source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2zapt2v1006311ppgssc2vt0gs.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: 8.7 KB
Line 
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 14:13:28 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 Using Gram-Schmidt orthogonalization.
63 n(SO): 17 2 6 11
64 Maximum orthogonalization residual = 1
65 Minimum orthogonalization residual = 0.0112726
66 The number of electrons in the projected density = 7.99685
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = orthog_ch2zapt2v1006311ppgssc2vt0gs
76 restart_file = orthog_ch2zapt2v1006311ppgssc2vt0gs.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = no
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86 Just entered OPT2 program (opt2_v1)
87 nproc = 1
88 Memory available per node: 32000000 Bytes
89 Total memory used per node: 246372 Bytes
90 Memory required for one pass: 246372 Bytes
91 Minimum memory required: 93732 Bytes
92 Batch size: 5
93 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
94 1 0 36 16 5 3 2 33 0 0
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 nuclear repulsion energy = 6.0343091106
99
100 iter 1 energy = -38.8398822770 delta = 6.04468e-02
101 iter 2 energy = -38.9066718743 delta = 1.37402e-02
102 iter 3 energy = -38.9116810442 delta = 2.87261e-03
103 iter 4 energy = -38.9123295349 delta = 9.20192e-04
104 iter 5 energy = -38.9124918493 delta = 5.53702e-04
105 iter 6 energy = -38.9125063156 delta = 2.09058e-04
106 iter 7 energy = -38.9125071355 delta = 7.05150e-05
107 iter 8 energy = -38.9125071952 delta = 2.51847e-05
108 iter 9 energy = -38.9125072059 delta = 6.97299e-06
109 iter 10 energy = -38.9125072071 delta = 3.40598e-06
110 iter 11 energy = -38.9125072074 delta = 1.17628e-06
111 iter 12 energy = -38.9125072075 delta = 6.35567e-07
112 iter 13 energy = -38.9125072075 delta = 2.25266e-07
113 iter 14 energy = -38.9125072075 delta = 6.03197e-08
114 iter 15 energy = -38.9125072075 delta = 3.13544e-08
115
116 HOMO is 1 B1 = -0.110722
117 LUMO is 4 A1 = 0.046998
118
119 total scf energy = -38.9125072075
120 Number of shell quartets for which AO integrals would
121 have been computed without bounds checking: 18496
122 Number of shell quartets for which AO integrals
123 were computed: 18496
124 ROHF energy [au]: -38.912507207495
125 OPT1 energy [au]: -39.041206904940
126 OPT2 second order correction [au]: -0.121730663545
127 OPT2 energy [au]: -39.034237871040
128 ZAPT2 correlation energy [au]: -0.120255610411
129 ZAPT2 energy [au]: -39.032762817906
130
131 Value of the MolecularEnergy: -39.0327628179
132
133 MBPT2:
134 Function Parameters:
135 value_accuracy = 8.180351e-07 (1.000000e-06) (computed)
136 gradient_accuracy = 0.000000e+00 (1.000000e-06)
137 hessian_accuracy = 0.000000e+00 (1.000000e-04)
138
139 Molecular Coordinates:
140 IntMolecularCoor Parameters:
141 update_bmat = no
142 scale_bonds = 1
143 scale_bends = 1
144 scale_tors = 1
145 scale_outs = 1
146 symmetry_tolerance = 1.000000e-05
147 simple_tolerance = 1.000000e-03
148 coordinate_tolerance = 1.000000e-07
149 have_fixed_values = 0
150 max_update_steps = 100
151 max_update_disp = 0.500000
152 have_fixed_values = 0
153
154 Molecular formula: CH2
155 molecule<Molecule>: (
156 symmetry = c2v
157 unit = "angstrom"
158 { n atoms geometry }={
159 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
160 2 H [ -0.0000000000 0.8600000000 0.6000000000]
161 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
162 }
163 )
164 Atomic Masses:
165 12.00000 1.00783 1.00783
166
167 Bonds:
168 STRE s1 1.10887 1 2 C-H
169 STRE s2 1.10887 1 3 C-H
170 Bends:
171 BEND b1 101.71203 2 1 3 H-C-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 36
180 nshell = 16
181 nprim = 27
182 name = "6-311++G**"
183 Reference Wavefunction:
184 Function Parameters:
185 value_accuracy = 8.180351e-09 (1.000000e-08) (computed)
186 gradient_accuracy = 0.000000e+00 (1.000000e-06)
187 hessian_accuracy = 0.000000e+00 (1.000000e-04)
188
189 Molecule:
190 Molecular formula: CH2
191 molecule<Molecule>: (
192 symmetry = c2v
193 unit = "angstrom"
194 { n atoms geometry }={
195 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
196 2 H [ -0.0000000000 0.8600000000 0.6000000000]
197 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
198 }
199 )
200 Atomic Masses:
201 12.00000 1.00783 1.00783
202
203 GaussianBasisSet:
204 nbasis = 36
205 nshell = 16
206 nprim = 27
207 name = "6-311++G**"
208 SCF Parameters:
209 maxiter = 100
210 density_reset_frequency = 10
211 level_shift = 0.250000
212
213 HSOSSCF Parameters:
214 charge = 0
215 ndocc = 3
216 nsocc = 2
217 docc = [ 2 0 0 1 ]
218 socc = [ 1 0 1 0 ]
219
220
221 CPU Wall
222mpqc: 1.36 1.42
223 calc: 1.11 1.17
224 4. quart. tr.: 0.01 0.00
225 bcast0 socc_sum: 0.00 0.00
226 RS loop: 0.32 0.36
227 2. quart. tr.: 0.02 0.03
228 3. quart. tr.: 0.01 0.02
229 PQ loop: 0.26 0.29
230 bzerofast trans_int1: 0.00 0.01
231 bzerofast trans_int2: 0.01 0.01
232 sum int: 0.01 0.00
233 collect: 0.00 0.00
234 compute ecorr: 0.00 0.00
235 sum mo_int_do_so_vir: 0.00 0.00
236 vector: 0.75 0.77
237 density: 0.00 0.01
238 evals: 0.02 0.03
239 extrap: 0.07 0.04
240 fock: 0.64 0.67
241 start thread: 0.32 0.31
242 stop thread: 0.00 0.02
243 input: 0.25 0.25
244 vector: 0.08 0.09
245 density: 0.02 0.00
246 evals: 0.00 0.01
247 extrap: 0.00 0.01
248 fock: 0.05 0.06
249 start thread: 0.01 0.00
250 stop thread: 0.00 0.00
251
252 End Time: Sat Apr 6 14:13:29 2002
253
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