Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3376. 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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3 )3]+_freq_dgp12.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; -------------------- [S(CH3)3]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52147 C 0. 1.64359 -0.26557 H -0.89087 2.1698 0.08251 H 0.89087 2.1698 0.08251 H 0. 1.5478 -1.35274 C 1.42339 -0.82179 -0.26557 H 2.32454 -0.31338 0.08251 H 1.43367 -1.85642 0.08251 H 1.34043 -0.7739 -1.35274 C -1.42339 -0.82179 -0.26557 H -1.43367 -1.85642 0.08251 H -2.32454 -0.31338 0.08251 H -1.34043 -0.7739 -1.35274 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 0.000000 0.000000 0.521466 2 6 0 0.000000 1.643588 -0.265573 3 1 0 -0.890870 2.169801 0.082513 4 1 0 0.890870 2.169801 0.082513 5 1 0 0.000000 1.547795 -1.352741 6 6 0 1.423389 -0.821794 -0.265573 7 1 0 2.324538 -0.313384 0.082513 8 1 0 1.433668 -1.856417 0.082513 9 1 0 1.340430 -0.773898 -1.352741 10 6 0 -1.423389 -0.821794 -0.265573 11 1 0 -1.433668 -1.856417 0.082513 12 1 0 -2.324538 -0.313384 0.082513 13 1 0 -1.340430 -0.773898 -1.352741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822309 0.000000 3 H 2.386287 1.091656 0.000000 4 H 2.386287 1.091656 1.781740 0.000000 5 H 2.430704 1.091380 1.800137 1.800137 0.000000 6 C 1.822310 2.846778 3.798236 3.058493 2.970340 7 H 2.386287 3.058493 4.062642 2.867335 3.305665 8 H 2.386287 3.798237 4.649076 4.062642 3.962829 9 H 2.430704 2.970341 3.962829 3.305665 2.680860 10 C 1.822310 2.846778 3.058493 3.798236 2.970340 11 H 2.386287 3.798237 4.062642 4.649076 3.962829 12 H 2.386287 3.058493 2.867335 4.062642 3.305665 13 H 2.430704 2.970341 3.305665 3.962829 2.680860 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.091657 1.781741 0.000000 9 H 1.091380 1.800138 1.800137 0.000000 10 C 2.846778 3.798237 3.058494 2.970341 0.000000 11 H 3.058494 4.062642 2.867336 3.305665 1.091657 12 H 3.798237 4.649076 4.062642 3.962829 1.091657 13 H 2.970341 3.962829 3.305665 2.680860 1.091380 11 12 13 11 H 0.000000 12 H 1.781741 0.000000 13 H 1.800137 1.800138 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 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 16 0 0.000000 0.000000 0.521466 2 6 0 0.000000 1.643588 -0.265573 3 1 0 -0.890870 2.169801 0.082513 4 1 0 0.890870 2.169801 0.082513 5 1 0 0.000000 1.547795 -1.352741 6 6 0 1.423389 -0.821794 -0.265573 7 1 0 2.324538 -0.313384 0.082513 8 1 0 1.433668 -1.856417 0.082513 9 1 0 1.340430 -0.773898 -1.352741 10 6 0 -1.423389 -0.821794 -0.265573 11 1 0 -1.433668 -1.856417 0.082513 12 1 0 -2.324538 -0.313384 0.082513 13 1 0 -1.340430 -0.773898 -1.352741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9090153 5.9090153 3.6685094 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 185.9677946893 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+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= 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272672 A.U. after 11 cycles NFock= 11 Conv=0.91D-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=26993532. