%mem=120GB
%nproc=24
#p B3LYP/genecp freq=NoRaman scrf=(smd,solvent=Dichloromethane) EmpiricalDispersion=GD3 SCF=XQC

Title Card Required

0 1
29      -1.134881000     -0.620309000      0.137054000
7        0.682683000     -1.209881000     -0.978582000
7        1.717384000     -0.330461000     -0.853200000
7       -0.969226000      1.217821000     -1.074891000
7        0.294931000      1.742359000     -1.098548000
7       -0.052838000      0.504543000      1.646607000
7        1.109589000      1.069697000      1.207407000
5        1.463709000      1.093910000     -0.304039000
6        1.153708000     -2.265601000     -1.631247000
6        2.519997000     -2.103853000     -1.939350000
6        2.833355000     -0.849837000     -1.424603000
6       -1.699446000      1.949416000     -1.910764000
6       -0.930934000      2.972354000     -2.500531000
6        0.334715000      2.796324000     -1.952060000
6       -0.145922000      0.784214000      2.943117000
6        0.965927000      1.526240000      3.386998000
6        1.737368000      1.686905000      2.238880000
1        2.439355000      1.743796000     -0.451951000
7       -2.348061000     -2.296259000      0.605216000
16      -3.625481000     -2.580517000     -0.575856000
8       -4.021630000     -3.997887000     -0.538922000
8       -3.136362000     -1.996333000     -1.827002000
6       -4.928717000     -1.594134000      0.142581000
6       -6.214054000     -2.132621000      0.205453000
6       -4.652833000     -0.301745000      0.604196000
6       -7.242416000     -1.351801000      0.733841000
1       -6.405626000     -3.140281000     -0.146853000
6       -5.690558000      0.453433000      1.139024000
1       -3.646943000      0.100952000      0.556632000
6       -6.999827000     -0.055066000      1.208169000
1       -8.247504000     -1.760721000      0.781815000
1       -5.484224000      1.455957000      1.503928000
6       -8.105094000      0.777808000      1.804467000
1       -8.081812000      1.800682000      1.414289000
1       -9.089300000      0.349867000      1.596747000
1       -7.990523000      0.846004000      2.893346000
6       -1.651256000     -3.547791000      1.144787000
6       -2.669821000     -2.834500000      1.952957000
1       -2.352820000     -2.191173000      2.763254000
6       -0.254661000     -3.392412000      1.422328000
6        0.916701000     -3.148398000      1.622248000
35      -1.643760000      0.258062000      3.966523000
35      -3.525202000      1.584217000     -2.205696000
35       0.043553000     -3.724500000     -2.071951000
35       3.663324000     -3.306901000     -2.830598000
35       4.497011000      0.030962000     -1.469917000
35       3.385192000      2.585018000      2.086433000
35       1.334330000      2.150037000      5.126455000
35      -1.484586000      4.278123000     -3.742100000
35       1.881305000      3.817145000     -2.299765000
1       -1.973687000     -4.472789000      0.674151000
6        2.287866000     -2.809334000      1.813016000
6        2.635595000     -1.743123000      2.666083000
6        3.301587000     -3.500559000      1.121120000
6        3.970130000     -1.376480000      2.818854000
6        4.634240000     -3.128855000      1.284158000
6        4.971629000     -2.067510000      2.129580000
1        1.854475000     -1.211954000      3.197806000
1        3.035331000     -4.319540000      0.461238000
1        4.228885000     -0.552233000      3.476599000
1        5.410586000     -3.664806000      0.746447000
1        6.011916000     -1.779937000      2.251049000
1       -3.639225000     -3.311246000      2.071855000

-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C N H B O S 0
6-31G(d,p)
****

Cu Br 0
LANL2DZ



