Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83565/Gau-7621.inp" -scrdir="/home/scan-user-1/run/83565/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7622. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770869.cx1b/rwf --------------------------------------------------------------------- # freq b3lyp/6-311g(d,p) 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=4,6=6,7=101,11=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; ------------------ S8 Frequency 6311G ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.02869 -2.20095 0.49804 S -0.8289 -2.28364 -0.49817 S -2.20096 -1.02871 0.49803 S -2.28367 0.82893 -0.49809 S -1.0287 2.20092 0.49815 S 0.82891 2.28367 -0.49802 S 2.20095 1.02868 0.49814 S 2.28368 -0.8289 -0.49808 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 16 0 1.028686 -2.200949 0.498043 2 16 0 -0.828902 -2.283641 -0.498170 3 16 0 -2.200958 -1.028712 0.498026 4 16 0 -2.283667 0.828928 -0.498088 5 16 0 -1.028698 2.200920 0.498148 6 16 0 0.828913 2.283670 -0.498016 7 16 0 2.200946 1.028682 0.498139 8 16 0 2.283679 -0.828899 -0.498082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.109481 0.000000 3 S 3.435803 2.109453 0.000000 4 S 4.598273 3.435757 2.109481 0.000000 5 S 4.858938 4.598245 3.435799 2.109454 0.000000 6 S 4.598244 4.858876 4.598271 3.435757 2.109481 7 S 3.435798 4.598271 4.858974 4.598274 3.435803 8 S 2.109453 3.435758 4.598274 4.858913 4.598273 6 7 8 6 S 0.000000 7 S 2.109454 0.000000 8 S 3.435758 2.109481 0.000000 Stoichiometry S8 Framework group C1[X(S8)] 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 16 0 1.015741 -2.206953 0.498043 2 16 0 -0.842301 -2.278733 -0.498170 3 16 0 -2.206962 -1.015766 0.498026 4 16 0 -2.278759 0.842328 -0.498088 5 16 0 -1.015752 2.206924 0.498148 6 16 0 0.842313 2.278762 -0.498016 7 16 0 2.206950 1.015737 0.498139 8 16 0 2.278771 -0.842298 -0.498082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176071 0.6176005 0.3347618 Standard basis: 6-311G(d,p) (5D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 208 symmetry adapted basis functions of A symmetry. 208 basis functions, 368 primitive gaussians, 216 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1176.3995701651 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. NBasis= 208 RedAO= T EigKep= 1.97D-02 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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=241508194. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.74562683 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 208 NBasis= 208 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 208 NOA= 64 NOB= 64 NVA= 144 NVB= 144 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=241350824. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.41D-14 3.70D-09 XBig12= 3.41D+02 5.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.41D-14 3.70D-09 XBig12= 9.30D+01 2.25D+00. 24 vectors produced by pass 2 Test12= 3.41D-14 3.70D-09 XBig12= 1.78D+00 3.93D-01. 24 vectors produced by pass 3 Test12= 3.41D-14 3.70D-09 XBig12= 5.93D-02 6.14D-02. 