! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=MECP-SP1-R-{1,3}.chk
#p force guess(read) scrf=(smd,solvent=dichloromethane) nosymm pop=full gfinput gfprint UB3LYP/genecp EmpiricalDispersion=GD3 scf=(maxcyc=400,xqc)

First State

0 {1,3}
 C                 -2.50905805    1.19565216    0.00000000
 C                 -2.01337105    0.28809716   -1.10467500
 C                 -1.82156505    0.84177316    1.30510700
 C                 -2.17034405    2.63424216   -0.35056100
 C                 -1.90902405    3.21632316   -1.57666500
 H                 -1.83223605    2.82458916   -2.57854700
 C                 -2.56532105    0.02183616   -2.33966800
 H                 -3.49647105    0.30295116   -2.80454400
 C                 -2.34514505    0.35418016    2.47718800
 H                 -3.34923305    0.09906916    2.77413400
 N                 -1.27722105    0.22811516    3.30450300
 N                 -1.69212405    4.51936716   -1.29063300
 N                 -1.61918205   -0.71725984   -2.97202900
 N                 -2.09107705    3.60746916    0.60647900
 N                 -1.80018905    4.74578016    0.03703300
 N                 -0.54478505   -0.90180284   -2.18947800
 N                 -0.78651605   -0.29740084   -1.05717200
 N                 -0.47496005    0.96646316    1.48639600
 N                 -0.14332305    0.59018916    2.70074700
 Cu                 0.87501995    1.26038516   -0.02103600
 O                 -3.91216705    0.94070516    0.09173300
 C                 -4.72273805    1.93690416    0.71927800
 H                 -4.81792805    2.83403716    0.09531300
 H                 -5.70800505    1.47727116    0.83573400
 H                 -4.33877505    2.22916716    1.70345900
 C                 -1.52526905   -1.02474284   -4.40676000
 H                 -0.73629005   -1.77438384   -4.50254100
 H                 -2.47304305   -1.46289684   -4.72694900
 C                 -1.33983005    5.60777016   -2.20282200
 H                 -2.15169905    5.72637916   -2.92622300
 H                 -1.31008205    6.50648116   -1.57906600
 C                 -1.25728905   -0.33546784    4.66281400
 H                 -0.29143405   -0.05240884    5.08686100
 H                 -2.04660205    0.15809316    5.23469200
 C                 -1.20732605    0.24716116   -5.16905500
 C                  0.00375895    0.91820916   -4.93505600
 C                 -2.15082705    0.80744116   -6.03645700
 C                  0.25387295    2.14344316   -5.55457600
 H                  0.74045095    0.49344816   -4.25752300
 C                 -1.89314205    2.03009216   -6.66520700
 H                 -3.09166805    0.29061216   -6.21275100
 C                 -0.69487905    2.70348216   -6.41815600
 H                  1.18251895    2.66958016   -5.35271800
 H                 -2.63355105    2.45842416   -7.33623800
 H                 -0.49859205    3.66149916   -6.89206000
 C                 -1.44903705   -1.83834784    4.63792300
 C                 -2.55026805   -2.42466084    5.27109400
 C                 -0.52730705   -2.65173284    3.96347000
 C                 -2.72590205   -3.81126984    5.24007700
 H                 -3.27216205   -1.79679884    5.78826900
 C                 -0.70516605   -4.03425384    3.92739700
 H                  0.32492795   -2.19803884    3.46237800
 C                 -1.80439205   -4.61759184    4.56860700
 H                 -3.58410105   -4.25829984    5.73480400
 H                  0.01348395   -4.65688384    3.40170000
 H                 -1.93993205   -5.69539184    4.54278600
 C                 -0.01620905    5.38344416   -2.90630000
 C                  0.13489795    5.79568216   -4.23499600
 C                  1.07218895    4.81230416   -2.23474000
 C                  1.36616995    5.66031216   -4.88169300
 H                 -0.71340505    6.22341016   -4.76394200
 C                  2.29981695    4.66936116   -2.88184600
 H                  0.96724495    4.47212016   -1.20844600
 C                  2.45170095    5.09755516   -4.20402000
 H                  1.47257195    5.98464516   -5.91379400
 H                  3.13396695    4.22229616   -2.35136600
 H                  3.40903595    4.98478816   -4.70411300
 N                  1.81674095    1.24719216   -1.57182400
 S                  3.25972295    0.59063516   -1.80767900
 O                  3.80370795   -0.19570384   -0.68332500
 O                  2.92379395   -0.10314684   -3.08909600
 C                  4.50577595    1.80511216   -2.23640600
 C                  5.29655495    2.38157216   -1.23848800
 C                  4.63137195    2.20140416   -3.56966700
 C                  6.21537395    3.36921416   -1.58822000
 H                  5.19126195    2.06233216   -0.20811600
 C                  5.56340095    3.18350316   -3.90249800
 H                  4.01503395    1.73932316   -4.33334700
 C                  6.36226395    3.78751316   -2.92078400
 H                  6.83155195    3.82205016   -0.81457800
 H                  5.66485995    3.49004916   -4.94099700
 C                  7.34638195    4.87561716   -3.27633700
 H                  8.29882995    4.73960316   -2.75052000
 H                  7.54833495    4.89977416   -4.35218400
 H                  6.95509495    5.85970316   -2.98692100
 Cl                 2.34491195    2.78467416    0.70119000

Cu     0
LANL2DZ
****
-N -C -H -B -F -S -O -Cl 0
6-31G*
****

CU     0
LANL2DZ










