%chk=saddle2-relay.chk %nprocshared=12 #p opt(ts,calcfc,noeigentest) wb97xd/6-311++g(d,p) From OH relay - test2 0 1 C -0.498776311 -1.517725978 -1.048891464 O 1.482406444 -0.351380067 -0.706942782 O -0.825135709 -0.118646641 -1.003703068 C 0.193166118 0.631823621 -0.442113894 O 0.232399961 1.038235951 0.697907800 C -0.838270292 -2.119638009 0.305966509 H -0.372120180 -1.542340518 1.120831363 H -1.917863612 -2.100076538 0.491408838 H -0.487968940 -3.156688200 0.379746243 C -1.376647495 -2.089547904 -2.153041825 H -1.081261250 -3.117784053 -2.390805472 H -2.431014916 -2.103372456 -1.845658217 H -1.332456170 -1.485074763 -3.066875565 C 1.048880914 -1.507804794 -1.390154646 O 0.501034174 1.651833200 -1.508023386 C 1.312548492 -1.346291415 -2.893060206 H 0.780774860 -0.461818529 -3.273857211 H 2.377482607 -1.226315231 -3.111811008 H 0.958638599 -2.217109962 -3.457844430 C -0.010560852 2.946536077 -1.176191809 H -1.110406389 2.847744260 -1.148945987 H 0.361465710 3.242817991 -0.177002784 C 0.476024125 3.871024489 -2.292191389 H 0.102626259 3.510023476 -3.269800969 H 1.580372757 3.844694557 -2.359909437 C -0.003464168 5.303105448 -2.030424961 H -1.107959553 5.327372687 -1.953234729 H 0.377305191 5.660055933 -1.053333586 C 0.461044729 6.241180323 -3.144069012 H 0.125617472 7.268694208 -2.963097366 H 1.553566471 6.263056433 -3.222845833 H 0.065315277 5.935276795 -4.118947550 N 1.757895993 -2.663807421 -0.854631758 H 2.438910733 0.383208648 -1.210263296 H 2.474830586 -3.009286245 -1.488604765 C 2.312136539 -2.482834634 0.508481262 H 3.283093750 -1.946193381 0.493519533 H 1.628638332 -1.849231291 1.119154253 C 2.465878814 -3.876216118 1.145611515 H 3.163154547 -4.495635925 0.554237787 H 1.494571811 -4.407367851 1.113096337 C 2.954885247 -3.742265931 2.585540543 H 3.065991245 -4.723115013 3.059932610 H 3.926831174 -3.238956113 2.636664350 H 2.251430794 -3.160849079 3.194643666 C 6.425004205 -0.938226125 -4.143317141 H 7.213361347 -0.611277862 -3.454465814 H 6.889474926 -1.078211023 -5.126601509 H 6.077188494 -1.920287770 -3.804088098 C 5.282210987 0.073777136 -4.210124754 H 5.655270976 1.034272417 -4.616434119 H 4.511313333 -0.276908921 -4.922460845 C 4.670218608 0.290862415 -2.822793521 H 5.436120137 0.666553978 -2.113659734 H 4.331376600 -0.671015380 -2.391853363 C 3.511559690 1.281905811 -2.903727184 H 2.729351067 0.975350371 -3.618152350 H 3.851382225 2.308084584 -3.139545271 O 2.964551813 1.383763541 -1.588849983 H 1.862291952 1.738654439 -1.603254627