%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Spirodiclofen CONF59 water 0 1 Cl 1.5898438404 1.3157760306 2.3104670435 Cl 5.5180101600 -0.1466373906 -1.0270930297 O -2.1288869189 2.3369893887 0.2790917048 O -1.2865328340 -1.0131313539 -0.5767009829 O -0.2077284267 3.4589535855 0.3927884744 O -0.3266264984 -1.6417095632 1.3397997840 C -2.5777671281 0.9931925853 0.0295209868 C -3.5007946531 0.9863747230 -1.1874131648 C -3.2854964565 0.4645867419 1.2782037184 C -4.8085802229 1.7194648010 -0.9131937158 C -4.5942694566 1.2028491767 1.5394023075 C -5.5091092795 1.1652252635 0.3214726065 C -1.2866776810 0.2845326396 -0.2249364953 C -0.2430377894 1.1003572507 -0.0988948086 C -0.7922352431 2.4204626763 0.2198710744 C -0.6380017775 -3.2982858824 -0.4117826588 C 1.1742463827 0.8105433077 -0.3107745372 C -0.7133798829 -1.9417413627 0.2474436331 C 0.5365873606 -3.2652460261 -1.4181542719 C -0.4141877768 -4.3624214365 0.6590468936 C -1.9349692126 -3.6071127195 -1.1667663136 C 2.1058529587 0.8799886795 0.7216799530 C 1.6231833681 0.4317232774 -1.5728095667 C 1.9236431869 -3.1067961514 -0.8131906953 C 3.4444270606 0.5914756936 0.5148948415 C 2.9551303772 0.1399305233 -1.8085026225 C 3.8521391265 0.2227632565 -0.7568124457 H -2.9780647495 1.4183482030 -2.0438337286 H -3.7145228602 -0.0565598906 -1.4356711137 H -3.4927843836 -0.5976829137 1.1213789093 H -2.6133295176 0.5370392104 2.1363093531 H -5.4527181850 1.6257153213 -1.7893351334 H -4.6179997062 2.7885327208 -0.7838822203 H -4.3890209643 2.2406251100 1.8163642095 H -5.0879677695 0.7475138924 2.3999626769 H -6.4213542355 1.7311282162 0.5209000465 H -5.8170647498 0.1319523580 0.1306748946 H 0.4926891290 -4.2059168528 -1.9735924471 H 0.3582517081 -2.4748084392 -2.1521542092 H 0.4688675533 -4.1763150961 1.2680253146 H -0.2851017298 -5.3329313774 0.1782300785 H -1.2737230451 -4.4353813160 1.3270010998 H -2.8073837501 -3.5355687400 -0.5152620352 H -1.8877805683 -4.6294344598 -1.5430542142 H -2.0903016444 -2.9514001830 -2.0226971845 H 0.9146932524 0.3724274219 -2.3883963267 H 2.0175741788 -2.2133834392 -0.1940500697 H 2.1999845113 -3.9652336559 -0.2010861918 H 2.6667015446 -3.0248030715 -1.6066232284 H 4.1515321166 0.6494917198 1.3308232722 H 3.2819951631 -0.1512950814 -2.7965899995 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Spirodiclofen CONF59 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Spirodiclofen CONF59 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Spirodiclofen CONF59 water 0 1