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ndattanindattani
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+more to 12546, try more things but end 4 the day
1 parent 7705ce3 commit 918b0b7

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+15040
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lines changed

‎12546/inp.GssOrb ‎12546/Answer/STO-3G/inp.GssOrb

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*BC:HOST gra-login1 PID 2076 DATE Sun Mar 10 13:19:11 2024
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*BC:HOST gra-login1 PID 32134 DATE Sun Mar 10 16:16:56 2024
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‎12546/Answer/STO-3G/inp.UhfOrb

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#INPORB 2.2
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-6.65373370946241E-01 1.46559605715649E-02 -1.07949211911880E-01 1.11191153445231E-01 -2.81600845400319E-18
178+
3.45200998020738E-01 -1.38412488820221E-01 -1.12436232661336E-01 8.62572490775954E-01 7.33663928323556E-01
179+
-1.18612148474662E-17 -5.14472104720400E-01
180+
#OCC
181+
* OCCUPATION NUMBERS
182+
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
183+
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
184+
1.00000000000000E+00 1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
185+
0.00000000000000E+00 0.00000000000000E+00
186+
#UOCC
187+
* Beta OCCUPATION NUMBERS
188+
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
189+
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
190+
1.00000000000000E+00 1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
191+
0.00000000000000E+00 0.00000000000000E+00
192+
#OCHR
193+
* OCCUPATION NUMBERS (HUMAN-READABLE)
194+
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
195+
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
196+
#UOCHR
197+
* Beta OCCUPATION NUMBERS (HUMAN-READABLE)
198+
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
199+
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
200+
#ONE
201+
* ONE ELECTRON ENERGIES
202+
-2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
203+
-3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
204+
#UONE
205+
* Beta ONE ELECTRON ENERGIES
206+
-2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
207+
-3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
208+
#INDEX
209+
* 1234567890
210+
0 iiiiiiiiii
211+
1 iisssss

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