source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_ph3scfsto2gcs.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 8.5 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n102
7 Start Time: Sun Jan 9 18:48:49 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 9 3
33 Maximum orthogonalization residual = 1.97637
34 Minimum orthogonalization residual = 0.273929
35 docc = [ 7 2 ]
36 nbasis = 12
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 18.1371373021
47
48 3634 integrals
49 iter 1 energy = -338.3388187808 delta = 6.57476e-01
50 3622 integrals
51 iter 2 energy = -338.6241201908 delta = 1.66433e-01
52 3634 integrals
53 iter 3 energy = -338.6296004108 delta = 2.56912e-02
54 3634 integrals
55 iter 4 energy = -338.6301007379 delta = 1.05465e-02
56 3634 integrals
57 iter 5 energy = -338.6301095294 delta = 1.34679e-03
58 3632 integrals
59 iter 6 energy = -338.6301096873 delta = 1.87478e-04
60 3634 integrals
61 iter 7 energy = -338.6301097181 delta = 3.97256e-06
62
63 HOMO is 7 A' = -0.273200
64 LUMO is 3 A" = 0.524454
65
66 total scf energy = -338.6301097181
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 9 3
73 Maximum orthogonalization residual = 2.00593
74 Minimum orthogonalization residual = 0.222843
75 The number of electrons in the projected density = 17.8939
76
77 docc = [ 7 2 ]
78 nbasis = 12
79
80 Molecular formula H3P
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis2_ph3scfsto2gcs
85 restart_file = basis2_ph3scfsto2gcs.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 15965 bytes
100 integral cache = 31982787 bytes
101 nuclear repulsion energy = 18.1371373021
102
103 3634 integrals
104 iter 1 energy = -329.2490541757 delta = 6.52018e-01
105 3634 integrals
106 iter 2 energy = -329.2581483279 delta = 2.76926e-02
107 3630 integrals
108 iter 3 energy = -329.2583904000 delta = 6.44225e-03
109 3634 integrals
110 iter 4 energy = -329.2583972412 delta = 1.88819e-03
111 3634 integrals
112 iter 5 energy = -329.2583973175 delta = 1.36017e-04
113 3634 integrals
114 iter 6 energy = -329.2583973179 delta = 8.15355e-06
115 3634 integrals
116 iter 7 energy = -329.2583973179 delta = 1.09082e-07
117
118 HOMO is 7 A' = -0.306951
119 LUMO is 3 A" = 0.466361
120
121 total scf energy = -329.2583973179
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 P 0.0014178041 -0.0655572025 -0.0000000000
127 2 H 0.0110079468 0.0215474659 -0.0192924461
128 3 H 0.0110079468 0.0215474659 0.0192924461
129 4 H -0.0234336977 0.0224622707 -0.0000000000
130Value of the MolecularEnergy: -329.2583973179
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0384353555
135 2 -0.0011963085
136 3 -0.0386987712
137 4 0.0000553686
138
139 Function Parameters:
140 value_accuracy = 3.303349e-09 (1.000000e-08) (computed)
141 gradient_accuracy = 3.303349e-07 (1.000000e-06) (computed)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1.0000000000
148 scale_bends = 1.0000000000
149 scale_tors = 1.0000000000
150 scale_outs = 1.0000000000
151 symmetry_tolerance = 1.000000e-05
152 simple_tolerance = 1.000000e-03
153 coordinate_tolerance = 1.000000e-07
154 have_fixed_values = 0
155 max_update_steps = 100
156 max_update_disp = 0.500000
157 have_fixed_values = 0
158
159 Molecular formula: H3P
160 molecule<Molecule>: (
161 symmetry = cs
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 P [ -0.0030062008 0.4698128553 0.0000000000]
165 2 H [ -0.6149106543 -0.1558454669 1.0546274364]
166 3 H [ -0.6149106543 -0.1558454669 -1.0546274364]
167 4 H [ 1.2128275196 -0.1581219416 0.0000000000]
168 }
169 )
170 Atomic Masses:
171 30.97376 1.00783 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.37044 1 2 P-H
175 STRE s2 1.37044 1 3 P-H
176 STRE s3 1.36841 1 4 P-H
177 Bends:
178 BEND b1 100.62737 2 1 3 H-P-H
179 BEND b2 100.79065 2 1 4 H-P-H
180 BEND b3 100.79065 3 1 4 H-P-H
181 Out of Plane:
182 OUT o1 73.05249 2 1 3 4 H-P-H-H
183 OUT o2 -73.05249 3 1 2 4 H-P-H-H
184 OUT o3 72.95148 4 1 2 3 H-P-H-H
185
186 SymmMolecularCoor Parameters:
187 change_coordinates = no
188 transform_hessian = yes
189 max_kappa2 = 10.000000
190
191 GaussianBasisSet:
192 nbasis = 12
193 nshell = 6
194 nprim = 12
195 name = "STO-2G"
196 Natural Population Analysis:
197 n atom charge ne(S) ne(P)
198 1 P 0.015079 5.548737 9.436184
199 2 H -0.004879 1.004879
200 3 H -0.004879 1.004879
201 4 H -0.005320 1.005320
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 9
211 docc = [ 7 2 ]
212
213 The following keywords in "basis2_ph3scfsto2gcs.in" were ignored:
214 mpqc:mole:guess_wavefunction:multiplicity
215 mpqc:mole:multiplicity
216
217 CPU Wall
218mpqc: 0.12 0.12
219 NAO: 0.01 0.01
220 calc: 0.03 0.03
221 compute gradient: 0.01 0.01
222 nuc rep: 0.00 0.00
223 one electron gradient: 0.01 0.00
224 overlap gradient: 0.00 0.00
225 two electron gradient: 0.00 0.01
226 contribution: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 setup: 0.00 0.00
230 vector: 0.02 0.02
231 density: 0.00 0.00
232 evals: 0.00 0.00
233 extrap: 0.00 0.00
234 fock: 0.02 0.01
235 accum: 0.00 0.00
236 ao_gmat: 0.01 0.00
237 start thread: 0.01 0.00
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.01 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244 input: 0.08 0.08
245 vector: 0.03 0.03
246 density: 0.01 0.00
247 evals: 0.00 0.00
248 extrap: 0.01 0.00
249 fock: 0.01 0.02
250 accum: 0.00 0.00
251 ao_gmat: 0.01 0.01
252 start thread: 0.01 0.01
253 stop thread: 0.00 0.00
254 init pmax: 0.00 0.00
255 local data: 0.00 0.00
256 setup: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.00 0.00
259
260 End Time: Sun Jan 9 18:48:49 2005
261
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