1
1
******************************************************************************
2
tstart called on tool.chemistry.gatech.edu
3
Mon Aug 25 11:19:43 2003
10
LABEL = cc-pVDZ UHF DBOC for F2+
15
-Geometry before Center-of-Mass shift (a.u.):
17
------------ ----------------- ----------------- -----------------
18
FLUORINE 0.000000000000 0.000000000000 0.000000000000
19
FLUORINE 0.000000000000 0.000000000000 2.456643785153
22
-Rotational constants (cm-1) :
23
A = ********** B = 1.05008 C = 1.05008
24
It is a linear molecule.
26
-Geometry after Center-of-Mass shift and reorientation (a.u.):
28
------------ ----------------- ----------------- -----------------
29
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
30
FLUORINE 0.000000000000 0.000000000000 1.228321892576
33
-SYMMETRY INFORMATION:
34
Computational point group is D2h
35
Number of irr. rep. = 8
37
Number of unique atoms = 1
42
-Basis set on unique center 1:
43
( (S ( 14710.00000000 0.00072100)
44
( 2207.00000000 0.00555300)
45
( 502.80000000 0.02826700)
46
( 142.60000000 0.10644400)
47
( 46.47000000 0.28681400)
48
( 16.70000000 0.44864100)
49
( 6.35600000 0.26476100)
50
( 1.31600000 0.01533300)
51
( 0.38970000 -0.00233200) )
52
(S ( 14710.00000000 -0.00016500)
53
( 2207.00000000 -0.00130800)
54
( 502.80000000 -0.00649500)
55
( 142.60000000 -0.02669100)
56
( 46.47000000 -0.07369000)
57
( 16.70000000 -0.17077600)
58
( 6.35600000 -0.11232700)
59
( 1.31600000 0.56281400)
60
( 0.38970000 0.56877800) )
61
(S ( 0.38970000 1.00000000) )
62
(P ( 22.67000000 0.04487800)
63
( 4.97700000 0.23571800)
64
( 1.34700000 0.50852100)
65
( 0.34710000 0.45812000) )
66
(P ( 0.34710000 1.00000000) )
67
(D ( 1.64000000 1.00000000) )
71
-BASIS SET INFORMATION:
72
Total number of shells = 12
73
Number of primitives = 25
89
-Unique atoms in the canonical coordinate system (a.u.):
91
------------ ----------------- ----------------- -----------------
92
FLUORINE 0.000000000000 0.000000000000 1.228321892576
95
-Geometry in the canonical coordinate system (a.u.):
97
------------ ----------------- ----------------- -----------------
98
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
99
FLUORINE 0.000000000000 0.000000000000 1.228321892576
102
-Geometry in the canonical coordinate system (Angstrom):
104
------------ ----------------- ----------------- -----------------
105
FLUORINE 0.000000000000 0.000000000000 -0.650000000000
106
FLUORINE 0.000000000000 0.000000000000 0.650000000000
109
-Geometry in the reference coordinate system (a.u.):
111
------------ ----------------- ----------------- -----------------
112
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
113
FLUORINE 0.000000000000 0.000000000000 1.228321892576
116
--------------------------------------------------------------------------
118
Nuclear Repulsion Energy (a.u.) = 32.971813206923
120
-The Interatomic Distances in angstroms:
125
2 1.3000000 0.0000000
128
******************************************************************************
129
tstop called on tool.chemistry.gatech.edu
130
Mon Aug 25 11:19:43 2003
132
user time = 0.12 seconds = 0.00 minutes
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system time = 0.04 seconds = 0.00 minutes
134
total time = 0 seconds = 0.00 minutes
135
******************************************************************************
136
tstart called on tool.chemistry.gatech.edu
137
Mon Aug 25 11:19:43 2003
139
--------------------------------------------
140
CINTS: An integrals program written in C
141
Justin T. Fermann and Edward F. Valeev
142
--------------------------------------------
147
Integral tolerance = 1e-15
148
Max. memory to use = 2500000 double words
