Date: 16/11/2020 09:14:38
===============
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 : tetrazine


Task server running : tcp://172.28.1.42:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.009003 GB ] [ VIRT MEM :       0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.030056  s ] [ CPU  TIME:       0.041402  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.009003 GB ] [ VIRT MEM :       0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.104676  s ] [ CPU  TIME:       0.042851  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.009209 GB ] [ VIRT MEM :       0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.164945  s ] [ CPU  TIME:       0.044066  s ] <<<<< ..
 
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.009209 GB ] [ VIRT MEM :       0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.181912  s ] [ CPU  TIME:       0.045153  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.009209 GB ] [ VIRT MEM :       0.137352 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.182500  s ] [ CPU  TIME:       0.045594  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.010811 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.282784  s ] [ CPU  TIME:       0.115213  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011059 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.288563  s ] [ CPU  TIME:       0.392335  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011097 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.293264  s ] [ CPU  TIME:       0.638518  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_power ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011108 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.296548  s ] [ CPU  TIME:       0.840554  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011280 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.320096  s ] [ CPU  TIME:       2.362052  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011280 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.344445  s ] [ CPU  TIME:       3.917592  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011295 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.347516  s ] [ CPU  TIME:       4.109229  s ] <<<<< ..
 
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011303 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.351328  s ] [ CPU  TIME:       4.357237  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.011303 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.354112  s ] [ CPU  TIME:       4.537915  s ] <<<<< ..
 

Nuclear Coordinates (Angstroms)
===============================

================ ============ ============ ============ ============
      Atom          Charge          X            Y            Z 
================ ============ ============ ============ ============
C                    6.000000     0.000000     0.000000     1.260543
C                    6.000000     0.000000     0.000000    -1.260543
N                    7.000000     1.194211     0.000000     0.661330
N                    7.000000    -1.194211     0.000000     0.661330
N                    7.000000     1.194211     0.000000    -0.661330
N                    7.000000    -1.194211     0.000000    -0.661330
H                    1.000000     0.000000     0.000000     2.338174
H                    1.000000     0.000000     0.000000    -2.338174
================ ============ ============ ============ ============

.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011303 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.358772  s ] [ CPU  TIME:       4.844742  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011303 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.365315  s ] [ CPU  TIME:       5.268733  s ] <<<<< ..
 
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.011517 GB ] [ VIRT MEM :       4.856548 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.366698  s ] [ CPU  TIME:       5.359022  s ] <<<<< ..
 
* mo_num                                                        94
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.015385 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.445697  s ] [ CPU  TIME:      10.542001  s ] <<<<< ..
 
.. >>>>> [ IO READ: level_shift ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.015385 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.446487  s ] [ CPU  TIME:      10.595419  s ] <<<<< ..
 
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.015385 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.447268  s ] [ CPU  TIME:      10.648256  s ] <<<<< ..
 
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.015385 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.483962  s ] [ CPU  TIME:      13.101568  s ] <<<<< ..
 
 AO map initialized :               12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.015995 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.486982  s ] [ CPU  TIME:      13.304943  s ] <<<<< ..
 
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.016239 GB ] [ VIRT MEM :       4.942696 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       0.487865  s ] [ CPU  TIME:      13.364290  s ] <<<<< ..
 
 Providing the AO integrals
 Sorting the map
 AO integrals provided:
  Size of AO map :            73.3387241363525      MB
  Number of AO integrals :               6519315
  cpu  time :   303.582710000000      s
  wall time :   4.77062988281250      s  ( x    63.6357708431207       )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.124737 GB ] [ VIRT MEM :       5.250702 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.450586  s ] [ CPU  TIME:     333.810917  s ] <<<<< ..
 
 Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.127949 GB ] [ VIRT MEM :       5.373333 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.455215  s ] [ CPU  TIME:     333.947571  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.127949 GB ] [ VIRT MEM :       5.373333 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.455920  s ] [ CPU  TIME:     333.972810  s ] <<<<< ..
 
 * mo_label          no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.134296 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.754342  s ] [ CPU  TIME:     346.270431  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.134296 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.754700  s ] [ CPU  TIME:     346.296550  s ] <<<<< ..
 
* Nuclear repulsion energy                           212.8576748109533    
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.137566 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.796402  s ] [ CPU  TIME:     349.249185  s ] <<<<< ..
 
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.137600 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.799113  s ] [ CPU  TIME:     349.441172  s ] <<<<< ..
 
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.137611 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.800397  s ] [ CPU  TIME:     349.531714  s ] <<<<< ..
 
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.137611 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.801188  s ] [ CPU  TIME:     349.587510  s ] <<<<< ..
 
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
 
.. >>>>> [ RES  MEM :       0.137611 GB ] [ VIRT MEM :       5.373516 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.801981  s ] [ CPU  TIME:     349.643317  s ] <<<<< ..
 
 
.. >>>>> [ RES  MEM :       0.137611 GB ] [ VIRT MEM :       5.375767 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       6.802428  s ] [ CPU  TIME:     349.675182  s ] <<<<< ..
 
