Computational Evaluation of Sulfonyl Radical as a Universal Leaving Group for SUPPORTING INFORMATION
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- Φίλιππος Αντωνοπούλου
- 5 χρόνια πριν
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1 Computational Evaluation of Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation Ganna Gryn ova, a Tamaz Guliashvili, b* Krzysztof Matyjaszewski c and Michelle L. Coote a1 a ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra 0200, Australia b GE Power & Water, Water & Process Technologies, 4636 Somerton Road, Trevose, PA 19053, United States c Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, United States SUPPORTING INFORMATION 1 Correspondence to: tamazguliasvili@yahoo.com, mcoote@rsc.anu.edu.au Dedicated to the memory of our mentor and colleague, Athel Beckwith. S1
2 Table S1 Calculated a thermodynamic parameters of the addition-fragmentation reactions in studied RAFT systems in the gas phase (entropy, enthalpy and Gibbs free energy) and toluene solution (Gibbs free energy and logarithm of a corresponding equilibrium constant) at 60 O C. Polymer unit ΔS, J mol -1 K -1 ΔH, kj mol -1 ΔG, kj mol -1 ΔG solv, kj mol -1 lgk eq R = cyanoisopropyl ET: addition ET: fragmentation STY: addition STY: fragmentation VA: addition VA: fragmentation MMA: addition MMA: fragmentation R = methylsulfonyl ET: addition ET: fragmentation STY: addition STY: fragmentation VA: addition VA: fragmentation MMA: addition MMA: fragmentation R = phenylsulfonyl ET: addition ET: fragmentation STY: addition STY: fragmentation VA: addition VA: fragmentation MMA: addition MMA: fragmentation a Gas-phase free energies are calculated using G3(MP2)-RAD method or an ONIOM approximation to it in conjunction with M06-2X/6-31G(d) geometries and frequencies; free energies of solvation are calculated using COSMO-RS/BP/TZVP method in conjunction with CPCM-UAKS/M06-2X/6-31G(d) solution-phase geometries. S2
3 APPENDIX 1 Table S3 Contributions to the gas and solution-phase free energies of all the species in this study. Species!!!"#, Hartrees!!"#!$!"#, b Hartrees R(O)MP2 a G3(MP2)- RAD ZPVE, Hartrees!!, c!"# Hartrees!!!"#, J mol -1!!!"#, K -1 Hartrees!!!"#$, kcal mol -1 Et S=C(SMe)S(iPrCN) EtS C (SMe)S(iPrCN) EtS C(SMe)=S iprcn CH(Me)Ph S(CH(Me)Ph) C (SMe)S(iPrCN) S(CH(Me)Ph) C(SMe)=S CH(Me)OC(O)Me S(CH(Me)OC(O)Me) C (SMe)S(iPrCN) S(CH(Me)OC(O)Me) C(SMe)=S CMe 2 C(O)OMe S(CMe 2 C(O)OMe) C (SMe)S(iPrCN) S(CMe 2 C(O)OMe) C(SMe)=S S=C(SMe)S SO 2 Me SO 2 Me EtS C (SMe)S SO 2 Me S(CH(Me)Ph) C (SMe)S SO 2 Me S(CH(Me)OC(O)Me) C (SMe)S SO 2 Me S(CMe 2 C(O)OMe) C (SMe)S S3
4 SO 2 Me S=C(SMe)S SO 2 Ph SO 2 Ph Et (as core) CH(Me)Ph (as full) CH(Me)OC(O)Me (as full) CMe 2 C(O)OMe (as full) EtS C (SMe)S SO 2 Ph EtS C (SMe)S SO 2 Ph (as core) S(CH(Me)Ph) C (SMe)S SO 2 Ph (full) S(CH(Me)OC(O)Me) C (SMe)S SO 2 Ph (full) EtS C (SMe)S SO 2 Ph (as core) S(CMe 2 C(O)OMe) C (SMe)S SO 2 Ph (full) EtS C(SMe)=S (as core) S(CH(Me)Ph) C(SMe)=S (as full) S(CH(Me)OC(O)Me) C(SMe)=S (as full) S(CMe 2 C(O)OMe) C(SMe)=S (as full) a Found with a GTMP2Large basis set; b Value used in the determination of!!!!"#,, equal to either G3(MP2)-RAD!!"# or an ONIOM approximation to it (ONIOM correction is given for the core layers); c Superscript T refers to K. S4
