source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v2006311ppgssc2vt1sym.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: 9.2 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 14:13:46 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.93747
31 Minimum orthogonalization residual = 0.278081
32 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.4078199022 delta = 1.46736e-01
45 iter 3 energy = -38.4163894310 delta = 3.57511e-02
46 iter 4 energy = -38.4171436680 delta = 1.02895e-02
47 iter 5 energy = -38.4172227781 delta = 4.43592e-03
48 iter 6 energy = -38.4172297331 delta = 6.77638e-04
49 iter 7 energy = -38.4172305911 delta = 2.36563e-04
50 iter 8 energy = -38.4172306068 delta = 4.55043e-05
51 iter 9 energy = -38.4172306082 delta = 1.17598e-05
52 iter 10 energy = -38.4172306083 delta = 3.31045e-06
53
54 HOMO is 1 B1 = 0.003456
55 LUMO is 2 B2 = 0.699599
56
57 total scf energy = -38.4172306083
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 WARNING: 12 basis functions ignored in symmetric orthogonalization.
63 Using symmetric orthogonalization.
64 n(SO): 17 2 6 11
65 Maximum orthogonalization residual = 6.22505
66 Minimum orthogonalization residual = 0.324953
67 The number of electrons in the projected density = 7.96957
68
69 docc = [ 2 0 0 1 ]
70 socc = [ 1 0 1 0 ]
71
72 Molecular formula CH2
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = orthog_ch2zapt2v2006311ppgssc2vt1sym
77 restart_file = orthog_ch2zapt2v2006311ppgssc2vt1sym.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87 Just entered OPT2 program (opt2_v2)
88 Distribution of basis functions between nodes:
89 36
90 nproc nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
91 1 36 16 5 3 2 33 0 0
92 Memory available per node: 32000000 Bytes
93 Total memory used per node: 105772 Bytes
94 Memory required for one pass: 105772 Bytes
95 Minimum memory required: 56908 Bytes
96 Batch size: 5
97 npass = 1 rest = 0
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 nuclear repulsion energy = 6.0343091106
102
103 iter 1 energy = -38.7409371870 delta = 5.40488e-02
104 iter 2 energy = -38.7909104393 delta = 7.62952e-03
105 iter 3 energy = -38.7950663074 delta = 1.66284e-03
106 iter 4 energy = -38.7954882302 delta = 5.98436e-04
107 iter 5 energy = -38.7955261087 delta = 2.13149e-04
108 iter 6 energy = -38.7955273445 delta = 3.66655e-05
109 iter 7 energy = -38.7955274642 delta = 1.03546e-05
110 iter 8 energy = -38.7955274740 delta = 2.69715e-06
111 iter 9 energy = -38.7955274753 delta = 9.54387e-07
112 iter 10 energy = -38.7955274753 delta = 2.48648e-07
113 iter 11 energy = -38.7955274753 delta = 8.91209e-08
114 iter 12 energy = -38.7955274753 delta = 4.58670e-08
115 iter 13 energy = -38.7955274753 delta = 1.70783e-08
116
117 HOMO is 1 B1 = -0.121904
118 LUMO is 2 B1 = -0.000000
119
120 total scf energy = -38.7955274753
121 NOTE: There are degenerate orbitals within an irrep. This will make
122 some diagnostics, such as the largest amplitude, nonunique.
123 NOTE: There are degenerate orbitals within an irrep. This will make
124 some diagnostics, such as the largest amplitude, nonunique.
