source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scf321ppgcs.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: 8.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n108
7 Start Time: Sun Jan 9 18:47:23 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/3-21PPg.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): 6 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
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 = 20487 bytes
45 integral cache = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 16 6
73 Maximum orthogonalization residual = 5.95121
74 Minimum orthogonalization residual = 0.0155083
75 The number of electrons in the projected density = 9.97544
76
77 docc = [ 4 1 ]
78 nbasis = 22
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scf321ppgcs
85 restart_file = basis1_nh3scf321ppgcs.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 = 28243 bytes
100 integral cache = 31967709 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 25558 integrals
104 iter 1 energy = -55.8060783401 delta = 1.73738e-01
105 25558 integrals
106 iter 2 energy = -55.8797184435 delta = 2.57013e-02
107 25558 integrals
108 iter 3 energy = -55.8887218388 delta = 8.54555e-03
109 25554 integrals
110 iter 4 energy = -55.8905116043 delta = 3.37241e-03
111 25554 integrals
112 iter 5 energy = -55.8909704357 delta = 2.60254e-03
113 25558 integrals
114 iter 6 energy = -55.8909801711 delta = 3.79500e-04
115 25558 integrals
116 iter 7 energy = -55.8909804023 delta = 5.85148e-05
117 25558 integrals
118 iter 8 energy = -55.8909804241 delta = 2.21674e-05
119 25554 integrals
120 iter 9 energy = -55.8909804253 delta = 4.86628e-06
121 25558 integrals
122 iter 10 energy = -55.8909804255 delta = 1.67665e-06
123 25558 integrals
124 iter 11 energy = -55.8909804255 delta = 6.43729e-08
125
126 HOMO is 4 A' = -0.416262
127 LUMO is 5 A' = 0.042299
128
129 total scf energy = -55.8909804255
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 N 0.0061264424 0.0199545312 0.0000000000
135 2 H -0.0035270830 -0.0073218296 0.0026793025
136 3 H -0.0035270830 -0.0073218296 -0.0026793025
137 4 H 0.0009277235 -0.0053108719 -0.0000000000
138Value of the MolecularEnergy: -55.8909804255
139
140
141 Gradient of the MolecularEnergy:
142 1 0.0081666507
143 2 -0.0040831548
144 3 0.0072317797
145 4 -0.0003068478
146
147 Function Parameters:
148 value_accuracy = 8.957957e-09 (1.000000e-08) (computed)
149 gradient_accuracy = 8.957957e-07 (1.000000e-06) (computed)
150 hessian_accuracy = 0.000000e+00 (1.000000e-04)
151
152 Molecular Coordinates:
153 IntMolecularCoor Parameters:
154 update_bmat = no
155 scale_bonds = 1.0000000000
156 scale_bends = 1.0000000000
157 scale_tors = 1.0000000000
158 scale_outs = 1.0000000000
159 symmetry_tolerance = 1.000000e-05
160 simple_tolerance = 1.000000e-03
161 coordinate_tolerance = 1.000000e-07
162 have_fixed_values = 0
163 max_update_steps = 100
164 max_update_disp = 0.500000
165 have_fixed_values = 0
166
167 Molecular formula: H3N
168 molecule<Molecule>: (
169 symmetry = cs
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 N [ 0.0000000000 0.2523658570 0.0000000000]
173 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
174 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
175 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
176 }
177 )
178 Atomic Masses:
179 14.00307 1.00783 1.00783 1.00783
180
181 Bonds:
182 STRE s1 1.01475 1 2 N-H
183 STRE s2 1.01475 1 3 N-H
184 STRE s3 1.01000 1 4 N-H
185 Bends:
186 BEND b1 108.72635 2 1 3 H-N-H
187 BEND b2 109.95245 2 1 4 H-N-H
188 BEND b3 109.95245 3 1 4 H-N-H
189 Out of Plane:
190 OUT o1 54.75160 2 1 3 4 H-N-H-H
191 OUT o2 -54.75160 3 1 2 4 H-N-H-H
192 OUT o3 54.14939 4 1 2 3 H-N-H-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 22
201 nshell = 13
202 nprim = 19
203 name = "3-21++G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 N -1.139085 3.491694 4.647391
207 2 H 0.379401 0.620599
208 3 H 0.379401 0.620599
209 4 H 0.380283 0.619717
210
211 SCF Parameters:
212 maxiter = 40
213 density_reset_frequency = 10
214 level_shift = 0.000000
215
216 CLSCF Parameters:
217 charge = 0.0000000000
218 ndocc = 5
219 docc = [ 4 1 ]
220
221 The following keywords in "basis1_nh3scf321ppgcs.in" were ignored:
222 mpqc:mole:guess_wavefunction:multiplicity
223 mpqc:mole:multiplicity
224
225 CPU Wall
226mpqc: 0.22 0.23
227 NAO: 0.01 0.02
228 calc: 0.13 0.12
229 compute gradient: 0.04 0.04
230 nuc rep: 0.00 0.00
231 one electron gradient: 0.00 0.01
232 overlap gradient: 0.00 0.00
233 two electron gradient: 0.04 0.03
234 contribution: 0.03 0.02
235 start thread: 0.03 0.02
236 stop thread: 0.00 0.00
237 setup: 0.01 0.01
238 vector: 0.09 0.08
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.02 0.01
242 fock: 0.05 0.06
243 accum: 0.00 0.00
244 ao_gmat: 0.04 0.04
245 start thread: 0.04 0.04
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.01 0.00
249 setup: 0.00 0.01
250 sum: 0.00 0.00
251 symm: 0.00 0.01
252 input: 0.08 0.09
253 vector: 0.02 0.02
254 density: 0.00 0.00
255 evals: 0.01 0.00
256 extrap: 0.00 0.00
257 fock: 0.00 0.01
258 accum: 0.00 0.00
259 ao_gmat: 0.00 0.00
260 start thread: 0.00 0.00
261 stop thread: 0.00 0.00
262 init pmax: 0.00 0.00
263 local data: 0.00 0.00
264 setup: 0.00 0.00
265 sum: 0.00 0.00
266 symm: 0.00 0.00
267
268 End Time: Sun Jan 9 18:47:23 2005
269
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