%chk=s-7_opt.chk %nproc=1 %mem=1GB # RHF/6-31G* Opt=(Redundant) SCF=Tight simtype="Geometry optimization" s-7_opt 0 1 H1 2.59400010109 55.9760017395 22.9799995422 O2 3.22699999809 55.8050003052 23.6970005035 O3 4.00099992752 56.7770004272 25.5240001678 C4 3.20799994469 56.841999054 24.5830001831 C5 2.20600008965 57.8979988098 24.2450008392 C6 2.88199996948 59.1360015869 23.6949996948 C7 3.60800004005 59.8790016174 24.8029994965 H8 7.38899993896 64.4940032959 23.3330001831 H9 8.24899959564 64.2900009155 24.7229995728 N10 7.57000017166 63.8849983215 24.107000351 H11 10.1870002747 62.7789993286 25.9799995422 O12 9.72799968719 63.1940002441 25.232000351 O13 10.1020002365 61.2770004272 24.1930007935 C14 9.34799957275 62.2369995117 24.3339996338 C15 8.03699970245 62.591999054 23.6350002289 C16 5.97700023651 59.4440002441 23.9659996033 C17 4.96999979019 60.2690010071 24.3980007172 C18 7.17700004578 60.172000885 23.6450004578 S19 5.47599983215 61.8759994507 24.4029998779 C20 7.02699995041 61.5200004578 23.8449993134 H21 3.69841003418 54.9315910339 23.5748100281 H22 4.52921009064 55.9314002991 25.4468097687 H23 3.76040005684 56.975730896 25.4057807922 H24 1.21958005428 57.7910118103 24.3696308136 H25 2.85312008858 59.4219589233 22.7371902466 H26 3.22915005684 60.0892791748 25.7042503357 H27 8.42282009125 63.9734916687 23.5923404694 H28 9.67084980011 64.1864471436 25.3405094147 H29 10.890540123 61.3908309937 24.7973594666 H30 9.79244995117 61.3531188965 24.1883506775 H31 8.15579032898 62.6878890991 22.6467208862 H32 5.85398006439 58.454120636 23.8952503204 H33 4.61103010178 59.3371200562 24.4503097534 H34 8.03454017639 59.7781715393 23.3140506744 H35 5.7763299942 62.8298301697 24.4059696198 H36 7.94558000565 61.3320617676 23.4972991943 H37 1.94249999523 56.1520004272 22.2420501709