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.23D-14 6.67D-09 XBig12= 3.65D+01 2.76D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.23D-14 6.67D-09 XBig12= 4.48D+00 7.15D-01. 15 vectors produced by pass 2 Test12= 1.23D-14 6.67D-09 XBig12= 2.06D-01 1.16D-01. 15 vectors produced by pass 3 Test12= 1.23D-14 6.67D-09 XBig12= 1.95D-03 1.52D-02. 15 vectors produced by pass 4 Test12= 1.23D-14 6.67D-09 XBig12= 9.05D-06 5.59D-04. 15 vectors produced by pass 5 Test12= 1.23D-14 6.67D-09 XBig12= 3.32D-08 3.31D-05. 6 vectors produced by pass 6 Test12= 1.23D-14 6.67D-09 XBig12= 4.32D-11 1.15D-06. 3 vectors produced by pass 7 Test12= 1.23D-14 6.67D-09 XBig12= 4.86D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 99 with 15 vectors. Isotropic polarizability for W= 0.000000 47.90 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16713 -10.41825 -10.41825 -10.41825 -8.22566 Alpha occ. eigenvalues -- -6.18827 -6.18827 -6.18216 -1.06921 -0.92094 Alpha occ. eigenvalues -- -0.92094 -0.81209 -0.66865 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60258 -0.58064 -0.58064 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13415 -0.09927 -0.05816 Alpha virt. eigenvalues -- -0.05816 -0.05756 -0.02774 -0.02774 -0.00488 Alpha virt. eigenvalues -- -0.00488 0.01354 0.16081 0.17609 0.17609 Alpha virt. eigenvalues -- 0.23373 0.23373 0.25284 0.37276 0.39642 Alpha virt. eigenvalues -- 0.39642 0.45559 0.48814 0.48814 0.56393 Alpha virt. eigenvalues -- 0.58624 0.59302 0.59302 0.65034 0.65034 Alpha virt. eigenvalues -- 0.65526 0.66918 0.71085 0.71085 0.71737 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80393 0.80393 1.09246 Alpha virt. eigenvalues -- 1.10810 1.10810 1.21627 1.24094 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39898 1.74942 1.81876 Alpha virt. eigenvalues -- 1.81876 1.82574 1.82575 1.84428 1.84428 Alpha virt. eigenvalues -- 1.87320 1.87320 1.89737 1.91331 1.91331 Alpha virt. eigenvalues -- 2.14990 2.14990 2.15199 2.15332 2.16364 Alpha virt. eigenvalues -- 2.16364 2.38501 2.42255 2.42255 2.59513 Alpha virt. eigenvalues -- 2.59513 2.62136 2.63280 2.63880 2.63880 Alpha virt. eigenvalues -- 2.93713 2.98997 2.98997 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21836 3.22621 3.22621 3.70244 Alpha virt. eigenvalues -- 4.20646 4.23999 4.23999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970622 0.250687 -0.030564 -0.030564 -0.032235 0.250687 2 C 0.250687 5.163132 0.381869 0.381869 0.376174 -0.030169 3 H -0.030564 0.381869 0.462081 -0.014821 -0.018437 0.002102 4 H -0.030564 0.381869 -0.014821 0.462081 -0.018437 -0.000574 5 H -0.032235 0.376174 -0.018437 -0.018437 0.492250 -0.004112 6 C 0.250687 -0.030169 0.002102 -0.000574 -0.004112 5.163132 7 H -0.030564 -0.000574 0.000001 0.001492 -0.000283 0.381869 8 H -0.030564 0.002102 -0.000053 0.000001 0.000005 0.381869 9 H -0.032235 -0.004112 0.000005 -0.000283 0.004038 0.376174 10 C 0.250687 -0.030169 -0.000574 0.002102 -0.004112 -0.030169 11 H -0.030564 0.002102 0.000001 -0.000053 0.000005 -0.000574 12 H -0.030564 -0.000574 0.001492 