%chk=Scan-Water.chk %nprocshared=12 %mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) IC 0 1 O 3.57426800 9.89240000 3.83593900 C 3.02771400 10.14269700 5.14071000 C 2.98282600 8.80274100 4.56653800 H 3.76237300 10.38219800 5.90302500 H 2.12728400 10.74888800 5.13651700 H 3.71683100 8.07490800 4.90565100 C 1.72087400 8.19004700 4.00600200 H 1.97658400 7.66366600 3.07590900 H 1.37840200 7.43813700 4.72168900 O 0.66076900 9.09302000 3.80908500 H 0.90192200 9.70093500 3.08874900 C -0.35871703 9.83977693 5.91967788 O 0.59660328 9.54532692 6.50212124 O -1.34633653 10.15652485 5.40733281 H 2.57892800 10.62816100 2.47786600 O 1.78406600 10.82742300 1.95357800 H 1.57394100 11.74166300 2.16108600 B 11 16 S 6 -0.12 B 15 1 S 6 -0.122