source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_ch2scfpc2augc2v.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: 8.5 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@n86
7 Start Time: Sun Jan 9 18:46:04 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 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/pc-2-aug.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 1 ]
30 nbasis = 7
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 1 ]
35 nbasis = 92
36
37 Molecular formula CH2
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_ch2scfpc2augc2v
42 restart_file = basis1_ch2scfpc2augc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 773744 bytes
57 integral cache = 31157808 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 15938 bytes
63 integral cache = 31983614 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 2
68 Maximum orthogonalization residual = 1.93747
69 Minimum orthogonalization residual = 0.278081
70 nuclear repulsion energy = 6.0343091106
71
72 565 integrals
73 iter 1 energy = -38.1977830172 delta = 6.27826e-01
74 565 integrals
75 iter 2 energy = -38.3633963150 delta = 1.95266e-01
76 565 integrals
77 iter 3 energy = -38.3714867545 delta = 5.20886e-02
78 565 integrals
79 iter 4 energy = -38.3719907171 delta = 1.64021e-02
80 565 integrals
81 iter 5 energy = -38.3720025645 delta = 2.47037e-03
82 565 integrals
83 iter 6 energy = -38.3720027017 delta = 2.35177e-04
84 565 integrals
85 iter 7 energy = -38.3720027017 delta = 2.15801e-06
86
87 HOMO is 3 A1 = -0.315665
88 LUMO is 1 B1 = 0.224669
89
90 total scf energy = -38.3720027017
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 8
95 Using symmetric orthogonalization.
96 n(basis): 35 12 18 27
97 Maximum orthogonalization residual = 7.14011
98 Minimum orthogonalization residual = 9.22807e-05
99 The number of electrons in the projected density = 7.99486
100
101 nuclear repulsion energy = 6.0343091106
102
103 5308144 integrals
104 iter 1 energy = -38.8008968064 delta = 4.31098e-02
105 5310073 integrals
106 iter 2 energy = -38.8864719277 delta = 1.34704e-02
107 5310024 integrals
108 iter 3 energy = -38.8919441338 delta = 2.71288e-03
109 5310073 integrals
110 iter 4 energy = -38.8927462250 delta = 7.35828e-04
111 5310024 integrals
112 iter 5 energy = -38.8928538103 delta = 2.95637e-04
113 5309908 integrals
114 iter 6 energy = -38.8928650911 delta = 1.08650e-04
115 5310073 integrals
116 iter 7 energy = -38.8928652807 delta = 1.50384e-05
117 5310024 integrals
118 iter 8 energy = -38.8928652933 delta = 5.69290e-06
119 5310073 integrals
120 iter 9 energy = -38.8928652934 delta = 2.51489e-07
121 5310024 integrals
122 iter 10 energy = -38.8928652934 delta = 5.61897e-08
123 5310073 integrals
124 iter 11 energy = -38.8928652934 delta = 1.05281e-08
125
126 HOMO is 3 A1 = -0.396924
127 LUMO is 1 B1 = 0.021886
128
129 total scf energy = -38.8928652934
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 C 0.0000000000 -0.0000000000 -0.0139189287
135 2 H -0.0000000000 0.0050311878 0.0069594643
136 3 H -0.0000000000 -0.0050311878 0.0069594643
137Value of the MolecularEnergy: -38.8928652934
138
139
140 Gradient of the MolecularEnergy:
141 1 0.0125023903
142 2 0.0017272361
143
144 Function Parameters:
145 value_accuracy = 5.780587e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 5.780587e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: CH2
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
170 2 H [ -0.0000000000 0.8600000000 0.6000000000]
171 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
172 }
173 )
174 Atomic Masses:
175 12.00000 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.10887 1 2 C-H
179 STRE s2 1.10887 1 3 C-H
180 Bends:
181 BEND b1 101.71203 2 1 3 H-C-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 92
190 nshell = 32
191 nprim = 53
192 name = "pc-2-aug"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F)
195 1 C -0.095542 3.601538 2.475901 0.017846 0.000258
196 2 H 0.047771 0.948809 0.002493 0.000926
197 3 H 0.047771 0.948809 0.002493 0.000926
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 4
207 docc = [ 3 0 0 1 ]
208
209 The following keywords in "basis1_ch2scfpc2augc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 15.44 15.47
215 NAO: 0.13 0.13
216 calc: 15.26 15.26
217 compute gradient: 4.33 4.34
218 nuc rep: 0.00 0.00
219 one electron gradient: 0.10 0.11
220 overlap gradient: 0.04 0.04
221 two electron gradient: 4.19 4.19
222 contribution: 3.95 3.95
223 start thread: 3.95 3.95
224 stop thread: 0.00 0.00
225 setup: 0.24 0.24
226 vector: 10.93 10.92
227 density: 0.00 0.01
228 evals: 0.02 0.02
229 extrap: 0.03 0.02
230 fock: 10.71 10.72
231 accum: 0.00 0.00
232 ao_gmat: 10.46 10.45
233 start thread: 10.46 10.45
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.00
236 local data: 0.02 0.03
237 setup: 0.10 0.10
238 sum: 0.00 0.00
239 symm: 0.12 0.13
240 vector: 0.03 0.02
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.00 0.00
244 fock: 0.00 0.01
245 accum: 0.00 0.00
246 ao_gmat: 0.00 0.00
247 start thread: 0.00 0.00
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.00 0.00
252 sum: 0.00 0.00
253 symm: 0.00 0.00
254 input: 0.05 0.07
255
256 End Time: Sun Jan 9 18:46:19 2005
257
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