# #Single point # ! b3lyp d3bj def2-tzvppd def2/J verytightscf defgrid3 %pal nprocs 6 end %maxcore 8000 %cpcm epsilon 3.90 refrac 1.491 # Average from doi.org/10.1016/j.optmat.2006.07.010 rsolv 1.3 end * xyz 0 1 C -0.77334041921581 -2.31453088100997 1.91580014224916 H -0.53726626066213 -2.19245426598345 2.98918892757701 H -1.62538111301898 -1.64978531848449 1.69358145183622 C 0.71545165878763 -0.04857620896791 1.26211780961673 C 1.95401727764795 0.83404819418634 0.67996079345646 C 2.15722739773141 1.24071176869396 -0.66838449898926 C 2.76278851411972 1.63607269774874 1.55097173302997 C 3.02692249011379 2.28008211399127 -1.08051031639903 H 1.59318726994450 0.75582009892826 -1.46970740687312 C 3.63502799864514 2.69863564589565 1.14901124644835 H 2.70881689228244 1.45812206489555 2.63078409031872 C 3.84886354087103 3.10053784827193 -0.21300101974549 H 3.03169287999591 2.46423662830029 -2.15369355753958 H 4.17104490643954 3.21389126322183 1.95203294660777 O 0.40303173411726 -1.84162472287855 1.13270241023787 C -0.57969171452571 0.49652677045741 0.76825154880252 C -1.03789284461356 0.23890796799683 -0.53528521186377 C -1.39755220091566 1.27605399328743 1.59802716242640 C -2.24559989416552 0.74740778566180 -0.99752287856477 H -0.44852581968047 -0.40773824911643 -1.18875036246703 C -2.60746904237593 1.80530356147935 1.15022989906264 H -1.07974064190822 1.48022693223301 2.62469472818406 C -3.06497606254908 1.56188457135693 -0.16905139432209 H -2.55959779317207 0.50524130559299 -2.01202338648111 H -3.20100905036949 2.40537769540392 1.83866930810985 C 4.93820041480126 3.93394218913491 -2.22757065897628 H 4.09317102776890 4.35058505566948 -2.81115332330004 H 5.84627564301832 4.46653749007556 -2.54255788994551 H 5.06217231085843 2.88021884372542 -2.52133855281591 C 5.55418050879817 5.42350071633282 -0.37869906339307 H 6.61238567846067 5.25463791987829 -0.61210561204037 H 5.13246717374250 6.23922318114696 -0.98133280255140 H 5.42000585780754 5.62737055761916 0.69185999999484 C -4.72809585438198 1.75041847314391 -1.95667277564553 H -4.89642714664609 0.66408436800448 -2.08386762515597 H -5.67934410543197 2.26474852458556 -2.14229249483793 H -4.01431587443230 2.06807715447098 -2.73775744824468 C -5.09594483090848 2.85713381532733 0.26208784608463 H -5.98071973205448 3.20460216777814 -0.28576429388040 H -5.44148394122022 2.26854577207287 1.13340129269589 H -4.56885244210164 3.74632815312561 0.65206280041259 N -4.25534372392520 2.08242641036889 -0.62777633299945 N 4.76963802014444 4.07525655117204 -0.78186863697024 H 0.79403611268849 0.00931994410567 2.35316672704200 C -1.50828004914792 -3.82444694557014 1.89888353736467 C -2.79228263625443 -4.04051391578049 1.31949675710126 C -1.14186472562339 -4.93229077611080 2.71710728417897 C -3.61197888222849 -5.19127643938485 1.55101416102454 H -3.21573483379306 -3.26775705267643 0.66819093877279 C -1.96275918857251 -6.08315077907920 2.94691562720162 H -0.18032785924639 -4.91362310059785 3.24180759105153 C -3.26188594379312 -6.28693619247476 2.39314415647804 H -4.58193152011657 -5.19930888416713 1.04113662584751 H -1.54356193500558 -6.84433304444643 3.61450659528962 C -4.24830077326417 -7.61057746647499 2.70511379593378 H -4.89442271546988 -7.37513899776281 3.56314741635124 H -4.86315150767502 -7.80946155370719 1.81736995183474 H -3.61491645770349 -8.47624907020969 2.93954227292998 *