Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86254/Gau-28893.inp" -scrdir="/home/scan-user-1/run/86254/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28894. 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.6338665.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 1.82717 0. 0.00005 Br 0.00003 0.00023 -1.79207 Br -0.00003 -0.00023 1.79207 Al -1.82719 0. -0.00005 Cl 2.86677 1.89582 0.0003 Cl 2.8667 -1.89586 -0.0002 Cl -2.86674 -1.89584 -0.00029 Cl -2.86672 1.89586 0.00019 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 1.827174 0.000001 0.000049 2 35 0 0.000031 0.000234 -1.792070 3 35 0 -0.000029 -0.000225 1.792070 4 13 0 -1.827191 0.000003 -0.000054 5 17 0 2.866767 1.895823 0.000299 6 17 0 2.866695 -1.895864 -0.000197 7 17 0 -2.866737 -1.895839 -0.000288 8 17 0 -2.866716 1.895859 0.000190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.559325 0.000000 3 Br 2.559299 3.584140 0.000000 4 Al 3.654365 2.559309 2.559342 0.000000 5 Cl 2.162150 3.876083 3.876075 5.062349 0.000000 6 Cl 2.162154 3.876049 3.876051 5.062300 3.791687 7 Cl 5.062313 3.876072 3.876069 2.162145 6.873847 8 Cl 5.062300 3.876058 3.876063 2.162148 5.733483 6 7 8 6 Cl 0.000000 7 Cl 5.733432 0.000000 8 Cl 6.873803 3.791698 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 1.827174 -0.000001 -0.000049 2 35 0 0.000031 -0.000234 1.792070 3 35 0 -0.000029 0.000225 -1.792070 4 13 0 -1.827191 -0.000003 0.000054 5 17 0 2.866767 -1.895823 -0.000299 6 17 0 2.866695 1.895864 0.000197 7 17 0 -2.866737 1.895839 0.000288 8 17 0 -2.866716 -1.895859 -0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005538 0.2757986 0.2751754 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 724.2140192314 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= 1998 LenP2D= 5582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.14D-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) = -2352.69556157 A.U. after 11 cycles NFock= 11 Conv=0.26D-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= 1998 LenP2D= 5582. 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=37384508. 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= 1.29D+02 4.86D+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= 1.31D+01 1.10D+00. 24 vectors produced by pass 2 Test12= 1.52D-14 3.70D-09 XBig12= 6.03D-02 6.67D-02. 24 vectors produced by pass 3 Test12= 1.52D-14 3.70D-09 XBig12= 7.56D-04 5.43D-03. 24 vectors produced by pass 4 Test12= 1.52D-14 3.70D-09 XBig12= 4.91D-06 5.49D-04. 19 vectors produced by pass 5 Test12= 1.52D-14 3.70D-09 XBig12= 1.14D-08 4.09D-05. 5 vectors produced by pass 6 Test12= 1.52D-14 3.70D-09 XBig12= 2.74D-11 1.36D-06. 2 vectors produced by pass 7 Test12= 1.52D-14 3.70D-09 XBig12= 3.46D-14 4.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 146 with 27 vectors. Isotropic polarizability for W= 0.000000 111.67 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 -- -101.59264-101.59264-101.59264-101.59264 -56.18756 Alpha occ. eigenvalues -- -56.18756 -9.49120 -9.49120 -9.49119 -9.49119 Alpha occ. eigenvalues -- -7.25149 -7.25149 -7.25148 -7.25148 -7.24424 Alpha occ. eigenvalues -- -7.24424 -7.24423 -7.24423 -7.24407 -7.24406 Alpha occ. eigenvalues -- -7.24406 -7.24406 -4.29089 -4.29083 -2.84258 Alpha occ. eigenvalues -- -2.84255 -2.84252 -2.84249 -2.84159 -2.84158 Alpha occ. eigenvalues -- -0.88989 -0.86995 -0.85863 -0.85473 -0.84850 Alpha occ. eigenvalues -- -0.84839 -0.50916 -0.49682 -0.43688 -0.43166 Alpha occ. eigenvalues -- -0.42279 -0.41228 -0.41063 -0.38703 -0.37556 Alpha occ. eigenvalues -- -0.37376 -0.36283 -0.36163 -0.35987 -0.35535 Alpha occ. eigenvalues -- -0.35411 -0.35085 -0.34832 -0.34600 Alpha virt. eigenvalues -- -0.12329 -0.11316 -0.06895 -0.02123 -0.00971 Alpha virt. eigenvalues -- -0.00646 0.01395 0.02793 0.03261 0.04621 Alpha virt. eigenvalues -- 0.04923 0.04961 0.05930 0.06776 0.14539 Alpha virt. eigenvalues -- 0.27173 0.28943 0.31312 0.31712 0.32673 Alpha virt. eigenvalues -- 0.36972 0.38887 0.42795 0.43090 0.43208 Alpha virt. eigenvalues -- 0.46498 0.47893 0.47912 0.62683 0.62936 Alpha virt. eigenvalues -- 0.63387 0.65248 0.66941 0.67138 0.69678 Alpha virt. eigenvalues -- 0.71739 0.71857 0.74075 0.76495 0.82144 Alpha virt. eigenvalues -- 0.82890 0.86941 0.86993 0.92641 4.55796 Alpha virt. eigenvalues -- 4.57305 4.59784 4.61633 4.62749 4.63659 Alpha virt. eigenvalues -- 4.63671 4.67328 5.76855 5.92113 5.94025 Alpha virt. eigenvalues -- 5.94790 5.95730 5.96536 5.98516 5.99649 Alpha virt. eigenvalues -- 6.00065 6.00305 6.00703 6.02104 6.08314 Alpha virt. eigenvalues -- 8.31276 8.75137 8.78789 8.80638 9.01042 Alpha virt. eigenvalues -- 121.99328 122.10917 218.33373 218.35834 218.36975 Alpha virt. eigenvalues -- 218.39152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.419703 0.137844 0.137848 -0.074426 0.265278 0.265276 2 Br 0.137844 7.021297 -0.066424 0.137848 -0.014107 -0.014109 3 Br 0.137848 -0.066424 7.021296 0.137846 -0.014108 -0.014109 4 Al -0.074426 0.137848 0.137846 11.419702 -0.001078 -0.001078 5 Cl 0.265278 -0.014107 -0.014108 -0.001078 17.117547 -0.015286 6 Cl 0.265276 -0.014109 -0.014109 -0.001078 -0.015286 17.117553 7 Cl -0.001078 -0.014108 -0.014108 0.265277 0.000000 0.000005 8 Cl -0.001078 -0.014109 -0.014108 0.265276 0.000005 0.000000 7 8 1 Al -0.001078 -0.001078 2 Br -0.014108 -0.014109 3 Br -0.014108 -0.014108 4 Al 0.265277 0.265276 5 Cl 0.000000 0.000005 6 Cl 0.000005 0.000000 7 Cl 17.117546 -0.015285 8 Cl -0.015285 17.117549 Mulliken charges: 1 1 Al 0.850633 2 Br -0.174132 3 Br -0.174133 4 Al 0.850634 5 Cl -0.338251 6 Cl -0.338253 7 Cl -0.338249 8 Cl -0.338250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.850633 2 Br -0.174132 3 Br -0.174133 4 Al 0.850634 5 Cl -0.338251 6 Cl -0.338253 7 Cl -0.338249 8 Cl -0.338250 APT charges: 1 1 Al 1.721000 2 Br -0.669037 3 Br -0.669037 4 Al 1.721003 5 Cl -0.525983 6 Cl -0.525984 7 Cl -0.525981 8 Cl -0.525982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.721000 2 Br -0.669037 3 Br -0.669037 4 Al 1.721003 5 Cl -0.525983 6 Cl -0.525984 7 Cl -0.525981 8 Cl -0.525982 Electronic spatial extent (au): = 3600.5899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.7144 YY= -122.6964 ZZ= -107.4826 XY= -0.0002 XZ= 0.0000 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4166 YY= -5.3986 ZZ= 9.8152 XY= -0.0002 XZ= 0.0000 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0006 ZZZ= 0.0001 XYY= -0.0003 XXY= 0.0001 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.8156 YYYY= -1292.2369 ZZZZ= -727.9561 XXXY= 0.0011 XXXZ= 0.0273 YYYX= -0.0021 YYYZ= -0.0378 ZZZX= 0.0225 ZZZY= -0.0349 XXYY= -854.4205 XXZZ= -625.4091 YYZZ= -333.0242 XXYZ= -0.0294 YYXZ= 0.0102 ZZXY= -0.0001 N-N= 7.242140192314D+02 E-N=-7.029544116996D+03 KE= 2.328066302014D+03 Exact polarizability: 133.345 0.000 109.703 0.000 0.002 91.947 Approx polarizability: 167.597 -0.001 162.881 0.001 0.004 132.202 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 1998 LenP2D= 5582. 