source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_nh3scf6311ppgsscs.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: 9.1 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@n116
7 Start Time: Sun Jan 9 18:47:10 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/6-311PPgSS.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): 29 14
73 Maximum orthogonalization residual = 7.71491
74 Minimum orthogonalization residual = 0.00284011
75 The number of electrons in the projected density = 9.99622
76
77 docc = [ 4 1 ]
78 nbasis = 43
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_nh3scf6311ppgsscs
85 restart_file = basis1_nh3scf6311ppgsscs.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 = 162983 bytes
100 integral cache = 31821881 bytes
101 nuclear repulsion energy = 11.9274502439
102
103 307969 integrals
104 iter 1 energy = -56.0421020602 delta = 5.98240e-02
105 307973 integrals
106 iter 2 energy = -56.2036538880 delta = 1.88370e-02
107 307973 integrals
108 iter 3 energy = -56.2124772682 delta = 3.96040e-03
109 307973 integrals
110 iter 4 energy = -56.2138848246 delta = 1.70936e-03
111 307969 integrals
112 iter 5 energy = -56.2140815482 delta = 6.61312e-04
113 307969 integrals
114 iter 6 energy = -56.2141040561 delta = 2.64677e-04
115 307973 integrals
116 iter 7 energy = -56.2141047329 delta = 4.75218e-05
117 307969 integrals
118 iter 8 energy = -56.2141048078 delta = 1.47451e-05
119 307973 integrals
120 iter 9 energy = -56.2141048131 delta = 4.42674e-06
121 307969 integrals
122 iter 10 energy = -56.2141048136 delta = 1.87790e-06
123 307969 integrals
124 iter 11 energy = -56.2141048137 delta = 5.18775e-07
125 307973 integrals
126 iter 12 energy = -56.2141048137 delta = 6.48780e-08
127 307969 integrals
128 iter 13 energy = -56.2141048137 delta = 2.43902e-08
129
130 HOMO is 4 A' = -0.419685
131 LUMO is 5 A' = 0.043835
132
133 total scf energy = -56.2141048137
134
135 SCF::compute: gradient accuracy = 1.0000000e-06
136
137 Total Gradient:
138 1 N 0.0060649699 0.0068341764 0.0000000000
139 2 H -0.0084689520 -0.0029715919 0.0114902597
140 3 H -0.0084689520 -0.0029715919 -0.0114902597
141 4 H 0.0108729341 -0.0008909927 0.0000000000
142Value of the MolecularEnergy: -56.2141048137
143
144
145 Gradient of the MolecularEnergy:
146 1 0.0020749051
147 2 -0.0040675461
148 3 0.0227351952
149 4 0.0002487982
150
151 Function Parameters:
152 value_accuracy = 2.298318e-09 (1.000000e-08) (computed)
153 gradient_accuracy = 2.298318e-07 (1.000000e-06) (computed)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecular Coordinates:
157 IntMolecularCoor Parameters:
158 update_bmat = no
159 scale_bonds = 1.0000000000
160 scale_bends = 1.0000000000
161 scale_tors = 1.0000000000
162 scale_outs = 1.0000000000
163 symmetry_tolerance = 1.000000e-05
164 simple_tolerance = 1.000000e-03
165 coordinate_tolerance = 1.000000e-07
166 have_fixed_values = 0
167 max_update_steps = 100
168 max_update_disp = 0.500000
169 have_fixed_values = 0
170
171 Molecular formula: H3N
172 molecule<Molecule>: (
173 symmetry = cs
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 N [ 0.0000000000 0.2523658570 0.0000000000]
177 2 H [ -0.4861505130 -0.0841219570 0.8247168660]
178 3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
179 4 H [ 0.9523010250 -0.0841219570 0.0000000000]
180 }
181 )
182 Atomic Masses:
183 14.00307 1.00783 1.00783 1.00783
184
185 Bonds:
186 STRE s1 1.01475 1 2 N-H
187 STRE s2 1.01475 1 3 N-H
188 STRE s3 1.01000 1 4 N-H
189 Bends:
190 BEND b1 108.72635 2 1 3 H-N-H
191 BEND b2 109.95245 2 1 4 H-N-H
192 BEND b3 109.95245 3 1 4 H-N-H
193 Out of Plane:
194 OUT o1 54.75160 2 1 3 4 H-N-H-H
195 OUT o2 -54.75160 3 1 2 4 H-N-H-H
196 OUT o3 54.14939 4 1 2 3 H-N-H-H
197
198 SymmMolecularCoor Parameters:
199 change_coordinates = no
200 transform_hessian = yes
201 max_kappa2 = 10.000000
202
203 GaussianBasisSet:
204 nbasis = 43
205 nshell = 21
206 nprim = 34
207 name = "6-311++G**"
208 Natural Population Analysis:
209 n atom charge ne(S) ne(P) ne(D)
210 1 N -1.041762 3.476076 4.555301 0.010385
211 2 H 0.347007 0.651783 0.001211
212 3 H 0.347007 0.651783 0.001211
213 4 H 0.347748 0.651052 0.001200
214
215 SCF Parameters:
216 maxiter = 40
217 density_reset_frequency = 10
218 level_shift = 0.000000
219
220 CLSCF Parameters:
221 charge = 0.0000000000
222 ndocc = 5
223 docc = [ 4 1 ]
224
225 The following keywords in "basis1_nh3scf6311ppgsscs.in" were ignored:
226 mpqc:mole:guess_wavefunction:multiplicity
227 mpqc:mole:multiplicity
228
229 CPU Wall
230mpqc: 1.12 1.12
231 NAO: 0.04 0.04
232 calc: 0.98 0.98
233 compute gradient: 0.34 0.33
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.02 0.02
236 overlap gradient: 0.01 0.01
237 two electron gradient: 0.31 0.30
238 contribution: 0.28 0.27
239 start thread: 0.28 0.27
240 stop thread: 0.00 0.00
241 setup: 0.03 0.03
242 vector: 0.64 0.64
243 density: 0.01 0.00
244 evals: 0.00 0.01
245 extrap: 0.00 0.01
246 fock: 0.62 0.60
247 accum: 0.00 0.00
248 ao_gmat: 0.50 0.54
249 start thread: 0.50 0.54
250 stop thread: 0.00 0.00
251 init pmax: 0.00 0.00
252 local data: 0.00 0.01
253 setup: 0.12 0.02
254 sum: 0.00 0.00
255 symm: 0.00 0.03
256 input: 0.10 0.10
257 vector: 0.02 0.02
258 density: 0.00 0.00
259 evals: 0.00 0.00
260 extrap: 0.00 0.00
261 fock: 0.02 0.01
262 accum: 0.00 0.00
263 ao_gmat: 0.01 0.00
264 start thread: 0.01 0.00
265 stop thread: 0.00 0.00
266 init pmax: 0.00 0.00
267 local data: 0.00 0.00
268 setup: 0.00 0.00
269 sum: 0.00 0.00
270 symm: 0.01 0.00
271
272 End Time: Sun Jan 9 18:47:11 2005
273
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