CBD/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.scf.out
2021-04-14 11:41:05 +02:00

369 lines
16 KiB
Plaintext

Date: 26/02/2021 23:41:36
===============
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 : CBD_D4h_CASPT2
Task server running : tcp://172.28.1.62:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015988 s ] [ CPU TIME: 0.062051 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043652 s ] [ CPU TIME: 0.063087 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065199 s ] [ CPU TIME: 0.063838 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080824 s ] [ CPU TIME: 0.064924 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081376 s ] [ CPU TIME: 0.065270 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123360 s ] [ CPU TIME: 0.138570 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143456 s ] [ CPU TIME: 1.290840 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159224 s ] [ CPU TIME: 2.274915 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162097 s ] [ CPU TIME: 2.450965 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179393 s ] [ CPU TIME: 3.591727 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192531 s ] [ CPU TIME: 4.479986 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210267 s ] [ CPU TIME: 5.682402 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213469 s ] [ CPU TIME: 5.898863 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215856 s ] [ CPU TIME: 6.059543 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218784 s ] [ CPU TIME: 6.258005 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223173 s ] [ CPU TIME: 6.557363 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224368 s ] [ CPU TIME: 6.638644 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289177 s ] [ CPU TIME: 11.080037 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.289798 s ] [ CPU TIME: 11.122928 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.290405 s ] [ CPU TIME: 11.164739 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.327265 s ] [ CPU TIME: 13.701355 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.328701 s ] [ CPU TIME: 13.800221 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.329451 s ] [ CPU TIME: 13.851956 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 35.7465801239014 MB
Number of AO integrals : 3212427
cpu time : 94.6762330000000 s
wall time : 1.63148999214172 s ( x 58.0305324923965 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.094440 GB ] [ VIRT MEM : 5.275024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.977899 s ] [ CPU TIME: 109.706704 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.981903 s ] [ CPU TIME: 109.985421 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.097855 GB ] [ VIRT MEM : 5.377876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.982272 s ] [ CPU TIME: 110.012444 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.305252 s ] [ CPU TIME: 128.273239 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.099869 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.305509 s ] [ CPU TIME: 128.291897 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105766 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.329800 s ] [ CPU TIME: 130.011949 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.332105 s ] [ CPU TIME: 130.174323 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.333466 s ] [ CPU TIME: 130.271078 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.334055 s ] [ CPU TIME: 130.313429 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.378059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.334648 s ] [ CPU TIME: 130.354981 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.105774 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.334979 s ] [ CPU TIME: 130.378786 s ] <<<<< ..
Energy of the guess = -150.137346139809
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -153.4978683404 -3.3605222006 0.1875693950 0.0000000000 1
2 -153.5753270037 -0.0774586633 0.0754433901 0.0000000000 2
3 -153.5908545328 -0.0155275291 0.0100296889 0.0000000000 3
4 -153.5919578212 -0.0011032884 0.0087010422 0.0000000000 4
5 -153.5924074180 -0.0004495968 0.0093168706 0.0000000000 5
6 -153.5931637774 -0.0007563594 0.0086782690 0.0000000000 6
7 -153.5927265722 0.0004372052 0.0087636207 0.0000000000 0
8 -153.5931235145 -0.0003969423 0.0091684053 0.0000000000 1
9 -153.5935121156 -0.0003886011 0.0088020385 0.0000000000 0