 Energy of the guess =   -278.808388470748     
==== ================ ================ ================ ================
  N          Energy      Energy diff       DIIS error     Level shift   
==== ================ ================ ================ ================
   1  -292.3931235095   -13.5847350388     0.7363069067     0.0000000000   1
   2  -293.9175920511    -1.5244685415     0.4465448689     0.0000000000   2
   3  -294.5896876334    -0.6720955823     0.0963631056     0.0000000000   3
   4  -294.6141781927    -0.0244905593     0.0163467747     0.0000000000   4
   5  -294.6155942854    -0.0014160927     0.0041334986     0.0000000000   5
   6  -294.6157352879    -0.0001410025     0.0013687362     0.0000000000   6
   7  -294.6157420665    -0.0000067786     0.0005912161     0.0000000000   7
   8  -294.6157429244    -0.0000008578     0.0002010017     0.0000000000   8
   9  -294.6157427197     0.0000002047     0.0002104378     0.0000000000   0
  10  -294.6157430110    -0.0000002913     0.0000911826     0.0000000000   1
  11  -294.6157430608    -0.0000000499     0.0000515139     0.0000000000   0
  12  -294.6157430712    -0.0000000103     0.0000247832     0.0000000000   1
  13  -294.6157430735    -0.0000000023     0.0000136840     0.0000000000   0
  14  -294.6157430741    -0.0000000005     0.0000071632     0.0000000000   1
  15  -294.6157430742    -0.0000000001     0.0000038669     0.0000000000   0
  16  -294.6157430742    -0.0000000000     0.0000021892     0.0000000000   1
==== ================ ================ ================ ================
 
 
.. >>>>> [ RES  MEM :       0.139862 GB ] [ VIRT MEM :       5.375767 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       9.744660  s ] [ CPU  TIME:     543.924815  s ] <<<<< ..
 
MOs are now **Canonical**

Eigenvalues
-----------

======== ================
       1   -15.6632238096
       2   -15.6631869070
       3   -15.6623534035
       4   -15.6623503547
       5   -11.3436076930
       6   -11.3435726771
       7    -1.4433131134
       8    -1.3388389677
       9    -1.1928931374
      10    -1.0265303110
      11    -0.9600940055
      12    -0.7897941805
      13    -0.7503260941
      14    -0.6989104122
      15    -0.6452383260
      16    -0.5629197030
      17    -0.5318369185
      18    -0.5247179416
      19    -0.4947396999
      20    -0.4331415282
      21    -0.4161948249
      22     0.0352346538
      23     0.0857652343
      24     0.2049806338
      25     0.2051314694
      26     0.2936570123
      27     0.3258837241
      28     0.3535264417
      29     0.4332711900
      30     0.4826753776
      31     0.5132053352
      32     0.6061883742
      33     0.6464596375
      34     0.6843590535
      35     0.6913765350
      36     0.6927044233
      37     0.7247810110
      38     0.8320154120
      39     0.8721108165
      40     0.8984811319
      41     0.9135278395
      42     0.9140081068
      43     0.9635914244
      44     0.9737351892
      45     0.9779762909
      46     1.0263739670
      47     1.0356396321
      48     1.0690420506
      49     1.0939221172
      50     1.0963874408
      51     1.1387214228
      52     1.1609922953
      53     1.1768040823
      54     1.2790395520
      55     1.2921341676
      56     1.3501170986
      57     1.3823295025
      58     1.4748759870
      59     1.5436904702
      60     1.5760080741
      61     1.6222545642
      62     1.6638286347
      63     1.6904677257
      64     1.7251885292
      65     1.7883298303
      66     1.7968765173
      67     1.8635492267
      68     1.8948507315
      69     1.8988373245
      70     1.9797262669
      71     1.9831191791
      72     2.0240642169
      73     2.1825332070
      74     2.3167709272
      75     2.3644153700
      76     2.3655235916
      77     2.4128939703
      78     2.4466618146
      79     2.5190764173
      80     2.5526510363
      81     2.6077414331
      82     2.6383524225
      83     2.6653548415
      84     2.7544381758
      85     2.7699681569
      86     2.8134079815
      87     3.0085766924
      88     3.0111474465
      89     3.0803374305
      90     3.1086903217
      91     3.2018842110
      92     3.2214121077
      93     3.4310412804
      94     3.7651351131
======== ================

 
.. >>>>> [ RES  MEM :       0.140072 GB ] [ VIRT MEM :       5.514488 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       9.750935  s ] [ CPU  TIME:     544.361845  s ] <<<<< ..
 
* SCF energy                                        -294.6157430742373    
 
.. >>>>> [ RES  MEM :       0.140221 GB ] [ VIRT MEM :       5.514488 GB ] <<<<< ..
.. >>>>> [ WALL TIME:       9.852756  s ] [ CPU  TIME:     550.728142  s ] <<<<< ..
 
Wall time: 0:00:17