Ec/pyrimidine/cc-pvdz/pyrimidine.natorb.out

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Date: 07/11/2020 13:26:02
===============
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: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045218 s ] [ CPU TIME: 0.019895 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047041 s ] [ CPU TIME: 0.020590 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065470 s ] [ CPU TIME: 0.021710 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066085 s ] [ CPU TIME: 0.022151 s ] <<<<< ..
* mo_num 104
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164816 s ] [ CPU TIME: 1.756907 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179587 s ] [ CPU TIME: 2.659113 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 1174889
* Number of unique alpha determinants 1181779
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.442949 s ] [ CPU TIME: 3493.651650 s ] <<<<< ..
* Number of active MOs 98
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
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 99 100 101 102
103 104
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 99 100 101 102
103 104
.. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.444485 s ] [ CPU TIME: 3493.762307 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 2.0000000000 12.0000000000
7 1.9890849724 13.9890849724
8 1.9872698333 15.9763548058
9 1.9862982379 17.9626530437
10 1.9823064251 19.9449594688
11 1.9821869858 21.9271464547
12 1.9810914260 23.9082378806
13 1.9788494096 25.8870872902
14 1.9773763835 27.8644636737
15 1.9772287506 29.8416924243
16 1.9750106371 31.8167030614
17 1.9736287290 33.7903317903
18 1.9731734186 35.7635052090
19 1.9703133610 37.7338185700
20 1.9445902125 39.6784087825
21 1.9400426601 41.6184514426
22 0.0540233983 41.6724748409
23 0.0431999566 41.7156747974
24 0.0213013421 41.7369761396
25 0.0181798419 41.7551559815
26 0.0164594640 41.7716154455
27 0.0154386706 41.7870541161
28 0.0144681206 41.8015222367
29 0.0132783611 41.8148005978
30 0.0120090394 41.8268096371
31 0.0109469706 41.8377566078
32 0.0102995522 41.8480561600
33 0.0102300764 41.8582862364
34 0.0093446852 41.8676309216
35 0.0074607336 41.8750916552
36 0.0067720241 41.8818636793
37 0.0060953017 41.8879589810
38 0.0059671133 41.8939260943
39 0.0051006372 41.8990267315
40 0.0049865295 41.9040132610
41 0.0049574767 41.9089707377
42 0.0045308792 41.9135016169
43 0.0044578186 41.9179594355
44 0.0044474766 41.9224069121
45 0.0043036221 41.9267105342
46 0.0042708046 41.9309813388
47 0.0041791956 41.9351605344
48 0.0040439128 41.9392044472
49 0.0040289066 41.9432333538
50 0.0036419637 41.9468753175
51 0.0034992081 41.9503745255
52 0.0032470552 41.9536215807
53 0.0031007781 41.9567223588
54 0.0028513453 41.9595737041
55 0.0022309630 41.9618046671
56 0.0022236613 41.9640283283
57 0.0020689812 41.9660973095
58 0.0019973743 41.9680946838
59 0.0019673175 41.9700620013
60 0.0019040645 41.9719660658
61 0.0018227607 41.9737888265
62 0.0017390994 41.9755279259
63 0.0015366755 41.9770646015
64 0.0015041317 41.9785687331
65 0.0013787044 41.9799474375
66 0.0012211759 41.9811686134
67 0.0011697232 41.9823383366
68 0.0011272887 41.9834656254
69 0.0010723318 41.9845379572
70 0.0010205675 41.9855585247
71 0.0009250482 41.9864835729
72 0.0008439201 41.9873274929
73 0.0008377472 41.9881652401
74 0.0008090192 41.9889742593
75 0.0008067436 41.9897810029
76 0.0008059513 41.9905869541
77 0.0007304038 41.9913173580
78 0.0007089418 41.9920262998
79 0.0006945653 41.9927208651
80 0.0006012403 41.9933221054
81 0.0006005267 41.9939226321
82 0.0005108808 41.9944335129
83 0.0004937784 41.9949272913
84 0.0004745181 41.9954018094
85 0.0004708481 41.9958726575
86 0.0004268796 41.9962995371
87 0.0004094812 41.9967090183
88 0.0003855000 41.9970945183
89 0.0003397356 41.9974342539
90 0.0003363689 41.9977706228
91 0.0002947377 41.9980653605
92 0.0002869732 41.9983523337
93 0.0002477664 41.9986001002
94 0.0002203064 41.9988204066
95 0.0001734924 41.9989938990
96 0.0001498712 41.9991437702
97 0.0001407251 41.9992844953
98 0.0001348828 41.9994193781
99 0.0001144349 41.9995338129
100 0.0001083926 41.9996422055
101 0.0001077553 41.9997499609
102 0.0000946896 41.9998446505
103 0.0000929118 41.9999375623
104 0.0000624377 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.472434 s ] [ CPU TIME: 3495.740842 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.473514 s ] [ CPU TIME: 3495.817390 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:24