Input.xyz: Difference between revisions

Revision as of 14:56, 20 November 2013

XYZ file for optimization in TeraChem.

14

E= -395.551958067

C -1.470748 1.412163 -0.000133

C -0.144159 0.997995 -0.000309

C 0.146242 -0.367112 -0.000151

C -0.882149 -1.308853 0.000159

C -2.203158 -0.881583 0.000357

C -2.503612 0.478566 0.000209

H -1.697081 2.476945 -0.000262

H 0.660836 1.732611 -0.000583

H -0.625075 -2.366101 0.000256

H -3.003949 -1.618779 0.000618

H -3.540015 0.809798 0.000345

N 1.466981 -0.888115 -0.000118

N 2.401469 -0.088837 -0.000592

N 3.345679 0.550655 0.000510

@@ Line 1: / Line 1: @@
+go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]]
+XYZ file for optimization in TeraChem.
 ----
+<nowiki> 14</nowiki>
-E= -395.551958067
-C -1.470748 1.412163 -0.000133
+<nowiki>E= -395.551958067</nowiki>
-C -0.144159 0.997995 -0.000309
-C 0.146242 -0.367112 -0.000151
+<nowiki>C -1.470748 1.412163 -0.000133</nowiki>
-C -0.882149 -1.308853 0.000159
-C -2.203158 -0.881583 0.000357
+<nowiki>C -0.144159 0.997995 -0.000309</nowiki>
-C -2.503612 0.478566 0.000209
-H -1.697081 2.476945 -0.000262
+<nowiki>C 0.146242 -0.367112 -0.000151</nowiki>
-H 0.660836 1.732611 -0.000583
-H -0.625075 -2.366101 0.000256
+<nowiki>C -0.882149 -1.308853 0.000159</nowiki>
-H -3.003949 -1.618779 0.000618
-H -3.540015 0.809798 0.000345
+<nowiki>C -2.203158 -0.881583 0.000357</nowiki>
-N 1.466981 -0.888115 -0.000118
-N 2.401469 -0.088837 -0.000592
+<nowiki>C -2.503612 0.478566 0.000209</nowiki>
-N 3.345679 0.550655 0.000510
+<nowiki>H -1.697081 2.476945 -0.000262</nowiki>
+<nowiki>H 0.660836 1.732611 -0.000583</nowiki>
+<nowiki>H -0.625075 -2.366101 0.000256</nowiki>
+<nowiki>H -3.003949 -1.618779 0.000618</nowiki>
+<nowiki>H -3.540015 0.809798 0.000345</nowiki>
+<nowiki>N 1.466981 -0.888115 -0.000118</nowiki>
+<nowiki>N 2.401469 -0.088837 -0.000592</nowiki>
+<nowiki>N 3.345679 0.550655 0.000510</nowiki>