%chk=LO-int3a-trans-cis-solv.chk %nprocshared=8 %mem=22GB #p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm LO-int3a-trans-cis-solv -1 1 Al -5.04513100 7.75398400 -0.63003600 N -6.68371100 9.10541600 -0.75660700 O -4.19376200 8.91994900 0.46360300 O -5.97053800 6.48822200 0.26253900 O -3.00889800 6.94880900 -0.63330200 O -5.05442000 7.47750600 -2.41386900 C -4.52694000 10.07066100 1.05915300 C -3.88394900 10.42551600 2.26990200 C -4.23469300 11.63283800 2.88043400 C -5.19065400 12.50807800 2.33603600 C -5.82128500 12.12728200 1.14759600 C -5.50057500 10.92492200 0.50400000 H -3.73501700 11.90708200 3.81072300 H -6.57758800 12.77712000 0.70493700 C -5.46282500 8.29480600 -3.39858000 C -6.64384000 9.05514000 -3.25229000 C -7.03838200 9.94686600 -4.25755700 C -6.29401000 10.08986500 -5.43245000 C -5.14280900 9.29680000 -5.57677900 C -4.71280300 8.39459800 -4.59770600 C -7.55823800 8.88568700 0.44300500 H -7.94607800 10.53592200 -4.11570300 H -4.54982100 9.38780500 -6.48832600 C -7.30137600 6.37148200 0.43669500 C -8.14593900 7.50370200 0.50289900 C -9.52872900 7.33830000 0.66481000 C -10.10813600 6.07363500 0.78855700 C -9.25216500 4.96154300 0.73418200 C -7.87080600 5.07841300 0.55868400 C -6.17513500 10.51968600 -0.77512000 H -10.16028600 8.22726100 0.70062100 H -9.67783400 3.96056700 0.82244600 C -7.46521600 8.85042400 -2.01317700 H -7.81561700 7.81368900 -1.95021200 H -8.35062400 9.50583900 -2.01535100 H -7.01856100 11.19357200 -0.99114900 H -6.93326800 9.07807300 1.32239100 H -8.35915400 9.64144700 0.43807000 H -5.48735300 10.58014100 -1.62834200 C -2.12920400 7.99266200 -0.78347300 O -1.19380100 8.26272700 -0.07303300 Al 1.06701000 3.80846300 0.40985900 N 3.11903400 3.27675600 1.09357200 O 1.03270100 4.96850800 1.85252300 O 1.87249000 4.47128400 -1.12423800 O -0.65302700 4.10273800 -0.12830100 O 0.69555200 2.01994600 0.61378400 C 1.82975000 5.27480300 2.87289000 C 1.67322900 6.52318000 3.53879200 C 2.51471500 6.83786800 4.60913200 C 3.52731800 5.97538500 5.05914200 C 3.68980100 4.76664400 4.37566800 C 2.86354800 4.40720500 3.30447500 H 2.38223600 7.80269200 5.10368500 H 4.48600600 4.08146600 4.67369300 C 1.33945600 0.90080300 0.90757500 C 2.75011200 0.80601900 0.88082200 C 3.37883600 -0.39585900 1.23093600 C 2.64738100 -1.53313400 1.58823900 C 1.24477500 -1.42735600 1.60110000 C 0.58023400 -0.24441700 1.27547000 C 4.07616000 4.36333500 0.73300500 H 4.46994100 -0.43962600 1.21848400 H 0.64974200 -2.29893500 1.88286300 C 3.11289500 4.62467300 -1.58382600 C 4.25182000 4.54652500 -0.74659500 C 5.53658000 4.68290600 -1.28790100 C 5.74472400 4.92219400 -2.64907100 C 4.60782600 5.00505500 -3.46975200 C 3.31086800 4.85840300 -2.97365700 C 3.08521100 3.10994400 2.58003300 H 6.39495400 4.60357700 -0.61786000 H 4.73715200 5.17931800 -4.54005800 C 3.55334000 2.00013800 0.44953400 H 3.46837900 2.15570100 -0.63315100 H 4.62219500 1.83475300 0.66957500 H 4.03272700 2.65320600 2.91184500 H 3.69304600 5.28401800 1.18598200 H 5.05121200 4.15309800 1.20554200 H 2.28547600 2.39306200 2.79799500 C -2.44943000 5.62136000 0.01696300 C -1.12574600 5.26349900 -0.71961500 C -3.50611100 4.57048800 -0.28309800 H -0.41667500 6.09687000 -0.60229200 C -1.37745400 5.04416600 -2.22803400 H -0.40971000 4.77156600 -2.65303300 H -1.71719000 5.96758300 -2.71444200 C -2.41996900 3.93247100 -2.47642400 H -3.11836300 3.66579900 0.20226800 C -3.73103400 4.29983500 -1.77312600 H -4.43857100 