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water-test2.orca
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water-test2.orca
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-------------------
ELECTRONIC G-MATRIX
-------------------
The g-matrix:
2.0055600 -0.0000785 0.0009609
-0.0000448 2.0060101 0.0008908
0.0009585 0.0008655 2.0028950
gel 2.0023193 2.0023193 2.0023193
gRMC -0.0003055 -0.0003055 -0.0003055
gDSO(tot) 0.0002036 0.0002881 0.0001581
gPSO(tot) 0.0001659 0.0034721 0.0041360
---------- ---------- ----------
g(tot) 2.0023833 2.0057740 2.0063079 iso= 2.0048217
Delta-g 0.0000640 0.0034547 0.0039886 iso= 0.0025024
Orientation:
X -0.2855283 -0.8952603 -0.3420272
Y -0.2301241 0.4104892 -0.8823500
Z 0.9303314 -0.1732272 -0.3232273
Notes: (1) The principal values are square roots of the eigenvalues of gT*g
(2) Orientations are eigenvectors of gT*g
(3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
-----------------------------------------
ELECTRIC AND MAGNETIC HYPERFINE STRUCTURE
-----------------------------------------
-----------------------------------------------------------
Nucleus 0N : A:ISTP= 14 I= 1.0 P= 38.5677 MHz/au**3
Q:ISTP= 14 I= 1.0 Q= 0.0193 barn
-----------------------------------------------------------
Raw HFC matrix (all values in MHz):
8.3126 4.9328 -20.0027
4.9328 6.1253 -16.0639
-20.0027 -16.0639 66.9122
-----------------------------------------------------------
Nucleus 11H : A:ISTP= 1 I= 0.5 P=533.5514 MHz/au**3
Q:ISTP= 2 I= 1.0 Q= 0.0029 barn
-----------------------------------------------------------
Raw HFC matrix (all values in MHz):
0.3856 -0.4518 -0.0070
-0.4518 -0.0268 0.0090
-0.0070 0.0090 -0.3431