source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_1hsosksxalpha.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: 5.3 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:50:29 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 Restored <HSOSKS> from ckpt_0hsosksxalpha.wfn
19
20 Molecular formula HO
21
22 MPQC options:
23 matrixkit = <ReplSCMatrixKit>
24 filename = ckpt_1hsosksxalpha
25 restart_file = ckpt_0hsosksxalpha.wfn
26 restart = yes
27 checkpoint = yes
28 savestate = yes
29 do_energy = yes
30 do_gradient = yes
31 optimize = no
32 write_pdb = no
33 print_mole = yes
34 print_timings = yes
35
36 Value of the MolecularEnergy: -73.6575055991
37
38
39 SCF::compute: energy accuracy = 1.0000000e-08
40
41 nuclear repulsion energy = 4.2334179920
42
43 510 integrals
44 Total integration points = 2706
45 Integrated electron density error = -0.000254927663
46 iter 1 energy = -73.6573329984 delta = 8.75005e-01
47 510 integrals
48 Total integration points = 30890
49 Integrated electron density error = -0.000000062435
50 iter 2 energy = -73.6575055896 delta = 3.87437e-05
51 510 integrals
52 Total integration points = 30890
53 Integrated electron density error = -0.000000062437
54 iter 3 energy = -73.6575055960 delta = 1.74212e-05
55 510 integrals
56 Total integration points = 30890
57 Integrated electron density error = -0.000000062438
58 iter 4 energy = -73.6575055978 delta = 7.51624e-06
59 510 integrals
60 Total integration points = 30890
61 Integrated electron density error = -0.000000062438
62 iter 5 energy = -73.6575055985 delta = 4.90617e-06
63 510 integrals
64 Total integration points = 30890
65 Integrated electron density error = -0.000000062439
66 iter 6 energy = -73.6575055991 delta = 1.07676e-05
67 510 integrals
68 Total integration points = 30890
69 Integrated electron density error = -0.000000062438
70 iter 7 energy = -73.6575055991 delta = 1.25711e-06
71 510 integrals
72 Total integration points = 30890
73 Integrated electron density error = -0.000000062438
74 iter 8 energy = -73.6575055991 delta = 2.17715e-07
75 510 integrals
76 Total integration points = 30890
77 Integrated electron density error = -0.000000062438
78 iter 9 energy = -73.6575055991 delta = 4.14203e-08
79
80 HOMO is 1 B2 = 0.024403
81 LUMO is 4 A1 = 0.366171
82
83 total scf energy = -73.6575055991
84
85 SCF::compute: gradient accuracy = 1.0000000e-06
86
87 Total integration points = 30890
88 Integrated electron density error = -0.000000062515
89 Total Gradient:
90 1 O -0.0000000000 -0.0000000000 0.0246241326
91 2 H 0.0000000000 0.0000000000 -0.0246241326
92
93 Gradient of the MolecularEnergy:
94 1 -0.0000000000
95 2 -0.0000000000
96 3 0.0246241326
97 4 0.0000000000
98 5 0.0000000000
99 6 -0.0246241326
100
101 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
102 Function Parameters:
103 value_accuracy = 7.915399e-09 (1.000000e-08) (computed)
104 gradient_accuracy = 7.915399e-07 (1.000000e-06) (computed)
105 hessian_accuracy = 0.000000e+00 (1.000000e-04)
106
107 Molecule:
108 Molecular formula: HO
109 molecule<Molecule>: (
110 symmetry = c2v
111 unit = "angstrom"
112 { n atoms geometry }={
113 1 O [ 0.0000000000 0.0000000000 0.0000000000]
114 2 H [ 0.0000000000 0.0000000000 1.0000000000]
115 }
116 )
117 Atomic Masses:
118 15.99491 1.00783
119
120 GaussianBasisSet:
121 nbasis = 6
122 nshell = 3
123 nprim = 9
124 name = "STO-3G"
125 SCF Parameters:
126 maxiter = 100
127 density_reset_frequency = 10
128 level_shift = 0.250000
129
130 HSOSSCF Parameters:
131 charge = 0.0000000000
132 ndocc = 4
133 nsocc = 1
134 docc = [ 2 0 1 1 ]
135 socc = [ 1 0 0 0 ]
136
137 Functional:
138 Standard Density Functional: XALPHA
139 Sum of Functionals:
140 +1.0000000000000000
141 XalphaFunctional: alpha = 0.70000000
142 Integrator:
143 RadialAngularIntegrator:
144 Pruned fine grid employed
145 CPU Wall
146mpqc: 1.00 1.02
147 calc: 0.98 0.99
148 compute gradient: 0.17 0.18
149 nuc rep: 0.00 0.00
150 one electron gradient: 0.00 0.00
151 overlap gradient: 0.00 0.00
152 two electron gradient: 0.17 0.17
153 grad: 0.17 0.17
154 integrate: 0.13 0.13
155 two-body: 0.00 0.00
156 vector: 0.81 0.81
157 density: 0.00 0.00
158 evals: 0.00 0.01
159 extrap: 0.02 0.01
160 fock: 0.72 0.72
161 integrate: 0.67 0.67
162 start thread: 0.00 0.00
163 stop thread: 0.00 0.00
164 input: 0.02 0.03
165
166 End Time: Sun Jan 9 18:50:30 2005
167
Note: See TracBrowser for help on using the repository browser.