149
Number of threads = 1
150
LIBINT's real type length = 64 bit
152
-CALCULATION CONSTANTS:
153
Label = cc-pVDZ UHF DBOC for F2+
155
Number of atomic orbitals = 30
156
Number of symmetry orbitals = 28
157
Maximum AM in the basis = 2
159
-SYMMETRY INFORMATION;
160
Computational point group = D2h
162
Wrote 10381 two-electron integrals to IWL file 33
164
******************************************************************************
165
tstop called on tool.chemistry.gatech.edu
166
Mon Aug 25 11:19:44 2003
168
user time = 0.75 seconds = 0.01 minutes
169
system time = 0.03 seconds = 0.00 minutes
170
total time = 1 seconds = 0.02 minutes
171
******************************************************************************
172
tstart called on tool.chemistry.gatech.edu
173
Mon Aug 25 11:19:44 2003
176
------------------------------------------
178
CSCF3.0: An SCF program written in C
180
Written by too many people to mention here
182
------------------------------------------
184
Cannot check consistency of the multiplicity
186
and number of electrons, double check
189
label = cc-pVDZ UHF DBOC for F2+
200
nuclear repulsion energy 32.9718132069231
201
first run, so defaulting to core-hamiltonian guess
203
level shift = 0.100000
204
diis scale factor = 1.000000
205
iterations before extrapolation = 0
206
6 error matrices will be kept
208
keeping integrals in 54528 bytes of core
210
The lowest eigenvalue of the overlap matrix was 3.988145e-02
213
Using DOCC and SOCC to
214
determine occupations
217
Symmetry block: Ag B1g B2g B3g Au B1u B2u B3u
218
DOCC: 3 0 1 1 0 2 0 1
219
SOCC: 0 0 0 0 0 0 1 0
221
reading integrals in the IWL format from files 33,35,36,37
223
2851 integrals written to file92 in 1 buffers
224
0 integrals written to file93 in 1 buffers
225
wrote 0 integrals to file92
227
iter total energy delta E delta P diiser
228
1 -189.7443209996 2.227161e+02 0.000000e+00 0.000000e+00
229
2 -197.0060787258 7.261758e+00 1.048204e-01 9.463604e-01
230
3 -197.8587755098 8.526968e-01 1.778801e-02 5.505185e-01
231
4 -197.9040934440 4.531793e-02 3.831848e-03 1.041546e-01
232
5 -197.9050389831 9.455391e-04 5.565601e-04 1.871515e-02
233
6 -197.9050779700 3.898692e-05 1.171944e-04 3.350798e-03
234
7 -197.9050784371 4.670390e-07 1.040106e-05 5.286242e-04
235
8 -197.9050784839 4.681229e-08 4.456967e-06 1.227446e-04
236
9 -197.9050784865 2.675620e-09 9.537056e-07 2.331237e-05
237
10 -197.9050784871 5.643130e-10 5.392995e-07 1.151683e-05
238
11 -197.9050784871 2.538059e-11 9.038796e-08 2.855015e-06
239
12 -197.9050784871 3.211653e-12 2.646106e-08 1.154955e-06
240
13 -197.9050784871 9.379164e-13 2.104050e-08 5.297410e-07
241
14 -197.9050784871 2.842171e-14 2.353381e-09 5.647418e-08
242
15 -197.9050784871 0.000000e+00 2.759903e-10 5.819391e-09
243
16 -197.9050784871 0.000000e+00 4.212246e-11 1.067114e-09
244
17 -197.9050784871 0.000000e+00 1.520008e-11 2.858911e-10
245
18 -197.9050784871 -2.842171e-14 1.747082e-12 4.312288e-11
246
19 -197.9050784871 2.842171e-14 3.524992e-13 9.242753e-12
247
20 -197.9050784871 -2.842171e-14 5.611194e-14 9.854496e-13
248
21 -197.9050784871 0.000000e+00 1.479076e-14 5.223642e-13
249
22 -197.9050784871 0.000000e+00 3.400326e-15 2.270042e-13
251
Orbital energies (a.u.):
253
Alpha Occupied orbitals
254
1Ag -26.993450 1B1u -26.993097 2Ag -2.395379
255
2B1u -2.008077 1B2u -1.411122 1B3u -1.352817
256
3Ag -1.295347 1B3g -1.225883 1B2g -1.164526
258
Alpha Unoccupied orbitals
259
3B1u -0.322990 2B2u 0.829098 2B3u 0.867910
260
4B1u 0.908224 2B3g 1.030515 2B2g 1.063013
261
4Ag 1.125297 5Ag 1.327151 5B1u 1.891631
262
6Ag 2.967146 3B2u 2.984827 3B3u 3.025709
263
1B1g 3.300411 7Ag 3.302402 1Au 3.407132
