diff --git a/cyclopentadiene/cc-pvdz/cyclopentadiene.mo b/cyclopentadiene/cc-pvdz/cyclopentadiene.mo
new file mode 100644
index 0000000..7dd5c18
--- /dev/null
+++ b/cyclopentadiene/cc-pvdz/cyclopentadiene.mo
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diff --git a/pyrazine/cc-pvdz/pyrazine.localized.nofci.out b/pyrazine/cc-pvdz/pyrazine.localized.nofci.out
index a28744a..69a32e3 100644
--- a/pyrazine/cc-pvdz/pyrazine.localized.nofci.out
+++ b/pyrazine/cc-pvdz/pyrazine.localized.nofci.out
@@ -4581,3 +4581,186 @@ Iter       Energy          S^2       Residual
         60   -263.5319012814   0.391E-03    0.7528985409    0.0117189050  33963.2435          
         61   -263.5319558480   0.388E-03    0.7532423294    0.0117272096  34295.0153          
         62   -263.5320005938   0.384E-03    0.7534877596    0.0117342564  34608.6808          
+        63   -263.5320587629   0.366E-03    0.7540266803    0.0117403987  35008.8302          
+        64   -263.5320462284   0.360E-03    0.7538487837    0.0117397223  35426.5468          
+        67   -263.5319658616   0.348E-03    0.7530409808    0.0117315130  35511.2110          
+        68   -263.5318967167   0.350E-03    0.7523630219    0.0117242580  35832.7420          
+        69   -263.5318844021   0.345E-03    0.7522345612    0.0117229214  36065.5539          
+        70   -263.5318660460   0.341E-03    0.7520088630    0.0117214646  36475.6525          
+        71   -263.5318418318   0.337E-03    0.7518770441    0.0117173526  36493.1920          
+        72   -263.5319221231   0.328E-03    0.7524405945    0.0117290077  37098.7168          
+        74   -263.5319443948   0.325E-03    0.7526420470    0.0117320858  37176.2258          
+        75   -263.5319993168   0.325E-03    0.7531276140    0.0117386848  37393.2169          
+        76   -263.5320046641   0.321E-03    0.7530891669    0.0117405093  37572.9878          
+        77   -263.5319633442   0.319E-03    0.7528215317    0.0117347770  37998.9905          
+        78   -263.5319646163   0.315E-03    0.7528853036    0.0117341488  38269.6422          
+        79   -263.5319751389   0.311E-03    0.7528705824    0.0117366625  38593.3042          
+        80   -263.5319803020   0.299E-03    0.7528118771    0.0117386862  38793.7388          
+        81   -263.5319758127   0.296E-03    0.7527230160    0.0117388084  39066.7930          
+        82   -263.5319876551   0.292E-03    0.7528739831    0.0117393934  39135.4283          
+        83   -263.5319741958   0.289E-03    0.7526093174    0.0117395825  39433.2972          
+        84   -263.5319767167   0.285E-03    0.7527122242    0.0117386999  39599.2628          
+        85   -263.5319923997   0.283E-03    0.7528488819    0.0117405583  39755.0485          
+        86   -263.5319929300   0.279E-03    0.7527825024    0.0117416962  40111.2271          
+        87   -263.5319733644   0.277E-03    0.7526156515    0.0117392772  40381.0079          
+        88   -263.5320194640   0.276E-03    0.7530016214    0.0117455997  40614.4269          
+        90   -263.5320255018   0.270E-03    0.7529947687    0.0117471658  41035.6028          
+        91   -263.5320309945   0.267E-03    0.7531908735    0.0117462331  41188.8508          
+        92   -263.5320067797   0.265E-03    0.7529758808    0.0117432279  41355.9813          
+        93   -263.5320299947   0.263E-03    0.7532079287    0.0117454934  41573.3796          
+        94   -263.5320443926   0.261E-03    0.7533663715    0.0117466700  42025.0457          
+        96   -263.5320733917   0.259E-03    0.7536062092    0.0117500505  42091.4772          
+        97   -263.5320299990   0.250E-03    0.7531711859    0.0117456833  42467.1106          
+        98   -263.5320912240   0.255E-03    0.7539231653    0.0117504032  42780.9198          
+       100   -263.5320622179   0.255E-03    0.7536451146    0.0117470359  42858.0646          
+       101   -263.5320764217   0.252E-03    0.7537800021    0.0117487839  43242.5719          
+       103   -263.5320566966   0.248E-03    0.7536774799    0.0117458980  43282.2107          
+       104   -263.5320535317   0.246E-03    0.7536709146    0.0117452498  43576.3417          