5 APPENDIX 2 NOTE: All species had zero imaginary frequencies, as determined from frequency calculations at the M06-2X/6-31G(d) level. Et 1\1\GINC-V1366\FOpt\UM062X\Gen\C2H5(2)\GXG501\08-Mar-2012\0\\#M062X/ge n 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdis k= \\et_r.freq\\0,2\c, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB. 01\State=2-A'\HF= \S2= \S2-1=0.\S2A= \RMSD=9.4 52e-09\RMSF=1.019e-05\Dipole= , , \Quadrupo le= , , , , , \pg= CS [SG(C2H1),X(H4)]\\@ S=C(SMe)S(iPrCN) 1\1\GINC-V1263\FOpt\RM062X\Gen\C6H9N1S3\GXG501\09-Mar-2012\0\\#M062X/g en 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdi sk= \\mescn.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \ C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \N, , , \\Version =EM64L-G09RevB.01\State=1-A\HF= \RMSD=5.144e-09\RMSF=6.492 e-06\dipole= , , \quadrupole= , , , , , \PG=C01 [X(C6H9N1S3)]\\@ EtS C (SMe)S(iPrCN) 1\1\GINC-V1296\FOpt\UM062X\Gen\C8H14N1S3(2)\GXG501\20-Mar-2012\0\\#M06 2X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\cniet_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \N, , , \C, , , \C, , , \H, S5
6 , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF= \S2= \S2-1=0.\S2A= \RMSD=7.110e-09\RMSF=3.579e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 EtS C(SMe)=S 1\1\GINC-V1462\FOpt\RM062X\Gen\C4H8S3\GXG501\09-Mar-2012\0\\#M062X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdisk = \\meset.freq\\0,1\C, ,0., \S, ,0., \S, ,0., \S, ,0., \C, ,0., \H, ,0., \H, , , \H, , , \C, ,0., \H, , , \C, ,0., \H, , , \H, ,0., \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=1-A'\HF= \RMSD=3.174e-0 9\RMSF=2.202e-05\Dipole= ,0., \Quadrupole= , , ,0., ,0.\PG=CS iprcn 1\1\GINC-V1463\FOpt\UM062X\Gen\C4H6N1(2)\GXG501\08-Mar-2012\0\\#M062X/ gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxd isk= \\cn_r.freq\\0,2\c, ,0., \c, ,0., \C, ,0., \C, ,0., \H, ,0., \H, , , \H, , , \H, ,0., \H, , , \H, , , \N, ,0., \\Version=EM64L-G09RevB.01\State=2-B1\HF= \S2= \S2-1=0.\S2A= \RMSD=4.565e-09\RMSF=4.595e-05\Dipole= ,0., \Quadrupole= , , ,0., ,0.\PG= C02V CH(Me)Ph 1\1\GINC-V1375\FOpt\UM062X\Gen\C8H9(2)\GXG501\08-Mar-2012\0\\#M062X/ge n 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdis k= \\bz_r.freq\\0,2\c, ,0., \c, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \C, ,0., \H, ,0., \H, ,0., \H, ,0., \H, ,0., \H, ,0., \H, , 0., \C, ,0., \H, ,0., \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A"\HF= \S2= \S2-1=0.\S2A= \RMSD=9.306e-09\RMSF=7.279 e-05\dipole= ,0., \quadrupole= , , ,0., ,0.\PG=CS [SG(C8H7),X(H2)]\\@ S(CH(Me)Ph) C (SMe)S(iPrCN) 1\1\GINC-V1414\FOpt\UM062X\Gen\C14H18N1S3(2)\GXG501\04-Apr-2012\0\\#M0 62X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\cnibz_r.freq\\0,2\C, , , \S, , , \S, , ,-0. S6
7 \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \N, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF= \S2= \S2-1=0.\S2A= \RMSD=5.524e-09\RMSF=1.002e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 S(CH(Me)Ph) C(SMe)=S 1\1\GINC-V1462\FOpt\RM062X\Gen\C10H12S3\GXG501\09-Mar-2012\0\\#M062X/g en 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdi sk= \\mesbz.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \H, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State =1-A\HF= \RMSD=8.597e-09\RMSF=7.978e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 CH(Me)OC(O)Me 1\1\GINC-V1296\FOpt\UM062X\Gen\C4H7O2(2)\GXG501\11-Mar-2012\0\\#M062X/ gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxd isk= \\va_r.freq\\0,2\c, , , \C, , , \O, , , \H, , , \H, , , \H, , , \ H, , , \C, , , \O, , , \C, S7