24 vectors produced by pass 4 Test12= 3.41D-14 3.70D-09 XBig12= 7.40D-04 8.22D-03. 24 vectors produced by pass 5 Test12= 3.41D-14 3.70D-09 XBig12= 7.61D-06 6.42D-04. 24 vectors produced by pass 6 Test12= 3.41D-14 3.70D-09 XBig12= 3.32D-08 3.54D-05. 10 vectors produced by pass 7 Test12= 3.41D-14 3.70D-09 XBig12= 2.86D-10 3.88D-06. 3 vectors produced by pass 8 Test12= 3.41D-14 3.70D-09 XBig12= 5.48D-13 2.10D-07. 3 vectors produced by pass 9 Test12= 3.41D-14 3.70D-09 XBig12= 8.11D-16 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 184 with 27 vectors. Isotropic polarizability for W= 0.000000 156.51 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92364 -88.92364 -88.92364 -88.92364 -88.92364 Alpha occ. eigenvalues -- -88.92364 -88.92364 -88.92363 -8.00700 -8.00700 Alpha occ. eigenvalues -- -8.00698 -8.00698 -8.00696 -8.00696 -8.00691 Alpha occ. eigenvalues -- -8.00690 -5.97149 -5.97145 -5.97145 -5.97135 Alpha occ. eigenvalues -- -5.97135 -5.97124 -5.97124 -5.97120 -5.96762 Alpha occ. eigenvalues -- -5.96760 -5.96760 -5.96754 -5.96754 -5.96749 Alpha occ. eigenvalues -- -5.96749 -5.96747 -5.95995 -5.95995 -5.95995 Alpha occ. eigenvalues -- -5.95995 -5.95995 -5.95995 -5.95995 -5.95995 Alpha occ. eigenvalues -- -0.88261 -0.85312 -0.85312 -0.77351 -0.77350 Alpha occ. eigenvalues -- -0.66439 -0.66439 -0.59065 -0.48350 -0.45651 Alpha occ. eigenvalues -- -0.45651 -0.42134 -0.39614 -0.39613 -0.38901 Alpha occ. eigenvalues -- -0.38901 -0.35367 -0.30215 -0.30215 -0.29520 Alpha occ. eigenvalues -- -0.29520 -0.28565 -0.28565 -0.27882 Alpha virt. eigenvalues -- -0.11060 -0.11060 -0.09824 -0.06071 -0.06071 Alpha virt. eigenvalues -- -0.05775 -0.05775 -0.05598 0.11742 0.11742 Alpha virt. eigenvalues -- 0.12747 0.12748 0.12971 0.13142 0.13701 Alpha virt. eigenvalues -- 0.13701 0.15077 0.15363 0.15771 0.15771 Alpha virt. eigenvalues -- 0.16799 0.16800 0.19993 0.20396 0.20396 Alpha virt. eigenvalues -- 0.22589 0.22589 0.23295 0.23295 0.24163 Alpha virt. eigenvalues -- 0.24163 0.30385 0.33171 0.47545 0.53260 Alpha virt. eigenvalues -- 0.53260 0.53362 0.53362 0.54581 0.54581 Alpha virt. eigenvalues -- 0.59513 0.59513 0.59902 0.61076 0.61076 Alpha virt. eigenvalues -- 0.62107 0.62673 0.63876 0.63877 0.64607 Alpha virt. eigenvalues -- 0.64607 0.68341 0.68341 0.70390 0.70390 Alpha virt. eigenvalues -- 0.70719 0.71387 0.73348 0.74369 0.74369 Alpha virt. eigenvalues -- 0.75571 0.75571 0.76420 0.76420 0.83672 Alpha virt. eigenvalues -- 0.84081 0.85002 0.85002 0.87364 0.87364 Alpha virt. eigenvalues -- 0.87736 0.87737 1.03330 1.03330 1.04101 Alpha virt. eigenvalues -- 1.04376 1.04377 1.05491 1.05572 1.05572 Alpha virt. eigenvalues -- 1.50104 1.50259 1.50259 1.50270 1.50271 Alpha virt. eigenvalues -- 1.51281 1.51281 1.51939 1.58586 1.58586 Alpha virt. eigenvalues -- 1.62230 1.62230 1.63436 1.65437 1.67726 Alpha virt. eigenvalues -- 1.67726 1.74423 1.74423 1.75711 1.83163 Alpha virt. eigenvalues -- 1.83163 1.84053 1.84054 1.86181 7.30347 Alpha virt. eigenvalues -- 7.55685 7.55685 7.57039 7.66804 7.66804 Alpha virt. eigenvalues -- 7.69933 7.69934 17.10435 17.10731 17.10731 Alpha