264
6B1u 3.407165 3B3g 3.782723 3B2g 3.826090
267
Beta Occupied orbitals
268
1Ag -26.966470 1B1u -26.966315 2Ag -2.287025
269
2B1u -1.915987 1B3u -1.325516 3Ag -1.272989
270
1B2g -1.136734 1B3g -0.899086
272
Beta Unoccupied orbitals
273
1B2u -0.732124 3B1u -0.289088 2B3u 0.881104
274
4B1u 0.917561 2B2u 0.944351 2B2g 1.072264
275
2B3g 1.114131 4Ag 1.138065 5Ag 1.360652
276
5B1u 1.912132 6Ag 3.001683 3B3u 3.033863
277
3B2u 3.066068 1B1g 3.377381 7Ag 3.378484
278
1Au 3.474725 6B1u 3.474911 3B2g 3.835130
279
3B3g 3.846828 7B1u 4.788235
282
SCF total energy = -197.905078487135
283
kinetic energy = 198.461326730524
284
nuc. attr. energy = -532.605288923875
285
elec. rep. energy = 136.238883706216
286
potential energy = -396.366405217659
287
virial theorem = 2.002810682008
288
wavefunction norm = 1.000000000000
289
<S^2> = 0.006448082526
290
******************************************************************************
291
tstop called on tool.chemistry.gatech.edu
292
Mon Aug 25 11:19:44 2003
294
user time = 0.03 seconds = 0.00 minutes
295
system time = 0.02 seconds = 0.00 minutes
296
total time = 0 seconds = 0.00 minutes
297
******************************************************************************
298
tstart called on tool.chemistry.gatech.edu
299
Mon Aug 25 11:19:44 2003
2
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:38:54 2008
4
-----------------------------------------------------------------------
5
PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a UHF SCF Diagonal Born-Oppenheimer Correction (DBOC) computation.
15
The following programs will be executed:
21
******************************************************************************
22
tstart called on augustus.chemistry.gatech.edu
23
Wed Mar 12 18:38:54 2008
29
LABEL = cc-pVDZ UHF DBOC for F2+
34
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
35
Coordinates after reading z-matrices
39
1 0.0000000 0.0000000 0.0000000
40
2 0.0000000 0.0000000 2.4566438
42
-Geometry before Center-of-Mass shift (a.u.):
44
------------ ----------------- ----------------- -----------------
45
FLUORINE 0.000000000000 0.000000000000 0.000000000000
46
FLUORINE 0.000000000000 0.000000000000 2.456643785153
49
-Rotational constants (cm-1) :
50
A = ********** B = 1.05008 C = 1.05008
51
It is a linear molecule.
53
-Geometry after Center-of-Mass shift and reorientation (a.u.):
55
------------ ----------------- ----------------- -----------------
56
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
57
FLUORINE 0.000000000000 0.000000000000 1.228321892576
60
-SYMMETRY INFORMATION:
61
Computational point group is D2h
62
Number of irr. rep. = 8
64
Number of unique atoms = 1
69
-Basis set on unique center 1:
70
( (S ( 14710.00000000 0.00072100)
71
( 2207.00000000 0.00555300)
72
( 502.80000000 0.02826700)
73
( 142.60000000 0.10644400)
74
( 46.47000000 0.28681400)
75
( 16.70000000 0.44864100)
76
( 6.35600000 0.26476100)
77
( 1.31600000 0.01533300)
78
( 0.38970000 -0.00233200) )
79
(S ( 14710.00000000 -0.00016500)
80
( 2207.00000000 -0.00130800)
81
( 502.80000000 -0.00649500)
82
( 142.60000000 -0.02669100)
83
( 46.47000000 -0.07369000)
84
( 16.70000000 -0.17077600)
85
( 6.35600000 -0.11232700)
86
( 1.31600000 0.56281400)
87
( 0.38970000 0.56877800) )
88
(S ( 0.38970000 1.00000000) )
89
(P ( 22.67000000 0.04487800)
90
( 4.97700000 0.23571800)
91
( 1.34700000 0.50852100)
92
( 0.34710000 0.45812000) )
93
(P ( 0.34710000 1.00000000) )
94
(D ( 1.64000000 1.00000000) )
98
-BASIS SET INFORMATION:
99
Total number of shells = 12
100
Number of primitives = 25
116
-Unique atoms in the canonical coordinate system (a.u.):
118
