%nprocshared=24 %mem=123gb %chk=I2'_Et3NHBF4_Cis_1.chk #p opt=maxcyc=500 freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc) Title Card Required 0 1 C -0.00230000 0.00000000 -0.00690000 C 0.00000000 0.00000000 2.20212600 N 1.25509300 0.00000000 0.51677500 N 1.24952000 -0.01541800 1.88063800 N -0.81384100 -0.00281900 1.09605500 C -0.65365400 -0.07274600 3.54193300 H 0.05883600 -0.44649600 4.28579100 H -1.00058400 0.92745500 3.86133200 O -1.71176600 -0.98800800 3.42589600 C -2.75901600 -0.56671800 2.58027000 C -2.26939000 0.10103500 1.23859700 H -3.30275400 -1.48650500 2.33974700 H -2.71583100 -0.39970600 0.37629800 C -2.72572500 1.54055100 1.33259700 C -3.69008400 0.47143600 3.25120300 C -3.52852800 1.74005200 2.45594600 C -4.06916700 3.00119000 2.70992800 C -2.43895100 2.58150800 0.44982400 C -2.98405600 3.83939800 0.70550600 C -3.79324600 4.04604800 1.82766600 H -2.77994300 4.65540400 0.01116600 H -4.21278400 5.03585300 2.01603700 H -1.80255700 2.43154600 -0.42412200 H -4.69767600 3.16813900 3.58684900 C 2.49946000 0.07322500 -0.18292400 C 3.23328600 -1.10419700 -0.35886700 C 2.91517400 1.31837500 -0.67582600 C 4.41993500 -1.01834600 -1.09233500 C 4.10275100 1.34953000 -1.40643700 C 4.86093000 0.19369900 -1.63205700 H 5.01110400 -1.92378200 -1.24776600 H 4.44607300 2.30384300 -1.81336900 H -3.41511200 0.59122500 4.31046400 H -4.73282600 0.12167100 3.23268200 C 2.07946300 2.54924700 -0.46433500 H 1.18207400 2.53162200 -1.10555500 H 1.74275100 2.62724800 0.58016300 H 2.65278400 3.45157500 -0.71058000 C 2.74440800 -2.40420400 0.21730300 H 2.65784600 -2.33924700 1.31209700 H 1.74742300 -2.66266900 -0.17177100 H 3.43035400 -3.22345400 -0.03017800 C 6.11818300 0.26592000 -2.45490300 H 5.87568900 0.47352700 -3.50841500 H 6.77215000 1.07786300 -2.10637600 H 6.68090200 -0.67542200 -2.41409400 C -0.42232300 0.04117800 -1.36266400 C 0.42050600 -0.00595700 -2.46053100 O -1.78001900 0.14489600 -1.53876300 C 0.00452800 0.15334100 -3.79833700 C 1.02074500 0.32710900 -4.85573300 C 2.20588800 -0.42987500 -4.87820200 C 0.79477800 1.22292000 -5.91757800 C 3.12298400 -0.30457200 -5.91969800 H 2.40141800 -1.14983900 -4.07781800 C 1.70890700 1.34080900 -6.96365600 H -0.10564400 1.84130200 -5.89482000 C 2.87722800 0.57747600 -6.97348800 H 4.03176600 -0.91004800 -5.91407600 H 1.50960400 2.04252600 -7.77614800 H 3.59092600 0.66982900 -7.79355500 H 1.48244700 -0.18094400 -2.27437500 H -0.90561500 0.74976800 -3.94277000 H -0.67731300 -1.25358900 -4.21931100 N -1.22336300 -2.18844000 -4.51046200 C -0.35054900 -3.02091000 -5.37816600 H -0.80121800 -4.02432100 -5.44353800 H 0.60831100 -3.11810100 -4.85651500 C -2.45886100 -1.77047500 -5.21846100 H -2.13963400 -1.11267300 -6.03622900 H -2.91290800 -2.66968600 -5.66777700 C -1.52122400 -2.84747300 -3.21348500 H -1.95573600 -2.06799600 -2.57442600 H -2.28381100 -3.62361800 -3.38563200 C -0.11515700 -2.45147200 -6.76465600 H 0.66881800 -3.04604100 -7.25127000 H -1.00982900 -2.50064200 -7.39924500 H 0.23646600 -1.40914400 -6.72125600 C -3.46381900 -1.03677700 -4.34866700 H -3.01672300 -0.17291600 -3.83984400 H -4.26672100 -0.66025200 -4.99941600 H -3.92648900 -1.68831200 -3.59567700 C -0.29822200 -3.43830500 -2.53299900 H 0.06081600 -4.35259800 -3.02391100 H 0.52897500 -2.71440800 -2.49129200 H -0.56660900 -3.69929000 -1.49921900 H -1.99314800 0.90772500 -2.11027200 B -1.81474300 3.17439300 -3.14612300 F -0.75558200 2.81105500 -2.29209400 F -1.34375400 3.38217100 -4.43258100 F -2.46380800 4.28894400 -2.64579000 F -2.71984800 2.06812200 -3.16182100 1 3 1.5 5 1.5 47 1.5 2 4 2.0 5 1.5 6 1.0 3 4 1.0 25 1.0 4 5 11 1.0 6 7 1.0 8 1.0 9 1.0 7 8 9 10 1.0 10 11 1.0 12 1.0 15 1.0 11 13 1.0 14 1.0 12 13 14 16 1.5 18 1.5 15 16 1.0 33 1.0 34 1.0 16 17 1.5 17 20 1.5 24 1.0 18 19 1.5 23 1.0 19 20 1.5 21 1.0 20 22 1.0 21 22 23 24 25 26 1.5 27 1.5 26 28 1.5 39 1.0 27 29 1.5 35 1.0 28 30 1.5 31 1.0 29 30 1.5 32 1.0 30 43 1.0 31 32 33 34 35 36 1.0 37 1.0 38 1.0 36 37 38 39 40 1.0 41 1.0 42 1.0 40 41 42 43 44 1.0 45 1.0 46 1.0 44 45 46 47 48 2.0 49 1.0 48 50 1.5 62 1.0 49 87 1.0 50 51 1.0 63 1.0 51 52 1.5 53 1.5 52 54 1.5 55 1.0 53 56 1.5 57 1.0 54 58 1.5 59 1.0 55 56 58 1.5 60 1.0 57 58 61 1.0 59 60 61 62 63 64 65 66 1.0 69 1.0 72 1.0 66 67 1.0 68 1.0 75 1.0 67 68 69 70 1.0 71 1.0 79 1.0 70 71 72 73 1.0 74 1.0 83 1.0 73 74 75 76 1.0 77 1.0 78 1.0 76 77 78 79 80 1.0 81 1.0 82 1.0 80 81 82 83 84 1.0 85 1.0 86 1.0 84 85 86 87 88 89 1.0 90 1.0 91 1.0 92 1.0 89 90 91 92 alpha=1.2