virt. eigenvalues -- 17.12684 17.12684 17.14784 17.14784 17.15421 Alpha virt. eigenvalues -- 17.19940 17.19940 17.21167 17.21167 17.21657 Alpha virt. eigenvalues -- 17.22631 17.22631 17.25410 17.27309 17.28936 Alpha virt. eigenvalues -- 17.28936 17.32929 17.32930 17.33538 17.33930 Alpha virt. eigenvalues -- 17.33930 188.41682 188.70334 188.70334 188.70842 Alpha virt. eigenvalues -- 188.82123 188.82123 188.85821 188.85822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.031985 0.030071 -0.047980 0.000555 0.002719 0.000556 2 S 0.030071 16.032001 0.030073 -0.047987 0.000556 0.002718 3 S -0.047980 0.030073 16.031984 0.030072 -0.047981 0.000555 4 S 0.000555 -0.047987 0.030072 16.032000 0.030073 -0.047986 5 S 0.002719 0.000556 -0.047981 0.030073 16.031984 0.030072 6 S 0.000556 0.002718 0.000555 -0.047986 0.030072 16.032001 7 S -0.047981 0.000555 0.002719 0.000556 -0.047980 0.030073 8 S 0.030073 -0.047986 0.000556 0.002718 0.000555 -0.047987 7 8 1 S -0.047981 0.030073 2 S 0.000555 -0.047986 3 S 0.002719 0.000556 4 S 0.000556 0.002718 5 S -0.047980 0.000555 6 S 0.030073 -0.047987 7 S 16.031984 0.030072 8 S 0.030072 16.032000 Mulliken charges: 1 1 S 0.000001 2 S -0.000001 3 S 0.000001 4 S -0.000001 5 S 0.000001 6 S -0.000001 7 S 0.000001 8 S -0.000001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000001 2 S -0.000001 3 S 0.000001 4 S -0.000001 5 S 0.000001 6 S -0.000001 7 S 0.000001 8 S -0.000001 APT charges: 1 1 S -0.000003 2 S 0.000006 3 S -0.000005 4 S 0.000002 5 S -0.000002 6 S 0.000006 7 S -0.000005 8 S 0.000002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.000003 2 S 0.000006 3 S -0.000005 4 S 0.000002 5 S -0.000002 6 S 0.000006 7 S -0.000005 8 S 0.000002 Electronic spatial extent (au): = 3050.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.0413 YY= -107.0414 ZZ= -107.1737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0442 YY= 0.0440 ZZ= -0.0882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2055.2459 YYYY= -2055.2264 ZZZZ= -318.7821 XXXY= 0.0016 XXXZ= -0.0112 YYYX= -0.0016 YYYZ= -0.0271 ZZZX= -0.0099 ZZZY= -0.0238 XXYY= -685.0786 XXZZ= -376.9666 YYZZ= -376.9630 XXYZ= -0.0090 YYXZ= -0.0037 ZZXY= 0.0000 N-N= 1.176399570165D+03 E-N=-9.927130571407D+03 KE= 3.181587517894D+03 Exact polarizability: 186.537 0.000 186.535 0.001 0.003 96.444 Approx polarizability: 358.930 0.000 358.927 0.002 0.005 175.621 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 --- -0.0023 -0.0012 -0.0008 2.5390 3.0684 3.0761 Low frequencies --- 71.3014 71.4381 140.7723 Diagonal vibrational polarizability: 3.8882746 3.8881391 2.8961152 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 -- 71.3014 71.4381 140.7723 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.0958 0.0961 0.3733 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.16 -0.21 -0.09 0.27 0.29 -0.19 -0.24 0.11 2 16 -0.13 -0.25 0.29 -0.03 -0.20 0.21 0.03 -0.31 -0.23 3 16 0.16 0.12 0.21 -0.27 -0.09 -0.29 0.24 -0.19 -0.11 4 16 0.25 -0.13 -0.29 0.20 -0.03 -0.21 0.31 0.03 0.23 5 16 -0.12 0.16 -0.21 0.09 -0.27 0.29 0.19 0.24 0.11 6 16 0.13 0.25 0.29 0.03 0.20 0.21 -0.03 