364 lines
14 KiB
Plaintext
364 lines
14 KiB
Plaintext
Date: 06/11/2020 23:06:10
|
|
===============
|
|
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 : pyrimidine
|
|
|
|
|
|
Task server running : tcp://172.28.1.22:41379
|
|
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.032579 s ] [ CPU TIME: 0.041070 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.069599 s ] [ CPU TIME: 0.042192 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.091969 s ] [ CPU TIME: 0.043052 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.109686 s ] [ CPU TIME: 0.043991 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.110319 s ] [ CPU TIME: 0.044444 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010807 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.297957 s ] [ CPU TIME: 0.111737 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.311159 s ] [ CPU TIME: 0.777280 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.315105 s ] [ CPU TIME: 1.005787 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.390022 s ] [ CPU TIME: 5.925450 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.394443 s ] [ CPU TIME: 6.210203 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.408984 s ] [ CPU TIME: 7.168512 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.412038 s ] [ CPU TIME: 7.370601 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.414975 s ] [ CPU TIME: 7.564872 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.434498 s ] [ CPU TIME: 8.850637 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 1.278060
|
|
C 6.000000 0.000000 0.000000 -1.378035
|
|
C 6.000000 0.000000 1.181508 -0.650197
|
|
C 6.000000 0.000000 -1.181508 -0.650197
|
|
N 7.000000 0.000000 1.197074 0.685918
|
|
N 7.000000 0.000000 -1.197074 0.685918
|
|
H 1.000000 0.000000 0.000000 2.358968
|
|
H 1.000000 0.000000 0.000000 -2.456022
|
|
H 1.000000 0.000000 2.143958 -1.144884
|
|
H 1.000000 0.000000 -2.143958 -1.144884
|
|
================ ============ ============ ============ ============
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.439714 s ] [ CPU TIME: 9.199539 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.449289 s ] [ CPU TIME: 9.832716 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011772 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.450929 s ] [ CPU TIME: 9.942793 s ] <<<<< ..
|
|
|
|
* mo_num 104
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.529939 s ] [ CPU TIME: 15.291448 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.530739 s ] [ CPU TIME: 15.346365 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.531533 s ] [ CPU TIME: 15.399917 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.576075 s ] [ CPU TIME: 18.420739 s ] <<<<< ..
|
|
|
|
AO map initialized : 18638565
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.579053 s ] [ CPU TIME: 18.622536 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.579994 s ] [ CPU TIME: 18.686448 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 112.042655944824 MB
|
|
Number of AO integrals : 9707418
|
|
cpu time : 369.046911000000 s
|
|
wall time : 5.93318486213684 s ( x 62.2004740413714 )
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.163883 GB ] [ VIRT MEM : 5.302715 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.554109 s ] [ CPU TIME: 390.627183 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.559664 s ] [ CPU TIME: 391.009804 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.560157 s ] [ CPU TIME: 391.045297 s ] <<<<< ..
|
|
|
|
* mo_label no_label
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.811427 s ] [ CPU TIME: 408.357386 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.811796 s ] [ CPU TIME: 408.384287 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 209.2515402214478
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.174656 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.851739 s ] [ CPU TIME: 411.252034 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.174717 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.854773 s ] [ CPU TIME: 411.469917 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.856160 s ] [ CPU TIME: 411.569206 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.856970 s ] [ CPU TIME: 411.626791 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.857791 s ] [ CPU TIME: 411.686035 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.858263 s ] [ CPU TIME: 411.719640 s ] <<<<< ..
|
|
|
|
Energy of the guess = -247.961270118168
|
|
==== ================ ================ ================ ================
|
|
N Energy Energy diff DIIS error Level shift
|
|
==== ================ ================ ================ ================
|
|
1 -261.6675729573 -13.7063028392 0.4336473057 0.0000000000 1
|
|
2 -262.3631146209 -0.6955416636 0.2822522353 0.0000000000 2
|
|
3 -262.7023280187 -0.3392133978 0.0336651661 0.0000000000 3
|
|
4 -262.7112850862 -0.0089570674 0.0264372013 0.0000000000 4
|
|
5 -262.7133648964 -0.0020798102 0.0065578712 0.0000000000 5
|
|
6 -262.7135658612 -0.0002009648 0.0032363967 0.0000000000 6
|
|
7 -262.7136226190 -0.0000567578 0.0018749842 0.0000000000 7
|
|
8 -262.7136497491 -0.0000271301 0.0005976449 0.0000000000 8
|
|
9 -262.7136502343 -0.0000004851 0.0005548870 0.0000000000 9
|
|
10 -262.7136507959 -0.0000005617 0.0004290714 0.0000000000 10
|
|
11 -262.7136514425 -0.0000006466 0.0003562194 0.0000000000 11
|
|
12 -262.7136515589 -0.0000001164 0.0004465335 0.0000000000 12
|
|
13 -262.7136517938 -0.0000002349 0.0003848313 0.5000000000 0
|
|
14 -262.7136521176 -0.0000003239 0.0003424460 0.2500000000 1
|
|
15 -262.7136523938 -0.0000002761 0.0002719363 0.1250000000 0
|
|
16 -262.7136525864 -0.0000001927 0.0001933346 0.0625000000 1
|
|
17 -262.7136527712 -0.0000001848 0.0000799795 0.0312500000 2
|
|
18 -262.7136527912 -0.0000000200 0.0000284924 0.0156250000 3
|
|
19 -262.7136527971 -0.0000000060 0.0000057669 0.0078125000 4
|
|
20 -262.7136527973 -0.0000000002 0.0000013911 0.0039062500 5
|
|
21 -262.7136527973 -0.0000000000 0.0000004386 0.0019531250 6
|
|
==== ================ ================ ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.177658 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.275167 s ] [ CPU TIME: 815.430129 s ] <<<<< ..