0.000001 -0.000283 0.002102 13 H -0.032235 -0.004112 -0.000283 0.000005 0.004038 -0.004112 7 8 9 10 11 12 1 S -0.030564 -0.030564 -0.032235 0.250687 -0.030564 -0.030564 2 C -0.000574 0.002102 -0.004112 -0.030169 0.002102 -0.000574 3 H 0.000001 -0.000053 0.000005 -0.000574 0.000001 0.001492 4 H 0.001492 0.000001 -0.000283 0.002102 -0.000053 0.000001 5 H -0.000283 0.000005 0.004038 -0.004112 0.000005 -0.000283 6 C 0.381869 0.381869 0.376174 -0.030169 -0.000574 0.002102 7 H 0.462081 -0.014821 -0.018437 0.002102 0.000001 -0.000053 8 H -0.014821 0.462081 -0.018437 -0.000574 0.001492 0.000001 9 H -0.018437 -0.018437 0.492250 -0.004112 -0.000283 0.000005 10 C 0.002102 -0.000574 -0.004112 5.163132 0.381869 0.381869 11 H 0.000001 0.001492 -0.000283 0.381869 0.462081 -0.014821 12 H -0.000053 0.000001 0.000005 0.381869 -0.014821 0.462081 13 H 0.000005 -0.000283 0.004038 0.376174 -0.018437 -0.018437 13 1 S -0.032235 2 C -0.004112 3 H -0.000283 4 H 0.000005 5 H 0.004038 6 C -0.004112 7 H 0.000005 8 H -0.000283 9 H 0.004038 10 C 0.376174 11 H -0.018437 12 H -0.018437 13 H 0.492250 Mulliken charges: 1 1 S 0.557409 2 C -0.488223 3 H 0.217182 4 H 0.217182 5 H 0.201390 6 C -0.488223 7 H 0.217182 8 H 0.217182 9 H 0.201390 10 C -0.488223 11 H 0.217182 12 H 0.217182 13 H 0.201390 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557409 2 C 0.147530 6 C 0.147530 10 C 0.147530 APT charges: 1 1 S 0.388507 2 C -0.005955 3 H 0.082646 4 H 0.082646 5 H 0.044492 6 C -0.005957 7 H 0.082647 8 H 0.082647 9 H 0.044493 10 C -0.005957 11 H 0.082647 12 H 0.082647 13 H 0.044493 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.388507 2 C 0.203829 6 C 0.203830 10 C 0.203830 Electronic spatial extent (au): = 413.8260 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9641 Tot= 0.9641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8919 YY= -22.8919 ZZ= -30.6360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5814 YY= 2.5814 ZZ= -5.1627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0147 ZZZ= -5.4588 XYY= 0.0000 XXY= -3.0147 XXZ= 0.7878 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.0935 YYYY= -194.0935 ZZZZ= -76.4126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5762 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6978 XXZZ= -50.5125 YYZZ= -50.5125 XXYZ= 2.5762 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859677946893D+02 E-N=-1.583558880596D+03 KE= 5.151298853701D+02 Symmetry A' KE= 4.360000199965D+02 Symmetry A" KE= 7.912986537367D+01 Exact polarizability: 52.230 0.000 52.230 0.000 0.000 39.242 Approx polarizability: 72.280 0.000 72.280 0.000 0.000 57.983 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 --- -9.3144 -9.2201 -9.2174 -0.0032 -0.0031 0.0071 Low frequencies --- 162.6926 200.4399 200.4399 Diagonal vibrational polarizability: 0.9122078 0.9122098 0.9921529 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 A2 E E Frequencies -- 162.6903 200.4398 200.4399 Red. masses -- 1.0178 1.0382 1.0382 Frc consts -- 0.0159 0.0246 0.0246 IR Inten -- 0.0000 0.0597 0.0597 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.04 