Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4928. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3 )3\acc_S(CH3)3_FREQ_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=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=2,38=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 = 1 Multiplicity = 1 C 0. 1.64327 -0.2654 H -0.89067 2.16971 0.08293 H 0.89067 2.16971 0.08293 H 0. 1.54802 -1.35258 C 1.42311 -0.82164 -0.2654 H 1.43369 -1.8562 0.08293 H 2.32436 -0.31351 0.08293 H 1.34062 -0.77401 -1.35258 C -1.42311 -0.82164 -0.2654 H -1.43369 -1.8562 0.08293 H -2.32436 -0.31351 0.08293 H -1.34062 -0.77401 -1.35258 S 0. 0. 0.52108 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 6 0 0.000000 1.643271 -0.265397 2 1 0 -0.890670 2.169707 0.082932 3 1 0 0.890670 2.169707 0.082932 4 1 0 0.000000 1.548016 -1.352584 5 6 0 1.423114 -0.821635 -0.265397 6 1 0 1.433686 -1.856197 0.082932 7 1 0 2.324357 -0.313511 0.082932 8 1 0 1.340621 -0.774008 -1.352584 9 6 0 -1.423114 -0.821635 -0.265397 10 1 0 -1.433686 -1.856197 0.082932 11 1 0 -2.324357 -0.313511 0.082932 12 1 0 -1.340621 -0.774008 -1.352584 13 16 0 0.000000 0.000000 0.521082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091678 0.000000 3 H 1.091678 1.781340 0.000000 4 H 1.091352 1.800139 1.800139 0.000000 5 C 2.846228 3.797770 3.058260 2.970265 0.000000 6 H 3.797771 4.648713 4.062360 3.962932 1.091679 7 H 3.058262 4.062360 2.867373 3.305847 1.091679 8 H 2.970266 3.962931 3.305846 2.681242 1.091352 9 C 2.846228 3.058260 3.797770 2.970265 2.846228 10 H 3.797771 4.062360 4.648713 3.962932 3.058261 11 H 3.058262 2.867373 4.062360 3.305847 3.797771 12 H 2.970266 3.305846 3.962931 2.681242 2.970265 13 S 1.821782 2.385979 2.385979 2.430427 1.821781 6 7 8 9 10 6 H 0.000000 7 H 1.781341 0.000000 8 H 1.800139 1.800139 0.000000 9 C 3.058261 3.797771 2.970265 0.000000 10 H 2.867372 4.062360 3.305846 1.091679 0.000000 11 H 4.062360 4.648714 3.962932 1.091679 1.781341 12 H 3.305846 3.962932 2.681242 1.091352 1.800139 13 S 2.385980 2.385980 2.430427 1.821781 2.385980 11 12 13 11 H 0.000000 12 H 1.800139 0.000000 13 S 2.385980 2.430427 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group CS[SG(CHS),X(C2H8)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265397 1.643271 0.000000 2 1 0 0.082932 2.169707 0.890670 3 1 0 0.082932 2.169707 -0.890670 4 1 0 -1.352584 1.548016 0.000000 5 6 0 -0.265397 -0.821635 -1.423114 6 1 0 0.082932 -1.856197 -1.433686 7 1 0 0.082932 -0.313511 -2.324357 8 1 0 -1.352584 -0.774008 -1.340621 9 6 0 -0.265397 -0.821635 1.423114 10 1 0 0.082932 -1.856197 1.433686 11 1 0 0.082932 -0.313511 2.324357 12 1 0 -1.352584 -0.774008 1.340621 13 16 0 0.521082 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9115603 5.9115594 3.6695777 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0010820511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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= 109 RedAO= T EigKep= 4.72D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27043753. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. 