------------ ----------------- ----------------- -----------------
119
FLUORINE 0.000000000000 0.000000000000 1.228321892576
122
-Geometry in the canonical coordinate system (a.u.):
124
------------ ----------------- ----------------- -----------------
125
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
126
FLUORINE 0.000000000000 0.000000000000 1.228321892576
129
-Geometry in the canonical coordinate system (Angstrom):
131
------------ ----------------- ----------------- -----------------
132
FLUORINE 0.000000000000 0.000000000000 -0.650000000000
133
FLUORINE 0.000000000000 0.000000000000 0.650000000000
136
-Geometry in the reference coordinate system (a.u.):
138
------------ ----------------- ----------------- -----------------
139
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
140
FLUORINE 0.000000000000 0.000000000000 1.228321892576
143
--------------------------------------------------------------------------
145
Nuclear Repulsion Energy (a.u.) = 32.971813206923
147
-The Interatomic Distances in angstroms:
152
2 1.3000000 0.0000000
154
Note: To print *all* bond angles, out-of-plane
155
angles, and torsion angles set print = 3
158
******************************************************************************
159
tstop called on augustus.chemistry.gatech.edu
160
Wed Mar 12 18:38:54 2008
162
user time = 0.03 seconds = 0.00 minutes
163
system time = 0.00 seconds = 0.00 minutes
164
total time = 0 seconds = 0.00 minutes
165
******************************************************************************
166
tstart called on augustus.chemistry.gatech.edu
167
Wed Mar 12 18:38:54 2008
173
LABEL = cc-pVDZ UHF DBOC for F2+
178
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
179
Coordinates after reading z-matrices
183
1 0.0000000 0.0000000 0.0000000
184
2 0.0000000 0.0000000 2.4566438
186
-Geometry before Center-of-Mass shift (a.u.):
188
------------ ----------------- ----------------- -----------------
189
FLUORINE 0.000000000000 0.000000000000 0.000000000000
190
FLUORINE 0.000000000000 0.000000000000 2.456643785153
193
-Rotational constants (cm-1) :
194
A = ********** B = 1.05008 C = 1.05008
195
It is a linear molecule.
197
-Geometry after Center-of-Mass shift and reorientation (a.u.):
199
------------ ----------------- ----------------- -----------------
200
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
201
FLUORINE 0.000000000000 0.000000000000 1.228321892576
204
-SYMMETRY INFORMATION:
205
Computational point group is D2h
206
Number of irr. rep. = 8
208
Number of unique atoms = 1
213
-Basis set on unique center 1:
214
( (S ( 14710.00000000 0.00072100)
215
( 2207.00000000 0.00555300)
216
( 502.80000000 0.02826700)
217
( 142.60000000 0.10644400)
218
( 46.47000000 0.28681400)
219
( 16.70000000 0.44864100)
220
( 6.35600000 0.26476100)
221
( 1.31600000 0.01533300)
222
( 0.38970000 -0.00233200) )
223
(S ( 14710.00000000 -0.00016500)
224
( 2207.00000000 -0.00130800)
225
( 502.80000000 -0.00649500)
226
( 142.60000000 -0.02669100)
227
( 46.47000000 -0.07369000)
228
( 16.70000000 -0.17077600)
229
( 6.35600000 -0.11232700)
230
( 1.31600000 0.56281400)
231
( 0.38970000 0.56877800) )
232
(S ( 0.38970000 1.00000000) )
233
(P ( 22.67000000 0.04487800)
234
( 4.97700000 0.23571800)
235
( 1.34700000 0.50852100)
236
( 0.34710000 0.45812000) )
237
(P ( 0.34710000 1.00000000) )
238
(D ( 1.64000000 1.00000000) )
242
-BASIS SET INFORMATION:
243
Total number of shells = 12
244
Number of primitives = 25
260
-Unique atoms in the canonical coordinate system (a.u.):
262
------------ ----------------- ----------------- -----------------
263
FLUORINE 0.000000000000 0.000000000000 1.228321892576
266