3 1 -0.15 -0.12 -0.26 0.26 0.18 0.36 0.00 0.00 0.06 4 1 -0.15 0.12 0.26 0.26 -0.18 -0.36 0.00 -0.01 0.06 5 1 0.35 0.00 0.00 -0.45 0.00 0.00 0.00 0.04 0.04 6 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.00 0.01 -0.02 7 1 -0.02 0.19 -0.26 -0.02 0.16 -0.13 -0.02 0.27 -0.34 8 1 0.18 0.08 0.26 0.14 0.07 0.23 0.25 0.11 0.28 9 1 -0.17 -0.30 0.00 -0.08 -0.21 0.03 -0.21 -0.32 -0.02 10 6 -0.01 0.02 0.00 0.01 0.00 -0.03 0.00 0.01 -0.02 11 1 0.18 -0.08 -0.26 0.14 -0.07 -0.23 -0.25 0.11 0.28 12 1 -0.02 -0.19 0.26 -0.02 -0.16 0.13 0.02 0.27 -0.34 13 1 -0.17 0.30 0.00 -0.08 0.21 -0.03 0.21 -0.32 -0.02 4 5 6 E E A1 Frequencies -- 255.5989 255.5990 285.1181 Red. masses -- 2.5381 2.5381 2.8081 Frc consts -- 0.0977 0.0977 0.1345 IR Inten -- 0.0817 0.0817 0.0183 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.17 2 6 0.00 0.13 0.06 0.24 0.00 0.00 0.00 -0.13 -0.10 3 1 0.00 0.10 0.11 0.34 0.23 -0.11 0.00 -0.04 -0.25 4 1 0.00 0.10 0.11 0.34 -0.23 0.11 0.00 -0.04 -0.25 5 1 0.00 0.21 0.05 0.36 0.00 0.00 0.00 -0.41 -0.08 6 6 -0.16 -0.15 -0.03 -0.04 0.16 -0.05 -0.11 0.06 -0.10 7 1 -0.01 -0.33 -0.15 -0.09 0.25 -0.04 -0.03 0.02 -0.25 8 1 -0.36 -0.13 0.04 0.11 0.13 -0.15 -0.04 0.02 -0.25 9 1 -0.25 -0.22 -0.03 -0.07 0.25 -0.05 -0.35 0.20 -0.08 10 6 0.16 -0.15 -0.03 -0.04 -0.16 0.05 0.11 0.06 -0.10 11 1 0.36 -0.13 0.04 0.11 -0.13 0.15 0.04 0.02 -0.25 12 1 0.01 -0.33 -0.15 -0.09 -0.25 0.04 0.03 0.02 -0.25 13 1 0.25 -0.22 -0.03 -0.07 -0.25 0.05 0.35 0.20 -0.08 7 8 9 A1 E E Frequencies -- 624.4283 704.6961 704.6964 Red. masses -- 4.9165 6.1118 6.1118 Frc consts -- 1.1295 1.7882 1.7882 IR Inten -- 2.3449 1.1291 1.1291 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.25 0.00 0.00 0.00 0.25 0.00 2 6 0.00 0.29 -0.11 0.04 0.00 0.00 0.00 -0.40 0.18 3 1 -0.02 0.28 -0.16 -0.05 -0.20 0.08 0.04 -0.31 0.16 4 1 0.02 0.28 -0.16 -0.05 0.20 -0.08 -0.04 -0.31 0.16 5 1 0.00 0.09 -0.09 -0.06 0.00 0.00 0.00 -0.25 0.17 6 6 0.25 -0.14 -0.11 -0.29 0.19 0.15 0.19 -0.07 -0.09 7 1 0.26 -0.12 -0.16 -0.17 0.03 0.10 0.27 -0.18 -0.15 8 1 0.23 -0.16 -0.16 -0.31 0.19 0.18 -0.05 -0.04 -0.01 9 1 0.08 -0.05 -0.09 -0.21 0.08 0.14 0.08 -0.11 -0.08 10 6 -0.25 -0.14 -0.11 -0.29 -0.19 -0.15 -0.19 -0.07 -0.09 11 1 -0.23 -0.16 -0.16 -0.31 -0.19 -0.18 0.05 -0.04 -0.01 12 1 -0.26 -0.12 -0.16 -0.17 -0.03 -0.10 -0.27 -0.18 -0.15 13 1 -0.08 -0.05 -0.09 -0.20 -0.08 -0.14 -0.08 -0.11 -0.08 10 11 12 A2 E E Frequencies -- 917.9396 958.4159 958.4159 Red. masses -- 1.1574 1.1710 1.1710 Frc consts -- 0.5746 0.6338 0.6338 IR Inten -- 0.0000 1.1163 1.1161 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 2 6 -0.07 0.00 0.00 0.00 0.03 0.08 0.03 0.00 0.00 3 1 0.10 0.35 -0.12 -0.06 0.18 -0.28 -0.04 -0.17 0.07 4 1 0.10 -0.35 0.12 0.06 0.17 -0.28 -0.04 0.18 -0.07 5 1 0.17 0.00 0.00 0.00 -0.57 0.14 -0.10 0.00 0.00 6 6 0.03 0.06 0.00 0.00 0.03 -0.04 0.03 0.00 0.07 7 1 0.26 -0.26 -0.12 0.02 -0.09 0.08 0.22 -0.10 -0.28 8 1 -0.35 0.09 0.12 -0.21 0.11 0.20 0.02 -0.09 -0.21 9 1 -0.09 -0.15 0.00 0.21 -0.22 -0.07 -0.45 0.20 0.12 10 6 0.03 -0.06 0.00 0.00 0.03 -0.04 0.03 0.00 -0.07 11 1 -0.35 -0.09 -0.12 0.21 0.11 0.20 0.02 0.09 0.21 12 1 0.26 0.26 0.12 -0.02 -0.09 0.08 0.22 0.10 0.28 13 1 -0.09 0.15 0.00 -0.20 -0.21 -0.07 -0.45 -0.21 -0.12 13 14 15 E E A1 Frequencies -- 1071.3298 1071.3299 1076.5663 Red. masses -- 1.3303 1.3303 1.3695 Frc consts -- 0.8996 0.8996 0.9352 IR Inten -- 11.3026 11.3028 11.9157 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.06 2 6 -0.12 0.00 0.00 0.00 0.01 0.05 0.00 -0.03 -0.08 3 1 0.11 0.47 -0.14 -0.02 0.07 -0.10 0.06 -0.13 0.22 4 1 0.11 -0.47 0.14 0.02 0.07 -0.10 -0.06 -0.13 0.22 5 1 0.24 0.00 0.00 0.00 -0.23 0.07 0.00 0.42 -0.12 6 6 -0.02 -0.05 0.04 -0.05 -0.09 -0.02 -0.03 0.02 -0.08 7 1 -0.11 0.15 -0.02 -0.34 0.29 0.17 -0.14 0.01 0.22 8 1 0.27 -0.12 -0.16 0.37 -0.09 -0.07 -0.08 0.11 0.22 9 1 -0.11 0.21 0.06 0.21 0.13 -0.04 0.36 -0.21 -0.12 10 6 -0.02 0.05 -0.04 0.05 -0.09 -0.02 0.03 0.02 -0.08 11 1 0.27 0.12 0.16 -0.37 -0.09 -0.07 0.08 0.11 0.22 12 1 -0.11 -0.15 0.02 0.34 0.29 0.17 0.14 0.01 0.22 13 1 -0.11 -0.21 -0.06 -0.21 0.13 -0.04 -0.36 -0.21 -0.12 16 17 18 E E A1 Frequencies -- 1371.3675 1371.3675 1408.3019 Red. masses -- 1.1460 1.1460 1.1502 Frc consts -- 1.2698 1.2698 1.3440 IR Inten -- 0.5092 0.5090 1.7965 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 -0.06 0.03 3 1 0.00 0.00 -0.01 0.16 0.38 -0.24 0.11 0.27 -0.17 4 1 0.00 0.00 0.01 -0.16 0.38 -0.24 -0.11 0.27 -0.17 5 1 -0.02 0.00 0.00 0.00 0.45 -0.02 0.00 0.31 -0.01 6 6 0.06 -0.03 -0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 7 1 -0.22 0.28 0.21 -0.13 0.16 0.11 0.18 -0.23 -0.17 8 1 -0.36 0.05 0.20 -0.20 0.03 0.13 0.29 -0.04 -0.17 9 1 -0.34 0.18 0.02 -0.18 0.13 0.01 0.27 -0.16 -0.01 10 6 0.06 0.03 0.03 -0.03 -0.02 -0.02 0.05 0.03 0.03 11 1 -0.36 -0.05 -0.20 0.20 0.03 0.13 -0.29 -0.04 -0.17 12 1 -0.22 -0.28 -0.21 0.13 0.16 0.11 -0.18 -0.23 -0.17 13 1 -0.34 -0.18 -0.02 0.18 0.13 0.01 -0.27 -0.16 -0.01 19 20 21 A2 E E Frequencies -- 1451.5094 1464.6134 1464.6134 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3053 1.3244 1.3244 IR Inten -- 0.0000 9.9184 9.9182 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 3 1 0.04 -0.06 0.27 0.31 0.27 0.33 -0.01 0.02 -0.04 4 1 0.04 0.06 -0.27 -0.31 0.27 0.33 -0.01 -0.01 0.05 5 1 0.42 0.00 0.00 0.00 -0.31 0.00 -0.07 0.00 0.00 6 6 0.02 0.03 0.00 0.01 0.00 0.02 -0.01 0.01 -0.04 7 1 -0.07 0.00 0.27 -0.06 0.20 -0.13 0.06 -0.35 0.31 8 1 0.03 -0.07 -0.27 -0.19 -0.08 -0.20 0.34 0.11 0.26 9 1 -0.21 -0.37 0.00 0.11 -0.13 0.00 -0.25 0.10 0.00 10 6 0.02 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.04 11 1 0.03 0.07 0.27 0.19 -0.08 -0.20 0.34 -0.11 -0.26 12 1 -0.07 0.00 -0.27 0.06 0.20 -0.12 0.06 0.35 -0.31 13 1 -0.21 0.37 0.00 -0.10 -0.13 0.00 -0.25 -0.11 0.00 22 23 24 E E A1 Frequencies -- 1472.5638 1472.5638 1485.0856 Red. masses -- 1.0449 1.0449 1.0431 Frc consts -- 1.3350 1.3350 1.3555 IR Inten -- 25.1346 25.1347 42.1204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 3 1 0.05 -0.11 0.38 -0.03 -0.02 -0.05 -0.22 -0.20 -0.23 4 1 0.05 0.11 -0.38 0.03 -0.02 -0.05 0.22 -0.20 -0.23 5 1 0.58 0.00 0.00 0.00 0.04 0.01 0.00 0.24 0.00 6 6 -0.01 -0.02 -0.01 0.02 0.03 0.00 0.01 0.00 0.03 7 1 0.06 -0.04 -0.15 -0.10 -0.01 0.35 -0.06 0.29 -0.23 8 1 0.00 0.07 0.23 0.07 -0.08 -0.30 -0.28 -0.09 -0.23 9 1 0.11 0.27 0.00 -0.27 -0.43 0.00 0.20 -0.12 0.00 10 6 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.01 0.00 0.03 11 1 0.00 -0.07 -0.23 -0.07 -0.08 -0.30 0.28 -0.09 -0.23 12 1 0.06 0.04 0.15 0.10 -0.01 0.35 0.06 0.29 -0.23 13 1 0.11 -0.27 0.00 0.27 -0.43 0.00 -0.20 -0.12 0.00 25 26 27 A1 E E Frequencies -- 3073.2619 3074.3588 3074.3588 Red. masses -- 1.0286 1.0286 1.0286 Frc consts -- 5.7242 5.7278 5.7278 IR Inten -- 0.4060 3.0994 3.0998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 3 1 0.26 -0.15 -0.11 0.00 0.00 0.00 0.38 -0.21 -0.15 4 1 -0.26 -0.15 -0.11 -0.01 0.00 0.00 -0.38 -0.21 -0.15 5 1 0.00 0.04 0.35 0.00 0.00 0.00 0.00 0.06 0.49 6 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 7 1 -0.26 -0.15 -0.11 0.32 0.19 0.13 0.19 0.11 0.08 8 1 0.00 0.30 -0.11 0.00 -0.38 0.13 0.00 -0.21 0.07 9 1 0.03 -0.02 0.35 -0.04 0.02 -0.43 -0.02 0.01 -0.24 10 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 11 1 0.00 0.30 -0.11 0.00 0.38 -0.13 0.00 -0.21 0.07 12 1 0.26 -0.15 -0.11 0.32 -0.19 -0.13 -0.19 0.11 0.08 13 1 -0.03 -0.02 0.35 -0.04 -0.02 0.42 0.02 0.01 -0.25 28 29 30 A2 E E Frequencies -- 3182.5990 3183.6836 3183.6836 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6010 6.6184 6.6184 IR Inten -- 0.0000 8.3405 8.3399 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 3 1 -0.33 0.20 0.13 0.01 -0.01 0.00 0.47 -0.28 -0.19 4 1 -0.33 -0.20 -0.13 0.01 0.00 0.00 0.47 0.28 0.19 5 1 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 6 6 -0.03 -0.05 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 7 1 0.34 0.19 0.13 -0.40 -0.23 -0.16 0.25 0.14 0.10 8 1 -0.01 0.38 -0.13 0.01 -0.47 0.16 0.00 0.28 -0.10 9 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 10 6 -0.03 0.05 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 11 1 -0.01 -0.38 0.13 -0.01 -0.48 0.17 0.00 -0.26 0.09 12 1 0.34 -0.19 -0.13 0.41 -0.23 -0.17 0.23 -0.13 -0.09 13 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 31 32 33 A1 E E Frequencies -- 3186.3647 3187.2568 3187.2568 Red. masses -- 1.1106 1.1104 1.1104 Frc consts -- 6.6433 6.6462 6.6462 IR Inten -- 3.0554 1.9087 1.9090 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.05 0.00 0.03 0.07 0.00 0.00 0.00 3 1 0.21 -0.12 -0.08 0.29 -0.16 -0.10 0.00 0.00 0.00 4 1 -0.21 -0.12 -0.08 -0.29 -0.16 -0.10 0.01 0.00 0.00 5 1 0.00 -0.04 -0.45 0.00 -0.07 -0.64 0.00 0.00 0.00 6 6 0.02 -0.01 0.05 -0.01 0.01 -0.04 -0.02 0.01 -0.06 7 1 -0.21 -0.12 -0.08 0.14 0.08 0.05 0.25 0.15 0.09 8 1 0.00 0.24 -0.08 0.00 -0.17 0.05 0.00 -0.29 0.09 9 1 -0.04 0.02 -0.45 0.03 -0.02 0.32 0.05 -0.03 0.55 10 6 -0.02 -0.01 0.05 0.01 0.01 -0.04 -0.02 -0.01 0.06 11 1 0.00 0.24 -0.08 0.00 -0.17 0.05 0.00 0.29 -0.09 12 1 0.21 -0.12 -0.08 -0.14 0.08 0.05 0.25 -0.15 -0.09 13 1 0.04 0.02 -0.45 -0.03 -0.02 0.32 0.05 0.03 -0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.42165 305.42165 491.95491 X -0.60971 0.79262 0.00000 Y 0.79262 0.60971 