+       105   -263.5320307701   0.244E-03    0.7534020503    0.0117434045  43874.7341          
+       106   -263.5320155954   0.242E-03    0.7532658718    0.0117415630  44121.5168          
+       108   -263.5320617574   0.253E-03    0.7538151666    0.0117450402  44445.5698          
+       110   -263.5320551634   0.250E-03    0.7537101383    0.0117451855  44569.6528          
+       111   -263.5320423437   0.248E-03    0.7535622221    0.0117442697  44768.4682          
+       112   -263.5320425050   0.246E-03    0.7535850129    0.0117438912  45284.6098          
+       114   -263.5320343917   0.242E-03    0.7534862430    0.0117432161  45450.8842          
+       115   -263.5320219187   0.240E-03    0.7533218762    0.0117426950  45599.2018          
+       116   -263.5320351266   0.239E-03    0.7533670107    0.0117451707  45850.7139          
+       117   -263.5320272548   0.237E-03    0.7533223352    0.0117439334  45944.8367          
+       118   -263.5320997889   0.236E-03    0.7539587188    0.0117523856  45951.8348          
+       119   -263.5320896126   0.234E-03    0.7538955206    0.0117508775  46016.8824          
+       120   -263.5320724433   0.233E-03    0.7537277622    0.0117489594  46291.1205          
+       121   -263.5320800967   0.231E-03    0.7537488737    0.0117505272  46327.7868          
+       122   -263.5320535234   0.231E-03    0.7534729447    0.0117481397  46553.3041          
+       123   -263.5320770263   0.230E-03    0.7537108740    0.0117504439  46744.9298          
+       124   -263.5320509316   0.230E-03    0.7534910033    0.0117472498  47014.1093          
+       125   -263.5320370108   0.228E-03    0.7533323479    0.0117460017  47282.2138          
+       126   -263.5320433053   0.227E-03    0.7533807202    0.0117468817  47487.1566          
+       127   -263.5320334863   0.225E-03    0.7532759214    0.0117458672  47553.3578          
+       128   -263.5320145286   0.224E-03    0.7531080629    0.0117436654  47783.3932          
+       129   -263.5319807432   0.213E-03    0.7529517515    0.0117379265  47876.6728          
+       131   -263.5319862228   0.211E-03    0.7530146186    0.0117386066  48077.5903          
+       132   -263.5319944023   0.210E-03    0.7530422236    0.0117400344  48194.1690          
+       133   -263.5319737421   0.209E-03    0.7528906000    0.0117371616  48236.9761          
+       134   -263.5319514541   0.209E-03    0.7526574853    0.0117350576  48494.4798          
+       135   -263.5319354684   0.208E-03    0.7525090986    0.0117331450  48541.5578          
+       136   -263.5319510369   0.207E-03    0.7526711376    0.0117345270  48706.1063          
+       137   -263.5319269193   0.207E-03    0.7524652813    0.0117315197  48977.9711          
+       138   -263.5319323629   0.206E-03    0.7525149071    0.0117320621  49155.7471          
+       139   -263.5319482872   0.205E-03    0.7526405228    0.0117341083  49300.1528          
+       141   -263.5319446823   0.204E-03    0.7525691269    0.0117338676  49478.1455          
+       142   -263.5319531095   0.212E-03    0.7525531432    0.0117361942  49622.0410          
+       143   -263.5319473298   0.210E-03    0.7525469265    0.0117351342  49868.5847          
+       144   -263.5319347495   0.209E-03    0.7524289575    0.0117337154  50027.1982          
+       146   -263.5319422447   0.207E-03    0.7525556534    0.0117338037  50248.5518          
+       147   -263.5319311396   0.206E-03    0.7524706836    0.0117324108  50491.1636          
+       148   -263.5319300868   0.205E-03    0.7524759336    0.0117321356  50585.3078          
+       149   -263.5319297317   0.203E-03    0.7524512706    0.0117324078  50906.6319          
+       151   -263.5318891483   0.193E-03    0.7521379911    0.0117270450  51048.9908          
+       152   -263.5318706431   0.193E-03    0.7519638177    0.0117252158  51244.0196          
+       153   -263.5318688795   0.192E-03    0.7519325887    0.0117251683  51496.4857          
+       154   -263.5318652137   0.191E-03    0.7518913017    0.0117249536  51647.6078          