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) = -517.683272465 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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 symmetry-blocked form, NReq=26993304. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 6.84D-15 3.70D-09 XBig12= 3.65D+01 2.76D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.84D-15 3.70D-09 XBig12= 2.86D+00 7.20D-01. 27 vectors produced by pass 2 Test12= 6.84D-15 3.70D-09 XBig12= 1.12D-01 7.94D-02. 27 vectors produced by pass 3 Test12= 6.84D-15 3.70D-09 XBig12= 3.99D-04 4.10D-03. 27 vectors produced by pass 4 Test12= 6.84D-15 3.70D-09 XBig12= 6.22D-07 1.31D-04. 14 vectors produced by pass 5 Test12= 6.84D-15 3.70D-09 XBig12= 4.95D-10 3.56D-06. 3 vectors produced by pass 6 Test12= 6.84D-15 3.70D-09 XBig12= 3.89D-13 7.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 47.89 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -89.16716 -10.41822 -10.41822 -10.41821 -8.22570 Alpha occ. eigenvalues -- -6.18830 -6.18830 -6.18218 -1.06938 -0.92100 Alpha occ. eigenvalues -- -0.92100 -0.81207 -0.66874 -0.66221 -0.66221 Alpha occ. eigenvalues -- -0.62224 -0.62224 -0.60251 -0.58070 -0.58070 Alpha occ. eigenvalues -- -0.51516 Alpha virt. eigenvalues -- -0.17612 -0.17612 -0.13398 -0.09925 -0.05824 Alpha virt. eigenvalues -- -0.05824 -0.05751 -0.02772 -0.02772 -0.00488 Alpha virt. eigenvalues -- -0.00488 0.01350 0.16083 0.17608 0.17608 Alpha virt. eigenvalues -- 0.23377 0.23377 0.25276 0.37284 0.39646 Alpha virt. eigenvalues -- 0.39646 0.45564 0.48824 0.48824 0.56394 Alpha virt. eigenvalues -- 0.58621 0.59305 0.59305 0.65032 0.65032 Alpha virt. eigenvalues -- 0.65533 0.66910 0.71094 0.71094 0.71740 Alpha virt. eigenvalues -- 0.71740 0.71840 0.80405 0.80405 1.09245 Alpha virt. eigenvalues -- 1.10806 1.10806 1.21633 1.24091 1.24091 Alpha virt. eigenvalues -- 1.31747 1.31747 1.39911 1.74961 1.81867 Alpha virt. eigenvalues -- 1.81867 1.82575 1.82576 1.84455 1.84455 Alpha virt. eigenvalues -- 1.87331 1.87331 1.89752 1.91363 1.91363 Alpha virt. eigenvalues -- 2.14982 2.14982 2.15176 2.15340 2.16356 Alpha virt. eigenvalues -- 2.16356 2.38529 2.42285 2.42285 2.59510 Alpha virt. eigenvalues -- 2.59510 2.62146 2.63266 2.63880 2.63880 Alpha virt. eigenvalues -- 2.93711 2.98994 2.98994 3.18687 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21841 3.22626 3.22626 3.70255 Alpha virt. eigenvalues -- 4.20654 4.24003 4.24003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163308 0.381864 0.381864 0.376175 -0.030215 0.002105 2 H 0.381864 0.462084 -0.014840 -0.018427 0.002105 -0.000053 3 H 0.381864 -0.014840 0.462084 -0.018427 -0.000576 0.000001 4 H 0.376175 -0.018427 -0.018427 0.492213 -0.004117 0.000005 5 C -0.030215 0.002105 -0.000576 -0.004117 5.163303 0.381864 6 H 0.002105 -0.000053 0.000001 0.000005 0.381864 0.462085 7 H -0.000576 0.000001 0.001492 -0.000283 0.381865 -0.014840 8 H -0.004117 0.000005 -0.000283 0.004039 0.376175 -0.018427 9 C -0.030215 -0.000576 0.002105 -0.004117 -0.030215 -0.000576 10 H 0.002105 0.000001 -0.000053 0.000005 -0.000576 0.001492 11 H -0.000576 0.001492 0.000001 -0.000283 0.002105 