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.28359 0.28359 0.17606 Rotational constants (GHZ): 5.90902 5.90902 3.66851 Zero-point vibrational energy 303507.6 (Joules/Mol) 72.54007 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.07 288.39 288.39 367.75 367.75 (Kelvin) 410.22 898.41 1013.90 1013.90 1320.71 1378.94 1378.94 1541.40 1541.40 1548.94 1973.09 1973.09 2026.23 2088.40 2107.25 2107.25 2118.69 2118.69 2136.70 4421.73 4423.31 4423.31 4579.04 4580.60 4580.60 4584.46 4585.75 4585.75 Zero-point correction= 0.115600 (Hartree/Particle) Thermal correction to Energy= 0.122217 Thermal correction to Enthalpy= 0.123161 Thermal correction to Gibbs Free Energy= 0.087307 Sum of electronic and zero-point Energies= -517.567673 Sum of electronic and thermal Energies= -517.561056 Sum of electronic and thermal Enthalpies= -517.560112 Sum of electronic and thermal Free Energies= -517.595966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.692 22.434 75.461 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.149 Vibrational 74.915 16.472 13.372 Vibration 1 0.623 1.888 2.518 Vibration 2 0.638 1.839 2.129 Vibration 3 0.638 1.839 2.129 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.692 Vibration 6 0.683 1.701 1.503 Q Log10(Q) Ln(Q) Total Bot 0.694450D-40 -40.158359 -92.468040 Total V=0 0.103232D+14 13.013815 29.965416 Vib (Bot) 0.102212D-51 -51.990498 -119.712545 Vib (Bot) 1 0.124161D+01 0.093984 0.216405 Vib (Bot) 2 0.994622D+00 -0.002342 -0.005393 Vib (Bot) 3 0.994622D+00 -0.002342 -0.005393 Vib (Bot) 4 0.761542D+00 -0.118306 -0.272410 Vib (Bot) 5 0.761541D+00 -0.118307 -0.272411 Vib (Bot) 6 0.672490D+00 -0.172314 -0.396768 Vib (V=0) 0.151942D+02 1.181677 2.720911 Vib (V=0) 1 0.183850D+01 0.264464 0.608950 Vib (V=0) 2 0.161323D+01 0.207695 0.478236 Vib (V=0) 3 0.161323D+01 0.207695 0.478236 Vib (V=0) 4 0.141101D+01 0.149531 0.344308 Vib (V=0) 5 0.141101D+01 0.149531 0.344308 Vib (V=0) 6 0.133800D+01 0.126456 0.291175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255616D+05 4.407588 10.148846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000096975 2 6 0.000000000 0.000210462 0.000019596 3 1 -0.000001616 -0.000068412 -0.000021937 4 1 0.000001616 -0.000068412 -0.000021937 5 1 0.000000000 0.000014088 -0.000008047 6 6 0.000182266 -0.000105231 0.000019596 7 1 -0.000058439 0.000035606 -0.000021937 8 1 -0.000060055 0.000032807 -0.000021937 9 1 0.000012201 -0.000007044 -0.000008047 10 6 -0.000182266 -0.000105231 0.000019596 11 1 0.000060055 0.000032807 -0.000021937 12 1 0.000058439 0.000035606 -0.000021937 13 1 -0.000012201 -0.000007044 -0.000008047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210462 RMS 0.000067027 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 0.00167 0.00167 0.00643 0.00643 Eigenvalues --- 0.00995 0.04581 0.04914 0.04971 0.04971 Eigenvalues --- 0.06158 0.06158 0.10052 0.10107 0.10197 Eigenvalues --- 0.10197 0.10486 0.10486 0.14578 0.14578 Eigenvalues --- 0.17289 0.26037 0.29083 0.29083 0.53335 Eigenvalues --- 0.55136 0.55136 0.74620 0.76417 0.76417 Eigenvalues --- 0.86379 0.88728 0.88728 