8 20421, , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF= \ S2= \S2-1=0.\S2A= \RMSD=5.723e-09\RMSF=5.711e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 S(CH(Me)OC(O)Me) C (SMe)S(iPrCN) 1\1\GINC-V1258\FOpt\UM062X\Gen\C10H16N1O2S3(2)\GXG501\06-Apr-2012\0\\# M062X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\cniva_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \N, , , \C, , , \C, , , \ O, , , \H, , , \H, , , \H, , , \H, , , \C, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09R evb.01\state=2-a\hf= \s2= \s2-1=0.\s2a= \rmsd =6.292e-09\RMSF=3.268e-06\Dipole= , , \Quadrup ole= , , , , , \pg =C01 [X(C10H16N1O2S3)]\\@ S(CH(Me)OC(O)Me) C(SMe)=S 1\1\GINC-V1281\FOpt\RM062X\Gen\C6H10O2S3\GXG501\09-Mar-2012\0\\#M062X/ gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxd isk= \\mesva.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \H, , , \C, , , \O, , , \H, , , \H, , , \H, , , \C, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\V ersion=em64l-g09revb.01\state=1-a\hf= \rmsd=4.570e-09\rmsf =5.166e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C6H10O2S3 )]\\@ CMe 2 C(O)OMe S8
9 1\1\GINC-V1487\FOpt\UM062X\Gen\C5H9O2(2)\GXG501\09-Mar-2012\0\\#M062X/ gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxd isk= \\mma_r.freq\\0,2\c, ,0., \c, ,0., \C, ,0., \C, ,0., \H, ,0., \H, , , \H, , , \H, ,0., \H, , , \H, , , \O, ,0., \O, ,0., \C, ,0., \H, ,0., \H, , , \H, , , \\Version=EM64L-G09RevB.01\S tate=2-a"\hf= \s2= \s2-1=0.\s2a= \rmsd=3.504e -09\RMSF=2.022e-05\Dipole= ,0., \Quadrupole= , , ,0., ,0.\PG=CS S(CMe 2 C(O)OMe) C (SMe)S(iPrCN) 1\1\GINC-V1364\FOpt\UM062X\Gen\C11H18N1O2S3(2)\GXG501\06-Apr-2012\0\\# M062X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\cnimma_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2 -A\HF= \S2= \S2-1=0.\S2A= \RMSD=6.863e-09\RM SF=1.472e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C11H1 8N1O2S3)]\\@ S(CMe 2 C(O)OMe) C(SMe)=S 1\1\GINC-V1263\FOpt\RM062X\Gen\C7H12O2S3\GXG501\09-Mar-2012\0\\#M062X/ gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxd isk= \\mesmma.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, S9
10 14, , \H, , , \ H, , , \H, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G 09RevB.01\State=1-A\HF= \RMSD=6.934e-09\RMSF=4.615e-06\Dip ole= , , \quadrupole= , , , , , \PG=C01 S=C(SMe)S SO 2 Me 1\1\GINC-V1383\FOpt\RM062X\Gen\C3H6O2S4\GXG501\09-Mar-2012\0\\#M062X/g en 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdi sk= \\messome.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=1-A\H F= \RMSD=5.622e-09\RMSF=1.050e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C3H6O2S4)]\\@ SO 2 Me 1\1\GINC-V1485\FOpt\UM062X\Gen\C1H3O2S1(2)\GXG501\09-Mar-2012\0\\#M062 X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman ma xdisk= \\some_r.freq\\0,2\s, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09Re vb.01\state=2-a\hf= \s2= \s2-1=0.\s2a= \rmsd= 8.051e-09\RMSF=1.206e-05\Dipole= , , \Quadru pole= , , , , , \pg=c0 1 [X(C1H3O2S1)]\\@ EtS C (SMe)S SO 2 Me 1\1\GINC-V1258\Freq\UM062X\Gen\C5H11O2S4(2)\GXG501\21-Mar-2012\0\\#M06 2X/gen 6D SCF=Tight INT(grid=ultrafine) OPT=(calcall) IOP(2/17=4) maxd isk= \\someiet_r.freq\\0,2\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09 S10
