Supporting Information for: --------------------------------------------------------------------- * Lewis Acid Coordination Redirects S-Nitrosothiol Signaling Output * --------------------------------------------------------------------- Valiallah Hosseininasab,(a) Alison C. McQuilken,(a) Abolghasem (Gus) Bakhoda,(a) Jeffery A. Bertke,(a) Qadir Timerghazin,(b)* and Timothy H. Warren(a)* (a) Department of Chemistry, Georgetown University, Box 571227, Washington, DC 20057-1227, USA (b) Department of Chemistry, Marquette University, P.O. Box 1881, Milwaukee, Wisconsin 53201-1881, United States Corresponding author emails: qadir.timerghazin@marquette.edu (Q.K.T.) thw@georgetown.edu (T.H.W.) ------------------------------------------------ * XYZ Coordinates of Computed Structures, Ang * ------------------------------------------------ ############################################################################################################################# # # wB97XD-PCM(CH2Cl2)/ma-def2-TZVPP Level Calculations # ############################################################################################################################# anti-AdSNO Energy= -918.269860735 S 2.101235 -0.883880 0.000000 N 2.899044 0.654385 -0.000003 O 4.091536 0.614628 0.000002 C 0.363355 -0.317091 -0.000001 C 0.046002 0.502964 -1.257244 H 0.661543 1.403580 -1.276707 C -1.441644 0.879495 -1.251573 H -1.658009 1.466684 -2.145444 C -1.755139 1.705445 0.000016 H -1.164412 2.624921 0.000026 H -2.808423 1.995958 0.000016 C -1.441649 0.879470 1.251589 H -1.658017 1.466641 2.145471 C -2.289331 -0.396585 1.251589 H -3.351215 -0.139965 1.267249 C -1.971537 -1.220771 -0.000014 H -2.564635 -2.136517 -0.000024 H -2.083605 -0.983664 2.150196 C -2.289327 -0.396560 -1.251602 H -3.351210 -0.139938 -1.267261 H -2.083598 -0.983620 -2.150220 H 0.284569 -0.081562 -2.148621 C 0.045997 0.502938 1.257257 H 0.661539 1.403553 1.276742 H 0.284560 -0.081606 2.148624 C -0.484758 -1.600247 -0.000017 H -0.253130 -2.202222 -0.882186 H -0.253132 -2.202243 0.882139 B(C6F5)3 Energy= -2208.57043824 F 2.026415 1.347950 1.573986 F -2.178962 1.079910 1.575536 F 2.422636 0.261118 -1.566045 F -1.433036 1.964881 -1.571027 F 2.481738 3.975642 1.569284 F 0.151553 -2.434774 1.566618 F -4.682819 0.162050 1.572822 F 4.451389 -1.469240 -1.565284 F -0.947267 4.586804 -1.572180 F -0.988579 -2.223004 -1.572665 F 1.005182 5.607904 -0.002859 F -5.361379 -1.930669 -0.001020 F -3.503188 -3.110825 -1.573268 F 4.356321 -3.674302 -0.001423 F 2.200223 -4.141680 1.563780 C -0.466373 2.422521 -0.778195 C 0.275882 1.540478 0.001716 C 1.196955 -1.010607 0.000572 C -1.473018 -0.531772 0.001524 C 0.772240 4.308908 -0.001508 C -3.769861 -0.409999 0.800606 C -2.467662 0.051298 0.781193 C -0.229485 3.783536 -0.799771 C 1.278571 2.111392 0.779998 C 2.333994 -0.806579 -0.775869 B 0.000133 -0.000964 0.001730 C -1.867303 -1.614559 -0.778894 C 1.529216 3.469932 0.798622 C 1.188524 -2.166345 0.776170 C 3.394757 -1.691550 -0.796458 C 2.240148 -3.062203 0.795553 C 3.347415 -2.823646 -0.000762 C -4.119585 -1.483968 -0.000197 C -3.164866 -2.088680 -0.800125 syn-AdSNO Energy= -918.268120453 C -0.464300 -1.630558 -0.000033 C 0.431886 -0.376392 0.000057 C 0.142935 0.448839 -1.262387 C -1.331159 0.877619 -1.252345 C -2.225939 -0.365262 -1.251472 C -1.937162 -1.199763 -0.000107 C -1.611420 1.714902 0.000021 C -1.331293 0.877523 1.252353 C 0.142801 0.448744 1.262529 C -2.226078 -0.365355 1.251287 S 2.138602 -1.037730 0.000144 N 3.286362 0.240160 -0.000565 O 2.920259 1.377496 0.000313 H 0.785156 1.327975 -1.293387 H -1.526998 1.473199 -2.145425 H -0.984780 2.610283 0.000091 H -2.652449 2.046724 -0.000022 H -1.527233 1.473031 2.145458 H -3.277811 -0.069537 1.265402 H -2.560490 -2.095303 -0.000174 H -2.043515 -0.959930 2.149953 H -3.277672 -0.069449 -1.265685 H -2.043272 -0.959770 -2.150163 H 0.353679 -0.151585 -2.149995 H 0.785017 1.327879 1.293650 H 0.353451 -0.151742 2.150118 H -0.254424 -2.240459 -0.882165 H -0.254531 -2.240518 0.882083 anti-AdSNO-BCF, N-coord Energy= -3126.84724353 B -0.785723 -0.115031 -0.319869 F -4.907903 -2.897394 0.539913 C -4.362656 -1.837844 -0.048626 C -3.003036 -1.594095 0.068573 F -2.337976 -2.473041 0.822971 C -2.363901 -0.509939 -0.520767 C -3.217074 0.346118 -1.213878 F -2.740543 1.458912 -1.781321 C -4.574858 0.135944 -1.358631 F -5.323949 0.990892 -2.046824 C -5.156218 -0.972874 -0.773332 F -6.456031 -1.193883 -0.896086 F -1.177523 5.014177 2.314129 C -1.060436 3.852380 1.689138 C -1.465868 2.681710 2.304546 F -1.982398 2.720970 3.527319 C -1.330747 1.482143 1.633607 F -1.771179 0.390444 2.266394 C -0.781441 1.365997 0.361701 C -0.434412 2.569185 -0.227589 F 0.019367 2.606810 -1.486284 C -0.548301 3.794063 0.408601 F -0.180182 4.910599 -0.210266 F 2.265192 -4.458448 1.987580 C 1.583084 -3.448651 1.475619 C 1.531100 -2.234443 2.130534 F 2.176718 -2.077512 3.279546 C 0.825219 -1.178214 1.574831 F 0.883224 -0.039105 2.268298 C 0.129818 -1.271232 0.375634 C 0.218880 -2.516413 -0.241108 F -0.419171 -2.725826 -1.397256 C 0.920599 -3.589561 0.269721 F 0.958778 -4.747069 -0.376484 H 3.539720 -1.713515 -1.684329 H 5.051873 -1.743191 0.288200 H 5.922771 -0.916131 -1.889115 C 3.385079 -1.023739 -0.852678 C 4.703921 -0.787327 -0.105047 C 5.738729 -0.212021 -1.074401 H 2.661654 -1.474531 -0.182738 H 6.688741 -0.054576 -0.559669 H 4.055458 0.209204 -3.209746 O -0.919583 -0.187334 -2.820865 S 1.454384 0.076967 -2.542577 N -0.145829 -0.049622 -1.922903 C 2.864171 0.316604 -1.377894 C 3.898429 0.896748 -2.374855 C 5.225095 1.118501 -1.629657 C 4.466391 0.194288 1.046549 H 3.736467 -0.214853 1.748689 H 5.943515 1.528080 -2.340370 H 5.394056 0.346844 1.601768 H 3.537221 1.843142 -2.780707 C 2.641789 1.324447 -0.255332 C 3.969244 1.531057 0.488827 C 5.005882 2.105433 -0.480036 H 1.884306 0.972474 0.438207 H 5.949112 2.280005 0.041453 H 2.302094 2.272532 -0.670682 H 3.795102 2.231743 1.305895 H 4.665137 3.068141 -0.868010 anti-AdSNO-BCF, O-coord Energy= -3126.86150969 S -2.035771 0.234877 -2.452355 F 2.464301 -2.444531 1.182131 F 3.081681 0.480999 1.845935 F -0.043534 -2.686598 -0.342104 F 2.538886 0.498933 -2.512054 F 4.554277 -3.717925 0.189315 F 0.078577 1.034692 2.564914 F 4.159790 2.832285 2.480738 F -1.728864 -3.901712 1.313357 F 4.630138 -0.810070 -3.491261 F 0.207622 2.653673 -1.206320 F 5.668154 -2.935291 -2.156512 O 0.149986 0.032201 -1.391621 F 3.272379 5.109259 1.293289 F 1.284621 4.969487 -0.548893 F -2.531601 -2.670846 3.597167 F -1.594421 -0.194208 4.183101 N -1.072878 0.132062 -1.170062 C 2.981419 -0.559366 -1.822910 C 2.353954 -0.934328 -0.641106 C 0.145807 -0.780507 1.036378 C 1.612351 1.436656 0.272319 C 4.613998 -2.293676 -1.672503 C -3.640298 0.283741 -1.559703 C 3.194994 2.775239 1.568397 C 2.626492 1.568269 1.212049 C 4.080301 -1.213875 -2.349946 C 2.938200 -2.010428 0.010884 C -4.712902 0.379614 -2.654878 H -4.649415 -0.480031 -3.326173 H -4.567310 1.282941 -3.251783 C -0.375240 -2.045426 0.785464 B 1.089006 -0.067367 -0.082866 C 1.189235 2.627237 -0.294063 C 4.040657 -2.690017 -0.479683 C -0.307560 -0.192666 2.206886 C -1.262020 -2.695777 1.619517 C -1.196087 -0.810981 3.075269 C -1.677422 -2.070354 2.782071 C 2.743329 3.937478 0.969130 C 1.731892 3.860532 0.033132 C -3.708297 1.509963 -0.642596 H -3.548117 2.422056 -1.221116 H -2.924319 1.450521 