%nprocshared=24
%mem=120GB
#p opt=(calcfc,noeigentest,maxstep=5,ts) freq=NoRaman genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

NuAtt_S_scan_tsguess

1 1
 C	 2.025735000	 3.412945000	 2.958083000
 H	 2.872963000	 2.748137000	 3.142017000
 N	 1.599351000	 3.236324000	 1.544391000
 O	 2.078535000	 5.423757000	 1.692948000
 Cu	 0.711734000	 1.455802000	 0.879533000
 C	 2.470642000	 4.896244000	 2.996863000
 H	 1.974596000	 5.494641000	 3.762297000
 H	 3.553482000	 5.010355000	 3.085304000
 N	-0.018879000	 2.554764000	-0.710626000
 O	-0.273147000	 4.184520000	-2.230989000
 C	 1.626241000	 4.381250000	 0.969223000
 C	 1.282849000	 4.711951000	-0.473062000
 C	 0.287531000	 3.741607000	-1.088053000
 C	-1.232329000	 3.167259000	-2.649021000
 H	-1.096027000	 2.992281000	-3.716221000
 H	-2.233217000	 3.566371000	-2.465923000
 C	-0.907298000	 1.955532000	-1.748349000
 H	-1.805424000	 1.585484000	-1.249155000
 C	 0.693246000	-0.295076000	 1.561892000
 C	 0.771276000	-1.464668000	 1.971791000
 C	 0.903047000	-2.792006000	 2.362369000
 C	-0.079407000	-3.790717000	 1.901197000
 C	 1.770227000	-3.079948000	 3.590741000
 O	 2.817967000	-2.159675000	 3.783658000
 H	 2.144210000	-4.112596000	 3.548327000
 H	 1.109264000	-3.013273000	 4.465962000
 C	-0.193745000	-5.056443000	 2.509492000
 C	-1.883400000	-5.701306000	 0.900284000
 C	-1.094564000	-5.998103000	 2.014464000
 C	-0.888203000	-3.501001000	 0.781627000
 C	-1.776424000	-4.448134000	 0.284862000
 H	-0.793620000	-2.531593000	 0.303445000
 H	 0.414389000	-5.314958000	 3.368942000
 H	-1.174363000	-6.968030000	 2.496755000
 H	-2.577660000	-6.441369000	 0.511925000
 H	-2.385850000	-4.211762000	-0.582986000
 C	 0.887085000	 3.020554000	 3.879895000
 C	 0.932754000	 1.797841000	 4.559220000
 C	-0.256903000	 3.822924000	 3.992997000
 C	-0.142721000	 1.385970000	 5.350517000
 H	 1.803408000	 1.156053000	 4.453164000
 C	-1.331698000	 3.414167000	 4.783683000
 H	-0.313935000	 4.768672000	 3.458544000
 C	-1.276370000	 2.193506000	 5.465150000
 H	-0.094372000	 0.433734000	 5.871847000
 H	-2.211601000	 4.046490000	 4.867980000
 H	-2.113338000	 1.875839000	 6.081256000
 C	-0.187861000	 0.793891000	-2.410294000
 C	-0.419312000	-0.509380000	-1.951416000
 C	 0.773875000	 1.002248000	-3.408092000
 C	 0.295467000	-1.587229000	-2.475953000
 H	-1.149638000	-0.674699000	-1.163489000
 C	 1.475801000	-0.077427000	-3.949261000
 H	 0.987087000	 2.007734000	-3.762929000
 C	 1.241513000	-1.373206000	-3.480716000
 H	 0.133936000	-2.585870000	-2.084384000
 H	 2.213783000	 0.095705000	-4.728455000
 H	 1.800636000	-2.210936000	-3.888115000
 H	 3.432266000	-2.277310000	 3.028226000
 C	 0.726970000	 6.151963000	-0.565237000
 H	-0.199717000	 6.252898000	 0.009400000
 H	 1.458560000	 6.860424000	-0.172619000
 H	 0.519416000	 6.403371000	-1.606756000
 C	 2.599367000	 4.595049000	-1.297022000
 H	 2.996598000	 3.576017000	-1.251210000
 H	 2.404873000	 4.853345000	-2.341970000
 H	 3.346135000	 5.288138000	-0.898008000
 S	 2.748105000	-3.448542000	 0.728315000
 C	 2.950445000	-5.243000000	 0.765043000
 C	 3.765282000	-5.829015000	 1.737833000
 C	 2.152089000	-6.017547000	-0.081350000
 C	 3.798964000	-7.221066000	 1.842570000
 H	 4.370387000	-5.203611000	 2.386379000
 C	 2.192049000	-7.407372000	 0.034597000
 H	 1.515174000	-5.537885000	-0.817694000
 C	 3.012670000	-8.007739000	 0.995068000
 H	 4.438002000	-7.690483000	 2.585424000
 H	 1.580664000	-8.020699000	-0.621422000
 H	 3.037280000	-9.090222000	 1.085031000
 O	 2.513861000	-3.057292000	-0.702415000
 O	 4.049373000	-2.894104000	 1.341700000
 H	 4.856074000	-1.630015000	 0.449192000
 N	 5.404560000	-0.963185000	-0.138461000
 C	 4.634699000	 0.364479000	-0.088975000
 C	 6.832224000	-0.951661000	 0.466223000
 C	 5.409614000	-1.632593000	-1.499926000
 H	 5.304699000	 1.113894000	-0.511914000
 C	 3.358876000	 0.304216000	-0.931039000
 C	 4.291097000	 0.723134000	 1.358612000
 H	 7.369672000	-1.680321000	-0.144265000
 C	 7.551933000	 0.388723000	 0.334702000
 C	 6.816837000	-1.479270000	 1.901721000
 H	 4.367893000	-1.815456000	-1.759780000
 H	 5.869074000	-2.610920000	-1.336324000
 C	 6.148673000	-0.861416000	-2.582694000
 H	 3.556042000	 0.220760000	-2.000898000
 H	 2.811263000	 1.238904000	-0.776522000
 H	 2.704103000	-0.516958000	-0.628969000
 H	 5.170283000	 0.876430000	 1.986865000
 H	 3.653860000	-0.041070000	 1.815332000
 H	 3.721149000	 1.656038000	 1.344716000
 H	 7.539344000	 0.772073000	-0.689030000
 H	 8.598121000	 0.229601000	 0.616470000
 H	 7.143956000	 1.152336000	 1.002834000
 H	 6.368007000	-2.474794000	 1.953247000
 H	 6.276107000	-0.820087000	 2.585615000
 H	 7.851768000	-1.552451000	 2.252408000
 H	 6.019383000	-1.395598000	-3.530143000
 H	 7.222591000	-0.796381000	-2.383857000
 H	 5.756810000	 0.151607000	-2.715901000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


