Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86283/Gau-3706.inp" -scrdir="/home/scan-user-1/run/86283/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3707. 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.6339022.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 -2.41234 0. 0. Al 1.14357 0. 0.00001 Cl -3.44984 -1.89322 -0.00001 Cl -3.44981 1.89324 0.00001 Cl -0.65355 -0.00001 -1.63025 Br 2.22869 2.02541 0. Cl -0.65356 -0.00001 1.63024 Br 2.2287 -2.02541 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 -2.412336 -0.000004 -0.000003 2 13 0 1.143571 -0.000003 0.000005 3 17 0 -3.449839 -1.893222 -0.000007 4 17 0 -3.449805 1.893235 0.000012 5 17 0 -0.653552 -0.000011 -1.630248 6 35 0 2.228690 2.025413 -0.000004 7 17 0 -0.653559 -0.000005 1.630235 8 35 0 2.228703 -2.025409 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555907 0.000000 3 Cl 2.158862 4.968269 0.000000 4 Cl 2.158864 4.968244 3.786457 0.000000 5 Cl 2.398128 2.426392 3.749821 3.749821 0.000000 6 Br 5.063737 2.297780 6.899376 5.680033 3.881669 7 Cl 2.398119 2.426381 3.749819 3.749797 3.260483 8 Br 5.063745 2.297777 5.680080 6.899364 3.881670 6 7 8 6 Br 0.000000 7 Cl 3.881669 0.000000 8 Br 4.050822 3.881667 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 2.412336 -0.000004 0.000003 2 13 0 -1.143571 -0.000003 -0.000005 3 17 0 3.449839 -1.893222 0.000007 4 17 0 3.449805 1.893235 -0.000012 5 17 0 0.653552 -0.000011 1.630248 6 35 0 -2.228690 2.025413 0.000004 7 17 0 0.653559 -0.000005 -1.630235 8 35 0 -2.228703 -2.025409 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4661983 0.2499739 0.1848480 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 797.5847520994 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= 2119 LenP2D= 5738. 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) = -2352.70664911 A.U. after 12 cycles NFock= 12 Conv=0.35D-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= 2119 LenP2D= 5738. 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= 1.50D+02 6.35D+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= 1.68D+01 9.80D-01. 24 vectors produced by pass 2 Test12= 1.52D-14 3.70D-09 XBig12= 8.73D-02 7.43D-02. 24 vectors produced by pass 3 Test12= 1.52D-14 3.70D-09 XBig12= 2.53D-03 1.01D-02. 24 vectors produced by pass 4 Test12= 1.52D-14 3.70D-09 XBig12= 1.67D-05 9.92D-04. 17 vectors produced by pass 5 Test12= 1.52D-14 3.70D-09 XBig12= 4.47D-08 7.98D-05. 5 vectors produced by pass 6 Test12= 1.52D-14 3.70D-09 XBig12= 8.62D-11 2.16D-06. 2 vectors produced by pass 7 Test12= 1.52D-14 3.70D-09 XBig12= 7.21D-14 5.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-15 Solved reduced A of dimension 144 with 27 vectors. Isotropic polarizability for W= 0.000000 107.21 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 -- -101.63982-101.63982-101.59121-101.59121 -56.18947 Alpha occ. eigenvalues -- -56.18705 -9.53883 -9.53879 -9.48983 -9.48983 Alpha occ. eigenvalues -- -7.29717 -7.29717 -7.29478 -7.29477 -7.29069 Alpha occ. eigenvalues -- -7.29068 -7.25013 -7.25013 -7.24282 -7.24281 Alpha occ. eigenvalues -- -7.24270 -7.24270 -4.29223 -4.29018 -2.84397 Alpha occ. eigenvalues -- -2.84390 -2.84304 -2.84190 -2.84174 -2.84088 Alpha occ. eigenvalues -- -0.91440 -0.88984 -0.85647 -0.84752 -0.83970 Alpha occ. eigenvalues -- -0.83215 -0.52267 -0.50049 -0.45934 -0.43804 Alpha