0.113839 C -3.828410 -1.003483 -0.747468 H -3.048389 -1.075931 0.011931 H -3.746483 -1.876820 -1.397918 C -5.209311 -0.960518 -0.080667 H -5.341209 -1.875398 0.498132 C -5.090166 1.537436 0.025335 H -5.139383 2.408051 0.680064 C -6.090476 0.415248 -1.976444 H -6.853506 0.484503 -2.752205 C -6.174383 1.634564 -1.052884 H -7.160516 1.676850 -0.585862 H -6.048788 2.553588 -1.630255 C -5.287387 0.257816 0.844370 H -6.257823 0.283009 1.344408 H -4.522532 0.187259 1.622092 C -6.292779 -0.864735 -1.159336 H -7.280721 -0.853647 -0.694366 H -6.251325 -1.739447 -1.812711 anti-AdSNO-BCF, S-coord Energy= -3126.83317291 B 0.691468 -0.017321 0.037224 F 1.029132 -0.048792 5.059823 C 0.411013 0.390043 3.969471 C 0.809730 -0.044741 2.715665 F 1.858553 -0.867107 2.704914 C 0.200301 0.368902 1.535681 C -0.800031 1.318394 1.711548 F -1.404782 1.851527 0.643861 C -1.232618 1.772973 2.942303 F -2.215249 2.661948 3.030031 C -0.624488 1.296187 4.088181 F -1.016326 1.716218 5.280291 F 2.609919 5.001941 -2.075757 C 2.144697 3.842493 -1.634984 C 2.781828 3.177964 -0.602203 F 3.870374 3.700508 -0.049009 C 2.275019 1.972016 -0.162920 F 2.939134 1.370021 0.830873 C 1.146467 1.358674 -0.698923 C 0.541197 2.067090 -1.721026 F -0.569057 1.617595 -2.314718 C 1.016487 3.280576 -2.195312 F 0.384346 3.908333 -3.181294 F 4.102878 -4.656871 -0.539874 C 3.331615 -3.589242 -0.413617 C 3.627207 -2.426754 -1.096279 F 4.690305 -2.381069 -1.891440 C 2.808408 -1.317349 -0.957292 F 3.164317 -0.256859 -1.682934 C 1.685195 -1.292860 -0.136251 C 1.425446 -2.498254 0.516289 F 0.354282 -2.613136 1.305219 C 2.213065 -3.625608 0.398730 F 1.907250 -4.738840 1.055418 H -3.003024 -2.981158 -1.180283 H -5.284562 -2.862984 -2.135920 H -5.032568 -2.956949 0.334402 C -3.355245 -2.062276 -1.652779 C -4.889440 -1.997755 -1.601977 C -5.353479 -2.028331 -0.143661 H -3.021857 -2.069094 -2.690786 H -6.444377 -1.999509 -0.099126 H -2.880854 -1.807530 1.024261 O 0.454174 -1.035902 -3.100502 S -0.942840 -1.083004 -0.912275 N -0.650872 -1.080980 -2.773707 C -2.782239 -0.839527 -0.913278 C -3.235062 -0.888250 0.553050 C -4.768246 -0.824311 0.597996 C -5.371103 -0.707177 -2.269908 H -5.062470 -0.687624 -3.317963 H -5.080825 -0.843133 1.642757 H -6.462388 -0.665160 -2.251499 H -2.824827 -0.049888 1.110775 C -3.253284 0.446771 -1.590182 C -4.787486 0.497432 -1.527121 C -5.241119 0.473599 -0.064203 H -2.925602 0.463117 -2.630122 H -6.329880 0.541578 -0.010730 H -2.830757 1.315735 -1.093486 H -5.119225 1.421894 -2.001463 H -4.834639 1.336619 0.468820 syn-AdSNO-BCF, N-coord Energy= -3126.85851835 B -0.797849 0.109282 -0.001439 F -4.265671 1.586107 3.347358 C -3.448468 0.632535 2.912037 C -2.615420 0.863126 1.829133 F -2.734662 2.069666 1.269732 C -1.731846 -0.083925 1.325716 C -1.787879 -1.317885 1.968750 F -1.050078 -2.343411 1.531312 C -2.599450 -1.585632 3.055589 F -2.590896 -2.784564 3.629125 C -3.436119 -0.597603 3.538006 F -4.224968 -0.832452 4.575773 F -2.970149 -3.796026 -3.668991 C -2.434646 -2.911336 -2.840505 C -3.146141 -1.786298 -2.462071 F -4.373074 -1.589789 -2.931823 C -2.566063 -0.879476 -1.598124 F -3.302677 0.184307 -1.260222 C -1.282931 -1.015147 -1.081299 C -0.622178 -2.168093 -1.468234 F 0.594249 -2.458990 -0.989797 C -1.164967 -3.103537 -2.335518 F -0.475730 -4.189279 -2.671017 F -0.045412 5.566360 -1.779592 C -0.229843 4.313502 -1.395496 C -0.635838 3.355966 -2.302297 F -0.834426 3.692502 -3.571846 C -0.820021 2.044996 -1.887361 F -1.163761 1.187150 -2.849411 C -0.637216 1.631572 -0.575143 C -0.204259 2.632212 0.290325 F 0.066247 2.323520 1.564364 C -0.004594 3.944922 -0.080349 F 0.404348 4.849726 0.801408 H 3.398420 -2.331638 -0.646040 H 5.097796 -3.284420 0.893973 H 5.842903 -2.327367 -1.277060 C 3.642477 -1.829354 0.291151 C 5.063038 -2.205424 0.739477 C 6.065774 -1.802637 -0.344999 H 2.923007 -2.150747 1.041951 H 7.076024 -2.088722 -0.044586 H 4.335425 -0.398271 -1.945281 O 1.048661 -0.700089 1.532005 S 1.996624 0.249101 -0.612323 N 0.790092 -0.212543 0.475963 C 3.585016 -0.308753 0.097532 C 4.582836 0.103666 -1.007063 C 5.998961 -0.288500 -0.561867 C 5.397304 -1.482199 2.048053 H 4.691372 -1.773831 2.829339 H 6.696027 0.006219 -1.347001 H 6.394436 -1.771790 2.386613 H 4.533019 1.181513 -1.179479 C 3.926039 0.436964 1.395227 C 5.342987 0.033069 1.828042 C 6.344631 0.435241 0.742417 H 3.215440 0.185325 2.179862 H 7.358091 0.172696 1.053235 H 3.875741 1.514441 1.227153 H 5.577436 0.550800 2.758830 H 6.321016 1.517033 0.590960 syn-AdSNO-BCF, O-coord Energy= -3126.86177636 S 1.932879 -1.433198 -2.412973 F -3.073830 1.406169 1.097187 F -3.593855 -0.172779 -1.466602 F 1.152291 1.796566 0.837902 F 0.051741 1.658027 -2.432358 F -4.023540 3.797121 0.406521 F -2.038362 -1.276934 2.478014 F -4.942010 -2.389119 -1.915353 F 2.027229 2.183949 3.310076 F -0.916056 4.019820 -3.101910 F -0.199918 -2.696245 0.640184 F -2.958579 5.134201 -1.705228 O 0.512888 -0.316256 -0.732393 F -3.971077 -4.793445 -1.121416 F -1.577714 -4.917747 0.156749 F 0.888263 0.861930 5.393527 F -1.156751 -0.857284 4.928775 N 0.532264 -1.019504 -1.765231 C -0.953725 2.135028 -1.685405 C -1.452851 1.417344 -0.612061 C -0.444349 0.187903 1.511691 C -1.828998 -1.311727 -0.359898 C -2.479470 3.948305 -1.355821 C 3.344100 -0.784204 -1.446040 C -3.776996 -2.458577 -1.279191 C -3.046163 -1.307130 -1.023023 C -1.441632 3.376360 -2.063558 C -2.498124 2.032614 0.063980 C 4.568186 -1.374249 -2.174995 H 4.581831 -1.047588 -3.217632 H 4.526161 -2.465824 -2.165601 C 0.573160 1.084463 1.813958 B -0.907307 -0.010269 -0.045900 C -1.377135 -2.573621 0.011302 C -3.016280 3.265854 -0.278754 C -1.010571 -0.435219 2.614262 C 1.040607 1.319420 3.093918 C -0.577738 -0.224660 3.913347 C 0.461279 0.652678 4.156690 C -3.287045 -3.684914 -0.879852 C -2.067283 -3.743739 -0.228891 C 3.315229 -1.287724 0.005329 H 3.265754 -2.378035 0.021824 H 2.441192 -0.905594 0.528417 C 3.397543 0.748763 -1.504212 H 2.520193 1.178260 -1.027742 H 3.414217 1.081412 -2.543779 C 4.671887 1.210679 -0.781991 H 4.703234 2.300364 -0.808700 C 4.593159 -0.803115 0.705537 H 4.567408 -1.149766 1.739207 C 5.839288 -0.894223 -1.459712 H 6.701913 -1.312124 -1.979549 C 5.820392 -1.377878 -0.006798 H 6.731291 -1.055198 0.501689 H 5.798552 -2.469732 0.026924 C 4.643706 0.727689 0.671829 H 5.535026 1.079614 1.195420 H 3.777906 1.145144 1.189418 C 5.899731 0.635788 -1.493804 H 6.811664 0.979971 -1.001481 H 5.935239 0.988673 -2.527199 syn-AdSNO-BCF, S-coord Energy= -3126.83220990 B 0.716009 -0.022826 0.042968 F 1.238809 0.307401 5.038734 C 0.582071 0.667915 3.942210 C 0.934495 0.141772 2.709786 F 1.982470 -0.681684 2.718880 C 0.282353 0.470576 1.526539 C -0.707926 1.435738 1.667875 F -1.346088 1.895536 0.584787 C -1.095896 1.979770 2.877107 F -2.072409 2.877931 2.935293 C -0.447518 1.584247 4.031855 F -0.795441 2.091052 5.203879 F 2.627951 4.810786 -2.471344 C 2.163373 3.691684 -1.935425 C 2.815248 3.102002 -0.867262 F 3.918610 3.655038 -0.376354 C 2.308402 1.936799 -0.328325 F 2.990845 1.403086 0.692008 C 1.165333 1.295070 -0.795137 C 0.549464 1.925798 -1.860292 F -0.568186 1.433098 -2.404503 C 1.022254 3.096796 -2.432755 F 0.378081 3.651444 -3.454264 F 4.045251 -4.730848 -0.389635 C 3.289973 -3.648525 -0.297443 C 3.543019 -2.548367 -1.091398 F 4.547850 -2.578450 -1.959639 C 2.740825 -1.423100 -0.986187 F 3.045694 -0.428430 -1.820179 C 1.681217 -1.320244 -0.090230 C 1.455858 -2.468840 0.669004 F 0.432397 -2.513822 1.524571 C 2.228507 -3.609571 0.588551 F 1.961107 -4.665888 1.347947 H -3.065686 -3.016939 -0.841153 H -5.369696 -2.936241 -1.751341 H -5.055039 -2.819242 0.710960 C -3.412959 -2.138895 -1.388780 C -4.943754 -2.036728 -1.304967 C -5.370282 -1.929523 0.160654 H -3.113602 -2.251590 -2.429497 H -6.458834 -1.872887 0.229487 H -2.861877 -1.658697 1.239295 O -1.056170 -1.340389 -3.386310 S -0.960658 -1.143377 -0.775612 N -0.289240 -1.263842 -2.528307 C -2.797231 -0.864654 -0.779395 C -3.211734 -0.776787 0.698772 C -4.742181 -0.678080 0.777772 C -5.416443 -0.798998 -2.072739 H -5.132860 -0.877568 -3.125089 H -5.024189 -0.599291 1.828468 H -6.505958 -0.732548 -2.033863 H -2.772333 0.098654 1.169383 C -3.261556 0.371507 -1.548257 C -4.793492 0.454352 -1.452161 C -5.209563 0.566603 0.017506 H -2.963604 0.305528 -2.594148 H -6.295250 0.660003 0.091581 H -2.813959 1.268414 -1.128852 H -5.121661 1.339958 -1.997712 H -4.774523 1.464452 0.463184 anti2-AdSNO-BCF, O-coord Energy= -3126.85406439 S -2.054020 0.280642 0.068626 F 2.722114 0.248226 2.049588 F 0.031427 -0.269349 2.718946 F 1.993997 1.561871 -2.336215 F -0.257748 2.693782 -0.673876 F 3.271512 2.465570 3.412707 F 3.144695 -2.169210 0.326865 F -0.831332 -2.467136 3.884475 F 4.280944 1.302952 -3.655111 F 0.297360 4.872807 0.698248 F 0.662747 -2.677276 -1.295253 F 2.062074 4.809213 2.760089 O -0.024896 0.081761 -1.379688 F -0.999441 -4.794650 2.503214 F -0.249593 -4.864714 -0.103840 F 6.029428 -0.669057 -2.999398 F 5.420457 -2.383286 -0.987666 N -1.269277 0.154512 -1.338268 C 0.604780 2.563481 0.341675 C 1.171892 1.337527 0.649644 C 2.419907 -0.315145 -0.964563 C 0.448614 -1.363208 0.655574 C 1.782797 3.703731 2.084908 C -3.774376 0.350421 -0.556551 C -0.444878 -2.516667 2.614397 C 0.031965 -1.380871 1.979821 C 0.884528 3.729799 1.038278 C 2.085904 1.370176 1.696884 C -4.630992 0.501748 0.711212 H -4.355630 1.412397 1.248610 H -4.469331 -0.345180 1.382380 C 2.794978 0.549648 -1.986245 B 1.015932 -0.070772 -0.166085 C 0.317063 -2.579622 -0.008270 C 2.395205 2.507471 2.415122 C 3.357884 -1.290778 -0.657186 C 3.985842 0.446873 -2.681825 C 4.564266 -1.423842 -1.325176 C 4.880326 -0.552829 -2.349250 C -0.539588 -3.702562 1.913984 C -0.158332 -3.732856 0.584535 C -4.135092 -0.948675 -1.284598 H -3.964503 -1.805955 -0.629654 H -3.502292 -1.067719 -2.165009 C -3.973914 1.560470 -1.475108 H -3.340013 1.465396 -2.357259 H -3.690351 2.477820 -0.955400 C -5.452610 1.614902 -1.884491 H -5.596675 2.472587 -2.542333 C -5.612417 -0.876939 -1.695443 H -5.870731 -1.798539 -2.218024 C -6.106307 0.564119 0.290851 H -6.715310 0.671166 1.188894 C -6.482662 -0.726581 -0.443670 H -7.537124 -0.696874 -0.725740 H -6.346861 -1.587711 0.215014 C -5.826674 0.324776 -2.621330 H -6.871403 0.367671 -2.936389 H -5.219314 0.217431 -3.523137 C -6.323230 1.766513 -0.633253 H -7.375607 1.828344 -0.917912 H -6.073125 2.692893 -0.110768 syn-MesCH2SNO Energy= -917.039016449 S 2.172960 0.000032 0.949613 O 4.086413 0.000043 -0.677048 N 3.834792 -0.000210 0.490171 C 1.285311 0.000302 -0.631511 H 1.606671 0.879803 -1.184903 H 1.606784 -0.878953 -1.185227 C -0.196119 0.000150 -0.365280 C -0.883786 -1.212959 -0.235207 C -2.250912 -1.190879 0.011121 H -2.779896 -2.131448 0.113484 C -2.954460 -0.000244 0.134709 C -2.251221 1.190607 0.011226 H -2.780465 2.131017 0.113731 C -0.884124 1.213080 -0.235090 C -0.174104 -2.534359 -0.360946 H 0.667197 -2.609672 0.330113 H 0.220550 -2.679334 -1.368790 H -0.853949 -3.357425 -0.150350 C -4.438853 -0.000370 0.371251 H -4.751004 0.882429 0.928333 H -4.751503 -0.885389 0.924492 H -4.979430 0.001891 -0.577692 C -0.174814 2.534687 -0.360800 H -0.854766 3.357534 -0.149700 H 0.219307 2.679969 -1.368814 H 0.666797 2.610092 0.329862 syn-MesCH2SNO-2 Energy= -917.038934039 S 2.243983 0.650396 -0.830086 O 3.760014 -0.860467 0.525766 N 3.648858 -0.325585 -0.530645 C 1.254295 0.524447 0.683926 H 1.737450 -0.262034 1.266020 H 1.371581 1.456128 1.229869 C -0.186231 0.213757 0.384387 C -1.115120 1.252974 0.251924 C -2.442052 0.942869 -0.020512 H -3.158139 1.750063 -0.123954 C -2.872919 -0.368393 -0.170125 C -1.932699 -1.382909 -0.047753 H -2.246294 -2.413155 -0.171735 C -0.597235 -1.115782 0.225755 C -0.707605 2.695585 0.394289 H 0.100059 2.958420 -0.291198 H -0.358349 2.915561 1.405145 H -1.547973 3.354211 0.184255 C -4.319195 -0.682269 -0.433386 H -4.426580 -1.603010 -1.005985 H -4.805920 0.123436 -0.982141 H -4.861237 -0.814414 0.505500 C 0.378993 -2.254583 0.341248 H -0.112879 -3.205485 0.146685 H 0.820079 -2.305435 1.338609 H 1.200961 -2.151963 -0.369822 anti-MesCH2SNO Energy= -917.037290153 S -2.283409 0.678853 -0.514292 O -4.352287 -0.721573 -0.718257 N -3.428430 -0.541567 0.003445 C -1.149823 0.543178 0.899195 H -1.205033 1.480750 1.444782 H -1.589870 -0.231715 1.526699 C 0.259096 0.218391 0.486689 C 0.671878 -1.115417 0.374097 C 1.978555 -1.388802 -0.010344 H 2.293329 -2.422422 -0.098153 C 2.888555 -0.377364 -0.288148 C 2.456666 0.937364 -0.179248 H 3.148177 1.741916 -0.401857 C 1.158220 1.253348 0.202075 C -0.268138 -2.255040 0.659494 H -1.158749 -2.210279 0.030598 H -0.607493 -2.244408 1.697158 H 0.220431 -3.210721 0.480262 C 4.306276 -0.697912 -0.671295 H 4.739326 0.091956 -1.284122 H 4.364388 -1.634559 -1.225074 H 4.930633 -0.803908 0.218488 C 0.747562 2.699271 0.294657 H 1.556894 3.349718 -0.030994 H 0.489086 2.978269 1.318169 H -0.122354 2.915195 -0.328376 syn-MesCH2SNO-BCF, N-coord Energy= -3125.62835936 S 1.878551 0.102984 -0.455936 F -2.932253 0.220486 1.904598 F -3.734433 2.458762 3.103085 F -2.544877 4.828718 2.513982 F -0.547219 4.901711 0.676812 F 0.242372 2.703055 -0.548756 F -0.188832 -2.693232 -0.937787 F 0.840723 -4.685689 0.494044 F 1.310432 -4.355122 3.148523 F 0.731697 -1.984315 4.326584 F -0.272866 0.005258 2.935124 F -2.122805 1.547528 -2.139345 F -4.278537 1.044146 -3.578519 F -5.716759 -1.221702 -3.162548 F -4.923053 -2.974796 -1.250651 F -2.774624 -2.518122 0.189714 O 0.181554 0.206448 -2.305526 N 0.323423 0.093731 -1.128748 C -1.277349 1.335410 0.653297 C -2.311776 1.359908 1.581238 C -2.748166 2.506006 2.214826 C -2.144121 3.715263 1.918297 C -1.125121 3.746410 0.988266 C -0.720889 2.571567 0.373635 C -0.350534 -1.260307 0.925256 C -0.007732 -2.491980 0.373052 C 0.540549 -3.536112 1.086417 C 0.784567 -3.370279 2.439083 C 0.483869 -2.162161 3.034183 C -0.061701 -1.135210 2.277366 C -2.266896 -0.495282 -0.948347 C -2.747725 0.387889 -1.911732 C -3.884557 0.162274 -2.665841 C -4.622432 -0.986564 -2.454734 C -4.210539 -1.877519 -1.484013 C -3.062445 -1.617976 -0.753360 C 2.878011 0.490946 -1.905992 H 2.692511 -0.278436 -2.651371 H 2.533861 1.444997 -2.299968 C 4.310081 0.523018 -1.440878 C 4.868466 1.724672 -0.987706 C 6.191767 1.729912 -0.567208 H 6.626101 2.658767 -0.216804 C 6.968916 0.578886 -0.578364 C 6.387470 -0.603267 -1.017973 H 6.976106 -1.513052 -1.022966 C 5.068289 -0.654552 -1.448313 C 4.070463 3.000193 -0.952217 H 3.155582 2.893522 -0.366841 H 3.778244 3.315451 -1.955888 H 4.653841 3.804727 -0.509946 C 8.407846 0.616867 -0.147901 H 8.726251 -0.343820 0.254929 H 8.574312 1.382159 0.609258 H 9.054149 0.848378 -0.997095 C 4.487310 -1.962497 -1.914432 H 5.204967 -2.769285 -1.783235 H 4.220295 -1.925079 -2.972504 H 3.584497 -2.229512 -1.361364 B -0.957665 -0.101505 -0.054990 syn-MesCH2SNO-BCF, O-coord Energy= -3125.62763301 S -2.443326 -1.262183 -1.293492 F 3.410136 1.554963 0.414687 F 3.763179 4.139372 -0.112281 F 1.819450 5.558617 -1.372376 F -0.488210 4.320862 -2.088465 F -0.868523 1.765405 -1.577029 F 0.990855 -2.866661 0.316393 F 2.231001 -4.751679 -1.092419 F 3.837679 -4.069691 -3.172986 F 4.160955 -1.454975 -3.815745 F 2.934860 0.433126 -2.449233 F -0.594722 1.205248 1.917678 F -0.325919 1.128281 4.552822 F 1.763853 -0.185822 5.685758 F 3.582607 -1.425826 4.101366 F 3.337029 -1.381180 1.473950 O -0.449550 -0.401234 -0.192440 N -0.858426 -1.039117 -1.183100 C 1.245703 1.530283 -0.516519 C 2.408842 2.211686 -0.182152 C 2.623384 3.548506 -0.454779 C 1.638143 4.273995 -1.100447 C 0.467022 3.639911 -1.462654 C 0.295883 2.295523 -1.171963 C 1.911086 -1.116917 -0.970734 C 1.774946 -2.473118 -0.696190 C 2.402659 -3.472663 -1.410429 C 3.222054 -3.129468 -2.471746 C 3.384040 -1.797458 -2.793084 C 2.728646 -0.825028 -2.051452 C 1.324145 -0.131727 1.550719 C 0.439809 0.510734 2.409275 C 0.561561 0.500538 3.787140 C 1.624833 -0.163999 4.367922 C 2.546034 -0.797086 3.556159 C 2.384361 -0.767316 2.180910 C -3.168049 -0.407461 0.132503 H -2.829956 -0.933264 1.023088 H -2.730102 0.588605 0.143461 C -4.662134 -0.400312 -0.028454 C -5.280199 0.653695 -0.714101 C -6.662031 0.645434 -0.846782 H -7.142036 1.459761 -1.376612 C -7.442744 -0.376825 -0.322531 C -6.805763 -1.414527 0.345115 H -7.398658 -2.223841 0.754483 C -5.426337 -1.447163 0.501392 C -4.483679 1.789714 -1.297076 H -3.732073 1.441985 -2.007932 H -3.958761 2.349911 -0.520666 H -5.135475 2.484452 -1.822109 C -8.939163 -0.345907 -0.452309 H -9.359089 -1.350895 -0.437981 H -9.246007 0.144518 -1.375486 H -9.382662 0.208730 0.377306 C -4.788127 -2.593797 1.238198 H -5.537333 -3.326707 1.529270 H -4.286429 -2.253931 2.146612 H -4.043067 -3.109033 0.628786 B 1.108524 -0.033498 -0.067960 anti-MesCH2SNO-BCF, N-coord Energy= -3125.61586462 S 1.822285 0.122082 -1.690403 F -3.398920 0.170798 1.110453 F -5.582832 -1.265069 0.635772 F -5.655693 -3.000284 -1.455710 F -3.472337 -3.263196 -3.045809 F -1.290633 -1.870426 -2.591401 F 0.877304 2.017594 1.056789 F 0.593689 4.633354 1.284957 F -1.575507 5.880902 0.223037 F -3.445811 4.420110 -1.087542 F -3.188920 1.817250 -1.344678 F 0.238341 -2.482117 -0.359477 F 0.957670 -4.017560 1.682573 F 0.730585 -3.099978 4.232693 F -0.253961 -0.613214 4.672143 F -0.990793 0.922447 2.670603 O -0.378865 0.569293 -2.602082 N 0.123818 0.230823 -1.570023 C -2.243903 -0.729237 -0.736386 C -3.381446 -0.657288 0.059521 C -4.527194 -1.395244 -0.160392 C -4.568461 -2.279216 -1.223193 C -3.456909 -2.405617 -2.030536 C -2.324569 -1.647189 -1.773225 C -1.171726 1.751825 -0.091413 C -0.230864 2.559002 0.534926 C -0.343620 3.930237 0.660294 C -1.442864 4.568634 0.118794 C -2.393741 3.818437 -0.545213 C -2.239097 2.445848 -0.651578 C -0.358589 -0.675530 1.031517 C 0.109837 -1.974460 0.874470 C 0.488471 -2.797945 1.916039 C 0.376268 -2.333873 3.213985 C -0.118857 -1.063257 3.430747 C -0.482301 -0.268164 2.354352 C 2.616011 -0.335571 -0.118163 H 2.319504 0.362546 0.654125 H 2.325224 -1.340760 0.152396 C 4.080697 -0.260592 -0.462139 C 4.732466 -1.405344 -0.942808 C 6.083930 -1.325078 -1.247723 H 6.590960 -2.207802 -1.618885 C 6.800571 -0.144983 -1.093525 C 6.130007 0.977465 -0.625137 H 6.673193 1.907345 -0.505932 C 4.778935 0.944353 -0.307770 C 4.005769 -2.711464 -1.120392 H 3.130622 -2.610186 -1.764621 H 3.660133 -3.107959 -0.163327 H 4.660880 -3.455576 -1.567694 C 8.269621 -0.092216 -1.402365 H 8.579966 0.913865 -1.681357 H 8.527929 -0.772341 -2.213234 H 8.853300 -0.387107 -0.527807 C 4.102705 2.187384 0.201386 H 4.792980 3.027965 0.198180 H 3.744544 2.054385 1.223762 H 3.240756 2.461680 -0.408925 B -0.943771 0.137911 -0.253494 anti-MesCH2SNO-BCF, O1-coord Energy= -3125.62229365 S -2.619060 0.399662 0.819597 F 3.932271 0.403624 -0.702991 F 5.138906 2.706648 -1.267661 F 3.716923 5.021040 -1.321141 F 1.056616 4.968194 -0.787685 F -0.163852 2.701694 -0.212669 F -0.012746 -2.592928 0.287113 F -0.585101 -4.339139 -1.634785 F 0.025878 -3.776631 -4.220602 F 1.210798 -1.415673 -4.833935 F 1.772042 0.341791 -2.956453 F 1.401005 1.188371 2.624523 F 2.764562 0.313015 4.724999 F 4.249555 -1.953835 4.552069 F 4.335047 -3.323834 2.212726 F 2.982520 -2.484676 0.107272 O -0.209359 0.241846 0.712351 N -1.240548 0.102638 0.029261 C 1.834822 1.432512 -0.390699 C 3.190120 1.516825 -0.682329 C 3.838783 2.696008 -0.992708 C 3.117733 3.876026 -1.025642 C 1.764949 3.843377 -0.753533 C 1.154178 2.636990 -0.448322 C 0.928681 -1.042292 -1.221163 C 0.314919 -2.264581 -0.969685 C 0.003322 -3.188581 -1.945474 C 0.312277 -2.905640 -3.264563 C 0.916422 -1.703594 -3.570242 C 1.204551 -0.799363 -2.557739 C 2.070932 -0.629335 1.267758 C 2.086604 0.048232 2.481345 C 2.798206 -0.376819 3.588918 C 3.557776 -1.528103 3.504724 C 3.594689 -2.224011 2.311935 C 2.864152 -1.766858 1.227883 C -3.804954 0.060622 -0.521191 H -3.586799 0.762603 -1.320302 H -3.609030 -0.950298 -0.865448 C -5.189304 0.228582 0.041666 C -5.845552 -0.867766 0.615686 C -7.123939 -0.689845 1.127247 H -7.632816 -1.536747 1.572047 C -7.763615 0.542259 1.088472 C -7.088233 1.616654 0.524304 H -7.568749 2.587339 0.494089 C -5.809271 1.483996 0.000549 C -5.200933 -2.226048 0.683115 H -4.242227 -2.199000 1.204405 H -5.017889 -2.630555 -0.314310 H -5.842001 -2.928269 1.211372 C -9.159270 0.702990 1.620690 H -9.328574 1.714279 1.988450 H -9.357266 0.002006 2.430665 H -9.891806 0.512099 0.833657 C -5.124549 2.681766 -0.600887 H -5.740629 3.571210 -0.489280 H -4.937133 2.540231 -1.667102 H -4.162938 2.885478 -0.125911 B 1.220148 -0.024234 0.010551 anti-MesCH2SNO-BCF, O2-coord Energy= -3125.62351245 S 1.295526 1.511363 -1.492963 F -2.023425 0.461971 2.286777 F -3.305260 2.639281 3.128835 F -3.732405 4.716981 1.432617 F -2.848391 4.555812 -1.129096 F -1.577458 2.407312 -1.987395 F 0.339570 -2.570952 -0.755699 F 2.584388 -3.422330 0.367796 F 3.847756 -1.909352 2.229461 F 2.835985 0.516966 2.897136 F 0.623136 1.404924 1.780490 F -3.225306 -0.111949 -2.175603 F -5.270266 -1.802100 -2.264268 F -5.482919 -3.796838 -0.433670 F -3.585096 -4.060572 1.485815 F -1.527199 -2.412864 1.585758 O -0.561191 -0.101943 -1.840994 N 0.479579 0.390133 -2.329661 C -1.701816 1.334270 0.123314 C -2.194964 1.462286 1.416517 C -2.868243 2.576037 1.876028 C -3.089119 3.636642 1.014486 C -2.635685 3.550897 -0.285779 C -1.964706 2.412000 -0.705294 C 0.322808 -0.559526 0.486032 C 0.909307 -1.779667 0.159029 C 2.080587 -2.245937 0.721577 C 2.733245 -1.474674 1.666567 C 2.205879 -0.247530 2.012570 C 1.028374 0.184307 1.422507 C -2.241902 -1.195257 -0.320720 C -3.255176 -1.092023 -1.266305 C -4.338021 -1.949986 -1.328293 C -4.452108 -2.964610 -0.396660 C -3.482016 -3.095094 0.577734 C -2.409145 -2.218975 0.601211 C 2.848060 1.505016 -2.432605 H 2.638014 0.975574 -3.358509 H 3.069281 2.543928 -2.661132 C 3.892219 0.849486 -1.569072 C 4.573583 1.611710 -0.608603 C 5.504638 0.986786 0.206866 H 6.028155 1.574524 0.951607 C 5.780310 -0.371033 0.098310 C 5.087993 -1.106213 -0.852431 H 5.280725 -2.168394 -0.943496 C 4.140801 -0.523773 -1.686268 C 4.312934 3.084501 -0.440720 H 3.271382 3.290788 -0.184218 H 4.539183 3.640129 -1.352644 H 4.928345 3.493054 0.357571 C 6.807337 -1.013954 0.985210 H 6.666875 -0.714719 2.023849 H 7.813426 -0.709626 0.690714 H 6.754592 -2.099945 0.931168 C 3.413916 -1.382126 -2.684097 H 3.741301 -2.416535 -2.608487 H 3.592752 -1.048952 -3.707961 H 2.333555 -1.365856 -2.528431 B -1.037219 -0.095827 -0.294860 anti-AdSNO, anion Energy= -918.379454186 S 1.866073 -1.421121 -0.000003 N 3.416314 1.005516 -0.000028 O 4.543700 0.761898 0.000022 C 0.229287 -0.598417 -0.000001 C 0.064223 0.291322 -1.244640 H 0.865890 1.032764 -1.261337 C -1.302752 0.988899 -1.249801 H -1.387733 1.611241 -2.144467 C -1.432757 1.865058 0.000027 H -0.653354 2.632269 0.000045 H -2.397648 2.381285 0.000030 C -1.302770 0.988859 1.249829 H -1.387763 1.611171 2.144515 C -2.413709 -0.065858 1.249740 H -3.394529 0.419007 1.267629 C -2.282180 -0.942125 -0.000025 H -3.068381 -1.701593 -0.000041 H -2.340770 -0.684446 2.148746 C -2.413693 -0.065816 -1.249761 H -3.394513 0.419049 -1.267648 H -2.340741 -0.684376 -2.148787 H 0.173384 -0.324262 -2.141660 C 0.064204 0.291279 1.244665 H 0.865872 1.032720 1.261399 H 0.173351 -0.324333 2.141668 C -0.910613 -1.631453 -0.000026 H -0.814727 -2.273403 -0.879781 H -0.814739 -2.273437 0.879705 anti-AdSNO-BCF, O-coord, anion Energy= -3127.02163394 S -2.053122 0.373886 -2.479568 F 2.424773 -2.399466 1.200878 F 2.641712 0.356580 2.146638 F 0.072647 -2.783103 -0.413515 F 2.617255 0.454649 -2.567787 F 4.599917 -3.623532 0.360253 F -0.257615 1.043317 2.346137 F 3.791055 2.605374 2.975338 F -1.701372 -4.015938 1.116560 F 4.786334 -0.816900 -3.394553 F 0.766167 2.699949 -1.506394 F 5.818359 -2.871440 -1.946628 O 0.176427 0.039517 -1.436954 F 3.435922 4.919410 1.588588 F 1.905643 4.909463 -0.652496 F -2.779447 -2.755698 3.269846 F -2.018587 -0.212423 3.845543 N -1.040270 0.532091 -1.144062 C 3.040121 -0.572351 -1.821616 C 2.360509 -0.927342 -0.662334 C 0.061665 -0.819902 0.907161 C 1.625854 1.395449 0.288487 C 4.718619 -2.247874 -1.535644 C -3.637364 0.400898 -1.571998 C 3.038520 2.615278 1.874794 C 2.429819 1.463122 1.417924 C 4.186008 -1.206503 -2.270112 C 2.946030 -1.966242 0.046107 C -4.752675 0.271317 -2.618024 H -4.624695 -0.652606 -3.188256 H -4.702474 1.104814 -3.323629 C -0.384624 -2.110279 0.651406 B 1.028784 -0.065611 -0.202992 C 1.486131 2.599339 -0.385122 C 4.093817 -2.625671 -0.364455 C -0.535714 -0.222660 2.004702 C -1.318744 -2.775943 1.422691 C -1.478888 -0.849646 2.805608 C -1.873618 -2.139164 2.516303 C 2.860484 3.794028 1.174527 C 2.079859 3.781525 0.037606 C -3.819055 1.711425 -0.795134 H -3.757860 2.557030 -1.484376 H -3.013140 1.818417 -0.068238 C -3.712042 -0.785063 -0.600312 H -2.905282 -0.702527 0.128853 H -3.566031 -1.719079 -1.148491 C -5.071626 -0.789729 0.106534 H -5.110269 -1.636248 0.795225 C -5.179448 1.702351 -0.086461 H -5.297938 2.637210 0.464673 C -6.114445 0.264907 -1.909111 H -6.901305 0.172493 -2.659990 C -6.293751 1.572146 -1.129931 H -7.270699 1.581236 -0.639563 H -6.265959 2.423836 -1.814702 C -5.243419 0.518587 0.884252 H -6.201182 0.518384 1.411245 H -4.457038 0.610099 1.638229 C -6.184751 -0.918991 -0.938239 H -7.161248 -0.938702 -0.447313 H -6.076901 -1.859514 -1.484885 syn-MesCH2SNO, anion Energy= -917.152710321 S 2.153009 -1.060992 0.935185 O 3.788539 1.099597 -0.712539 N 4.030971 0.670739 0.345054 C 1.226167 -0.652511 -0.580958 H 1.766088 0.156338 -1.084182 H 1.258238 -1.505448 -1.257470 C -0.204014 -0.246924 -0.340321 C -1.214695 -1.218528 -0.295849 C -2.529398 -0.836553 -0.055460 H -3.298859 -1.600543 -0.014430 C -2.883224 0.491945 0.142243 C -1.872854 1.441923 0.099134 H -2.121374 2.485685 0.260317 C -0.545599 1.096447 -0.138138 C -0.894692 -2.676283 -0.492771 H -0.076075 -2.986207 0.158109 H -0.583134 -2.881139 -1.519747 H -1.763630 -3.297181 -0.278456 C -4.316959 0.885526 0.373673 H -4.387121 1.854586 0.867481 H -4.834735 0.150606 0.990865 H -4.860739 0.957420 -0.571192 C 0.501357 2.177676 -0.163295 H 0.072278 3.137827 0.120792 H 0.938106 2.287017 -1.157992 H 1.321181 1.948665 0.518323 syn-MesCH2SNO-BCF, O-coord, anion Energy= -3125.78711461 S -2.500495 -1.329686 -1.253613 F 3.541467 1.243885 -0.130484 F 4.114754 3.661825 -1.072495 F 2.182080 5.167882 -2.255055 F -0.338741 4.181535 -2.458704 F -0.941358 1.799683 -1.528759 F 1.022576 -2.768823 0.966354 F 2.205404 -4.915393 -0.044023 F 3.679219 -4.732270 -2.320535 F 3.921268 -2.329738 -3.564571 F 2.745628 -0.183242 -2.599079 F -0.631476 1.555872 1.661713 F -0.310720 2.049110 4.239006 F 1.805208 1.011697 5.592354 F 3.595683 -0.549394 4.276525 F 3.298832 -1.081510 1.715226 O -0.446580 -0.489885 -0.109589 N -0.851825 -1.018817 -1.276154 C 1.276863 1.374240 -0.779336 C 2.543066 1.938241 -0.697498 C 2.872598 3.189745 -1.179073 C 1.894675 3.958341 -1.783057 C 0.616927 3.449631 -1.884680 C 0.331443 2.185651 -1.385994 C 1.849397 -1.341615 -0.727131 C 1.741658 -2.601750 -0.151770 C 2.340992 -3.739022 -0.656652 C 3.092250 -3.652069 -1.814228 C 3.215254 -2.428539 -2.437677 C 2.593257 -1.313363 -1.894301 C 1.281467 0.160761 1.543790 C 0.413630 0.974390 2.263589 C 0.563810 1.265190 3.608432 C 1.639685 0.744619 4.300762 C 2.545016 -0.049270 3.626368 C 2.354709 -0.317935 2.279896 C -3.189549 -0.280324 0.069725 H -2.820002 -0.640704 1.024421 H -2.801114 0.722459 -0.081708 C -4.689005 -0.335124 -0.015964 C -5.379466 0.577965 -0.824318 C -6.765220 0.507494 -0.897073 H -7.293952 1.214784 -1.526301 C -7.488829 -0.445902 -0.192669 C -6.786414 -1.346583 0.596130 H -7.331404 -2.105037 1.146894 C -5.400233 -1.308787 0.696350 C -4.646863 1.633816 -1.607529 H -3.869143 1.198320 -2.236396 H -4.158341 2.350930 -0.944541 H -5.333038 2.185745 -2.247402 C -8.990348 -0.484544 -0.263902 H -9.369983 -1.489868 -0.083377 H -9.349050 -0.151584 -1.237645 H -9.430014 0.173038 0.489322 C -4.693405 -2.308442 1.572937 H -5.393414 -3.050093 1.953555 H -4.225526 -1.821006 2.430928 H -3.904997 -2.832748 1.031103 B 0.998141 -0.093885 -0.067853 ======================= (CH3SNO-BF3)2, charge -2 Energy= -1785.65434644 C 2.500941 2.337821 -0.881292 S 0.967280 1.600978 -1.455189 N 0.762494 0.442293 -0.167254 O 1.206946 -0.819960 -0.570908 B 2.227018 -1.348344 0.335818 F 3.412695 -0.571785 0.314940 F 1.785487 -1.423342 1.671928 F 2.521956 -2.640744 -0.138021 H 2.771302 3.093762 -1.619054 H 2.362724 2.810340 0.088861 H 3.284699 1.587129 -0.822694 S -0.961838 1.684918 1.251993 F -3.128547 -0.824563 -1.955920 O -1.426762 0.231344 -0.856481 H -1.846028 1.543631 3.419914 N -0.568718 0.331357 0.252961 C -1.529185 0.787638 2.700445 B -2.488593 -0.764992 -0.701937 H -2.373362 0.154268 2.440037 F -3.439787 -0.376363 0.275559 H -0.723213 0.196459 3.128513 F -2.005556 -2.035717 -0.351774 Dimerization-TS Energy= -1785.61629976 C 0.385749 -0.576788 2.978382 S -0.181583 -1.508076 1.558123 N -0.849612 -0.242013 0.646141 O -1.439340 -0.855432 -0.425683 B -2.797629 -0.378663 -0.727102 F -3.668866 -0.591005 0.360850 F -2.833726 0.987247 -1.064320 F -3.224902 -1.140127 -1.827822 H 0.609645 -1.306368 3.755738 H 1.281350 -0.010668 2.740219 H -0.401837 0.090621 3.324092 S 0.794540 2.238200 0.725424 F 3.646145 -1.290600 -0.273239 O 1.890510 0.101620 0.196405 H -0.708531 4.009246 0.406766 N 0.785667 0.782699 -0.187040 C -0.553819 3.063932 -0.111895 B 2.611449 -0.578644 -0.902558 H -0.299975 3.258767 -1.152349 F 3.163428 0.370888 -1.786265 H -1.454085 2.458273 -0.056956 F 1.800555 -1.455568 -1.629691 Elimination-Product Energy= -1785.64144710 