! easymecp: with_freq=yes
%nprocshared=12
%mem=24GB
%chk=MECP-2-et-+-{1,3}.chk
#p force guess(read) scrf=(smd,solvent=dichloromethane) nosymm pop=full gfinput gfprint UB3LYP/genecp EmpiricalDispersion=GD3 scf=(maxcyc=400,xqc)

MECP2 in 3 without halogen

1 {1,3}
 C                 -0.39019965   -0.08166969    0.00000000
 C                  0.04826735   -0.92914969   -1.17789500
 C                  0.67671335   -0.12597569    1.08006200
 C                 -0.51627865    1.33939831   -0.51962300
 C                 -0.63780865    1.76667331   -1.82582000
 H                 -0.70391265    1.24385931   -2.76716800
 C                 -0.68404865   -1.72498769   -2.02585700
 H                 -1.71434665   -2.04288769   -2.02204700
 C                  0.62035535   -0.51010469    2.39982700
 H                 -0.19361065   -0.84537269    3.02356200
 N                  1.89522835   -0.37122169    2.85221600
 N                 -0.58336265    3.11333131   -1.74577400
 N                  0.18797635   -2.06908869   -3.00952400
 N                 -0.40092565    2.43888231    0.28252400
 N                 -0.43202165    3.51204231   -0.46226500
 N                  1.38914135   -1.53250769   -2.81637100
 N                  1.30217835   -0.83875269   -1.70428500
 N                  1.97213035    0.21102931    0.82894800
 N                  2.71546035    0.05447431    1.90072400
 Cu                 2.81763735    0.25790231   -0.96284800
 O                 -1.59199465   -0.66361069    0.47954300
 C                 -2.45353165    0.20009031    1.23455300
 H                 -2.94881665    0.93040431    0.58478800
 H                 -3.20289565   -0.45523769    1.68460600
 H                 -1.91462765    0.73524431    2.02457600
 C                 -0.11569765   -2.75316069   -4.28054300
 H                  0.84116135   -3.11188169   -4.66470200
 H                 -0.74703565   -3.61189369   -4.04641500
 C                 -0.33685265    4.04453731   -2.85826800
 H                 -1.17051765    3.97989531   -3.56086300
 H                 -0.32126765    5.04337231   -2.41607700
 C                  2.45271835   -0.76369569    4.16367400
 H                  3.23632535   -0.03823069    4.39083600
 H                  1.64686035   -0.65210269    4.89045300
 C                 -0.80028665   -1.79743269   -5.23663000
 C                 -0.10920865   -0.67907969   -5.72577800
 C                 -2.13406365   -2.00000269   -5.60600300
 C                 -0.74941165    0.22406531   -6.57470000
 H                  0.92645935   -0.51498169   -5.43819500
 C                 -2.77253865   -1.09729169   -6.46120500
 H                 -2.67389165   -2.86421369   -5.22654300
 C                 -2.08273965    0.01585631   -6.94472400
 H                 -0.20797465    1.08626131   -6.95299600
 H                 -3.80804065   -1.26307869   -6.74392900
 H                 -2.57963765    0.71828431   -7.60809200
 C                  2.98315035   -2.18328769    4.12832100
 C                  2.28624735   -3.21152369    4.77222500
 C                  4.16653435   -2.48100969    3.43547400
 C                  2.76350035   -4.52462969    4.72816100
 H                  1.37285335   -2.98453169    5.31691300
 C                  4.63973935   -3.79298969    3.38724100
 H                  4.71620235   -1.68655169    2.93730800
 C                  3.93905135   -4.81731069    4.03386900
 H                  2.21613735   -5.31475869    5.23486400
 H                  5.55810335   -4.01545569    2.85018200
 H                  4.31033935   -5.83845569    3.99921000
 C                  0.98128635    3.67263331   -3.50803500
 C                  1.02295835    3.13810131   -4.79896300
 C                  2.16000235    3.74492931   -2.75150000
 C                  2.23161235    2.67007331   -5.32899700
 H                  0.10912635    3.06993431   -5.38318700
 C                  3.36432635    3.28378831   -3.28076600
 H                  2.12510335    4.14165131   -1.73915300
 C                  3.40047135    2.73639131   -4.56846500
 H                  2.25439035    2.24761531   -6.32993600
 H                  4.26907835    3.33138831   -2.68651300
 H                  4.33806035    2.35974731   -4.96873700
 N                  4.28830035    1.31432231   -0.41034100
 S                  5.27237635    0.73524731   -1.52559100
 O                  4.15327935   -0.01260169   -2.32907200
 O                  6.10313235    1.68696031   -2.27007800
 C                  6.31914435   -0.55219069   -0.88542600
 C                  5.73991435   -1.78192569   -0.54892400
 C                  7.64703235   -0.26170769   -0.56558600
 C                  6.50828135   -2.72468369    0.12123400
 H                  4.71008135   -1.99490569   -0.81992100
 C                  8.39443035   -1.21853569    0.12167600
 H                  8.08874735    0.69108731   -0.83683300
 C                  7.83751135   -2.44972169    0.49014400
 H                  6.06900135   -3.68458169    0.37254100
 H                  9.42559435   -1.00111269    0.38415800
 C                  8.62298835   -3.44868169    1.29889800
 H                  8.49948435   -4.46461969    0.90749600
 H                  9.68981235   -3.20719369    1.31098500
 H                  8.27169035   -3.45502869    2.33922100

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

CU     0
LANL2DZ