occ. eigenvalues -- -0.43227 -0.41728 -0.40421 -0.39919 -0.39605 Alpha occ. eigenvalues -- -0.38161 -0.36389 -0.36217 -0.35165 -0.34842 Alpha occ. eigenvalues -- -0.34410 -0.34368 -0.33302 -0.32938 Alpha virt. eigenvalues -- -0.12039 -0.09532 -0.06726 -0.01393 -0.00710 Alpha virt. eigenvalues -- 0.00095 0.00692 0.03100 0.03959 0.04438 Alpha virt. eigenvalues -- 0.05812 0.06010 0.06381 0.07231 0.15873 Alpha virt. eigenvalues -- 0.22689 0.28517 0.29342 0.31601 0.32067 Alpha virt. eigenvalues -- 0.33784 0.35625 0.44567 0.45088 0.45772 Alpha virt. eigenvalues -- 0.47467 0.48531 0.49020 0.58852 0.60453 Alpha virt. eigenvalues -- 0.61085 0.63003 0.63527 0.68230 0.69826 Alpha virt. eigenvalues -- 0.72939 0.73201 0.74737 0.77865 0.78620 Alpha virt. eigenvalues -- 0.80301 0.87836 0.90839 1.04307 4.56919 Alpha virt. eigenvalues -- 4.56938 4.57792 4.58693 4.61049 4.61458 Alpha virt. eigenvalues -- 4.61745 4.70678 5.87995 5.90761 5.92538 Alpha virt. eigenvalues -- 5.94329 5.95931 5.96304 5.97247 5.98728 Alpha virt. eigenvalues -- 5.99035 5.99757 6.01083 6.02015 6.83453 Alpha virt. eigenvalues -- 6.85356 8.69166 8.75505 8.78235 8.92242 Alpha virt. eigenvalues -- 122.01055 122.01754 218.27015 218.31903 218.35971 Alpha virt. eigenvalues -- 218.51581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.147928 -0.063071 0.289013 0.289013 0.117947 -0.002908 2 Al -0.063071 11.401145 -0.001977 -0.001977 0.104469 0.296929 3 Cl 0.289013 -0.001977 17.107289 -0.015901 -0.013878 0.000070 4 Cl 0.289013 -0.001977 -0.015901 17.107291 -0.013878 0.001049 5 Cl 0.117947 0.104469 -0.013878 -0.013878 17.277685 -0.017665 6 Br -0.002908 0.296929 0.000070 0.001049 -0.017665 7.010475 7 Cl 0.117944 0.104467 -0.013878 -0.013879 -0.042771 -0.017665 8 Br -0.002907 0.296929 0.001049 0.000070 -0.017665 -0.031256 7 8 1 Al 0.117944 -0.002907 2 Al 0.104467 0.296929 3 Cl -0.013878 0.001049 4 Cl -0.013879 0.000070 5 Cl -0.042771 -0.017665 6 Br -0.017665 -0.031256 7 Cl 17.277691 -0.017665 8 Br -0.017665 7.010475 Mulliken charges: 1 1 Al 1.107040 2 Al 0.863085 3 Cl -0.351788 4 Cl -0.351788 5 Cl -0.394244 6 Br -0.239030 7 Cl -0.394245 8 Br -0.239030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.107040 2 Al 0.863085 3 Cl -0.351788 4 Cl -0.351788 5 Cl -0.394244 6 Br -0.239030 7 Cl -0.394245 8 Br -0.239030 APT charges: 1 1 Al 1.785277 2 Al 1.744007 3 Cl -0.524813 4 Cl -0.524813 5 Cl -0.759901 6 Br -0.479928 7 Cl -0.759902 8 Br -0.479928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.785277 2 Al 1.744007 3 Cl -0.524813 4 Cl -0.524813 5 Cl -0.759901 6 Br -0.479928 7 Cl -0.759902 8 Br -0.479928 Electronic spatial extent (au): = 3298.6469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7848 Y= -0.0001 Z= 0.0000 Tot= 0.7848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.2210 YY= -120.1119 ZZ= -109.8481 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8273 YY= -3.7183 ZZ= 6.5456 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -190.6288 YYY= -0.0001 ZZZ= -0.0003 XYY= -69.7550 XXY= 0.0001 XXZ= 0.0001 XZZ= -53.4612 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3690.0277 YYYY= -1457.2383 ZZZZ= -569.3770 XXXY= 0.0015 XXXZ= 0.0004 YYYX= 0.0002 YYYZ= 0.0009 ZZZX= 0.0000 ZZZY= 0.0008 XXYY= -916.6784 XXZZ= -654.5394 YYZZ= -336.8163 XXYZ= 0.0007 YYXZ= -0.0001 ZZXY= 0.0002 N-N= 7.975847520994D+02 E-N=-7.175284689376D+03 KE= 2.328058216280D+03 Exact polarizability: 124.284 0.000 131.970 0.000 0.000 65.378 Approx polarizability: 144.837 0.000 194.289 0.000 0.000 89.146 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2119 LenP2D= 5738. 