PK
}X
input.gjfUT ff%nprocshared=8
%mem=13000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.1214273.cx1b/rwf
# RHF/STO-3G Pop=(Minimal) opt freq
Untitled-1
0 1
C 0 -0.746552 -0.170471 0.000000
C 0 0.746536 0.170486 0.000000
H 0 -0.903900 -1.273712 0.000000
H 0 -1.251297 0.247940 -0.901031
H 0 -1.251297 0.247940 0.901031
H 0 0.903885 1.273727 0.000000
H 0 1.251282 -0.247925 -0.901031
H 0 1.251282 -0.247925 0.901031
PK:$ PK
}X
xml-0.cmlUT ff
CX1-29-15-1
FOpt
RHF
STO-3G
MJHARVEY
22-May-2012
0
#
RHF/STO-3G
Minimal
opt
freq
Untitled-1
EM64L-G09RevB.01
1-AG
-78.3061796
5.836e-09
2.169e-06
0.0 0.0 0.0
-0.1815419,0.0834831,0.0980588,-0.0638437,0.,0.
SGH(C2H2),X(H4)
PK:@ PK
}X
xml-1.cmlUT ff
CX1-29-15-1
Freq
RHF
STO-3G
MJHARVEY
22-May-2012
0
#N
AllCheck
TCheck
Check
GenChk
RHF/STO-3G
Freq
Untitled-1
EM64L-G09RevB.01
1-AG
-78.3061796
1.161e-10
2.169e-06
0.0897042
0.093053
0.0 0.0 0.0
0.0550783,0.0152734,0.,0.0152736,-0.0083251,0.,0.,0.,-0.0118123,0.0550783,0.0152734,0.,0.0152736,-0.0083251,0.,0.,0.,-0.0118123,-0.0081384,-0.0273462,0.,-0.0171606,-0.0429417,0.,0.,0.,0.0394333,-0.02347,0.0060364,-0.0344463,0.0009435,0.0256334,0.0236662,-0.0258467,0.0256299,-0.0138105,-0.02347,0.0060364,0.0344463,0.0009435,0.0256334,-0.0236662,0.0258467,-0.0256299,-0.0138105,-0.0081384,-0.0273462,0.,-0.0171606,-0.0429417,0.,0.,0.,0.0394333,-0.02347,0.0060364,0.0344463,0.0009435,0.0256334,-0.0236662,0.0258467,-0.0256299,-0.0138105,-0.02347,0.0060364,-0.0344463,0.0009435,0.0256334,0.0236662,-0.0258467,0.0256299,-0.0138105
11.1114175,0.0738378,10.804881,0.,0.,10.7880178
-2.1380309,-1.0781882,0.5937043,0.,0.,1.6856637,-1.1584662,0.9452898,2.5553111,0.,0.,-1.3645819,0.,0.,0.,2.0372501,-1.2843047,0.,2.1380309,1.0781882,-0.5937043,0.,0.,-1.6856637,1.1584662,-0.9452898,-2.5553111,0.,0.,1.3645819,0.,0.,0.,-2.0372501,1.2843047,0.,-0.6829724,-2.256627,-0.3536692,0.,0.,-0.3304798,-0.193881,-1.0887015,-5.500143,0.,0.,0.1320985,0.,0.,0.,-0.8670248,-1.8976992,0.,-2.4080758,1.0812651,-0.1387926,-2.1052799,0.0046776,-0.5292202,0.4089614,-1.3438283,1.0961879,0.0916447,-1.7583184,0.4173541,-0.5237701,0.0850677,-0.1296495,-1.8334999,1.073184,-3.7789324,-2.4080758,1.0812651,-0.1387926,2.1052799,-0.0046776,-0.5292202,0.4089614,-1.3438283,1.0961879,-0.0916447,1.7583184,0.4173541,0.5237701,-0.0850677,0.1296495,-1.8334999,1.073184,3.7789324,0.6829724,2.256627,0.3536692,0.,0.,0.3304798,0.193881,1.0887015,5.500143,0.,0.,-0.1320985,0.,0.,0.,0.8670248,1.8976992,0.,2.4080758,-1.0812651,0.1387926,-2.1052799,0.0046776,0.5292202,-0.4089614,1.3438283,-1.0961879,0.0916447,-1.7583184,-0.4173541,-0.5237701,0.0850677,-0.1296495,1.8334999,-1.073184,-3.7789324,2.4080758,-1.0812651,0.1387926,2.1052799,-0.0046776,0.5292202,-0.4089614,1.3438283,-1.0961879,-0.0916447,1.7583184,-0.4173541,0.5237701,-0.0850677,0.1296495,1.8334999,-1.073184,3.7789324
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
SGH(C2H2),X(H4)
0
PKN5 PK
}X
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