11 RevB.01\State=2-A\HF= \S2= \S2-1=0.\S2A= \RMSD =6.091e-09\RMSF=9.205e-07\Dipole= , , \Polar= , , , , , \PG=C 01 S(CH(Me)Ph) C (SMe)S SO 2 Me 1\1\GINC-V1351\FOpt\UM062X\Gen\C11H15O2S4(2)\GXG501\05-Apr-2012\0\\#M0 62X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\someibz_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \ H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09 RevB.01\State=2-A\HF= \S2= \S2-1=0.\S2A= \RM SD=5.123e-09\RMSF=5.567e-06\Dipole= , , \Qua drupole= , , , , , \PG=C01 [X(C11H15O2S4)]\\@ S(CH(Me)OC(O)Me) C (SMe)S SO 2 Me 1\1\GINC-V1474\FOpt\UM062X\Gen\C7H13O4S4(2)\GXG501\11-Apr-2012\0\\#M06 2X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\someiva_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \O, , , \H, , , \H, , , \H, , , \H, , , \C, , , \O, , , \ C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF = \S2= \S2-1=0.\S2A= \RMSD=5.536e-09\RMSF=4. 110e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C7H13O4S4 S11
12 S(CMe 2 C(O)OMe) C (SMe)S SO 2 Me 1\1\GINC-V1249\FOpt\UM062X\Gen\C8H15O4S4(2)\GXG501\03-Apr-2012\0\\#M06 2X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\someimma_r.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \H, , , \O, , , \O, , , \C, , , \H, , , \ H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF= \S2 = \S2-1=0.\S2A= \RMSD=9.052e-09\RMSF=7.042e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C8H15O4S4)]\\@ S=C(SMe)S SO 2 Ph 1\1\GINC-V1296\FOpt\RM062X\Gen\C8H8O2S4\GXG501\09-Mar-2012\0\\#M062X/g en 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman maxdi sk= \\messoph.freq\\0,1\c, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\S tate=1-a\hf= \rmsd=4.118e-09\rmsf=6.635e-06\dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C8H8O2S4)]\\@ SO 2 Ph 1\1\GINC-V1472\FOpt\UM062X\Gen\C6H5O2S1(2)\GXG501\10-Mar-2012\0\\#M062 X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) Freq=noraman ma xdisk= \\soph_r.freq\\0,2\s, , , \O, , , \O, , , \C, , , \C, , , \C, , , S12
13 046895\C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Vers ion=em64l-g09revb.01\state=2-a\hf= \s2= \s2-1=0.\s2a = \RMSD=7.138e-09\RMSF=5.320e-05\Dipole= , , \Quadrupole= , , , , , \PG=C01 EtS C (SMe)S SO 2 Ph 1\1\GINC-V1407\FOpt\UM062X\Gen\C10H13O2S4(2)\GXG501\14-Apr-2012\0\\#M0 62X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\sophiet_r.freq\\0,2\C, , , \ S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\State=2-A\HF= \S2= \S2-1 =0.\S2A= \RMSD=7.127e-09\RMSF=8.384e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 [X(C10H13O2S4)]\\@ EtS C (SMe)S SO 2 Ph (core) 1\1\GINC-X99\FOpt\UM062X\Gen\C10H13O2S4(2)\GXG501\28-May-2012\0\\#M062 X/gen 6D SCF=Tight INT(grid=ultrafine) OPT IOP(2/17=4) maxdisk= \\sophimma_r_core.freq\\0,2\C, , , \S, , , \S, , , \S, , , \C, , , \H, , , \H, , , \H, , , \S, , , \O, , , \O, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , \C, , , \C, , , \H, , , \H, , , \H, , , \H, , , \H, , , S13
14 \\Version=EM64L-G09RevB.01\State=2-A\HF= \S2= \S2-1=0.\S2A= \RMSD=9.847e-09\RMSF=8.860e-06\Dipole= , , \Quadrupole= , , , , , \PG=C01 S14
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