|
|
|
|
MOs are now **Canonical**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================
|
|
1 -15.5759834645
|
|
2 -15.5759579982
|
|
3 -11.3169306257
|
|
4 -11.3023348512
|
|
5 -11.3023205574
|
|
6 -11.2526798062
|
|
7 -1.3129751673
|
|
8 -1.1958458975
|
|
9 -1.0756181456
|
|
10 -0.8945342172
|
|
11 -0.8899928787
|
|
12 -0.7374092779
|
|
13 -0.6990829554
|
|
14 -0.6501919839
|
|
15 -0.5935432576
|
|
16 -0.5840854457
|
|
17 -0.5736500556
|
|
18 -0.4705667652
|
|
19 -0.4185421435
|
|
20 -0.4125811729
|
|
21 -0.3756246704
|
|
22 0.1040399608
|
|
23 0.1183880520
|
|
24 0.1859776018
|
|
25 0.2218805933
|
|
26 0.2311299620
|
|
27 0.2477019312
|
|
28 0.3278194649
|
|
29 0.3809721409
|
|
30 0.3812203949
|
|
31 0.4697600098
|
|
32 0.4942718181
|
|
33 0.5085701220
|
|
34 0.5376868521
|
|
35 0.6467856775
|
|
36 0.6524376248
|
|
37 0.6941565682
|
|
38 0.7150143800
|
|
39 0.7155616152
|
|
40 0.7254095492
|
|
41 0.7279467062
|
|
42 0.7437346919
|
|
43 0.8141957094
|
|
44 0.8192142490
|
|
45 0.8315909753
|
|
46 0.9180289963
|
|
47 0.9473372380
|
|
48 0.9493500172
|
|
49 0.9783664611
|
|
50 1.0591029748
|
|
51 1.0675963398
|
|
52 1.0733602774
|
|
53 1.0895795718
|
|
54 1.1429909191
|
|
55 1.1543593575
|
|
56 1.1886875530
|
|
57 1.1887691219
|
|
58 1.2305864832
|
|
59 1.2521714938
|
|
60 1.2969222110
|
|
61 1.3007311045
|
|
62 1.3043983606
|
|
63 1.3695625179
|
|
64 1.4133066343
|
|
65 1.5147287107
|
|
66 1.5225400625
|
|
67 1.5602854598
|
|
68 1.6820367762
|
|
69 1.7226826346
|
|
70 1.7612749964
|
|
71 1.7642787663
|
|
72 1.8150379071
|
|
73 1.8162319196
|
|
74 1.9016472086
|
|
75 1.9047250321
|
|
76 1.9301045757
|
|
77 1.9355029768
|
|
78 1.9888993074
|
|
79 1.9896438294
|
|
80 2.0450987356
|
|
81 2.1037462909
|
|
82 2.1414497156
|
|
83 2.1488665816
|
|
84 2.2512004919
|
|
85 2.2653367844
|
|
86 2.3093802065
|
|
87 2.4050564922
|
|
88 2.4580446373
|
|
89 2.4715544080
|
|
90 2.4962351688
|
|
91 2.5115844792
|
|
92 2.5724893518
|
|
93 2.6782360233
|
|
94 2.7466141202
|
|
95 2.8079627282
|
|
96 2.8887151622
|
|
97 2.8972411294
|
|
98 3.0227184067
|
|
99 3.0677910900
|
|
100 3.1341231936
|
|
101 3.2129942951
|
|
102 3.2756860340
|
|
103 3.3000745332
|
|
104 3.7717394970
|
|
======== ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.177795 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.282161 s ] [ CPU TIME: 815.926770 s ] <<<<< ..
|
|
|
|
* SCF energy -262.7136527973138
|
|
|
|
.. >>>>> [ RES MEM : 0.177830 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.570340 s ] [ CPU TIME: 834.999853 s ] <<<<< ..
|
|
|
|
Wall time: 0:00:21
|
|
|