Ec/output/pyrimidine.scf.out

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13 KiB
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Date: 11/05/2021 17:27:40
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrimidine
Task server running : tcp://10.131.16.60:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001194 s ] [ CPU TIME: 0.029410 s ] <<<<< ..
* mo_num 104
Read mo_coef
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059840 s ] [ CPU TIME: 1.189661 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060790 s ] [ CPU TIME: 1.313366 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066248 s ] [ CPU TIME: 1.996181 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067330 s ] [ CPU TIME: 2.134426 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068128 s ] [ CPU TIME: 2.238884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073302 s ] [ CPU TIME: 2.833448 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078124 s ] [ CPU TIME: 3.417890 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.323801 s ] [ CPU TIME: 27.898315 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329267 s ] [ CPU TIME: 28.581171 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339935 s ] [ CPU TIME: 29.940517 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.343989 s ] [ CPU TIME: 30.456262 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.379437 s ] [ CPU TIME: 34.958932 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.499660 s ] [ CPU TIME: 50.225616 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
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0780 Angstrom
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.611003 s ] [ CPU TIME: 64.320667 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.611790 s ] [ CPU TIME: 64.423946 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.615057 s ] [ CPU TIME: 64.841426 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.627450 s ] [ CPU TIME: 66.415564 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.632998 s ] [ CPU TIME: 67.124331 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.644551 s ] [ CPU TIME: 68.591890 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021122 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.645656 s ] [ CPU TIME: 68.732886 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.647137 s ] [ CPU TIME: 68.921744 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.648289 s ] [ CPU TIME: 69.066895 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.024605 GB ] [ VIRT MEM : 9.030079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717982 s ] [ CPU TIME: 74.005444 s ] <<<<< ..
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 329.765001000000 s
wall time : 3.28495407104492 s ( x 100.386487563616 )
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.950380 s ] [ CPU TIME: 400.948059 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.950664 s ] [ CPU TIME: 400.990191 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
* mo_label Canonical
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.954166 s ] [ CPU TIME: 401.434280 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.955079 s ] [ CPU TIME: 401.550536 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.956031 s ] [ CPU TIME: 401.672043 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.209106 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.960781 s ] [ CPU TIME: 402.271527 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.215317 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.009310 s ] [ CPU TIME: 408.477471 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.117021 s ] [ CPU TIME: 422.264209 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.118026 s ] [ CPU TIME: 422.392281 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.119028 s ] [ CPU TIME: 422.519875 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.120417 s ] [ CPU TIME: 422.696550 s ] <<<<< ..
Read mo_occ
.. >>>>> [ RES MEM : 0.218147 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.126794 s ] [ CPU TIME: 423.500483 s ] <<<<< ..
Energy of the guess = -262.713652798668
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -262.7136527987 -0.0000000000 0.0000032419 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.218586 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.448199 s ] [ CPU TIME: 464.621587 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.221596 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.067069 s ] [ CPU TIME: 515.278666 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -15.5759793811
2 -15.5759539148
3 -11.3169274506
4 -11.3023371822
5 -11.3023228872
6 -11.2526842012
7 -1.3129739958
8 -1.1958447635
9 -1.0756191777
10 -0.8945344481
11 -0.8899925984
12 -0.7374093738
13 -0.6990828607
14 -0.6501930800
15 -0.5935439684
16 -0.5840847101
17 -0.5736495478
18 -0.4705657903
19 -0.4185415358
20 -0.4125800054
21 -0.3756251479
22 0.1040398147
23 0.1183882333
24 0.1859769290
25 0.2218801976
26 0.2311306290
27 0.2477014035
28 0.3278196643
29 0.3809721201
30 0.3812202897
31 0.4697602890
32 0.4942718354
33 0.5085698675
34 0.5376871016
35 0.6467851406
36 0.6524370626
37 0.6941554698
38 0.7150148544
39 0.7155611946
40 0.7254086304
41 0.7279465616
42 0.7437357714
43 0.8141945223
44 0.8192135204
45 0.8315913311
46 0.9180289986
47 0.9473371606
48 0.9493493025
49 0.9783666677
50 1.0591028127
51 1.0675974517
52 1.0733594781
53 1.0895810537
54 1.1429913153
55 1.1543594651
56 1.1886866465
57 1.1887705517
58 1.2305866766
59 1.2521704234
60 1.2969231054
61 1.3007307388
62 1.3043982742
63 1.3695630585
64 1.4133059902
65 1.5147297540
66 1.5225397319
67 1.5602856588
68 1.6820371845
69 1.7226834768
70 1.7612739374
71 1.7642788232
72 1.8150386133
73 1.8162313701
74 1.9016464809
75 1.9047240153
76 1.9301048017
77 1.9355031436
78 1.9889000112
79 1.9896433709
80 2.0450987303
81 2.1037451646
82 2.1414498190
83 2.1488653835
84 2.2511999094
85 2.2653356288
86 2.3093795349
87 2.4050570281
88 2.4580452218
89 2.4715554327
90 2.4962365993
91 2.5115853311
92 2.5724903323
93 2.6782369531
94 2.7466128442
95 2.8079618790
96 2.8887165007
97 2.8972407201
98 3.0227196659
99 3.0677904507
100 3.1341246145
101 3.2129952334
102 3.2756864089
103 3.3000758592
104 3.7717393568
======== ================
.. >>>>> [ RES MEM : 0.223614 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.078811 s ] [ CPU TIME: 516.776554 s ] <<<<< ..
* SCF energy -262.7136527987175
.. >>>>> [ RES MEM : 0.227406 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.340825 s ] [ CPU TIME: 579.354283 s ] <<<<< ..
Wall time: 0:00:14