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 --- -0.0027 -0.0020 0.0017 2.3274 2.4412 3.8334 Low frequencies --- 20.8580 44.6463 69.9724 Diagonal vibrational polarizability: 129.9923472 58.5335587 58.3330422 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 -- 20.8580 44.6462 69.9724 Red. masses -- 43.6967 43.5943 50.4934 Frc consts -- 0.0112 0.0512 0.1457 IR Inten -- 0.2865 0.0000 0.5095 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.02 0.00 0.00 0.00 0.00 0.30 0.00 0.00 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.09 0.00 0.00 3 17 0.45 0.27 0.00 0.00 0.00 0.61 0.47 0.09 0.00 4 17 -0.45 0.27 0.00 0.00 0.00 -0.61 0.47 -0.09 0.00 5 17 0.00 -0.33 0.00 0.00 0.17 0.00 0.19 0.00 -0.07 6 35 0.31 0.04 0.00 0.00 0.00 0.31 -0.36 -0.24 0.00 7 17 0.00 -0.33 0.00 0.00 -0.17 0.00 0.19 0.00 0.07 8 35 -0.31 0.04 0.00 0.00 0.00 -0.31 -0.36 0.24 0.00 4 5 6 A A A Frequencies -- 89.0856 99.9157 101.3922 Red. masses -- 43.6421 35.9174 36.0812 Frc consts -- 0.2041 0.2113 0.2185 IR Inten -- 0.0829 0.0000 8.7965 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 2 13 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 3 17 -0.42 0.17 0.00 0.00 0.00 -0.30 0.00 0.00 0.30 4 17 0.42 0.17 0.00 0.00 0.00 0.30 0.00 0.00 0.30 5 17 0.00 0.20 0.00 0.00 0.63 0.00 -0.12 0.00 -0.48 6 35 0.30 -0.18 0.00 0.00 0.00 0.10 0.00 0.00 0.19 7 17 0.00 0.20 0.00 0.00 -0.63 0.00 0.12 0.00 -0.48 8 35 -0.30 -0.18 0.00 0.00 0.00 -0.10 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 115.1901 141.1932 156.0513 Red. masses -- 40.3555 29.6544 35.8069 Frc consts -- 0.3155 0.3483 0.5137 IR Inten -- 14.6565 0.9604 14.2275 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.00 0.00 0.00 0.00 0.61 0.00 -0.32 0.00 2 13 -0.37 0.00 0.00 0.00 0.00 -0.59 0.00 -0.08 0.00 3 17 0.43 0.30 0.00 0.00 0.00 -0.26 0.34 -0.18 0.00 4 17 0.43 -0.30 0.00 0.00 0.00 -0.26 -0.34 -0.18 0.00 5 17 -0.26 0.00 -0.07 -0.24 0.00 0.09 0.00 0.53 0.00 6 35 0.01 0.27 0.00 0.00 0.00 0.07 0.11 -0.08 0.00 7 17 -0.26 0.00 0.07 0.24 0.00 0.09 0.00 0.53 0.00 8 35 0.01 -0.27 0.00 0.00 0.00 0.07 -0.11 -0.08 0.00 10 11 12 A A A Frequencies -- 178.5696 199.5781 242.8010 Red. masses -- 42.5225 32.8403 37.3229 Frc consts -- 0.7989 0.7707 1.2964 IR Inten -- 0.7219 0.6326 29.2151 Atom AN X Y Z X Y Z X Y Z 1 13 0.47 0.00 0.00 0.00 0.00 0.32 -0.29 0.00 0.00 2 13 -0.21 0.00 0.00 0.00 0.00 -0.41 0.10 0.00 0.00 3 17 -0.06 -0.37 0.00 0.00 0.00 0.10 -0.07 0.23 0.00 4 17 -0.06 0.37 0.00 0.00 0.00 0.10 -0.07 -0.23 0.00 5 17 0.27 0.00 -0.22 0.59 0.00 0.00 0.38 0.00 0.46 6 35 -0.14 0.30 0.00 0.00 0.00 -0.03 -0.11 0.16 0.00 7 17 0.27 0.00 0.22 -0.59 0.00 0.00 0.38 0.00 -0.46 8 35 -0.14 -0.30 0.00 0.00 0.00 -0.03 -0.11 -0.16 0.00 13 14 15 A A A Frequencies -- 285.4610 333.0813 379.4171 Red. masses -- 34.2058 29.2178 30.2319 Frc consts -- 1.6423 1.9098 2.5642 IR Inten -- 57.9684 138.4461 283.0759 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.00 0.00 0.00 0.00 0.65 0.15 0.00 0.00 2 13 0.12 0.00 0.00 0.00 0.00 0.55 0.90 0.00 0.00 3 17 0.17 -0.33 0.00 0.00 0.00 -0.05 -0.08 0.15 0.00 4 17 0.17 0.33 0.00 0.00 0.00 -0.05 -0.08 -0.15 0.00 5 17 -0.30 0.00 0.46 0.02 0.00 -0.37 -0.16 0.00 -0.12 6 35 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 7 17 -0.30 0.00 -0.46 -0.02 0.00 -0.37 -0.16 0.00 0.12 8 35 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 16 17 18 A A A Frequencies -- 470.2421 475.7615 583.7536 Red. masses -- 29.4987 30.1683 29.0586 Frc consts -- 3.8432 4.0233 5.8342 IR Inten -- 94.1582 120.5957 132.5618 Atom AN X Y Z X Y Z X Y Z 1 13 0.79 0.00 0.00 0.00 -0.04 0.00 0.00 0.86 0.00 2 13 -0.27 0.00 0.00 0.00 0.97 0.00 0.00 0.05 0.00 3 17 -0.19 0.32 0.00 -0.02 0.02 0.00 0.17 -0.32 0.00 4 17 -0.19 -0.32 0.00 0.02 0.02 0.00 -0.17 -0.32 0.00 5 17 -0.05 0.00 0.10 0.00 -0.03 0.00 0.00 -0.02 0.00 6 35 0.02 -0.03 0.00 0.08 -0.16 0.00 0.00 -0.01 0.00 7 17 -0.05 0.00 -0.10 0.00 -0.03 0.00 0.00 -0.02 0.00 8 35 0.02 0.03 0.00 -0.08 -0.16 0.00 0.00 -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 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 35 and mass 78.91834 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 -- 3871.187937219.719799763.38183 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) 0.02237 0.01200 0.00887 Rotational constants (GHZ): 0.46620 0.24997 0.18485 Zero-point vibrational energy 23847.4 (Joules/Mol) 5.69966 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.01 64.24 100.67 128.17 143.76 (Kelvin) 145.88 165.73 203.15 224.52 256.92 287.15 349.34 410.71 479.23 545.90 676.57 684.51 839.89 Zero-point correction= 0.009083 (Hartree/Particle) Thermal correction to Energy= 0.022134 Thermal correction to Enthalpy= 0.023078 Thermal correction to Gibbs Free Energy= -0.035978 Sum of electronic and zero-point Energies= -2352.697566 Sum of electronic and thermal Energies= -2352.684515 Sum of electronic and thermal Enthalpies= -2352.683571 Sum of electronic and thermal Free Energies= -2352.742627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.889 37.488 124.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.967 Vibrational 12.112 31.527 46.861 Vibration 1 0.593 1.986 6.551 Vibration 2 0.595 1.980 5.041 Vibration 3 0.598 1.968 4.154 Vibration 4 0.602 1.957 3.680 Vibration 5 0.604 1.949 3.456 Vibration 6 0.604 1.948 3.427 Vibration 7 0.608 1.937 3.180 Vibration 8 0.615 1.912 2.788 Vibration 9 0.620 1.896 2.597 Vibration 10 0.629 1.869 2.343 Vibration 11 0.638 1.840 2.137 Vibration 12 0.659 1.775 1.782 Vibration 13 0.683 1.701 1.501 Vibration 14 0.715 1.609 1.245 Vibration 15 0.749 1.514 1.041 Vibration 16 0.827 1.316 0.737 Vibration 17 0.832 1.304 0.722 Vibration 18 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.353779D+17 16.548732 38.104863 Total V=0 0.532852D+21 20.726607 47.724775 Vib (Bot) 0.230800D+02 1.363235 3.138965 Vib (Bot) 1 0.993082D+01 0.996985 2.295643 Vib (Bot) 2 0.463253D+01 0.665818 1.533103 Vib (Bot) 3 0.294750D+01 0.469454 1.080957 Vib (Bot) 4 0.230832D+01 0.363295 0.836519 Vib (Bot) 5 0.205404D+01 0.312610 0.719810 Vib (Bot) 6 0.202355D+01 0.306114 0.704853 Vib (Bot) 7 0.177603D+01 0.249450 0.574379 Vib (Bot) 8 0.143966D+01 0.158260 0.364406 Vib (Bot) 9 0.129706D+01 0.112961 0.260101 Vib (Bot) 10 0.112533D+01 0.051279 0.118075 Vib (Bot) 11 0.999246D+00 -0.000328 -0.000755 Vib (Bot) 12 0.806543D+00 -0.093373 -0.214999 Vib (Bot) 13 0.671558D+00 -0.172916 -0.398154 Vib (Bot) 14 0.559897D+00 -0.251892 -0.580003 Vib (Bot) 15 0.476729D+00 -0.321728 -0.740806 Vib (Bot) 