-Geometry in the canonical coordinate system (a.u.):
268
------------ ----------------- ----------------- -----------------
269
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
270
FLUORINE 0.000000000000 0.000000000000 1.228321892576
273
-Geometry in the canonical coordinate system (Angstrom):
275
------------ ----------------- ----------------- -----------------
276
FLUORINE 0.000000000000 0.000000000000 -0.650000000000
277
FLUORINE 0.000000000000 0.000000000000 0.650000000000
280
-Geometry in the reference coordinate system (a.u.):
282
------------ ----------------- ----------------- -----------------
283
FLUORINE 0.000000000000 0.000000000000 -1.228321892576
284
FLUORINE 0.000000000000 0.000000000000 1.228321892576
287
--------------------------------------------------------------------------
289
Nuclear Repulsion Energy (a.u.) = 32.971813206923
291
-The Interatomic Distances in angstroms:
296
2 1.3000000 0.0000000
298
Note: To print *all* bond angles, out-of-plane
299
angles, and torsion angles set print = 3
302
******************************************************************************
303
tstop called on augustus.chemistry.gatech.edu
304
Wed Mar 12 18:38:54 2008
306
user time = 0.03 seconds = 0.00 minutes
307
system time = 0.01 seconds = 0.00 minutes
308
total time = 0 seconds = 0.00 minutes
309
******************************************************************************
310
tstart called on augustus.chemistry.gatech.edu
311
Wed Mar 12 18:38:54 2008
301
313
----------------------------------------------
302
314
DBOC: diagonal Born-Oppenheimer correction
303
315
evaluation by numerical differentiation
304
316
----------------------------------------------
320
9 0.0000000000 0.0000000000 -1.2283218926
321
9 0.0000000000 0.0000000000 1.2283218926
308
325
Label = cc-pVDZ UHF DBOC for F2+
326
# of disp. per coord = 2
327
Displacement size = 0.000500 a.u.
328
Wave function = UHF SCF
331
Number of threads = 1
309
332
sizeof(double) = 8
310
sizeof(long double) = 12
333
sizeof(long double) = 16
311
334
sizeof(FLOAT) = 8
313
Displacement size = 0.000500 a.u.
314
Wave function = UHF SCF
316
Makeing displacements along all cartesian degrees of freedom
336
Cartesian displacements:
337
atom 2 x symm degen 2.0
339
atom 2 y symm degen 2.0
341
atom 2 z nonsymm degen 2.0
318
343
By default, using the most abundant isotope for each element
322
9 0.0000000000 0.0000000000 -1.2283218926
323
9 0.0000000000 0.0000000000 1.2283218926
325
E(DBOC) = 0.005189415145372 a.u.
326
E(DBOC) = 1138.94498 cm^{-1}
345
<d2/dx2> = -59.277812162417121
346
DBOC contribution = 0.0017120949 a.u.
348
<d2/dx2> = -59.903946935335739
349
DBOC contribution = 0.0017301793 a.u.
351
<d2/dx2> = -60.491207490631638
352
DBOC contribution = 0.0017471409 a.u.
354
E(DBOC) = 0.005189415138619 a.u.
355
E(DBOC) = 1138.94497 cm^{-1}
328
357
******************************************************************************
329
tstop called on tool.chemistry.gatech.edu
330
Mon Aug 25 11:19:56 2003
332
user time = 0.08 seconds = 0.00 minutes
333
system time = 0.03 seconds = 0.00 minutes
334
total time = 12 seconds = 0.20 minutes
358
tstop called on augustus.chemistry.gatech.edu
359
Wed Mar 12 18:38:59 2008
361
user time = 0.01 seconds = 0.00 minutes
362
system time = 0.01 seconds = 0.00 minutes
363
total time = 5 seconds = 0.08 minutes
365
--------------------------
366
PSI3 Computation Completed
367
--------------------------
369
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:38:59 2008
371
Total PSI3 wall time 5 seconds = 0.08 minutes
372
******************************************************************************
b'\\ No newline at end of file'