125 Number of shell quartets for which AO integrals would
126 have been computed without bounds checking: 36992
127 Number of shell quartets for which AO integrals
128 were computed: 34816
129 ROHF energy [au]: -38.795527475323
130 OPT1 energy [au]: -38.894144948962
131 OPT2 second order correction [au]: -0.092522513425
132 OPT2 energy [au]: -38.888049988748
133 ZAPT2 correlation energy [au]: -0.091165055951
134 ZAPT2 energy [au]: -38.886692531273
135
136 Value of the MolecularEnergy: -38.8866925313
137
138 MBPT2:
139 Function Parameters:
140 value_accuracy = 2.811814e-07 (1.000000e-06) (computed)
141 gradient_accuracy = 0.000000e+00 (1.000000e-06)
142 hessian_accuracy = 0.000000e+00 (1.000000e-04)
143
144 Molecular Coordinates:
145 IntMolecularCoor Parameters:
146 update_bmat = no
147 scale_bonds = 1
148 scale_bends = 1
149 scale_tors = 1
150 scale_outs = 1
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: CH2
160 molecule<Molecule>: (
161 symmetry = c2v
162 unit = "angstrom"
163 { n atoms geometry }={
164 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
165 2 H [ -0.0000000000 0.8600000000 0.6000000000]
166 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
167 }
168 )
169 Atomic Masses:
170 12.00000 1.00783 1.00783
171
172 Bonds:
173 STRE s1 1.10887 1 2 C-H
174 STRE s2 1.10887 1 3 C-H
175 Bends:
176 BEND b1 101.71203 2 1 3 H-C-H
177
178 SymmMolecularCoor Parameters:
179 change_coordinates = no
180 transform_hessian = yes
181 max_kappa2 = 10.000000
182
183 GaussianBasisSet:
184 nbasis = 36
185 nshell = 16
186 nprim = 27
187 name = "6-311++G**"
188 Reference Wavefunction:
189 Function Parameters:
190 value_accuracy = 2.811814e-09 (1.000000e-08) (computed)
191 gradient_accuracy = 0.000000e+00 (1.000000e-06)
192 hessian_accuracy = 0.000000e+00 (1.000000e-04)
193
194 Molecule:
195 Molecular formula: CH2
196 molecule<Molecule>: (
197 symmetry = c2v
198 unit = "angstrom"
199 { n atoms geometry }={
200 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
201 2 H [ -0.0000000000 0.8600000000 0.6000000000]
202 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
203 }
204 )
205 Atomic Masses:
206 12.00000 1.00783 1.00783
207
208 GaussianBasisSet:
209 nbasis = 36
210 nshell = 16
211 nprim = 27
212 name = "6-311++G**"
213 SCF Parameters:
214 maxiter = 100
215 density_reset_frequency = 10
216 level_shift = 0.250000
217
218 HSOSSCF Parameters:
219 charge = 0
220 ndocc = 3
221 nsocc = 2
222 docc = [ 2 0 0 1 ]
223 socc = [ 1 0 1 0 ]
224
225
226 CPU Wall
227mpqc: 1.96 1.99
228 calc: 1.70 1.74
229 4. quart. tr.: 0.01 0.01
230 RS loop: 1.03 1.03
231 2. quart. tr.: 0.06 0.06
232 3. quart. tr.: 0.00 0.01
233 PQ loop: 0.95 0.94
234 1. quart. tr.: 0.14 0.14
235 erep: 0.73 0.68
236 bzerofast trans_int1: 0.01 0.00
237 bzerofast trans_int2: 0.00 0.00
238 compute ecorr: 0.00 0.00
239 global sum mo_int_do_so_vir: 0.00 0.00
240 global sum socc_sum: 0.00 0.00
241 global sum trans_int4: 0.00 0.00
242 vector: 0.64 0.68
243 density: 0.02 0.01
244 evals: 0.03 0.02
245 extrap: 0.03 0.03
246 fock: 0.55 0.59
247 start thread: 0.26 0.28
248 stop thread: 0.00 0.01
249 input: 0.26 0.25
250 vector: 0.09 0.09
251 density: 0.01 0.00
252 evals: 0.00 0.01
253 extrap: 0.01 0.01
254 fock: 0.06 0.05
255 start thread: 0.00 0.00
256 stop thread: 0.00 0.00
257
258 End Time: Sat Apr 6 14:13:48 2002
259
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