+       155   -263.5318492171   0.190E-03    0.7517827412    0.0117226900  51902.0750          
+       156   -263.5318421323   0.189E-03    0.7517424617    0.0117214052  51996.2950          
+       157   -263.5318266630   0.188E-03    0.7516287884    0.0117192878  52191.5879          
+       158   -263.5318311968   0.187E-03    0.7516128283    0.0117205127  52319.2962          
+       159   -263.5317837508   0.184E-03    0.7510154431    0.0117175192  52439.3758          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      36.511463 GB ] [ VIRT MEM :      50.389488 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:  365106.327300  s ] [ CPU  TIME: **************  s ] <<<<< ..
+ 
+* Number of generators                                    41931914
+ 
+.. >>>>> [ RES  MEM :      36.511463 GB ] [ VIRT MEM :      50.389488 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:  365106.414638  s ] [ CPU  TIME: **************  s ] <<<<< ..
+ 
+* Number of selectors                                     41931914
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8893365966873890    
+ 
+Summary at N_det =     41943040
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.43911443
+# PT2            -0.09266933     0.00018358
+# rPT2           -0.09159605     0.00018145
+#
+# E+PT2        -263.53178375     0.00018358
+# E+rPT2       -263.53071047     0.00018145
+# ============ =============================
+ 
+ N_det             =     41943040
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   5.038138648793020E-003
+ E               =   -263.439114425771     
+ Variance        =   0.751015443142407     
+ PT norm         =   0.108247490512892     
+ PT2             =  -9.266932505702061E-002
+ rPT2            =  -9.159604662187053E-002
+ E+PT2            =   -263.531783750828       +/-   1.835783412558893E-004
+ E+rPT2           =   -263.530710472393       +/-   1.814521719467966E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.082044268954     
+ Ven  =   -1032.08738277255     
+ Vee  =    296.443532189369     
+ Vecp =   0.000000000000000E+000
+ T    =    263.122691888459     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0939       -263.65314702
+    -0.0959       -263.62449433
+    -0.0971       -263.61964299
+    -0.0984       -263.61564857
+    -0.0999       -263.61029913
+    -0.1034       -263.60220646
+    -0.1087       -263.60468351
+ =========== ===================
+ 
+* Number of unique beta determinants                       4983878
+* Number of unique alpha determinants                      4961110
+ 
+.. >>>>> [ RES  MEM :      49.674648 GB ] [ VIRT MEM :      64.959000 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:  432524.045871  s ] [ CPU  TIME: **************  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                  83886080
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         125.9732737205923    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
diff --git a/pyrazine/cc-pvdz/slurm-504433.out b/pyrazine/cc-pvdz/slurm-504433.out
index eba2f4a..d8d2ee1 100644
--- a/pyrazine/cc-pvdz/slurm-504433.out
+++ b/pyrazine/cc-pvdz/slurm-504433.out
@@ -50562,3 +50562,3429 @@ Virtual orbitals after localization :  Average : 3.55989302966; Median : 2.96203
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diff --git a/pyridazine/cc-pvdz/pyridazine.localized.nofci.out b/pyridazine/cc-pvdz/pyridazine.localized.nofci.out
new file mode 100644
index 0000000..4055898
--- /dev/null
+++ b/pyridazine/cc-pvdz/pyridazine.localized.nofci.out
@@ -0,0 +1,4366 @@
+Date: 04/12/2020 11:53:00
+===============
+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 : pyridazine.localized
+
+
+Task server running : tcp://172.28.1.30:41279
+* mo_num                                                       104
+.. >>>>> [ IO READ: mo_class ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010891 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.043622  s ] [ CPU  TIME:       2.923888  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010891 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.053891  s ] [ CPU  TIME:       3.591757  s ] <<<<< ..