0.000001 12 H -0.004117 -0.000283 0.000005 0.004039 -0.004117 -0.000283 13 S 0.250767 -0.030564 -0.030564 -0.032232 0.250768 -0.030564 7 8 9 10 11 12 1 C -0.000576 -0.004117 -0.030215 0.002105 -0.000576 -0.004117 2 H 0.000001 0.000005 -0.000576 0.000001 0.001492 -0.000283 3 H 0.001492 -0.000283 0.002105 -0.000053 0.000001 0.000005 4 H -0.000283 0.004039 -0.004117 0.000005 -0.000283 0.004039 5 C 0.381865 0.376175 -0.030215 -0.000576 0.002105 -0.004117 6 H -0.014840 -0.018427 -0.000576 0.001492 0.000001 -0.000283 7 H 0.462084 -0.018427 0.002105 0.000001 -0.000053 0.000005 8 H -0.018427 0.492214 -0.004117 -0.000283 0.000005 0.004039 9 C 0.002105 -0.004117 5.163303 0.381864 0.381865 0.376175 10 H 0.000001 -0.000283 0.381864 0.462085 -0.014840 -0.018427 11 H -0.000053 0.000005 0.381865 -0.014840 0.462084 -0.018427 12 H 0.000005 0.004039 0.376175 -0.018427 -0.018427 0.492214 13 S -0.030564 -0.032232 0.250768 -0.030564 -0.030564 -0.032232 13 1 C 0.250767 2 H -0.030564 3 H -0.030564 4 H -0.032232 5 C 0.250768 6 H -0.030564 7 H -0.030564 8 H -0.032232 9 C 0.250768 10 H -0.030564 11 H -0.030564 12 H -0.032232 13 S 14.970044 Mulliken charges: 1 1 C -0.488372 2 H 0.217191 3 H 0.217191 4 H 0.201412 5 C -0.488369 6 H 0.217190 7 H 0.217190 8 H 0.201411 9 C -0.488369 10 H 0.217190 11 H 0.217190 12 H 0.201411 13 S 0.557734 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147421 5 C 0.147422 9 C 0.147422 13 S 0.557734 APT charges: 1 1 C -0.006485 2 H 0.082699 3 H 0.082699 4 H 0.044562 5 C -0.006493 6 H 0.082702 7 H 0.082702 8 H 0.044567 9 C -0.006493 10 H 0.082702 11 H 0.082702 12 H 0.044567 13 S 0.389572 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.203474 5 C 0.203477 9 C 0.203477 13 S 0.389572 Electronic spatial extent (au): = 413.7174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9630 Y= 0.0000 Z= 0.0000 Tot= 0.9630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6354 YY= -22.8918 ZZ= -22.8918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1624 YY= 2.5812 ZZ= 2.5812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4600 YYY= 3.0215 ZZZ= 0.0000 XYY= 0.7923 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.7923 YZZ= -3.0215 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.3709 YYYY= -194.0414 ZZZZ= -194.0413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -2.5743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.4923 XXZZ= -50.4923 YYZZ= -64.6805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5743 N-N= 1.860010820511D+02 E-N=-1.583625431595D+03 KE= 5.151313034014D+02 Symmetry A' KE= 4.360008430110D+02 Symmetry A" KE= 7.913046039039D+01 Exact polarizability: 39.235 0.000 52.217 0.000 0.000 52.217 Approx polarizability: 57.966 0.000 72.255 0.000 0.000 72.255 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.7091 -11.2813 -9.4809 -0.0044 -0.0038 -0.0033 Low frequencies --- 162.6447 200.2368 200.4115 Diagonal vibrational polarizability: 0.9918233 0.9136914 0.9135260 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 -- 162.6418 200.2365 200.4107 Red. masses -- 1.0178 1.0382 1.0382 Frc consts -- 0.0159 0.0245 0.0246 