输入文件
%chk=F:\Software_ME\Molecular simulation\new\simulation\Bisphenol A for opt.chk
%nprocshared=4
%mem=1500MB
# opt freq rb3lyp/6-31g(d) scrf=(solvent=aniline,smd)
epoxy molecular for opt
0 1
O 4.41230626 -3.20378289 1.84325272
C 2.22787265 -0.65746884 3.41688350
C 3.21564387 -1.64566885 3.30877159
C 3.47833742 -2.22803362 2.06837877
C 2.74268025 -1.81534908 0.94759463
C 1.76681730 -0.83882535 1.07725617
C 0.10964992 1.30206613 3.84479075
C 1.01159756 2.13149719 1.67192457
C 1.48391425 -0.23015237 2.31532137
C 0.42677663 0.88946721 2.38721614
C -2.66822162 -1.26936175 1.62584515
C -1.45209487 -0.81109529 2.13381183
C -0.88956811 0.41059757 1.74100662
C -1.60249639 1.16625844 0.79787982
C -2.81540467 0.72552031 0.27520577
C -3.35934771 -0.49509046 0.68701080
O -4.55812062 -0.83976718 0.12155692
C -5.13817184 -2.08960690 0.47146017
C -7.61456800 -2.03513600 0.48265300
C -6.40872500 -2.23119900 -0.33089300
O -6.52238732 -3.22901195 0.68813207
C 5.21218732 -3.63692309 2.93556308
C 6.18103749 -4.66376681 2.40190065
O 6.82909850 -5.45347316 3.40370899
C 5.91033154 -6.10215582 2.51151668
H -6.51924000 -2.35046700 -1.40995900
H -8.59279800 -2.01618700 0.00289400
H -7.54428200 -1.49040200 1.42444000
H -5.37014538 -2.13667539 1.54460291
H -4.44986657 -2.91416857 0.23493460
H -3.35676699 1.31643738 -0.45740121
H -1.21476153 2.11868280 0.45249919
H -0.92270446 -1.43481266 2.84929577
H -3.05913487 -2.22255628 1.96413242
H 1.96424549 2.40624096 2.13639808
H 1.20190283 1.94037360 0.61082507
H 0.34110360 2.99502101 1.75161833
H 0.98993988 1.72434006 4.34336381
H -0.25075668 0.45596621 4.43891675
H -0.67383107 2.06681240 3.84674148
H 1.19787257 -0.54747241 0.19835509
H 2.95082107 -2.27958980 -0.01163864
H 3.76092081 -1.94545933 4.19682217
H 2.05218087 -0.22694469 4.39711407
H 5.76315984 -2.78952734 3.36927723
H 4.59683722 -4.08436808 3.72856256
H 6.83131380 -4.31364310 1.59857003
H 6.36152621 -6.79244276 1.79919842
H 4.97860915 -6.44073408 2.96540855