10 -153.5938896797 -0.0003775642 0.0087693261 0.0000000000 1
11 -153.5942535769 -0.0003638971 0.0084844269 0.0000000000 0
12 -153.5946010166 -0.0003474397 0.0082866276 0.0000000000 1
13 -153.5949299751 -0.0003289585 0.0079955937 0.0000000000 0
14 -153.5952389168 -0.0003089417 0.0077223626 0.0000000000 1
15 -153.5955269371 -0.0002880202 0.0074128373 0.0000000000 0
16 -153.5957936308 -0.0002666938 0.0071056428 0.0000000000 1
17 -153.5978427917 -0.0020491609 0.0049640866 0.0000000000 2
18 -153.5979258416 -0.0000830499 0.0055338727 0.5000000000 0
19 -153.5979695326 -0.0000436910 0.0033612346 0.2500000000 1
20 -153.5979969737 -0.0000274411 0.0024309721 0.1250000000 0
21 -153.5980164264 -0.0000194527 0.0018896920 0.0625000000 1
22 -153.5980315543 -0.0000151279 0.0017693321 0.0312500000 0
23 -153.5980444353 -0.0000128810 0.0016413027 0.0156250000 1
24 -153.5980560344 -0.0000115991 0.0015210280 0.0078125000 0
25 -153.5980665530 -0.0000105185 0.0014121281 0.0039062500 1
26 -153.5980759908 -0.0000094378 0.0013145026 0.0019531250 0
27 -153.5980843730 -0.0000083822 0.0012260423 0.0009765625 1
28 -153.5980917696 -0.0000073966 0.0011451311 0.0004882812 0
29 -153.5980982729 -0.0000065033 0.0010704121 0.0002441406 1
30 -153.5981039797 -0.0000057068 0.0010010470 0.0001220703 0
31 -153.5981089823 -0.0000050026 0.0009363997 0.0000610352 1
32 -153.5981441438 -0.0000351615 0.0000453559 0.0000305176 2
33 -153.5981441490 -0.0000000052 0.0000526613 0.5000000000 0
34 -153.5981441519 -0.0000000029 0.0000278109 0.2500000000 1
35 -153.5981441536 -0.0000000017 0.0000200388 0.1250000000 0
36 -153.5981441547 -0.0000000011 0.0000133238 0.0625000000 1
37 -153.5981441555 -0.0000000008 0.0000121609 0.0312500000 0
38 -153.5981441561 -0.0000000006 0.0000110906 0.0156250000 1
39 -153.5981441566 -0.0000000005 0.0000101705 0.0078125000 0
40 -153.5981441571 -0.0000000005 0.0000093872 0.0039062500 1
41 -153.5981441575 -0.0000000004 0.0000087094 0.0019531250 0
42 -153.5981441578 -0.0000000004 0.0000081084 0.0009765625 1
43 -153.5981441582 -0.0000000003 0.0000075648 0.0004882812 0
44 -153.5981441584 -0.0000000003 0.0000070661 0.0002441406 1
45 -153.5981441587 -0.0000000002 0.0000066049 0.0001220703 0
46 -153.5981441589 -0.0000000002 0.0000061760 0.0000610352 1
47 -153.5981441591 -0.0000000002 0.0000057761 0.0000305176 0
48 -153.5981441593 -0.0000000002 0.0000054026 0.0000152588 1
49 -153.5981441594 -0.0000000001 0.0000050536 0.0000076294 0
50 -153.5981441595 -0.0000000001 0.0000047273 0.0000038147 1
51 -153.5981441597 -0.0000000001 0.0000044221 0.0000019073 0
52 -153.5981441598 -0.0000000001 0.0000041366 0.0000009537 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.108212 GB ] [ VIRT MEM : 5.381969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.311807 s ] [ CPU TIME: 1173.230627 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.2609257389
2 -11.2601764381
3 -11.2599500158
4 -11.2592004608
5 -1.1739164242
6 -0.8807331331
7 -0.8752898111
8 -0.7126012366
9 -0.7079000327
10 -0.5495263779
11 -0.5253367889
12 -0.5184340030
13 -0.4734351276
14 -0.2324764965
15 0.0299298178
16 0.0806548756
17 0.0854281693
18 0.0859893822
19 0.1013308283
20 0.1326694357
21 0.1396293587
22 0.1612832832
23 0.1685348239
24 0.1696309295
25 0.1698879513
26 0.1752807424
27 0.1805981754
28 0.2189701027
29 0.2496892816
30 0.2519825182
31 0.2896936963
32 0.2997558497
33 0.3454446213
34 0.3787734983
35 0.3873293485
36 0.3992146727
37 0.4473658079
38 0.4559354510
39 0.5182157093
40 0.7843210387
41 0.8007382528
42 0.8783113432
43 0.9216560933
44 0.9375722959
45 0.9401108680
46 0.9465671211
47 0.9502215659
48 0.9921387813
49 1.0359052927
50 1.0810140095
51 1.1294769441
52 1.1341657044
53 1.1510546817
54 1.2366021409
55 1.2471336299
56 1.2594195137
57 1.4788071594
58 1.4839005148
59 1.4861683861
60 1.5650903896
61 1.5849982370
62 1.8021284076
63 1.8052645938
64 1.8828780331
65 1.9030272235
66 2.1413806135
67 2.2775316539
68 2.2821367479
69 2.2838026800
70 2.4805912918
71 2.4866371256
72 2.6188366172
73 2.7254207959
74 2.7310866967
75 2.7317473621
76 2.9803020779
77 2.9834620598
78 2.9872250861
79 3.2746138329
80 3.3917003820
======== ================
.. >>>>> [ RES MEM : 0.108547 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.315873 s ] [ CPU TIME: 1173.500713 s ] <<<<< ..
* SCF energy -153.5981441597570
.. >>>>> [ RES MEM : 0.108677 GB ] [ VIRT MEM : 5.556293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.671190 s ] [ CPU TIME: 1195.402572 s ] <<<<< ..
Wall time: 0:00:27