loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

Add all out for cyclopentadiene

Browse Source
This commit is contained in:
Mickaël Véril 2020-10-28 11:22:31 +01:00
parent b4ba8ec19e
commit b8ca07ea4a
6 changed files with 28619 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4355
cyclopentadiene/cc-pvdz/cyclopentadiene.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

227
cyclopentadiene/cc-pvdz/cyclopentadiene.natorb.out Normal file
View File

@ -0,0 +1,227 @@
Date: 27/10/2020 21:57:29
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.116:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009018 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029055 s ] [ CPU TIME: 0.020094 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031117 s ] [ CPU TIME: 0.020729 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067474 s ] [ CPU TIME: 0.022019 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068069 s ] [ CPU TIME: 0.022432 s ] <<<<< ..
* mo_num 100
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124769 s ] [ CPU TIME: 1.046986 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151372 s ] [ CPU TIME: 2.610340 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1083740
* Number of unique alpha determinants 1067488
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.216171 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.701055 s ] [ CPU TIME: 2876.079809 s ] <<<<< ..
* Number of active MOs 95
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
Core, Inactive and Active MOs:
1 2 3 4 5 6
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100
.. >>>>> [ RES MEM : 2.216400 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.705239 s ] [ CPU TIME: 2876.378051 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9872466433 11.9872466433
7 1.9839984426 13.9712450859
8 1.9839305751 15.9551756610
9 1.9792935921 17.9344692531
10 1.9787900505 19.9132593036
11 1.9779296828 21.8911889864
12 1.9755025700 23.8666915564
13 1.9746869302 25.8413784866
14 1.9720610241 27.8134395107
15 1.9712800265 29.7847195372
16 1.9703004676 31.7550200048
17 1.9519512795 33.7069712843
18 1.9181302819 35.6251015662
19 0.0698944163 35.6949959825
20 0.0377942103 35.7327901929
21 0.0178380703 35.7506282632
22 0.0167374276 35.7673656908
23 0.0146214889 35.7819871797
24 0.0143899731 35.7963771528
25 0.0133354258 35.8097125786
26 0.0127031728 35.8224157514
27 0.0121512411 35.8345669924
28 0.0118878492 35.8464548416
29 0.0111932922 35.8576481338
30 0.0105752597 35.8682233935
31 0.0100087735 35.8782321670
32 0.0069661042 35.8851982712
33 0.0061645869 35.8913628581
34 0.0060545232 35.8974173813
35 0.0060330677 35.9034504490
36 0.0058302402 35.9092806892
37 0.0058286297 35.9151093189
38 0.0056084518 35.9207177706
39 0.0052952110 35.9260129816
40 0.0052911851 35.9313041667
41 0.0048580689 35.9361622356
42 0.0042755481 35.9404377838
43 0.0036558003 35.9440935841
44 0.0035992463 35.9476928303
45 0.0032255716 35.9509184020
46 0.0030011537 35.9539195557
47 0.0029723923 35.9568919480
48 0.0026491127 35.9595410607
49 0.0024994329 35.9620404935
50 0.0023798736 35.9644203671
51 0.0022027313 35.9666230984
52 0.0020581008 35.9686811992
53 0.0019119566 35.9705931558
54 0.0019106835 35.9725038393
55 0.0018166123 35.9743204516
56 0.0015773809 35.9758978325
57 0.0015267879 35.9774246204
58 0.0013004834 35.9787251038
59 0.0012783777 35.9800034814
60 0.0011810407 35.9811845222
61 0.0011079420 35.9822924642
62 0.0010253318 35.9833177960
63 0.0009744964 35.9842922924
64 0.0009650548 35.9852573472
65 0.0009522684 35.9862096156
66 0.0009229587 35.9871325744
67 0.0009027132 35.9880352876
68 0.0008845125 35.9889198001
69 0.0008019828 35.9897217829
70 0.0007945255 35.9905163084
71 0.0007429786 35.9912592870
72 0.0006831247 35.9919424117
73 0.0006627344 35.9926051461
74 0.0006096154 35.9932147616
75 0.0005750373 35.9937897988
76 0.0004741609 35.9942639597
77 0.0004663669 35.9947303266
78 0.0004641065 35.9951944331
79 0.0004388852 35.9956333183
80 0.0004160877 35.9960494060
81 0.0004058188 35.9964552249
82 0.0003378777 35.9967931026
83 0.0003254973 35.9971185999
84 0.0003126131 35.9974312130
85 0.0003028495 35.9977340625
86 0.0002587430 35.9979928056
87 0.0002552883 35.9982480939
88 0.0002459312 35.9984940251
89 0.0002266067 35.9987206317
90 0.0001675511 35.9988881828
91 0.0001561529 35.9990443357
92 0.0001373434 35.9991816791
93 0.0001303825 35.9993120616
94 0.0001227393 35.9994348009
95 0.0001183153 35.9995531163
96 0.0001170066 35.9996701229
97 0.0001014592 35.9997715821
98 0.0000803860 35.9998519680
99 0.0000784599 35.9999304279
100 0.0000695721 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.734267 s ] [ CPU TIME: 2878.432590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.735289 s ] [ CPU TIME: 2878.504576 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:12

4277
cyclopentadiene/cc-pvdz/cyclopentadiene.nofci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8250
cyclopentadiene/cc-pvdz/slurm-486827.out Normal file
View File

File diff suppressed because it is too large Load Diff

3480
cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out Normal file
View File

File diff suppressed because it is too large Load Diff

8030
cyclopentadiene/cc-pvtz/slurm-486865.out Normal file
View File

File diff suppressed because it is too large Load Diff