+ 
+* N_int                                                          2
+ MO map initialized:               14908530
+.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011101 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.063626  s ] [ CPU  TIME:       4.242389  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011101 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.065483  s ] [ CPU  TIME:       4.367464  s ] <<<<< ..
+ 
+ AO map initialized :               18638565
+.. >>>>> [ IO READ: ao_power ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011425 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.084248  s ] [ CPU  TIME:       5.637649  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011467 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.099235  s ] [ CPU  TIME:       6.674720  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_expo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011497 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.116495  s ] [ CPU  TIME:       7.843916  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_coef ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011551 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.140140  s ] [ CPU  TIME:       9.451289  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011719 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.148260  s ] [ CPU  TIME:      10.011797  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011719 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.149427  s ] [ CPU  TIME:      10.093848  s ] <<<<< ..
+ 
+ Providing the AO integrals
+.. >>>>> [ IO READ: nucl_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013195 GB ] [ VIRT MEM :       5.014393 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.244879  s ] [ CPU  TIME:      15.601406  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_label ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013332 GB ] [ VIRT MEM :       5.014393 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.260515  s ] [ CPU  TIME:      16.662958  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013359 GB ] [ VIRT MEM :       5.014393 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.289618  s ] [ CPU  TIME:      18.665177  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       0.013371 GB ] [ VIRT MEM :       5.014393 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.292702  s ] [ CPU  TIME:      18.882627  s ] <<<<< ..
+ 
+
+Nuclear Coordinates (Angstroms)
+===============================
+
+================ ============ ============ ============ ============
+      Atom          Charge          X            Y            Z 
+================ ============ ============ ============ ============
+C                    6.000000     0.000000     0.688729    -1.225325
+C                    6.000000     0.000000    -0.688729    -1.225325
+C                    6.000000     0.000000     1.319090     0.018592
+C                    6.000000     0.000000    -1.319090     0.018592
+N                    7.000000     0.000000     0.667971     1.180619
+N                    7.000000     0.000000    -0.667971     1.180619
+H                    1.000000     0.000000     2.396137     0.102130
+H                    1.000000     0.000000    -2.396137     0.102130
+H                    1.000000     0.000000     1.264794    -2.137705
+H                    1.000000     0.000000    -1.264794    -2.137705
+================ ============ ============ ============ ============
+
+ Sorting the map
+ AO integrals provided:
+  Size of AO map :            113.518476486206      MB
+  Number of AO integrals :               9772013
+  cpu  time :   370.365204000000      s
+  wall time :   5.88860583305359      s  ( x    62.8952275802002       )
+ 
+ AO -> MO integrals transformation
+ ---------------------------------
+ 
+ Read  mo_coef
+.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.128689 GB ] [ VIRT MEM :       5.191395 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       6.088667  s ] [ CPU  TIME:     380.959044  s ] <<<<< ..
+ 
+ Buffers :    39.22267     MB / core
+   44.54546     % in    2.79818701744080      s  2.433395385742188E-002 MB
+   72.72727     % in    5.32325410842896      s   204.399658203125      MB
+ Molecular integrals provided:
+  Size of MO map              202.498928070068      MB
+  Number of MO integrals:               10530301
+  cpu  time :   408.317866000000      s
+  wall time :   7.12291693687439      s  ( x    57.3245300511919      )
+.. >>>>> [ IO READ: n_states ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.923557 GB ] [ VIRT MEM :       6.055614 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.163703  s ] [ CPU  TIME:     788.955412  s ] <<<<< ..
