EDTA - Energies (measured in Eh)
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One electron energy : -4781.65784
Two electron energy : 2010.38102
Nuclear repulsion Energy : 1677.95248
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Total Energy Etot : -1093.32434
Nucleus-Electron pot.Energy Vne : -5874.97809
Electron-Electron pot.Energy Vee : 2010.38102
Nucleus-Nucleus pot.Energy Vnn : 1677.95248
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Total potential energy V : -2186.64459
Total kinetic energy T : 1093.32025
Virial ratio -V/T : 2.00000374
Electronic energy Eel : -2771.27682
Electron potential Vel : -3864.59707
EDTA - Cartesian Coordinates
36
C 7.75506755E-1 1.01639981E-2 3.25209958E-2
C -7.46924752E-1 1.01639981E-2 3.25209958E-2
N 1.2848106 -1.37691103 3.25209958E-2
N -1.2562286 1.39723903 3.25209958E-2
C 7.21694038E-1 -2.05185657 1.22584898
C -6.93112036E-1 2.07218457 1.22584898
C 1.25947282 -1.40728063 2.49593305
C -1.17812381 3.51381799 1.29107429
O 2.02995082 -4.83793879E-1 2.54688125
O -8.94126418E-1 4.31604954 2.1424437
O 1.03969705 -1.67070153 3.89844996
O -2.04338717 4.29703557 4.40994766E-1
C -6.93112036E-1 2.07218457 -1.16080699
C 7.21694038E-1 -2.05185657 -1.16080699
C 1.20670582 -3.49349 -1.2260323
C -1.19141729 1.39562237 -2.4303554
O -1.93431454 0.44978634 -2.48092933
O 1.94031471 -4.02766922 -4.35127506E-1
O -9.56296166E-1 1.6466086 -3.83266407
O 0.96641684 -4.56792617 -2.16015957
H 1.10902251 4.98790178E-1 -9.13782681E-1
H 1.10902251 4.98790178E-1 9.78824673E-1
H -1.08044051 -4.78462182E-1 -9.13782681E-1
H -1.08044051 -4.78462182E-1 9.78824673E-1
H 1.06936136 -3.11229457 1.2170384
H -3.83878689E-1 -1.89983594 1.2170384
H 4.16971461E-1 2.09850288 1.11404143
H -1.08084603 1.5485368 2.13190324
H 1.57063061 -1.0343302 4.35094263
H -2.07868351 5.1479446 8.48813989E-1
H -1.07096983 3.12221995 -1.17212662
H 4.16052783E-1 1.9521198 -1.13222713
H -3.88389459E-1 -2.07817488 -1.04899944
H 1.10942803 -1.52820881 -2.06686125
H -1.46138677 9.89296154E-1 -4.28480605
H 1.46280433 -5.29737708 -1.8238422