16 0.358623D+00 -0.445361 -1.025482 Vib (Bot) 17 0.352810D+00 -0.452459 -1.041826 Vib (Bot) 18 0.260056D+00 -0.584932 -1.346856 Vib (V=0) 0.347624D+06 5.541110 12.758877 Vib (V=0) 1 0.104434D+02 1.018842 2.345971 Vib (V=0) 2 0.515943D+01 0.712602 1.640827 Vib (V=0) 3 0.348961D+01 0.542777 1.249789 Vib (V=0) 4 0.286185D+01 0.456647 1.051468 Vib (V=0) 5 0.261402D+01 0.417309 0.960890 Vib (V=0) 6 0.258441D+01 0.412361 0.949496 Vib (V=0) 7 0.234507D+01 0.370155 0.852314 Vib (V=0) 8 0.202401D+01 0.306213 0.705082 Vib (V=0) 9 0.189010D+01 0.276484 0.636628 Vib (V=0) 10 0.173141D+01 0.238399 0.548935 Vib (V=0) 11 0.161736D+01 0.208806 0.480795 Vib (V=0) 12 0.144895D+01 0.161054 0.370841 Vib (V=0) 13 0.133725D+01 0.126213 0.290617 Vib (V=0) 14 0.125066D+01 0.097138 0.223668 Vib (V=0) 15 0.119085D+01 0.075856 0.174666 Vib (V=0) 16 0.111531D+01 0.047397 0.109136 Vib (V=0) 17 0.111194D+01 0.046083 0.106109 Vib (V=0) 18 0.106359D+01 0.026773 0.061646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.591329D+07 6.771829 15.592712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000705 0.000000753 -0.000000680 2 13 -0.000000431 0.000000549 -0.000000792 3 17 -0.000000209 -0.000000131 -0.000000002 4 17 -0.000000227 -0.000000347 -0.000000190 5 17 -0.000000174 -0.000000046 0.000000964 6 35 -0.000000127 -0.000000160 0.000000100 7 17 0.000000323 -0.000000233 0.000000527 8 35 0.000000140 -0.000000385 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000964 RMS 0.000000435 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 0.00361 0.01010 0.01393 0.01396 Eigenvalues --- 0.01505 0.02102 0.02281 0.03482 0.05059 Eigenvalues --- 0.05104 0.09103 0.10777 0.12461 0.19606 Eigenvalues --- 0.25355 0.30120 0.37979 Angle between quadratic step and forces= 69.51 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.55865 0.00000 0.00000 0.00001 0.00001 -4.55865 Y1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.16104 0.00000 0.00000 0.00000 0.00000 2.16104 Y2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 -6.51925 0.00000 0.00000 0.00002 0.00002 -6.51923 Y3 -3.57767 0.00000 0.00000 0.00000 0.00000 -3.57767 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 X4 -6.51919 0.00000 0.00000 -0.00003 -0.00004 -6.51922 Y4 3.57770 0.00000 0.00000 -0.00001 -0.00002 3.57768 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X5 -1.23503 0.00000 0.00000 0.00000 0.00000 -1.23503 Y5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Z5 -3.08072 0.00000 0.00000 0.00001 0.00001 -3.08071 X6 4.21161 0.00000 0.00000 0.00002 0.00002 4.21163 Y6 3.82748 0.00000 0.00000 -0.00001 -0.00001 3.82747 Z6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X7 -1.23505 0.00000 0.00000 0.00001 0.00001 -1.23504 Y7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 Z7 3.08070 0.00000 0.00000 0.00001 0.00001 3.08071 X8 4.21164 0.00000 0.00000 -0.00002 -0.00002 4.21162 Y8 -3.82747 0.00000 0.00000 -0.00002 -0.00001 -3.82748 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 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.609638D-11 Optimization completed. -- Stationary point found. 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00000023,-0.00000053,-0.00000014,0.00000038,-0.00000007\\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 5 minutes 10.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:33:06 2014.