CBD/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.natorb.out

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2021-04-14 11:41:05 +02:00
Date: 26/02/2021 00:43:21
===============
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
Task server running : tcp://172.28.0.238:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019803 s ] [ CPU TIME: 0.029521 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023267 s ] [ CPU TIME: 0.029992 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035707 s ] [ CPU TIME: 0.030809 s ] <<<<< ..
* mo_num 80
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047292 s ] [ CPU TIME: 0.031779 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087698 s ] [ CPU TIME: 1.006909 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109160 s ] [ CPU TIME: 2.204130 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 16272929
* Dimension of the psi arrays 16272929
* N_int 2
Read psi_det
* Number of unique beta determinants 951752
* Number of unique alpha determinants 2142393
Read psi_coef 16272929 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.427734 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.118035 s ] [ CPU TIME: 3631.214180 s ] <<<<< ..
* Number of active MOs 76
* Number of core MOs 4
* Number of inactive MOs 0
Core MOs:
1 2 3 4
Active MOs:
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
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
.. >>>>> [ RES MEM : 3.427742 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.130348 s ] [ CPU TIME: 3632.087576 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 1.9845269088 9.9845269088
6 1.9798109157 11.9643378245
7 1.9797797509 13.9441175754
8 1.9765859111 15.9207034865
9 1.9749606467 17.8956641331
10 1.9670512136 19.8627153468
11 1.9670460200 21.8297613667
12 1.9642417287 23.7940030954
13 1.9221223817 25.7161254771
14 0.9931040337 26.7092295108
15 0.9930232693 27.7022527801
16 0.0639587691 27.7662115492
17 0.0213129863 27.7875245355
18 0.0213027215 27.8088272570
19 0.0182690190 27.8270962760
20 0.0181927514 27.8452890273
21 0.0161842774 27.8614733047
22 0.0144712447 27.8759445494
23 0.0144442555 27.8903888049
24 0.0102006877 27.9005894926
25 0.0074909293 27.9080804219
26 0.0073997017 27.9154801236
27 0.0063744993 27.9218546229
28 0.0059234453 27.9277780681
29 0.0055726383 27.9333507064
30 0.0055497041 27.9389004105
31 0.0051909731 27.9440913837
32 0.0051849936 27.9492763772
33 0.0049795356 27.9542559129
34 0.0043922368 27.9586481497
35 0.0032694406 27.9619175903
36 0.0032565108 27.9651741011
37 0.0025553663 27.9677294674
38 0.0025103923 27.9702398597
39 0.0025073330 27.9727471927
40 0.0023879306 27.9751351233
41 0.0023853160 27.9775204394
42 0.0022433653 27.9797638047
43 0.0016881737 27.9814519783
44 0.0016836250 27.9831356033
45 0.0014160981 27.9845517014
46 0.0012193386 27.9857710400
47 0.0012179983 27.9869890383
48 0.0011853859 27.9881744242
49 0.0011829128 27.9893573370
50 0.0010707894 27.9904281265
51 0.0010480540 27.9914761805
52 0.0009653228 27.9924415033
53 0.0009647055 27.9934062088
54 0.0009339688 27.9943401776
55 0.0007505178 27.9950906954
56 0.0005377697 27.9956284651
57 0.0004869452 27.9961154103
58 0.0004195206 27.9965349308
59 0.0004191395 27.9969540703
60 0.0003163926 27.9972704629
61 0.0002931209 27.9975635839
62 0.0002566972 27.9978202811
63 0.0002565198 27.9980768009
64 0.0002328518 27.9983096526
65 0.0002318232 27.9985414758
66 0.0002289345 27.9987704103
67 0.0002181988 27.9989886091
68 0.0001556412 27.9991442503
69 0.0001370350 27.9992812853
70 0.0001223727 27.9994036580
71 0.0001223184 27.9995259764
72 0.0000914633 27.9996174397
73 0.0000875625 27.9997050022
74 0.0000714626 27.9997764649
75 0.0000710431 27.9998475080
76 0.0000670030 27.9999145110
77 0.0000279310 27.9999424419
78 0.0000276874 27.9999701293
79 0.0000187837 27.9999889131
80 0.0000110869 28.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.152532 s ] [ CPU TIME: 3633.654866 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173.153382 s ] [ CPU TIME: 3633.715428 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:58