Angle between quadratic step and forces= 67.11 degrees. ClnCor: largest displacement from symmetrization is 6.46D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 6. TrRot= 0.000000 0.000000 -0.000158 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.98543 0.00010 0.00000 -0.00071 -0.00087 0.98456 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10593 0.00021 0.00000 0.00104 0.00104 3.10697 Z2 -0.50186 0.00002 0.00000 0.00002 -0.00014 -0.50200 X3 -1.68350 0.00000 0.00000 -0.00037 -0.00037 -1.68387 Y3 4.10033 -0.00007 0.00000 -0.00019 -0.00019 4.10014 Z3 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X4 1.68350 0.00000 0.00000 0.00037 0.00037 1.68387 Y4 4.10033 -0.00007 0.00000 -0.00019 -0.00019 4.10014 Z4 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92491 0.00001 0.00000 0.00197 0.00197 2.92688 Z5 -2.55631 -0.00001 0.00000 -0.00008 -0.00024 -2.55655 X6 2.68982 0.00018 0.00000 0.00090 0.00090 2.69072 Y6 -1.55297 -0.00011 0.00000 -0.00052 -0.00052 -1.55349 Z6 -0.50186 0.00002 0.00000 0.00002 -0.00014 -0.50200 X7 4.39274 -0.00006 0.00000 0.00002 0.00002 4.39276 Y7 -0.59221 0.00004 0.00000 0.00041 0.00041 -0.59180 Z7 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X8 2.70924 -0.00006 0.00000 -0.00035 -0.00035 2.70889 Y8 -3.50812 0.00003 0.00000 -0.00023 -0.00023 -3.50835 Z8 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X9 2.53305 0.00001 0.00000 0.00171 0.00171 2.53475 Y9 -1.46245 -0.00001 0.00000 -0.00099 -0.00099 -1.46344 Z9 -2.55631 -0.00001 0.00000 -0.00008 -0.00024 -2.55655 X10 -2.68982 -0.00018 0.00000 -0.00090 -0.00090 -2.69072 Y10 -1.55297 -0.00011 0.00000 -0.00052 -0.00052 -1.55349 Z10 -0.50186 0.00002 0.00000 0.00002 -0.00014 -0.50200 X11 -2.70924 0.00006 0.00000 0.00035 0.00035 -2.70889 Y11 -3.50812 0.00003 0.00000 -0.00023 -0.00023 -3.50835 Z11 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X12 -4.39274 0.00006 0.00000 -0.00002 -0.00002 -4.39276 Y12 -0.59221 0.00004 0.00000 0.00041 0.00041 -0.59180 Z12 0.15593 -0.00002 0.00000 0.00049 0.00034 0.15626 X13 -2.53305 -0.00001 0.00000 -0.00171 -0.00171 -2.53475 Y13 -1.46245 -0.00001 0.00000 -0.00099 -0.00099 -1.46344 Z13 -2.55631 -0.00001 0.00000 -0.00008 -0.00024 -2.55655 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-3.445947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|DGP12 |21-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[S(CH3)3]+ frequency||1,1|S,0.,-0.0000000233,0.521466|C,0 .,1.643588,-0.265573|H,-0.89087,2.169801,0.082513|H,0.89087,2.169801,0 .082513|H,0.,1.547795,-1.352741|C,1.4233889815,-0.8217940349,-0.265573 |H,2.3245378073,-0.3133844834,0.082513|H,1.4336678073,-1.8564165864,0. 082513|H,1.34042981,-0.7738975349,-1.352741|C,-1.4233889815,-0.8217940 349,-0.265573|H,-1.4336678073,-1.8564165864,0.082513|H,-2.3245378073,- 0.3133844834,0.082513|H,-1.34042981,-0.7738975349,-1.352741||Version=E M64W-G09RevD.01|State=1-A1|HF=-517.6832727|RMSD=9.082e-009|RMSF=6.703e 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Whitney Brown Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:50:05 2014.