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 --- -0.0024 -0.0012 0.0016 1.2879 1.9076 2.8419 Low frequencies --- 20.1583 55.6840 77.4376 Diagonal vibrational polarizability: 127.9939608 67.5744523 71.1540926 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 -- 20.1583 55.6840 77.4375 Red. masses -- 40.8339 34.9689 48.3867 Frc consts -- 0.0098 0.0639 0.1710 IR Inten -- 0.4710 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 8 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 85.7366 96.0519 99.1395 Red. masses -- 35.9377 44.8263 32.7694 Frc consts -- 0.1556 0.2437 0.1898 IR Inten -- 0.0000 7.0467 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.18 0.00 0.00 0.00 0.00 0.12 0.00 0.37 0.00 2 35 0.00 0.00 -0.13 0.00 0.00 0.34 0.00 0.00 0.00 3 35 0.00 0.00 0.13 0.00 0.00 0.34 0.00 0.00 0.00 4 13 -0.18 0.00 0.00 0.00 0.00 0.12 0.00 -0.37 0.00 5 17 0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 -0.14 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.14 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 118.7336 124.0995 129.0074 Red. masses -- 41.4605 46.4675 39.5359 Frc consts -- 0.3444 0.4216 0.3877 IR Inten -- 8.2484 0.0000 11.6508 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.00 0.00 0.00 0.00 -0.32 0.00 -0.34 0.00 2 35 0.28 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 3 35 0.28 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 4 13 0.13 0.00 0.00 0.00 0.00 0.32 0.00 -0.34 0.00 5 17 -0.36 -0.27 0.00 0.00 0.00 0.35 0.36 -0.17 0.00 6 17 -0.36 0.27 0.00 0.00 0.00 0.35 -0.36 -0.17 0.00 7 17 -0.36 -0.27 0.00 0.00 0.00 -0.35 0.36 -0.17 0.00 8 17 -0.36 0.27 0.00 0.00 0.00 -0.35 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 139.3501 155.4430 214.7436 Red. masses -- 31.4680 59.3952 36.4129 Frc consts -- 0.3600 0.8456 0.9893 IR Inten -- 0.0000 0.0000 123.2111 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.68 -0.25 0.00 0.00 -0.48 0.00 0.00 2 35 0.21 0.00 0.00 0.00 0.00 0.54 0.24 0.00 0.00 3 35 -0.21 0.00 0.00 0.00 0.00 -0.54 0.24 0.00 0.00 4 13 0.00 0.00 -0.68 0.25 0.00 0.00 -0.48 0.00 0.00 5 17 0.00 0.00 -0.02 0.14 0.24 0.00 -0.09 0.31 0.00 6 17 0.00 0.00 -0.02 0.14 -0.24 0.00 -0.09 -0.31 0.00 7 17 0.00 0.00 0.02 -0.14 -0.24 0.00 -0.09 0.31 0.00 8 17 0.00 0.00 0.02 -0.14 0.24 0.00 -0.09 -0.31 0.00 13 14 15 A A A Frequencies -- 229.0779 291.8645 429.3856 Red. masses -- 34.7590 30.0535 30.6776 Frc consts -- 1.0747 1.5084 3.3325 IR Inten -- 0.0000 160.1685 276.4163 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.00 0.00 0.00 0.68 0.52 0.00 0.00 2 35 0.00 0.00 0.18 0.00 0.00 -0.17 -0.03 0.00 0.00 3 35 0.00 0.00 -0.18 0.00 0.00 -0.17 -0.03 0.00 0.00 4 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.52 0.00 0.00 5 17 0.10 -0.35 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 6 17 0.10 0.35 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 7 17 -0.10 