IR Inten -- 0.0000 0.0604 0.0602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 0.01 0.00 0.00 0.00 0.01 2 1 0.26 0.11 -0.15 0.06 0.00 0.00 -0.36 -0.19 0.26 3 1 -0.26 -0.11 -0.15 0.06 0.00 0.00 0.36 0.19 0.26 4 1 0.00 0.00 0.34 0.04 0.04 0.00 0.00 0.00 -0.45 5 6 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.03 0.00 0.01 6 1 -0.27 -0.08 0.18 0.28 0.11 -0.25 -0.22 -0.07 0.14 7 1 0.27 -0.19 -0.02 -0.34 0.27 0.02 0.13 -0.16 -0.02 8 1 0.00 0.30 -0.17 -0.02 -0.32 0.21 -0.03 0.21 -0.08 9 6 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.03 0.00 0.01 10 1 0.27 0.08 0.18 0.28 0.11 0.25 0.22 0.07 0.14 11 1 -0.27 0.19 -0.02 -0.34 0.27 -0.02 -0.13 0.16 -0.02 12 1 0.00 -0.30 -0.17 -0.02 -0.32 -0.21 0.03 -0.21 -0.08 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 5 6 A' A" A' Frequencies -- 255.6659 255.7631 285.5478 Red. masses -- 2.5373 2.5376 2.8084 Frc consts -- 0.0977 0.0978 0.1349 IR Inten -- 0.0816 0.0820 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.00 0.00 0.00 0.24 0.10 0.13 0.00 2 1 0.11 0.10 0.00 0.11 -0.23 0.34 0.25 0.04 0.00 3 1 0.11 0.10 0.00 -0.11 0.23 0.34 0.25 0.04 0.00 4 1 0.05 0.22 0.00 0.00 0.00 0.36 0.08 0.40 0.00 5 6 -0.03 -0.15 0.16 0.05 -0.16 -0.04 0.10 -0.06 -0.11 6 1 0.04 -0.13 0.36 0.15 -0.13 0.11 0.24 -0.02 -0.04 7 1 -0.15 -0.33 0.01 0.04 -0.25 -0.09 0.25 -0.02 -0.03 8 1 -0.03 -0.22 0.24 0.05 -0.25 -0.07 0.08 -0.20 -0.36 9 6 -0.03 -0.15 -0.16 -0.05 0.16 -0.04 0.10 -0.06 0.11 10 1 0.04 -0.13 -0.36 -0.15 0.13 0.11 0.24 -0.02 0.04 11 1 -0.15 -0.33 -0.01 -0.04 0.25 -0.09 0.25 -0.02 0.03 12 1 -0.03 -0.22 -0.24 -0.05 0.25 -0.07 0.08 -0.20 0.36 13 16 0.00 0.09 0.00 0.00 0.00 -0.09 -0.17 0.00 0.00 7 8 9 A' A' A" Frequencies -- 625.2357 705.6280 705.6466 Red. masses -- 4.9109 6.1030 6.1033 Frc consts -- 1.1311 1.7904 1.7906 IR Inten -- 2.3395 1.1070 1.1092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.29 0.00 -0.18 0.40 0.00 0.00 0.00 -0.04 2 1 -0.16 0.28 0.02 -0.16 0.31 0.04 0.08 -0.20 0.05 3 1 -0.16 0.28 -0.02 -0.16 0.31 -0.04 -0.08 0.20 0.05 4 1 -0.09 0.09 0.00 -0.17 0.25 0.00 0.00 0.00 0.06 5 6 -0.11 -0.14 -0.25 0.09 0.07 0.19 0.15 0.19 0.29 6 1 -0.16 -0.16 -0.23 0.01 0.04 -0.05 0.18 0.19 0.31 7 1 -0.16 -0.12 -0.26 0.15 0.18 0.27 0.10 0.03 0.17 8 1 -0.09 -0.05 -0.08 0.08 0.11 0.08 0.14 0.08 0.20 9 6 -0.11 -0.14 0.25 0.09 0.07 -0.19 -0.15 -0.19 0.29 10 1 -0.16 -0.16 0.23 0.01 0.04 0.05 -0.18 -0.19 0.31 11 1 -0.16 -0.12 0.26 0.15 0.18 -0.27 -0.10 -0.03 0.17 12 1 -0.09 -0.05 0.08 0.08 0.11 -0.08 -0.14 -0.08 0.20 13 16 0.16 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.25 10 11 12 A" A' A" Frequencies -- 917.8421 958.4792 958.6536 Red. masses -- 1.1576 1.1712 1.1712 Frc consts -- 0.5746 0.6339 0.6342 IR Inten -- 0.0000 1.1251 1.