+ 
+ * mo_label          Natural
+.. >>>>> [ IO READ: read_wf ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.923557 GB ] [ VIRT MEM :       6.055614 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.197010  s ] [ CPU  TIME:     791.314814  s ] <<<<< ..
+ 
+* Number of determinants                                         1
+* Dimension of the psi arrays                             83886078
+.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.548382 GB ] [ VIRT MEM :       6.681107 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.683236  s ] [ CPU  TIME:     802.672978  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.548382 GB ] [ VIRT MEM :       6.681107 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.683896  s ] [ CPU  TIME:     802.673439  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.048458 GB ] [ VIRT MEM :       9.181599 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.102899  s ] [ CPU  TIME:     806.062901  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       4.048714 GB ] [ VIRT MEM :       9.181599 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.220005  s ] [ CPU  TIME:     809.820553  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: selection_factor ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.048714 GB ] [ VIRT MEM :       9.181599 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.220828  s ] [ CPU  TIME:     809.878698  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.048954 GB ] [ VIRT MEM :      11.682091 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.222276  s ] [ CPU  TIME:     809.973922  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: s2_eig ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.063412 GB ] [ VIRT MEM :      11.699703 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.225403  s ] [ CPU  TIME:     810.183788  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: variance_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.063412 GB ] [ VIRT MEM :      11.699703 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.226209  s ] [ CPU  TIME:     810.240657  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.063412 GB ] [ VIRT MEM :      11.699703 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.227847  s ] [ CPU  TIME:     810.355652  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.063412 GB ] [ VIRT MEM :      11.699703 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.228690  s ] [ CPU  TIME:     810.414922  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.068241 GB ] [ VIRT MEM :      13.592289 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.834655  s ] [ CPU  TIME:     846.636303  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.068241 GB ] [ VIRT MEM :      13.592289 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.859346  s ] [ CPU  TIME:     847.396899  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071587 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.900967  s ] [ CPU  TIME:     850.172456  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071587 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.902248  s ] [ CPU  TIME:     850.262373  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071587 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.940684  s ] [ CPU  TIME:     851.446181  s ] <<<<< ..
+ 
+ Providing the one-electron integrals
+.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071587 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.942800  s ] [ CPU  TIME:     851.596512  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.000412  s ] [ CPU  TIME:     855.681934  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.006395  s ] [ CPU  TIME:     856.106312  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.027413  s ] [ CPU  TIME:     857.595451  s ] <<<<< ..
+ 
+ Read  n_states_diag
+.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.029430  s ] [ CPU  TIME:     857.738962  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.029738  s ] [ CPU  TIME:     857.762383  s ] <<<<< ..
+ 
+* Nuclear repulsion energy                           208.2702930201580    
+.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.071777 GB ] [ VIRT MEM :      13.658508 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.053401  s ] [ CPU  TIME:     859.437542  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.759285 GB ] [ VIRT MEM :      18.348469 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.092087  s ] [ CPU  TIME:     878.898246  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.759285 GB ] [ VIRT MEM :      18.348469 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.092783  s ] [ CPU  TIME:     878.898723  s ] <<<<< ..
+ 
+* Target maximum memory (GB)                                  2000
+.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.759285 GB ] [ VIRT MEM :      18.348469 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.104030  s ] [ CPU  TIME:     878.899496  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.759285 GB ] [ VIRT MEM :      18.348469 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.142318  s ] [ CPU  TIME:     878.935010  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.6681224264412    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             1
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             1
+* Number of unique alpha determinants                            1
+.. >>>>> [ IO READ: weight_selection ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.760017 GB ] [ VIRT MEM :      23.350693 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.723895  s ] [ CPU  TIME:     898.991797  s ] <<<<< ..
+ 
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.760017 GB ] [ VIRT MEM :      23.350693 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.724805  s ] [ CPU  TIME:     899.056814  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: h0_type ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.760017 GB ] [ VIRT MEM :      26.476677 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.726031  s ] [ CPU  TIME:     899.136331  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.760017 GB ] [ VIRT MEM :      26.476677 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.726421  s ] [ CPU  TIME:     899.164271  s ] <<<<< ..