C -2.852796 -2.390873 0.130871 S -1.888944 -3.058890 -1.273222 N -0.521045 0.327651 0.431215 O -0.671752 1.352308 -0.309516 B -1.848277 2.267549 0.148799 F -3.023833 1.548081 0.060267 F -1.593482 2.673032 1.448014 F -1.802866 3.316720 -0.745207 H -3.915974 -2.615836 0.027215 H -2.515685 -2.814097 1.078971 H -2.750605 -1.307249 0.201135 S 0.699996 -1.831996 1.053145 F 2.859018 1.134545 -1.910026 O 1.190344 -0.144507 -0.961364 H 1.974981 -1.996560 2.981666 N 0.453342 -0.400298 0.108474 C 1.788238 -1.153324 2.316073 B 2.556593 0.509077 -0.716768 H 2.725919 -0.812640 1.888764 F 3.493366 -0.477473 -0.415835 H 1.290181 -0.362042 2.870089 F 2.443942 1.404070 0.342874 Hyponitrite-BF3 Energy= -909.468150575 N 0.542453 -0.285731 0.000014 N -0.542445 0.285705 0.000009 O -1.542599 -0.630640 0.000039 B -2.880866 -0.007078 -0.000006 F -3.081471 0.785083 -1.144767 F -3.081671 0.784648 1.145030 F -3.789286 -1.077167 -0.000304 O 1.542587 0.630624 0.000046 B 2.880873 0.007080 -0.000009 F 3.081698 -0.784601 1.145051 F 3.789269 1.077186 -0.000356 F 3.081462 -0.785116 -1.144740 MeS-SMe Energy= -876.247000095 S -0.902385 -0.501351 0.473493 S 0.902394 -0.501360 -0.473488 C 1.823728 0.806623 0.369399 H 1.344508 1.772143 0.226755 H 2.811088 0.826730 -0.091493 H 1.922533 0.583172 1.428580 C -1.823733 0.806604 -0.369386 H -1.921934 0.583462 -1.428696 H -2.811379 0.826243 0.090938 H -1.344926 1.772262 -0.226258 CH3SNO, anion Energy= -892.820788102 C 3.244566 0.723685 -0.001391 S 2.095524 -0.651508 0.001089 N 0.672095 0.253802 0.001143 O -0.355847 -0.618982 -0.012393 B -1.686910 0.045144 -0.000275 F -1.857353 0.804040 1.166822 F -1.846438 0.871048 -1.122302 F -2.617716 -0.999974 -0.034709 H 4.244227 0.292518 0.004252 H 3.118123 1.327440 -0.897181 H 3.112106 1.335559 0.888073 CH3S- elimination TS Energy= -1785.62750511 C 2.535781 2.612418 -0.106687 S 1.692514 1.746378 -1.455185 N 0.646339 0.194979 0.184872 O 0.913349 -1.007143 -0.230453 B 2.140597 -1.629204 0.413125 F 3.274009 -0.849960 0.239638 F 1.884547 -1.807208 1.775614 F 2.270082 -2.856358 -0.229547 H 3.605028 2.702957 -0.301249 H 2.123679 3.610878 0.047798 H 2.404392 2.044434 0.816675 S -1.024253 2.070045 0.478729 F -2.783487 -1.775687 -1.604192 O -1.329425 -0.138642 -0.928034 H -2.371486 2.744891 2.256223 N -0.631048 0.456118 0.072033 C -2.069208 1.756434 1.908526 B -2.481001 -0.984971 -0.496359 H -2.948457 1.183371 1.628341 F -3.592160 -0.181484 -0.175564 H -1.506575 1.255937 2.692878 F -2.150171 -1.766957 0.611532 ############################################################################################################################# # # wB97XD-PCM(CH2Cl2)/red-ma-def2-SV(P) Level Calculations # ############################################################################################################################# AdS-SAd Energy= -1575.60077249 C 4.085385 -0.321827 1.249396 C 3.716222 1.135359 1.564840 C 3.022436 1.761489 0.345890 C 3.968207 1.721118 -0.864110 C 4.333992 0.262494 -1.177957 C 5.030915 -0.364921 0.039078 C 1.743771 0.970503 0.017677 C 2.105377 -0.486983 -0.291158 C 3.054602 -0.529283 -1.505011 C 2.808153 -1.114722 0.923217 S 0.648293 -1.505460 -0.810634 S -0.648293 -1.505460 0.810634 C -2.105377 -0.486984 0.291158 C -3.054598 -0.529275 1.505015 C -4.333988 0.262502 1.177960 C -3.968201 1.721124 0.864105 C -5.030917 -0.364918 -0.039069 C -2.808159 -1.114728 -0.923211 C -4.085391 -0.321832 -1.249390 C -3.716226 1.135351 -1.564843 C -1.743769 0.970500 -0.017686 C -3.022434 1.761487 -0.345900 H 4.577789 -0.780273 2.123720 H 4.624751 1.710159 1.820302 H 3.047378 1.175251 2.443746 H 2.747074 2.806238 0.569048 H 4.883684 2.301748 -0.650294 H 3.483507 2.188531 -1.740482 H 5.005082 0.225499 -2.052640 H 5.962115 0.185400 0.264791 H 5.315747 -1.409413 -0.182728 H 1.232959 1.422857 -0.849901 H 1.046567 1.006889 0.872034 H 2.557206 -0.092143 -2.390015 H 3.312037 -1.575683 -1.751011 H 3.058095 -2.168177 0.705041 H 2.126013 -1.108887 1.792158 H -2.557198 -0.092131 2.390014 H -3.312035 -1.575673 1.751021 H -5.005075 0.225514 2.052646 H -3.483497 2.188541 1.740472 H -4.883678 2.301754 0.650288 H -5.962116 0.185404 -0.264781 H -5.315750 -1.409408 0.182744 H -3.058102 -2.168181 -0.705028 H -2.126022 -1.108899 -1.792154 H -4.577798 -0.780282 -2.123710 H -4.624755 1.710152 -1.820306 H -3.047384 1.175237 -2.443752 H -1.046568 1.006880 -0.872046 H -1.232955 1.422858 0.849889 H -2.747071 2.806234 -0.569064 anti-AdSNO-BCF, O-coord, anion Energy= -3123.58212724 S 1.867018 -1.635647 -2.448872 F -3.167426 1.169108 1.025173 F -3.571155 -0.349014 -1.453945 F 1.171151 1.933509 0.609497 F 0.055894 1.816369 -2.399488 F -4.320861 3.503114 0.361346 F -1.853698 -1.156734 2.582531 F -4.873251 -2.641508 -1.733742 F 2.188648 2.453059 3.013411 F -1.106581 4.112580 -3.044046 F -0.092290 -2.635472 0.837989 F -3.300218 5.001206 -1.687183 O 0.470045 -0.343417 -0.780670 F -3.825116 -4.972692 -0.770851 F -1.411417 -4.935973 0.512960 F 1.194760 1.205840 5.236784 F -0.844267 -0.590775 4.970784 N 0.381061 -0.967239 -1.953842 C -1.028319 2.165580 -1.683055 C -1.512235 1.365282 -0.654462 C -0.341595 0.299387 1.450445 C -1.772835 -1.362044 -0.254044 C -2.728425 3.838165 -1.354017 C 3.258887 -0.873558 -1.508143 C -3.697689 -2.632694 -1.089747 C -2.993306 -1.441638 -0.912375 C -1.615242 3.379396 -2.043434 C -2.624320 1.875547 0.009161 C 4.527008 -1.455329 -2.170687 H 4.544860 -1.197223 -3.245192 H 4.525512 -2.558341 -2.094219 C 0.666256 1.241253 1.651517 B -0.823501 -0.025475 -0.099457 C -1.280322 -2.585026 0.200044 C -3.244631 3.074618 -0.312891 C -0.836772 -0.273476 2.617018 C 1.204329 1.550832 2.895669 C -0.334726 0.008228 3.885984 C 0.699834 0.922906 4.027405 C -3.167185 -3.819465 -0.607885 C -1.939539 -3.796361 0.045287 C 3.251150 -1.269163 -0.018742 H 3.238847 -2.370310 0.070800 H 2.338517 -0.889588 0.463472 C 3.275559 0.657391 -1.653341 H 2.362367 1.081807 -1.213688 H 3.290811 0.926634 -2.724738 C 4.524023 1.220872 -0.951588 H 4.520618 2.320047 -1.049601 C 4.500800 -0.695218 0.670160 H 4.477927 -0.974725 1.737667 C 5.777411 -0.886075 -1.477190 H 6.673879 -1.308327 -1.962870 C 5.762012 -1.270749 0.009979 H 6.667540 -0.880236 0.509431 H 5.778693 -2.370656 0.118022 C 4.500226 0.835326 0.535822 H 5.381420 1.260575 1.050485 H 3.604481 1.259194 1.020117 C 5.786313 0.644703 -1.610539 H 6.691787 1.058683 -1.130199 H 5.822632 0.932503 -2.677105 cis-BCF-O-N=N-O-BCF Energy= -4671.64304936 F -1.470100 1.076666 2.231124 F -1.890919 0.395592 4.770081 F -3.753938 -1.499066 5.405757 F -5.171534 -2.716085 3.413404 F -4.744972 -2.091536 0.868572 F -2.151917 -2.902812 -0.135591 F -2.767467 -4.698238 -2.016103 F -4.141369 -3.938205 -4.252489 F -4.868951 -1.323760 -4.563129 F -4.245369 0.487125 -2.725732 F -5.443235 0.626991 0.034058 F -6.551773 3.070637 -0.033355 F -4.982808 5.277457 -0.424084 F -2.290116 4.975853 -0.742564 F -1.169305 2.577171 -0.673680 O -1.180640 -0.104476 -0.171856 N -0.619249 -0.000286 -1.384827 C -3.032444 -0.518041 1.401038 C -2.361130 0.094673 2.459460 C -2.573772 -0.224684 3.797467 C -3.525150 -1.181667 4.125671 C -4.241286 -1.798668 3.109607 C -3.989922 -1.451356 1.784492 C -3.193285 -1.118837 -1.306972 C -2.832191 -2.462167 -1.213194 C -3.135794 -3.418878 -2.172836 C -3.834523 -3.036439 -3.312156 C -4.206951 -1.709171 -3.462100 C -3.875933 -0.786436 -2.470257 C -3.257150 1.466908 -0.310627 C -4.622315 1.685343 -0.149255 C -5.226353 2.934367 -0.186644 C -4.432041 4.057666 -0.386265 C -3.063862 3.897908 -0.550605 C -2.503796 2.620150 -0.505378 B -2.661323 -0.069115 -0.149050 F 1.524809 -1.458422 2.030180 F 1.976960 -1.178670 4.635641 F 3.801812 0.642231 5.540815 F 5.151724 2.200869 3.749709 F 4.697203 1.977499 1.144145 F 2.114956 2.857669 0.317694 F 2.605234 4.931610 -1.297481 F 3.877905 4.548845 -3.684889 F 4.636668 2.029353 -4.419120 F 4.140262 -0.050836 -2.844635 F 5.474776 -0.506898 -0.162406 F 6.684795 -2.860591 -0.598138 F 5.200056 -5.072685 -1.221024 F 2.484186 -4.865359 -1.393394 F 1.264786 -2.555411 -0.963576 O 1.179743 0.075277 -0.167658 N 0.614324 0.086504 -1.383176 C 3.036005 0.290438 1.440562 C 2.398901 -0.502063 2.396460 C 2.627233 -0.393236 3.765357 C 3.559306 0.525663 4.229605 C 4.240966 1.316889 3.315690 C 3.975601 1.177748 1.955609 C 3.137280 1.300108 -1.152668 C 2.754142 2.603432 -0.841725 C 2.991146 3.700169 -1.660190 C 3.637173 3.509564 -2.876346 C 4.026297 2.229517 -3.241610 C 3.763185 1.161508 -2.384828 C 3.314101 -1.397629 -0.544242 C 4.693307 -1.568878 -0.460776 C 5.349488 -2.771088 -0.685531 C 4.598089 -3.896861 -1.002726 C 3.218550 -3.784488 -1.093306 C 2.605716 -2.552501 -0.858612 B 2.661102 0.073782 -0.156753 (AdSNO-BCF)2 dimer, -2 charge Energy= -6247.21217623 S 0.379225 -0.165541 -2.058023 F 5.458243 1.775274 0.942022 F 3.070642 1.219568 3.459618 F 2.450700 2.383740 -1.939372 F 0.925587 3.141779 1.444195 F 6.247884 4.216764 1.644031 F 5.278715 -0.947150 -0.070283 F 3.438569 -0.647285 5.278180 F 3.677761 2.096642 -4.273115 F 1.743883 5.547459 2.109677 F 2.924349 -2.150427 0.101621 F 4.401091 6.152874 2.237073 O 1.332306 0.898519 0.094637 F 3.483552 -3.292844 4.590064 F 3.202480 -3.991872 1.957775 F 5.743145 0.323742 -4.548538 F 6.512846 -1.182361 -2.400183 N 0.637463 -0.247978 -0.315895 C 2.252658 3.339383 1.398032 C 3.147583 2.332232 1.035695 C 3.694559 0.634054 -0.903167 C 3.022800 -0.335976 1.639380 C 4.004419 4.930266 1.860155 C 0.880334 -1.816535 -2.683348 C 3.345364 -1.005637 3.988738 C 3.152905 -0.046596 2.996858 C 2.654904 4.617656 1.784927 C 4.487350 2.691368 1.165698 C 0.184326 -1.932495 -4.054872 H 0.514729 -1.112438 -4.719986 H -0.904132 -1.832163 -3.931400 C 3.397288 1.429396 -2.009719 B 2.753525 0.817036 0.468621 C 3.052737 -1.698996 1.362870 C 4.935863 3.949188 1.552477 C 4.796475 -0.195201 -1.083480 C 4.052563 1.335256 -3.233368 C 5.484752 -0.325877 -2.286067 C 5.103854 0.441204 -3.377302 C 3.372709 -2.348804 3.646654 C 3.225275 -2.696932 2.313724 C 0.401603 -2.951163 -1.770407 H -0.683272 -2.864905 -1.602442 H 0.889699 -2.854709 -0.791674 C 2.393382 -1.932829 -2.917121 H 2.923913 -1.809559 -1.967239 H 2.717773 -1.120868 -3.591070 C 2.732064 -3.296863 -3.539933 H 3.825682 -3.365848 -3.676515 C 0.733259 -4.307883 -2.409525 H 0.383343 -5.112494 -1.739551 C 0.510988 -3.293338 -4.693701 H -0.006748 -3.361546 -5.666117 C 0.023176 -4.418822 -3.767657 H 0.228930 -5.402321 -4.228972 H -1.070631 -4.347763 -3.629597 C 2.253316 -4.419552 -2.605639 H 2.511202 -5.405753 -3.034435 H 2.762818 -4.340836 -1.628854 C 2.027864 -3.420754 -4.898755 H 2.265737 -4.392819 -5.368986 H 2.385820 -2.630246 -5.583544 S -0.382105 -0.207868 2.056461 F -5.285053 -0.934994 0.055712 F -5.457766 1.819070 -0.892312 F -2.931877 -2.142953 -0.141032 F -2.448358 2.354194 1.985179 F -6.514191 -1.216059 2.383812 F -3.075146 1.290431 -3.434539 F -6.229967 4.277795 -1.551715 F -3.212512 -3.948273 -2.031836 F -3.671501 2.022063 4.315345 F -0.916080 3.152186 -1.401882 F -5.737995 0.245978 4.559786 O -1.335271 0.901473 -0.074609 F -4.370078 6.206941 -2.125399 F -1.717435 5.576935 -2.024833 F -3.492234 -3.199175 -4.650131 F -3.443434 -0.541133 -5.288076 N -0.641768 -0.253801 0.312737 C -3.395998 1.399493 2.038561 C -3.696595 0.626018 0.917400 C -3.028733 -0.299105 -1.643661 C -3.142794 2.357861 -0.991497 C -5.101087 0.386218 3.389726 C -0.886208 -1.870082 2.647685 C -4.919819 3.997549 -1.472374 C -4.480110 2.729987 -1.107814 C -4.049114 1.281896 3.261390 C -4.799360 -0.204984 1.083275 C -0.189769 -2.016376 4.016090 H -0.518095 -1.209785 4.698437 H 0.898815 -1.915961 3.894220 C -3.060021 -1.667217 -1.393322 B -2.756469 0.831413 -0.451360 C -2.240899 3.362255 -1.344407 C -5.485217 -0.358817 2.284428 C -3.158922 0.015962 -2.995508 C -3.233628 -2.646741 -2.362985 C -3.351590 -0.923941 -4.005574 C -3.380553 -2.273287 -3.689065 C -3.981644 4.975116 -1.770441 C -2.634253 4.649843 -1.708709 C -0.410332 -2.986319 1.710916 H 0.674724 -2.899002 1.544621 H -0.898268 -2.868039 0.734531 C -2.399267 -1.987205 2.880388 H -2.930709 -1.841008 1.934243 H -2.720159 -1.189456 3.572721 C -2.740932 -3.363509 3.473822 H -3.834625 -3.432858 3.609511 C -0.744945 -4.355340 2.321460 H -0.397260 -5.146520 1.634552 C -0.519256 -3.389584 4.626287 H -0.001206 -3.479393 5.596789 C -0.034352 -4.496364 3.676514 H -0.241738 -5.488918 4.117241 H 1.059511 -4.424511 3.539252 C -2.265206 -4.467275 2.515716 H -2.525477 -5.461698 2.923576 H -2.774679 -4.366464 1.540950 C -2.036306 -3.517932 4.829348 H -2.276082 -4.499261 5.278874 H -2.392098 -2.741416 5.531054 trans-BCF2N2O2 Energy= -4671.64494249 F -3.385054 -2.409525 -1.718658 F -5.160572 -2.488125 -3.707024 F -6.783741 -0.345271 -4.196699 F -6.566743 1.890725 -2.644802 F -4.790890 2.012096 -0.679327 F -2.016833 2.059735 -1.455323 F -1.278634 4.465577 -0.583292 F -1.197869 4.999459 2.104489 F -1.892543 3.045965 3.879839 F -2.668000 0.653488 3.034133 F -5.216399 0.217627 1.615804 F -6.449575 -1.469455 3.299633 F -5.387361 -3.944218 3.783474 F -3.076237 -4.684086 2.537715 F -1.847269 -3.043489 0.860237 O -1.569226 -0.710137 -0.551836 N -0.530757 -0.688817 0.308549 C -3.940302 -0.173151 -1.128851 C -4.115025 -1.298686 -1.933690 C -5.045016 -1.377139 -2.966264 C -5.877344 -0.293217 -3.213845 C -5.760951 0.842101 -2.424151 C -4.812636 0.876089 -1.404278 C -2.449425 1.246545 0.733827 C -2.028658 2.263099 -0.121529 C -1.625486 3.521576 0.303564 C -1.580469 3.796660 1.665042 C -1.947509 2.804321 2.561865 C -2.364318 1.562536 2.083895 C -3.455176 -1.302078 1.176428 C -4.647616 -0.991179 1.823647 C -5.308969 -1.840607 2.699693 C -4.772087 -3.098723 2.947330 C -3.593290 -3.467076 2.315577 C -2.965649 -2.576857 1.442564 B -2.823776 -0.228373 0.088632 F 3.384776 -2.410482 1.717126 F 5.160545 -2.490731 3.705185 F 6.784162 -0.348489 4.196076 F 6.567343 1.888585 2.645697 F 4.791276 2.011541 0.680502 F 2.017571 2.059310 1.456744 F 1.279330 4.465649 0.586179 F 1.197783 5.000910 -2.101314 F 1.891485 3.048197 -3.877880 F 2.666875 0.655161 -3.033639 F 5.215725 0.219291 -1.616435 F 6.448885 -1.466701 -3.301385 F 5.387325 -3.941619 -3.785869 F 3.076860 -4.682751 -2.539635 F 1.847846 -3.043188 -0.861167 O 1.569198 -0.710319 0.551506 N 0.530745 -0.688647 -0.308902 C 3.940333 -0.173820 1.128732 C 4.114964 -1.299917 1.932806 C 5.045079 -1.379222 2.965199 C 5.877634 -0.295612 3.213386 C 5.761348 0.840243 2.424449 C 4.812899 0.875075 1.404726 C 2.449346 1.247169 -0.732957 C 2.029012 2.263348 0.123051 C 1.625823 3.522079 -0.301273 C 1.580381 3.797844 -1.662596 C 1.946931 2.805892 -2.560047 C 2.363744 1.563815 -2.082846 C 3.455094 -1.301138 -1.177191 C 4.647241 -0.989596 -1.824638 C 5.308592 -1.838463 -2.701227 C 4.772037 -3.096654 -2.949198 C 3.593564 -3.465645 -2.317212 C 2.965902 -2.575977 -1.443654 B 2.823718 -0.228145 -0.088700 syn-MesCH2SNO-BCF, O-coord, anion Energy= -3122.34140192 S -2.428635 -1.567155 -1.215162 F 3.400449 1.476621 -0.092960 F 3.719584 3.988931 -0.975551 F 1.620641 5.319382 -2.119388 F -0.796122 4.069269 -2.355416 F -1.135892 1.591525 -1.494848 F 1.325251 -2.783073 0.914154 F 2.712581 -4.788280 -0.185941 F 4.114721 -4.388328 -2.497021 F 4.081560 -1.928867 -3.685096 F 2.694202 0.071028 -2.627856 F -0.742547 1.358020 1.710839 F -0.436456 1.811872 4.319458 F 1.797125 0.933018 5.624790 F 3.715770 -0.431717 4.242514 F 3.429248 -0.923493 1.649733 O -0.391209 -0.632390 -0.097652 N -0.764627 -1.205448 -1.242672 C 1.125649 1.397755 -0.743937 C 2.330204 2.089858 -0.644026 C 2.528390 3.387233 -1.095881 C 1.463880 4.066056 -1.678590 C 0.239475 3.425486 -1.798892 C 0.093294 2.118518 -1.332673 C 1.969512 -1.239266 -0.769125 C 2.005767 -2.520030 -0.221186 C 2.712226 -3.581780 -0.769378 C 3.425698 -3.382735 -1.946276 C 3.410697 -2.130722 -2.542328 C 2.682980 -1.097340 -1.952684 C 1.294952 0.136889 1.547518 C 0.361854 0.853426 2.296360 C 0.500406 1.121731 3.654840 C 1.637897 0.683431 4.320671 C 2.608800 -0.012975 3.614158 C 2.424799 -0.260910 2.255870 C -3.133059 -0.454980 0.063044 H -2.757852 -0.770969 1.044545 H -2.732783 0.546334 -0.137761 C -4.636747 -0.507550 -0.019799 C -5.327716 0.374687 -0.876046 C -6.722114 0.304501 -0.944401 H -7.254265 0.991985 -1.611176 C -7.454045 -0.618456 -0.192848 C -6.749432 -1.491076 0.639590 H -7.302518 -2.229634 1.230321 C -5.355043 -1.454081 0.738214 C -4.587948 1.390942 -1.712004 H -3.822510 0.913627 -2.347855 H -4.063596 2.131587 -1.082635 H -5.282581 1.940164 -2.367264 C -8.960453 -0.652390 -0.258684 H -9.350771 -1.660360 -0.040919 H -9.326988 -0.346729 -1.252759 H -9.401583 0.039585 0.482042 C -4.646408 -2.417848 1.660347 H -5.353683 -3.149406 2.082299 H -4.169442 -1.889462 2.505472 H -3.852086 -2.977312 1.136257 B 1.009750 -0.104214 -0.063173 (MesCH2SNO-BCF)2, -2 charge Energy= -6244.74659712 S -0.389693 -2.032199 -0.126378 F 5.525990 -0.955673 1.423881 F 6.765502 -0.536594 3.752785 F 5.400123 0.545651 5.866489 F 2.769837 1.201010 5.568795 F 1.523565 0.827142 3.272457 F 2.768194 -1.052899 -2.224863 F 3.725753 0.545909 -4.091829 F 4.819883 2.963974 -3.437221 F 4.742506 3.802017 -0.833345 F 3.798827 2.230646 1.064635 F 1.561331 -2.571646 2.445021 F 1.616039 -5.210257 2.129016 F 3.240828 -6.349361 0.253048 F 4.838919 -4.753922 -1.289267 F 4.772634 -2.115533 -1.027529 O 1.295436 -0.335529 0.944711 N 0.487416 -0.508899 -0.186967 C 3.441733 -0.155272 2.229122 C 4.787680 -0.443724 2.434947 C 5.465867 -0.226838 3.629038 C 4.778193 0.324607 4.700977 C 3.438106 0.650718 4.544159 C 2.801683 0.420696 3.324834 C 3.327337 0.430384 -0.439260 C 3.287770 0.117275 -1.794847 C 3.766679 0.940362 -2.808807 C 4.299092 2.178701 -2.487506 C 4.285732 2.583791 -1.162281 C 3.803248 1.716957 -0.185709 C 3.039723 -2.181098 0.612496 C 2.333537 -3.047523 1.450737 C 2.374489 -4.433700 1.341032 C 3.203844 -5.017551 0.392780 C 3.998627 -4.202481 -0.400359 C 3.918417 -2.818697 -0.257490 C 0.474474 -2.950400 -1.446639 H 1.045889 -2.203415 -2.004945 H 1.193803 -3.646304 -0.994735 C -0.519989 -3.674020 -2.310369 C -0.952662 -4.967384 -1.964174 C -1.902733 -5.604269 -2.768656 H -2.241982 -6.609568 -2.494678 C -2.436589 -4.991214 -3.904530 C -1.995844 -3.704455 -4.225421 H -2.418046 -3.197129 -5.099431 C -1.056708 -3.030790 -3.441504 C -0.414801 -5.665547 -0.736376 H -0.547260 -5.053419 0.172930 H 0.665421 -5.880663 -0.824957 H -0.930947 -6.624538 -0.570766 C -3.499394 -5.677389 -4.724307 H -3.528968 -5.286878 -5.755097 H -4.496167 -5.509491 -4.278695 H -3.333950 -6.767016 -4.770718 C -0.643992 -1.623675 -3.792071 H -1.236658 -1.233581 -4.633488 H 0.423199 -1.565625 -4.071955 H -0.785270 -0.946421 -2.931447 B 2.744667 -0.544511 0.776938 S 0.387754 2.035132 -0.131828 F -5.527252 0.959984 1.421592 F -6.768962 0.538418 3.748769 F -5.404441 -0.542192 5.863902 F -2.772958 -1.193421 5.569378 F -1.524330 -0.817701 3.274771 F -2.781432 1.059194 -2.228217 F -3.742311 -0.544010 -4.089542 F -4.816581 -2.968773 -3.430308 F -4.715571 -3.808963 -0.826941 F -3.769437 -2.232255 1.065386 F -1.561556 2.583188 2.438792 F -1.616764 5.220876 2.113977 F -3.247022 6.353899 0.238892 F -4.848480 4.753020 -1.294445 F -4.781021 2.115742 -1.024310 O -1.296258 0.342775 0.945508 N -0.489709 0.512327 -0.187659 C -3.443039 0.161386 2.228634 C -4.789497 0.448244 2.433127 C -5.468774 0.230321 3.626481 C -4.781602 -0.320279 4.699078 C -3.440798 -0.644363 4.543805 C -2.803250 -0.413452 3.325286 C -3.324694 -0.426530 -0.439230 C -3.293814 -0.113048 -1.794800 C -3.773395 -0.938939 -2.806301 C -4.296094 -2.180694 -2.482696 C -4.271130 -2.586880 -1.157993 C -3.788312 -1.717316 -0.184148 C -3.042319 2.186617 0.609553 C -2.335173 3.055813 1.444034 C -2.376762 4.441688 1.330058 C -3.208624 5.022478 0.382074 C -4.005179 4.204673 -0.406454 C -3.924057 2.821377 -0.259568 C -0.478953 2.951875 -1.451548 H -1.054804 2.204792 -2.005130 H -1.194199 3.651808 -0.999350 C 0.516656 3.668357 -2.319732 C 0.959152 4.959697 -1.976016 C 1.917431 5.585293 -2.778615 H 2.266638 6.587527 -2.505670 C 2.449350 4.964036 -3.911550 C 1.996165 3.682304 -4.232037 H 2.416429 3.169271 -5.103577 C 1.048604 3.018802 -3.448635 C 0.423331 5.665529 -0.751708 H 0.550854 5.056531 0.160414 H -0.655658 5.885794 -0.843134 H 0.944279 6.622461 -0.589316 C 3.519745 5.642291 -4.727959 H 3.650477 5.152791 -5.707129 H 4.490614 5.599273 -4.202653 H 3.282868 6.706294 -4.900835 C 0.625922 1.613866 -3.796247 H 1.208569 1.221135 -4.643402 H -0.444160 1.560603 -4.065576 H 0.772316 0.935683 -2.937121 B -2.745150 0.550573 0.776701 MesCH2-S-S-CH2Mes Energy= -1573.12481406 S -0.089008 -1.711904 1.008504 C -0.513739 -0.629792 -0.427790 H 0.187102 0.216591 -0.439043 H -0.351432 -1.223446 -1.338582 C -1.945912 -0.187153 -0.281055 C -2.253094 0.998417 0.416647 C -3.590960 1.382098 0.551638 H -3.824171 2.307487 1.089524 C -4.635063 0.620067 0.022957 C -4.309195 -0.555709 -0.658636 H -5.113018 -1.168131 -1.081593 C -2.986075 -0.976122 -0.815586 C -1.166513 1.867994 1.001408 H -0.546714 2.324341 0.209209 H -0.481896 1.293774 1.648960 H -1.597603 2.684402 1.602360 C -6.072974 1.033083 0.211371 H -6.696244 0.722667 -0.643623 H -6.166454 2.125115 0.330201 H -6.499315 0.564041 1.116961 C -2.692690 -2.253735 -1.564012 H -3.624640 -2.782853 -1.818465 H -2.064026 -2.938578 -0.968476 H -2.155046 -2.053359 -2.508470 S 1.597239 -2.728422 0.382462 C 3.019701 -1.609300 0.757504 H 3.200207 -1.642354 1.839635 H 3.860951 -2.131775 0.271317 C 2.855220 -0.203789 0.245658 C 2.518528 0.837580 1.135126 C 2.297865 2.120238 0.625077 H 2.028890 2.924608 1.318239 C 2.391807 2.403749 -0.738699 C 2.756476 1.364846 -1.597980 H 2.857659 1.568157 -2.669512 C 2.996297 0.069894 -1.130880 C 2.396193 0.612098 2.624202 H 3.358219 0.298576 3.067901 H 1.651531 -0.166734 2.858644 H 2.084431 1.538566 3.132045 C 2.081680 3.782679 -1.262848 H 2.529218 3.948050 -2.256440 H 2.452962 4.565333 -0.580291 H 0.989863 3.925642 -1.361933 C 3.397337 -1.006577 -2.109121 H 3.469582 -0.601785 -3.130934 H 2.668729 -1.835495 -2.120947 H 4.380190 -1.441021 -1.852035 #############################################################################################################################