0.31 -0.23 7 16 -0.16 -0.12 0.21 0.27 0.09 -0.29 -0.24 0.19 -0.11 8 16 -0.25 0.13 -0.29 -0.20 0.03 -0.21 -0.31 -0.03 0.23 4 5 6 A A A Frequencies -- 140.8220 185.8702 185.8712 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.3736 0.6508 0.6508 IR Inten -- 0.0000 4.4263 4.4265 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 -0.20 0.23 0.21 -0.18 -0.28 0.18 0.21 0.13 2 16 0.30 0.03 0.11 -0.18 -0.21 0.29 0.21 -0.18 0.11 3 16 0.20 0.24 -0.23 -0.21 0.18 -0.13 -0.18 -0.21 -0.28 4 16 -0.03 0.30 -0.11 0.18 0.21 -0.11 -0.21 0.18 0.29 5 16 -0.24 0.20 0.23 0.21 -0.18 0.28 0.18 0.21 -0.13 6 16 -0.30 -0.03 0.11 -0.18 -0.21 -0.29 0.21 -0.18 -0.11 7 16 -0.20 -0.24 -0.23 -0.21 0.18 0.13 -0.18 -0.21 0.28 8 16 0.03 -0.30 -0.11 0.18 0.21 0.11 -0.21 0.18 -0.29 7 8 9 A A A Frequencies -- 205.7340 238.1013 240.3289 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 0.7973 1.0679 1.0880 IR Inten -- 0.0000 6.1011 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.30 0.14 -0.15 0.32 0.00 -0.22 0.38 -0.07 2 16 0.11 0.31 -0.14 -0.12 -0.33 0.00 -0.19 -0.41 -0.07 3 16 0.30 0.14 0.14 0.32 0.15 0.00 0.22 -0.01 -0.03 4 16 0.31 -0.11 -0.14 -0.33 0.12 0.00 0.20 0.03 0.03 5 16 0.14 -0.30 0.14 0.15 -0.32 0.00 -0.22 0.38 0.07 6 16 -0.11 -0.31 -0.14 0.12 0.33 0.00 -0.19 -0.41 0.07 7 16 -0.30 -0.14 0.14 -0.32 -0.15 0.00 0.22 -0.01 0.03 8 16 -0.31 0.11 -0.14 0.33 -0.12 0.00 0.20 0.03 -0.03 10 11 12 A A A Frequencies -- 240.3314 334.4968 371.3819 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 1.0880 2.1077 2.5981 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.22 -0.03 0.32 0.15 0.00 0.26 0.19 -0.09 2 16 -0.03 0.20 0.03 -0.33 0.12 0.00 0.00 -0.09 -0.12 3 16 -0.38 -0.22 0.07 0.15 -0.32 0.00 -0.09 0.35 -0.08 4 16 0.41 -0.19 0.07 0.12 0.33 0.00 -0.16 -0.45 0.01 5 16 0.01 0.22 0.03 -0.32 -0.15 0.00 0.26 0.19 0.09 6 16 -0.03 0.20 -0.03 0.33 -0.12 0.00 0.00 -0.09 0.12 7 16 -0.38 -0.22 -0.07 -0.15 0.32 0.00 -0.09 0.35 0.08 8 16 0.41 -0.19 -0.07 -0.12 -0.33 0.00 -0.16 -0.45 -0.01 13 14 15 A A A Frequencies -- 371.3822 428.7823 428.7992 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 2.5981 3.4633 3.4636 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.35 -0.09 -0.08 -0.20 0.10 -0.22 -0.31 -0.22 0.09 2 16 0.45 -0.16 0.01 0.37 -0.06 0.09 -0.07 0.21 0.22 3 16 -0.19 0.26 0.09 -0.10 -0.20 0.22 0.22 -0.31 -0.09 4 16 0.09 0.00 0.12 0.06 0.37 -0.09 -0.21 -0.07 -0.22 5 16 -0.35 -0.09 0.08 0.20 -0.10 -0.22 0.31 0.22 0.09 6 16 0.45 -0.16 -0.01 -0.37 0.06 0.09 0.07 -0.21 0.22 7 16 -0.19 0.26 -0.09 0.10 0.20 0.22 -0.22 0.31 -0.09 8 16 0.09 0.00 -0.12 -0.06 -0.37 -0.09 0.21 0.07 -0.22 16 17 18 A A A Frequencies -- 435.3792 435.3794 446.6539 Red. masses -- 31.9721 31.9721 31.9721 Frc consts -- 3.5707 3.5707 3.7581 IR Inten -- 3.1007 3.1008 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.16 0.37 -0.16 -0.15 0.13 0.06 -0.12 0.33 2 16 -0.16 -0.15 -0.35 -0.15 0.16 0.17 -0.05 -0.13 -0.33 3 16 -0.15 0.16 0.13 0.16 0.15 -0.37 -0.12 -0.06 0.33 4 16 0.16 0.15 0.17 0.15 -0.16 0.35 -0.13 0.05 -0.33 5 16 0.15 -0.16 -0.37 -0.16 -0.15 -0.13 -0.06 0.12 0.33 6 16 -0.16 -0.15 0.35 -0.15 0.16 -0.17 0.05 0.13 -0.33 7 16 -0.15 0.16 -0.13 0.16 0.15 0.37 0.12 0.06 0.33 8 16 0.16 0.15 -0.17 0.15 -0.16 -0.35 0.13 -0.05 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 16 and mass 31.97207 Atom 8 has atomic number 16 and mass 31.97207 Molecular mass: 255.77657 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2922.150902922.182125391.11998 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00003 Z 0.00001 0.00003 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) 0.02964 0.02964 0.01607 Rotational constants (GHZ): 0.61761 0.61760 0.33476 Zero-point vibrational energy 29744.1 (Joules/Mol) 7.10901 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.59 102.78 202.54 202.61 267.43 (Kelvin) 267.43 296.00 342.57 345.78 345.78 481.27 534.34 534.34 616.92 616.95 626.41 626.41 642.63 Zero-point correction= 0.011329 (Hartree/Particle) Thermal correction to Energy= 0.022724 Thermal correction to Enthalpy= 0.023668 Thermal correction to Gibbs Free Energy= -0.027726 Sum of electronic and zero-point Energies= -3185.734298 Sum of electronic and thermal Energies= -3185.722903 Sum of electronic and thermal Enthalpies= -3185.721959 Sum of electronic and thermal Free Energies= -3185.773353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.260 36.250 108.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.517 Rotational 0.889 2.981 32.199 Vibrational 12.482 30.288 33.453 Vibration 1 0.598 1.968 4.117 Vibration 2 0.598 1.968 4.113 Vibration 3 0.615 1.913 2.793 Vibration 4 0.615 1.912 2.793 Vibration 5 0.632 1.859 2.269 Vibration 6 0.632 1.859 2.269 Vibration 7 0.640 1.832 2.081 Vibration 8 0.656 1.782 1.817 Vibration 9 0.657 1.779 1.800 Vibration 10 0.657 1.779 1.800 Vibration 11 0.716 1.607 1.238 Vibration 12 0.743 1.531 1.074 Vibration 13 0.743 1.531 1.074 Vibration 14 0.790 1.408 0.863 Vibration 15 0.790 1.408 0.863 Vibration 16 0.796 1.393 0.841 Vibration 17 0.796 1.393 0.841 Vibration 18 0.806 1.368 0.806 Q Log10(Q) Ln(Q) Total Bot 0.566498D+13 12.753199 29.365325 Total V=0 0.920733D+18 17.964134 41.363947 Vib (Bot) 0.145065D-01 -1.838439 -4.233161 Vib (Bot) 1 0.289203D+01 0.461204 1.061960 Vib (Bot) 2 0.288645D+01 0.460364 1.060026 Vib (Bot) 3 0.144413D+01 0.159606 0.367506 Vib (Bot) 4 0.144360D+01 0.159447 0.367140 Vib (Bot) 5 0.107838D+01 0.032770 0.075456 Vib (Bot) 6 0.107837D+01 0.032768 0.075450 Vib (Bot) 7 0.967039D+00 -0.014556 -0.033517 Vib (Bot) 8 0.824229D+00 -0.083952 -0.193307 Vib (Bot) 9 0.815763D+00 -0.088436 -0.203631 Vib (Bot) 10 0.815754D+00 -0.088441 -0.203643 Vib (Bot) 11 0.557037D+00 -0.254116 -0.585123 Vib (Bot) 12 0.489758D+00 -0.310019 -0.713845 Vib (Bot) 13 0.489757D+00 -0.310019 -0.713846 Vib (Bot) 14 0.406743D+00 -0.390680 -0.899574 Vib (Bot) 15 0.406722D+00 -0.390703 -0.899626 Vib (Bot) 16 0.398515D+00 -0.399555 -0.920010 Vib (Bot) 17 0.398515D+00 -0.399555 -0.920010 Vib (Bot) 18 0.384978D+00 -0.414564 -0.954568 Vib (V=0) 0.235774D+04 3.372497 7.765461 Vib (V=0) 1 0.343494D+01 0.535919 1.233999 Vib (V=0) 2 0.342943D+01 0.535222 1.232395 Vib (V=0) 3 0.202824D+01 0.307119 0.707167 