4.84649100 0.21098600 H -2.00734000 3.03563100 -1.98508300 H -4.45554000 3.48020200 -1.88056000 H -4.17411600 5.18381800 -2.24760800 O -2.48972800 8.63283100 -1.91104500 C -1.89026000 9.91334800 -2.29016400 C -0.38439700 9.79652000 -2.69043700 C -2.16350600 10.99107300 -1.23917300 H -2.45757400 10.13043100 -3.19593000 C 0.51899000 10.53245900 -1.71384900 C -1.38517200 12.27372100 -1.58618900 H -1.87626800 10.62776500 -0.24923700 H -3.23812200 11.19300300 -1.20998100 C 0.14478000 12.01001100 -1.48708000 H 1.56102300 10.44171600 -2.03977100 H 0.42409600 9.97016400 -0.77533400 H 0.65069000 12.64177900 -2.22470800 H 0.51660600 12.31131100 -0.49994600 C -6.98690800 3.86226000 0.48426500 H -6.45306500 3.82206200 -0.47286000 H -6.21873500 3.88134300 1.26723200 H -7.57501800 2.94428000 0.59555000 C -11.59735600 5.89778800 0.97862000 H -12.02522500 5.23511200 0.21334600 H -11.82825700 5.45232700 1.95715600 H -12.12145700 6.85924300 0.91969900 C -6.70476500 11.06090400 -6.51614100 H -5.93036700 11.82177600 -6.68939600 H -6.87255600 10.54805200 -7.47388200 H -7.63182300 11.58303800 -6.25046800 C -5.49039000 13.83367900 2.99642300 H -5.53967400 13.73659300 4.08885800 H -4.70985900 14.57570900 2.77041600 H -6.44581300 14.24592000 2.64964100 C -2.85550800 9.49423600 2.85356000 H -3.30607700 8.52654100 3.10893100 H -2.06557500 9.27360100 2.12790900 H -2.40326500 9.91947700 3.75649000 C -3.50060600 7.52643400 -4.80300100 H -2.95390400 7.40855100 -3.86657900 H -3.78591800 6.51421200 -5.12012500 H -2.83545800 7.95184500 -5.56354300 C 0.61315300 7.48632400 3.07447400 H 0.56397100 7.52565000 1.98154700 H -0.38219400 7.17332200 3.41768600 H 0.80033500 8.49499900 3.46355700 C 2.11212500 4.91705900 -3.88063500 H 1.53994700 3.98285200 -3.82354100 H 1.42439300 5.71669800 -3.57959300 H 2.41063400 5.08470400 -4.92258400 C 4.40057600 6.34317100 6.23709600 H 4.72912300 7.39052300 6.18383100 H 3.86830100 6.22056600 7.19321200 H 5.29746200 5.71216500 6.27898800 C -0.92047300 -0.12334000 1.30520200 H -1.23642700 0.63558400 2.03400200 H -1.30218500 0.22073500 0.33528900 H -1.39187800 -1.08043100 1.56084300 C 3.33128000 -2.83606500 1.93625200 H 2.95385800 -3.25270700 2.88124500 H 3.17012400 -3.60083600 1.16081500 H 4.41476800 -2.69864500 2.04154400 C 7.13341800 5.09784100 -3.22049100 H 7.28130600 4.48321900 -4.11980700 H 7.32558000 6.14261300 -3.50928600 H 7.90113700 4.81237600 -2.49050500 Cl -0.26129400 10.77071500 -4.38780900 C -2.30786400 5.87091600 1.50306900 H -1.86767900 4.97544900 1.94875500 H -1.64157200 6.70727400 1.69572900 H -3.29129000 6.06842400 1.94587500 C -2.56702900 3.60978100 -3.94993000 C -3.71734600 3.74119800 -4.63086300 H -3.77465500 3.48318800 -5.68847600 H -4.62826900 4.11237200 -4.16897700 C -1.31680100 3.11586200 -4.64117100 H -0.59921300 3.93408000 -4.78452900 H -0.80592100 2.35547200 -4.03426000 H -1.54399500 2.68927300 -5.62524900 C 0.09749500 8.39857300 -3.02728700 H 0.16214300 7.79925900 -2.11414200 H -0.57367300 7.90119000 -3.73032200 H 1.09700300 8.45271600 -3.46785700 H -1.60801400 12.52064200 -2.63113000 C -1.81289800 13.45663500 -0.73909800 C -2.15991400 14.61801000 -1.31315100 H -2.45296700 15.48273400 -0.71826300 H -2.16311600 14.73632900 -2.39611000 C -1.84056200 13.26721900 0.75582600 H -2.01335400 14.21662800 1.27458000 H -2.63891200 12.57453800 1.04673800 H -0.90134200 12.83596700 1.12884700 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560