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ericmjonas/1833.gaussian.com

Created October 8, 2018 17:47
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1833.gaussian.com
%nprocshared=32
%mem=224GB
# b3lyp/6-31+g(d,p) nmr=giao scrf=(pcm,solvent=chloroform)
default
0 1
O -0.05311280116438866 0.04719143360853195 -0.3887166976928711
C -0.03182637691497803 1.2160747051239014 -0.10816437005996704
C -1.2521189451217651 2.0487711429595947 0.3111821115016937
C -0.8363803029060364 3.5182909965515137 0.1544666737318039
C 0.6987561583518982 3.527089834213257 0.1815187782049179
O 1.3841100931167603 4.491258144378662 0.3963932991027832
C 1.2045440673828125 2.114466905593872 -0.10722263902425766
H -2.1305413246154785 1.751222848892212 -0.26499247550964355
H -1.4624196290969849 1.8052687644958496 1.3606268167495728
H -1.1437395811080933 3.9150874614715576 -0.821812629699707
H -1.2334436178207397 4.196578502655029 0.9122138023376465
H 1.9334107637405396 1.7909480333328247 0.6433948278427124
H 1.718165636062622 2.0718209743499756 -1.0742758512496948
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