source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scfsto2gcs.out

Candidate_v1.6.1
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: 8.6 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@n118
7 Start Time: Sun Jan 9 18:48:16 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): 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): 6 2
73 Maximum orthogonalization residual = 2.15416
74 Minimum orthogonalization residual = 0.263731
75 The number of electrons in the projected density = 9.97022
76
77 docc = [ 4 1 ]
78 nbasis = 8
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scfsto2gcs
85 restart_file = basis1_nh3scfsto2gcs.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 = 13487 bytes
100 integral cache = 31985937 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 802 integrals
104 iter 1 energy = -53.8257252144 delta = 6.00860e-01
105 802 integrals
106 iter 2 energy = -53.8295016554 delta = 2.05186e-02
107 802 integrals
108 iter 3 energy = -53.8295703072 delta = 3.58779e-03
109 802 integrals
110 iter 4 energy = -53.8295763331 delta = 1.21928e-03
111 802 integrals
112 iter 5 energy = -53.8295771990 delta = 6.68806e-04
113 802 integrals
114 iter 6 energy = -53.8295771995 delta = 1.20820e-05
115 802 integrals
116 iter 7 energy = -53.8295771995 delta = 4.88308e-07
117 802 integrals
118 iter 8 energy = -53.8295771995 delta = 3.06781e-08
119
120 HOMO is 4 A' = -0.318850
121 LUMO is 5 A' = 0.642486
122
123 total scf energy = -53.8295771995
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 N 0.0084740056 -0.0584723194 -0.0000000000
129 2 H 0.0065744521 0.0183641394 -0.0151628706
130 3 H 0.0065744521 0.0183641394 0.0151628706
131 4 H -0.0216229098 0.0217440406 0.0000000000
132Value of the MolecularEnergy: -53.8295771995
133
134
135 Gradient of the MolecularEnergy:
136 1 -0.0233847140
137 2 -0.0056651521
138 3 -0.0368303199
139 4 0.0000223025
140
141 Function Parameters:
142 value_accuracy = 2.678290e-09 (1.000000e-08) (computed)
143 gradient_accuracy = 2.678290e-07 (1.000000e-06) (computed)
144 hessian_accuracy = 0.000000e+00 (1.000000e-04)
145
146 Molecular Coordinates:
147 IntMolecularCoor Parameters:
148 update_bmat = no
149 scale_bonds = 1.0000000000
150 scale_bends = 1.0000000000
151 scale_tors = 1.0000000000
152 scale_outs = 1.0000000000
153 symmetry_tolerance = 1.000000e-05
154 simple_tolerance = 1.000000e-03
155 coordinate_tolerance = 1.000000e-07
156 have_fixed_values = 0
157 max_update_steps = 100
158 max_update_disp = 0.500000
159 have_fixed_values = 0
160
161 Molecular formula: H3N
162 molecule<Molecule>: (
163 symmetry = cs
164 unit = "angstrom"
165 { n atoms geometry }={
166 1 N [ 0.0000000000 0.2523658570 0.0000000000]
167 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
168 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
169 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
170 }
171 )
172 Atomic Masses:
173 14.00307 1.00783 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.01475 1 2 N-H
177 STRE s2 1.01475 1 3 N-H
178 STRE s3 1.01000 1 4 N-H
179 Bends:
180 BEND b1 108.72635 2 1 3 H-N-H
181 BEND b2 109.95245 2 1 4 H-N-H
182 BEND b3 109.95245 3 1 4 H-N-H
183 Out of Plane:
184 OUT o1 54.75160 2 1 3 4 H-N-H-H
185 OUT o2 -54.75160 3 1 2 4 H-N-H-H
186 OUT o3 54.14939 4 1 2 3 H-N-H-H
187
188 SymmMolecularCoor Parameters:
189 change_coordinates = no
190 transform_hessian = yes
191 max_kappa2 = 10.000000
192
193 GaussianBasisSet:
194 nbasis = 8
195 nshell = 5
196 nprim = 10
197 name = "STO-2G"
198 Natural Population Analysis:
199 n atom charge ne(S) ne(P)
200 1 N -0.358666 3.412219 3.946447
201 2 H 0.119136 0.880864
202 3 H 0.119136 0.880864
203 4 H 0.120394 0.879606
204
205 SCF Parameters:
206 maxiter = 40
207 density_reset_frequency = 10
208 level_shift = 0.000000
209
210 CLSCF Parameters:
211 charge = 0.0000000000
212 ndocc = 5
213 docc = [ 4 1 ]
214
215 The following keywords in "basis1_nh3scfsto2gcs.in" were ignored:
216 mpqc:mole:guess_wavefunction:multiplicity
217 mpqc:mole:multiplicity
218
219 CPU Wall
220mpqc: 0.10 0.11
221 NAO: 0.00 0.00
222 calc: 0.03 0.02
223 compute gradient: 0.01 0.01
224 nuc rep: 0.00 0.00
225 one electron gradient: 0.00 0.00
226 overlap gradient: 0.00 0.00
227 two electron gradient: 0.01 0.00
228 contribution: 0.00 0.00
229 start thread: 0.00 0.00
230 stop thread: 0.00 0.00
231 setup: 0.01 0.00
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.00 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.00
239 start thread: 0.00 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246 input: 0.07 0.08
247 vector: 0.02 0.02
248 density: 0.00 0.00
249 evals: 0.00 0.00
250 extrap: 0.00 0.00
251 fock: 0.02 0.01
252 accum: 0.00 0.00
253 ao_gmat: 0.02 0.00
254 start thread: 0.02 0.00
255 stop thread: 0.00 0.00
256 init pmax: 0.00 0.00
257 local data: 0.00 0.00
258 setup: 0.00 0.00
259 sum: 0.00 0.00
260 symm: 0.00 0.00
261
262 End Time: Sun Jan 9 18:48:16 2005
263
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