Vib (V=0) 4 0.202774D+01 0.307012 0.706920 Vib (V=0) 5 0.168865D+01 0.227540 0.523931 Vib (V=0) 6 0.168865D+01 0.227539 0.523928 Vib (V=0) 7 0.158865D+01 0.201029 0.462886 Vib (V=0) 8 0.146403D+01 0.165550 0.381193 Vib (V=0) 9 0.145680D+01 0.163400 0.376243 Vib (V=0) 10 0.145679D+01 0.163398 0.376238 Vib (V=0) 11 0.124853D+01 0.096397 0.221963 Vib (V=0) 12 0.119990D+01 0.079146 0.182240 Vib (V=0) 13 0.119990D+01 0.079146 0.182239 Vib (V=0) 14 0.114455D+01 0.058633 0.135008 Vib (V=0) 15 0.114453D+01 0.058628 0.134996 Vib (V=0) 16 0.113939D+01 0.056671 0.130489 Vib (V=0) 17 0.113939D+01 0.056671 0.130489 Vib (V=0) 18 0.113104D+01 0.053477 0.123135 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160785D+09 8.206246 18.895581 Rotational 0.242880D+07 6.385391 14.702906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000714 -0.000003561 -0.000000214 2 16 -0.000001394 0.000004671 0.000000099 3 16 -0.000003249 0.000000939 -0.000000205 4 16 0.000005186 0.000001308 0.000000371 5 16 0.000000643 0.000003457 -0.000000250 6 16 0.000001541 -0.000004704 0.000000116 7 16 0.000003191 -0.000000794 -0.000000207 8 16 -0.000005204 -0.000001317 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000002532 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 --- 0.00615 0.00617 0.02398 0.02399 0.04180 Eigenvalues --- 0.04180 0.05121 0.06859 0.06988 0.06988 Eigenvalues --- 0.13538 0.16688 0.16688 0.22245 0.22247 Eigenvalues --- 0.22935 0.22935 0.24138 Angle between quadratic step and forces= 40.27 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 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 1.94393 0.00000 0.00000 0.00002 0.00002 1.94396 Y1 -4.15919 0.00000 0.00000 -0.00005 -0.00005 -4.15924 Z1 0.94116 0.00000 0.00000 -0.00001 -0.00001 0.94116 X2 -1.56640 0.00000 0.00000 0.00001 0.00001 -1.56638 Y2 -4.31546 0.00000 0.00000 0.00004 0.00004 -4.31541 Z2 -0.94140 0.00000 0.00000 0.00000 0.00000 -0.94140 X3 -4.15921 0.00000 0.00000 -0.00002 -0.00002 -4.15923 Y3 -1.94398 0.00000 0.00000 -0.00001 -0.00001 -1.94400 Z3 0.94113 0.00000 0.00000 0.00001 0.00001 0.94115 X4 -4.31551 0.00001 0.00000 0.00008 0.00008 -4.31543 Y4 1.56645 0.00000 0.00000 -0.00002 -0.00002 1.56642 Z4 -0.94125 0.00000 0.00000 -0.00001 -0.00001 -0.94126 X5 -1.94396 0.00000 0.00000 -0.00002 -0.00002 -1.94398 Y5 4.15914 0.00000 0.00000 0.00005 0.00005 4.15919 Z5 0.94136 0.00000 0.00000 -0.00001 -0.00001 0.94135 X6 1.56642 0.00000 0.00000 -0.00001 -0.00001 1.56641 Y6 4.31551 0.00000 0.00000 -0.00004 -0.00004 4.31547 Z6 -0.94111 0.00000 0.00000 0.00001 0.00001 -0.94111 X7 4.15919 0.00000 0.00000 0.00002 0.00002 4.15920 Y7 1.94393 0.00000 0.00000 0.00002 0.00002 1.94394 Z7 0.94135 0.00000 0.00000 0.00001 0.00001 0.94136 X8 4.31553 -0.00001 0.00000 -0.00008 -0.00008 4.31545 Y8 -1.56639 0.00000 0.00000 0.00002 0.00002 -1.56637 Z8 -0.94124 0.00000 0.00000 -0.00001 -0.00001 -0.94125 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-7.421373D-10 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 11 minutes 26.5 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:05:08 2013.