CX1-15-34-2
FOpt
RwB97XD
6-311G(d,p)
RZEPA
04-Nov-2012
0
#
calcfc
cartesian
freq
wb97xd/6-311g(d,p)
cpcm
dibutylether
#
grid=ultrafine
fermi
512
400
Title Card Required
EM64L-G09RevC.01
1-A'
-1757.5415037
5.767e-09
4.318e-05
-0.1969889 0.0023226 0.0
-1.254756,0.6264591,0.6282969,-0.0647019,0.,0.
SG(C4H1Mn1O3),X(C2H2O2)
CX1-15-34-2
Freq
RwB97XD
6-311G(d,p)
RZEPA
04-Nov-2012
0
#N
AllCheck
TCheck
Check
GenChk
RwB97XD/6-311G(d,p)
Freq
Title Card Required
EM64L-G09RevC.01
1-A'
-1757.5415037
1.889e-09
4.318e-05
0.0796371
0.0937142
-0.1969887 0.0023224 0.0
-2.5410546,0.0085798,0.,0.034499,-3.0583482,0.,0.,0.,-3.0617983,0.6867717,0.0027509,-0.4293772,0.001319,0.527912,-0.0052336,-0.1194514,0.0047334,3.2986061,0.6725262,0.3813133,0.,0.0511692,3.2952678,0.,0.,0.,0.5305701,0.7115328,-0.5036859,0.,-0.2019593,3.2942563,0.,0.,0.,0.5271054,0.6867716,0.002751,0.4293772,0.001319,0.527912,0.0052336,0.1194514,-0.0047335,3.2986061,3.6096381,0.0745758,0.,0.0676047,0.5786389,0.,0.,0.,0.575782,-0.2750602,-0.0010804,0.3591842,-0.0023662,-0.2190208,0.0093738,0.1143943,-0.0048504,-2.2133584,-0.2628258,-0.3202867,0.,-0.0695806,-2.2153414,0.,0.,0.,-0.2197481,-2.5069431,-0.0558953,0.,-0.0473821,-0.2582381,0.,0.,0.,-0.256719,-0.2750602,-0.0010804,-0.3591842,-0.0023662,-0.2190208,-0.0093738,-0.1143943,0.0048504,-2.2133584,-0.2956793,0.4211789,0.,0.1685762,-2.2024754,0.,0.,0.,-0.218262,0.1703398,0.0051429,0.,0.0081025,0.0408597,0.,0.,0.,0.046352,-0.1199891,-0.0508777,0.0729593,-0.0740497,0.0122576,0.0842184,0.1179074,0.0901671,-0.0817875,-0.1199891,-0.0508777,-0.0729593,-0.0740497,0.0122576,-0.0842184,-0.1179075,-0.0901671,-0.0817875,-0.1409787,0.0874916,0.,0.1391642,-0.1169173,0.,0.,0.,0.0697975
126.7803447,0.7191826,126.7362759,0.,-0.0000002,126.7829196
SG(C4H1Mn1O3),X(C2H2O2)
0