0.35 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 8 17 -0.10 -0.35 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 16 17 18 A A A Frequencies -- 459.6009 572.2849 579.6653 Red. masses -- 29.8547 29.1455 29.0729 Frc consts -- 3.7156 5.6240 5.7556 IR Inten -- 0.0000 0.0001 219.0222 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 5 17 -0.16 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 6 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 7 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 8 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 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 35 and mass 78.91834 Atom 4 has atomic number 13 and mass 26.98154 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3605.488706543.692756558.51269 X 1.00000 0.00002 0.00000 Y 0.00000 -0.00008 1.00000 Z -0.00002 1.00000 0.00008 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02402 0.01324 0.01321 Rotational constants (GHZ): 0.50055 0.27580 0.27518 Zero-point vibrational energy 23192.4 (Joules/Mol) 5.54311 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.00 80.12 111.42 123.36 138.20 (Kelvin) 142.64 170.83 178.55 185.61 200.49 223.65 308.97 329.59 419.93 617.79 661.26 823.39 834.01 Zero-point correction= 0.008834 (Hartree/Particle) Thermal correction to Energy= 0.022143 Thermal correction to Enthalpy= 0.023087 Thermal correction to Gibbs Free Energy= -0.036450 Sum of electronic and zero-point Energies= -2352.686728 Sum of electronic and thermal Energies= -2352.673419 Sum of electronic and thermal Enthalpies= -2352.672474 Sum of electronic and thermal Free Energies= -2352.732012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.895 37.561 125.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.403 Vibrational 12.117 31.600 48.438 Vibration 1 0.593 1.986 6.619 Vibration 2 0.596 1.975 4.605 Vibration 3 0.599 1.964 3.955 Vibration 4 0.601 1.959 3.755 Vibration 5 0.603 1.952 3.533 Vibration 6 0.604 1.950 3.471 Vibration 7 0.609 1.934 3.121 Vibration 8 0.610 1.929 3.036 Vibration 9 0.611 1.924 2.961 Vibration 10 0.615 1.914 2.813 Vibration 11 0.620 1.897 2.605 Vibration 12 0.645 1.819 2.003 Vibration 13 0.652 1.797 1.886 Vibration 14 0.687 1.689 1.463 Vibration 15 0.791 1.406 0.861 Vibration 16 0.818 1.340 0.767 Vibration 17 0.928 1.091 0.500 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.583403D+17 16.765969 38.605069 Total V=0 0.674674D+21 20.829094 47.960761 Vib (Bot) 0.505427D+02 1.703658 3.922818 Vib (Bot) 1 0.102758D+02 1.011817 2.329795 Vib (Bot) 2 0.371027D+01 0.569405 1.311104 Vib (Bot) 3 0.266052D+01 0.424966 0.978521 Vib (Bot) 4 0.239984D+01 0.380183 0.875403 Vib (Bot) 5 0.213823D+01 0.330055 0.759980 Vib (Bot) 6 0.207043D+01 0.316061 0.727758 Vib (Bot) 7 0.172165D+01 0.235944 0.543281 Vib (Bot) 8 0.164513D+01 0.216201 0.497822 Vib (Bot) 9 0.158065D+01 0.198837 0.457838 Vib (Bot) 10 0.145943D+01 0.164182 0.378044 Vib (Bot) 11 0.130237D+01 0.114736 0.264189 Vib (Bot) 12 0.923124D+00 -0.034740 -0.079991 Vib (Bot) 13 0.860134D+00 -0.065434 -0.150667 Vib (Bot) 14 0.654545D+00 -0.184060 -0.423815 Vib (Bot) 15 0.405981D+00 -0.391495 -0.901450 Vib (Bot) 16 0.370200D+00 -0.431564 -0.993712 Vib (Bot) 17 0.268324D+00 -0.571340 -1.315559 Vib (Bot) 18 0.262968D+00 -0.580098 -1.335724 Vib (V=0) 0.584499D+06 5.766784 13.278510 Vib (V=0) 1 0.107880D+02 1.032941 2.378434 Vib (V=0) 2 0.424381D+01 0.627756 1.445461 Vib (V=0) 3 0.320710D+01 0.506112 1.165366 Vib (V=0) 4 0.295138D+01 0.470025 1.082271 Vib (V=0) 5 0.269592D+01 0.430706 0.991738 Vib (V=0) 6 0.262995D+01 0.419948 0.966965 Vib (V=0) 7 0.229278D+01 0.360363 0.829766 Vib (V=0) 8 0.221944D+01 0.346243 0.797254 Vib (V=0) 9 0.215785D+01 0.334021 0.769112 Vib (V=0) 10 0.204270D+01 0.310205 0.714273 Vib (V=0) 11 0.189506D+01 0.277622 0.639248 Vib (V=0) 12 0.154984D+01 0.190286 0.438150 Vib (V=0) 13 0.149490D+01 0.174613 0.402061 Vib (V=0) 14 0.132367D+01 0.121779 0.280407 Vib (V=0) 15 0.114407D+01 0.058451 0.134588 Vib (V=0) 16 0.112213D+01 0.050044 0.115230 Vib (V=0) 17 0.106745D+01 0.028347 0.065271 Vib (V=0) 18 0.106494D+01 0.027323 0.062914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.445290D+07 6.648643 15.309065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000353 -0.000001269 -0.000000278 2 35 -0.000000304 0.000000224 -0.000000321 3 35 -0.000001015 0.000000209 -0.000000163 4 13 0.000002769 0.000000639 0.000001042 5 17 -0.000000266 0.000000234 -0.000000019 6 17 0.000000030 0.000000390 0.000000077 7 17 -0.000000807 -0.000000961 -0.000000191 8 17 -0.000000760 0.000000532 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002769 RMS 0.000000793 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 --- 0.00066 0.00410 0.00993 0.01220 0.01246 Eigenvalues --- 0.01638 0.01902 0.02215 0.02881 0.04124 Eigenvalues --- 0.04616 0.07731 0.09380 0.11327 0.21865 Eigenvalues --- 0.24456 0.36627 0.37432 Angle between quadratic step and forces= 61.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 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 3.45286 0.00000 0.00000 0.00000 0.00000 3.45286 Y1 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Z1 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 X2 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Y2 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 Z2 -3.38652 0.00000 0.00000 0.00000 0.00000 -3.38653 X3 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 Y3 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00044 Z3 3.38652 0.00000 0.00000 0.00000 0.00000 3.38653 X4 -3.45289 0.00000 0.00000 0.00003 0.00003 -3.45287 Y4 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 Z4 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00007 X5 5.41740 0.00000 0.00000 -0.00005 -0.00005 5.41735 Y5 3.58259 0.00000 0.00000 0.00000 0.00000 3.58259 Z5 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 X6 5.41727 0.00000 0.00000 0.00004 0.00004 5.41731 Y6 -3.58266 0.00000 0.00000 0.00000 0.00000 -3.58267 Z6 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 X7 -5.41735 0.00000 0.00000 -0.00001 -0.00001 -5.41736 Y7 -3.58262 0.00000 0.00000 0.00002 0.00002 -3.58259 Z7 -0.00054 0.00000 0.00000 -0.00002 -0.00002 -0.00056 X8 -5.41731 0.00000 0.00000 0.00000 0.00000 -5.41731 Y8 3.58265 0.00000 0.00000 0.00001 0.00001 3.58266 Z8 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.902109D-11 Optimization completed. -- Stationary point found. 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 4 minutes 58.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:45:04 2014.