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.08 -0.03 0.00 0.00 0.00 -0.03 2 1 -0.12 0.35 -0.10 0.28 -0.18 -0.06 0.07 -0.17 0.04 3 1 0.12 -0.35 -0.10 0.28 -0.18 0.06 -0.07 0.17 0.04 4 1 0.00 0.00 -0.18 -0.14 0.57 0.00 0.00 0.00 0.10 5 6 0.00 0.06 -0.03 0.04 -0.03 0.00 0.07 0.00 -0.03 6 1 0.12 0.09 0.35 -0.20 -0.11 -0.21 -0.21 -0.09 -0.02 7 1 -0.12 -0.26 -0.26 -0.08 0.09 0.02 -0.28 -0.10 -0.22 8 1 0.00 -0.15 0.09 0.07 0.21 0.21 0.12 0.21 0.45 9 6 0.00 -0.06 -0.03 0.04 -0.03 0.00 -0.07 0.00 -0.03 10 1 -0.12 -0.09 0.35 -0.20 -0.11 0.21 0.21 0.09 -0.02 11 1 0.12 0.26 -0.26 -0.08 0.09 -0.02 0.28 0.10 -0.22 12 1 0.00 0.15 0.09 0.07 0.21 -0.21 -0.12 -0.21 0.45 13 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 13 14 15 A' A" A' Frequencies -- 1071.3807 1071.4111 1076.7677 Red. masses -- 1.3309 1.3307 1.3696 Frc consts -- 0.9001 0.9000 0.9356 IR Inten -- 11.3662 11.3407 11.9282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.00 0.00 0.12 0.08 0.03 0.00 2 1 0.10 -0.07 -0.03 -0.14 0.47 -0.11 -0.22 0.13 0.06 3 1 0.10 -0.07 0.03 0.14 -0.47 -0.11 -0.22 0.13 -0.06 4 1 -0.07 0.24 0.00 0.00 0.00 -0.24 0.12 -0.42 0.00 5 6 0.02 0.09 -0.05 0.04 -0.05 0.02 0.08 -0.01 -0.03 6 1 0.07 0.10 0.37 -0.16 -0.12 -0.27 -0.22 -0.11 -0.08 7 1 -0.17 -0.29 -0.34 -0.02 0.15 0.11 -0.22 -0.02 -0.14 8 1 0.03 -0.13 0.20 0.06 0.21 0.11 0.12 0.21 0.37 9 6 0.02 0.09 0.05 -0.04 0.05 0.02 0.08 -0.01 0.03 10 1 0.07 0.10 -0.37 0.16 0.12 -0.27 -0.22 -0.11 0.08 11 1 -0.17 -0.29 0.34 0.02 -0.15 0.11 -0.22 -0.02 0.14 12 1 0.03 -0.13 -0.20 -0.06 -0.21 0.11 0.12 0.21 -0.37 13 16 0.00 -0.04 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 16 17 18 A' A" A' Frequencies -- 1371.6296 1371.6678 1408.6066 Red. masses -- 1.1461 1.1461 1.1503 Frc consts -- 1.2705 1.2705 1.3448 IR Inten -- 0.5294 0.5338 1.7873 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 2 1 -0.24 0.38 -0.16 0.01 0.00 0.00 0.17 -0.27 0.11 3 1 -0.24 0.38 0.16 -0.01 0.00 0.00 0.17 -0.27 -0.11 4 1 -0.02 0.45 0.00 0.00 0.00 -0.02 0.01 -0.31 0.00 5 6 -0.02 -0.02 -0.03 0.03 0.03 0.06 -0.03 -0.03 -0.05 6 1 0.13 0.03 0.20 -0.20 -0.05 -0.36 0.17 0.04 0.29 7 1 0.11 0.16 0.13 -0.21 -0.28 -0.22 0.17 0.23 0.18 8 1 0.01 0.13 0.18 -0.02 -0.18 -0.34 0.01 0.16 0.27 9 6 -0.02 -0.02 0.03 -0.03 -0.03 0.06 -0.03 -0.03 0.05 10 1 0.13 0.03 -0.20 0.20 0.05 -0.36 0.17 0.04 -0.29 11 1 0.11 0.16 -0.13 0.21 0.28 -0.22 0.17 0.23 -0.18 12 1 0.01 0.13 -0.18 0.02 0.18 -0.34 0.01 0.16 -0.27 13 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A" A' A" Frequencies -- 1451.4872 1464.7119 1464.7171 Red. masses -- 1.0515 1.0479 1.0478 Frc consts -- 1.3052 1.3245 1.3245 IR Inten -- 0.0012 9.8063 9.8340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 2 1 0.27 -0.06 -0.04 0.33 0.27 -0.31 0.05 -0.01 -0.01 3 1 -0.27 0.06 -0.04 0.33 0.27 0.31 -0.05 0.01 -0.01 4 1 0.00 0.00 -0.42 0.00 -0.31 0.00 0.00 0.00 -0.07 5 6 0.00 0.03 -0.02 0.02 0.00 -0.01 0.04 -0.01 -0.01 6 1 -0.27 -0.07 -0.03 -0.20 -0.08 0.19 -0.26 -0.11 0.34 7 1 0.27 0.00 0.08 -0.12 0.20 0.06 -0.31 0.35 0.06 8 1 0.00 -0.37 0.21 0.00 -0.13 -0.10 0.00 -0.10 -0.25 9 6 0.00 -0.03 -0.02 0.02 0.00 0.01 -0.04 0.01 -0.01 10 1 0.27 0.07 -0.03 -0.20 -0.08 -0.19 0.26 0.11 0.34 11 1 -0.27 0.00 0.08 -0.12 0.20 -0.06 0.31 -0.35 0.06 12 1 0.00 0.37 0.21 0.00 -0.13 0.10 0.00 0.10 -0.25 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A' A" A' Frequencies -- 1472.4740 1472.5969 1485.1911 Red. masses -- 1.0449 1.0449 1.0431 Frc consts -- 1.3348 1.3350 1.3557 IR Inten -- 25.2723 25.2478 42.1540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 2 1 0.05 0.02 -0.04 -0.38 0.11 0.05 0.23 0.20 -0.22 3 1 0.05 0.02 0.04 0.38 -0.11 0.05 0.23 0.20 0.22 4 1 -0.01 -0.05 0.00 0.00 0.00 0.58 0.00 -0.23 0.00 5 6 0.00 -0.03 0.02 0.01 0.02 -0.01 -0.03 0.00 0.01 6 1 0.30 0.08 0.07 -0.23 -0.07 0.00 0.23 0.09 -0.28 7 1 -0.35 0.01 -0.10 0.14 0.04 0.06 0.23 -0.29 -0.06 8 1 0.00 0.43 -0.27 0.00 -0.27 0.11 0.00 0.11 0.21 9 6 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.03 0.00 -0.01 10 1 0.30 0.08 -0.07 0.23 0.07 0.00 0.23 0.09 0.28 11 1 -0.35 0.01 0.10 -0.14 -0.04 0.06 0.23 -0.29 0.06 12 1 0.00 0.43 0.27 0.00 0.27 0.11 0.00 0.11 -0.21 13 16 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A' A" A' Frequencies -- 3073.3026 3074.4067 3074.4072 Red. masses -- 1.0287 1.0286 1.0286 Frc consts -- 5.7245 5.7281 5.7281 IR Inten -- 0.4109 3.1113 3.1092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 2 1 -0.10 -0.14 -0.25 0.00 0.00 0.01 -0.15 -0.22 -0.39 3 1 -0.10 -0.14 0.25 0.00 0.00 0.01 -0.15 -0.22 0.39 4 1 0.33 0.03 0.00 0.00 0.00 0.00 0.50 0.06 0.00 5 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 6 1 -0.11 0.31 0.00 0.13 -0.38 0.00 0.07 -0.20 0.00 7 1 -0.11 -0.16 0.27 0.13 0.19 -0.32 0.07 0.11 -0.18 8 1 0.36 -0.02 -0.03 -0.42 0.02 0.04 -0.23 0.01 0.02 9 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 10 1 -0.11 0.31 0.00 -0.13 0.38 0.00 0.07 -0.20 0.00 11 1 -0.11 -0.16 -0.27 -0.13 -0.19 -0.32 0.07 0.11 0.18 12 1 0.36 -0.02 0.03 0.42 -0.02 0.04 -0.23 0.01 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A" A" A' Frequencies -- 3182.2582 3183.3370 3183.3382 Red. masses -- 1.1061 1.1082 1.1082 Frc consts -- 6.5994 6.6166 6.6167 IR Inten -- 0.0000 8.3553 8.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.00 2 1 0.13 0.20 0.33 0.19 0.28 0.47 0.00 0.00 0.00 3 1 -0.13 -0.20 0.33 -0.19 -0.28 0.47 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 -0.05 0.03 0.00 0.03 -0.02 0.00 -0.06 0.03 6 1 -0.13 0.38 0.01 0.09 -0.27 0.00 -0.16 0.47 0.01 7 1 0.13 0.19 -0.34 -0.10 -0.13 0.24 0.16 0.23 -0.41 8 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.05 0.03 0.00 -0.03 -0.02 0.00 -0.06 -0.03 10 1 0.13 -0.38 0.01 -0.09 0.27 0.00 -0.16 0.47 -0.01 11 1 -0.13 -0.19 -0.34 0.10 0.13 0.24 0.16 0.23 0.41 12 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 3186.4794 3187.3940 3187.4028 Red. masses -- 1.1106 1.1104 1.1104 Frc consts -- 6.6438 6.6469 6.6468 IR Inten -- 3.0575 1.8791 1.9137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.07 -0.03 0.00 2 1 0.07 0.11 0.19 0.00 0.00 0.00 0.11 0.17 0.30 3 1 0.07 0.11 -0.19 0.00 0.00 0.00 0.11 0.17 -0.30 4 1 0.41 0.04 0.00 0.00 0.00 0.00 0.67 0.07 0.00 5 6 -0.05 0.01 0.02 -0.06 0.01 0.02 0.03 -0.01 -0.01 6 1 0.08 -0.25 0.00 0.09 -0.29 0.00 -0.05 0.16 0.00 7 1 0.08 0.13 -0.21 0.09 0.15 -0.25 -0.05 -0.08 0.12 8 1 0.47 -0.02 -0.04 0.56 -0.03 -0.05 -0.29 0.02 0.03 9 6 -0.05 0.01 -0.02 0.06 -0.01 0.02 0.03 -0.01 0.01 10 1 0.08 -0.25 0.00 -0.09 0.29 0.00 -0.05 0.16 0.00 11 1 0.08 0.13 0.21 -0.09 -0.15 -0.25 -0.05 -0.08 -0.12 12 1 0.47 -0.02 0.04 -0.56 0.03 -0.05 -0.29 0.02 -0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.29016 305.29021 491.81169 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28371 0.28371 0.17611 Rotational constants (GHZ): 5.91156 5.91156 3.66958 Zero-point vibrational energy 303532.8 (Joules/Mol) 72.54608 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.01 288.10 288.35 367.85 367.99 (Kelvin) 410.84 899.57 1015.24 1015.27 1320.57 1379.04 1379.29 1541.48 1541.52 1549.23 1973.47 1973.52 2026.67 2088.36 2107.39 2107.40 2118.56 2118.74 2136.86 4421.79 4423.38 4423.38 4578.55 4580.11 4580.11 4584.63 4585.94 4585.96 Zero-point correction= 0.115610 (Hartree/Particle) Thermal correction to Energy= 0.122225 Thermal correction to Enthalpy= 0.123169 Thermal correction to Gibbs Free Energy= 0.086281 Sum of electronic and zero-point Energies= -517.567663 Sum of electronic and thermal Energies= -517.561048 Sum of electronic and thermal Enthalpies= -517.560104 Sum of electronic and thermal Free Energies= -517.596992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.697 22.427 77.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.331 Vibrational 74.920 16.465 13.367 Vibration 1 0.623 1.888 2.519 Vibration 2 0.638 1.840 2.131 Vibration 3 0.638 1.839 2.129 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.691 Vibration 6 0.683 1.701 1.500 Q Log10(Q) Ln(Q) Total Bot 0.205946D-39 -39.686246 -91.380959 Total V=0 0.309267D+14 13.490334 31.062641 Vib (Bot) 0.101098D-51 -51.995256 -119.723500 Vib (Bot) 1 0.124199D+01 0.094119 0.216718 Vib (Bot) 2 0.995709D+00 -0.001868 -0.004300 Vib (Bot) 3 0.994777D+00 -0.002274 -0.005236 Vib (Bot) 4 0.761317D+00 -0.118434 -0.272705 Vib (Bot) 5 0.760992D+00 -0.118620 -0.273132 Vib (Bot) 6 0.671323D+00 -0.173069 -0.398505 Vib (V=0) 0.151818D+02 1.181324 2.720100 Vib (V=0) 1 0.183886D+01 0.264549 0.609146 Vib (V=0) 2 0.161420D+01 0.207957 0.478838 Vib (V=0) 3 0.161337D+01 0.207733 0.478322 Vib (V=0) 4 0.141083D+01 0.149473 0.344175 Vib (V=0) 5 0.141055D+01 0.149390 0.343983 Vib (V=0) 6 0.133706D+01 0.126152 0.290475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.766406D+05 4.884459 11.246882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000403812 0.000006240 2 1 -0.000023384 -0.000099776 -0.000040233 3 1 0.000023384 -0.000099776 -0.000040233 4 1 0.000000000 0.000014510 -0.000028817 5 6 0.000346835 -0.000196460 0.000000697 6 1 -0.000096579 0.000030602 -0.000040493 7 1 -0.000074182 0.000068038 -0.000040686 8 1 0.000009405 -0.000010890 -0.000029430 9 6 -0.000346835 -0.000196460 0.000000697 10 1 0.000096579 0.000030602 -0.000040493 11 1 0.000074182 0.000068038 -0.000040686 12 1 -0.000009405 -0.000010890 -0.000029430 13 16 0.000000000 -0.000001351 0.000322866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403812 RMS 0.000130083 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 --- 0.00103 0.00166 0.00167 0.00643 0.00644 Eigenvalues --- 0.00998 0.04582 0.04919 0.04972 0.04975 Eigenvalues --- 0.06162 0.06162 0.10051 0.10107 0.10196 Eigenvalues --- 0.10197 0.10485 0.10487 0.14581 0.14582 Eigenvalues --- 0.17293 0.26068 0.29121 0.29122 0.53389 Eigenvalues --- 0.55209 0.55211 0.74591 0.76419 0.76419 Eigenvalues --- 0.86391 0.88707 0.88707 Angle between quadratic step and forces= 57.46 degrees. ClnCor: largest displacement from symmetrization is 3.60D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. TrRot= 0.000000 -0.000005 0.000032 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.10533 0.00040 0.00000 0.00174 0.00174 3.10707 Z1 -0.50153 0.00001 0.00000 0.00020 0.00024 -0.50129 X2 -1.68312 -0.00002 0.00000 -0.00076 -0.00076 -1.68388 Y2 4.10015 -0.00010 0.00000 0.00000 -0.00001 4.10014 Z2 0.15672 -0.00004 0.00000 0.00035 0.00038 0.15710 X3 1.68312 0.00002 0.00000 0.00076 0.00076 1.68388 Y3 4.10015 -0.00010 0.00000 0.00000 -0.00001 4.10014 Z3 0.15672 -0.00004 0.00000 0.00035 0.00038 0.15710 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.92533 0.00001 0.00000 0.00194 0.00194 2.92727 Z4 -2.55601 -0.00003 0.00000 0.00012 0.00015 -2.55586 X5 2.68930 0.00035 0.00000 0.00136 0.00136 2.69066 Y5 -1.55267 -0.00020 0.00000 -0.00085 -0.00086 -1.55352 Z5 -0.50153 0.00000 0.00000 -0.00019 -0.00016 -0.50168 X6 2.70927 -0.00010 0.00000 0.00010 0.00010 2.70938 Y6 -3.50770 0.00003 0.00000 -0.00041 -0.00041 -3.50812 Z6 0.15672 -0.00004 0.00000 0.00061 0.00064 0.15736 X7 4.39240 -0.00007 0.00000 0.00031 0.00031 4.39271 Y7 -0.59245 0.00007 0.00000 0.00119 0.00119 -0.59126 Z7 0.15672 -0.00004 0.00000 -0.00100 -0.00097 0.15575 X8 2.53341 0.00001 0.00000 0.00072 0.00072 2.53413 Y8 -1.46266 -0.00001 0.00000 -0.00172 -0.00172 -1.46439 Z8 -2.55601 -0.00003 0.00000 -0.00025 -0.00022 -2.55623 X9 -2.68930 -0.00035 0.00000 -0.00136 -0.00136 -2.69066 Y9 -1.55267 -0.00020 0.00000 -0.00085 -0.00086 -1.55352 Z9 -0.50153 0.00000 0.00000 -0.00019 -0.00016 -0.50168 X10 -2.70927 0.00010 0.00000 -0.00010 -0.00010 -2.70938 Y10 -3.50770 0.00003 0.00000 -0.00041 -0.00041 -3.50812 Z10 0.15672 -0.00004 0.00000 0.00061 0.00064 0.15736 X11 -4.39240 0.00007 0.00000 -0.00031 -0.00031 -4.39271 Y11 -0.59245 0.00007 0.00000 0.00119 0.00119 -0.59126 Z11 0.15672 -0.00004 0.00000 -0.00100 -0.00097 0.15575 X12 -2.53341 -0.00001 0.00000 -0.00072 -0.00072 -2.53413 Y12 -1.46266 -0.00001 0.00000 -0.00172 -0.00172 -1.46439 Z12 -2.55601 -0.00003 0.00000 -0.00025 -0.00022 -2.55623 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 Z13 0.98470 0.00032 0.00000 0.00022 0.00026 0.98496 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.130231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|ACC21 2|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||1,1|C,0.,1.643271,-0.265397|H,-0.89 067,2.169707,0.082932|H,0.89067,2.169707,0.082932|H,0.,1.548016,-1.352 584|C,1.423114,-0.821635,-0.265397|H,1.433686,-1.856197,0.082932|H,2.3 24357,-0.313511,0.082932|H,1.340621,-0.774008,-1.352584|C,-1.423114,-0 .821635,-0.265397|H,-1.433686,-1.856197,0.082932|H,-2.324357,-0.313511 ,0.082932|H,-1.340621,-0.774008,-1.352584|S,0.,0.,0.521082||Version=EM 64W-G09RevD.01|State=1-A'|HF=-517.6832725|RMSD=1.608e-009|RMSF=1.301e- 004|ZeroPoint=0.1156095|Thermal=0.1222247|Dipole=0.,0.0000007,-0.37888 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:03:51 2015.