+ 
+* Number of generators                                           1
+ 
+.. >>>>> [ RES  MEM :       9.760017 GB ] [ VIRT MEM :      26.476677 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.726797  s ] [ CPU  TIME:     899.191647  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+* Number of comb teeth                                           1
+* Number of core     MOs                                         6
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.6681224264412    
+* Estimated memory/thread (Gb)                      0.1490116119384766E-06
+* Number of virtual  MOs                                         0
+* Number of active   MOs                                        98
+ 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
+* Number of inactive MOs                                         0
+.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761806 GB ] [ VIRT MEM :      33.354233 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.901909  s ] [ CPU  TIME:     929.227075  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pruning ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761200 GB ] [ VIRT MEM :      33.354233 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      33.589699  s ] [ CPU  TIME:     929.904811  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.761200 GB ] [ VIRT MEM :      33.354233 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.574636  s ] [ CPU  TIME:     960.747125  s ] <<<<< ..
+ 
+* Number of generators                                           1
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Saved determinants                                             5
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.761234 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.736423  s ] [ CPU  TIME:     965.754889  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                -0.2842199676255554E-02
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.66812243
+# PT2            -0.75035598     0.00000000
+# rPT2           -0.61783011     0.00000000
+#
+# E+PT2        -263.41847841     0.00000000
+# E+rPT2       -263.28595253     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.668122426441     
+ Variance        =    2.75469880815928     
+ PT norm         =   0.463143751015097     
+ PT2             =  -0.750355981575501     
+ rPT2            =  -0.617830105443883     
+ E+PT2            =   -263.418478408017       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.285952531885       +/-   0.000000000000000E+000
+ 
+ -----
+.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761234 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.738184  s ] [ CPU  TIME:     965.881243  s ] <<<<< ..
+ 
+ Energy components
+ =================
+ 
+ Vnn  : Nucleus-Nucleus   potential energy
+ Ven  : Electron-Nucleus  potential energy
+ Vee  : Electron-Electron potential energy
+ Vecp : Potential energy of the pseudo-potentials
+ T    : Electronic kinetic energy
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.19282532590     
+ Vee  =    296.695462323184     
+ Vecp =   0.000000000000000E+000
+ T    =    262.558947556115     
+ 
+ 
+.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761272 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.831240  s ] [ CPU  TIME:     972.468282  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761272 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.877237  s ] [ CPU  TIME:     975.718985  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.761272 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.919504  s ] [ CPU  TIME:     978.704023  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.761700 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      41.992145  s ] [ CPU  TIME:    1028.842061  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7025824529179    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             5
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.761871 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      43.583307  s ] [ CPU  TIME:    1051.166141  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :       9.761871 GB ] [ VIRT MEM :      33.354240 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      43.583706  s ] [ CPU  TIME:    1051.195060  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7025824529179    
+ 
+.. >>>>> [ RES  MEM :      13.199284 GB ] [ VIRT MEM :      36.793217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      48.268837  s ] [ CPU  TIME:    1082.580424  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.199284 GB ] [ VIRT MEM :      36.793217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      48.269141  s ] [ CPU  TIME:    1082.580676  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                                5
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.5893142335116864E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         4   -263.4088959151    0.00        2.6368596436    0.1992193136      0.4641          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.199471 GB ] [ VIRT MEM :      36.793217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      57.662093  s ] [ CPU  TIME:    1129.954762  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.199471 GB ] [ VIRT MEM :      36.793217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      57.662387  s ] [ CPU  TIME:    1129.955008  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5261332608785705E-01
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.70258245
+# PT2            -0.70631346     0.00000000
+# rPT2           -0.58897772     0.00000000
+#
+# E+PT2        -263.40889592     0.00000000
+# E+rPT2       -263.29156018     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.702582452918     
+ Variance        =    2.63685964357179     
+ PT norm         =   0.446339908187152     
+ PT2             =  -0.706313462201534     
+ rPT2            =  -0.588977724230735     
+ E+PT2            =   -263.408895915119       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.291560177149       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.23514095295     
+ Vee  =    296.642402128830     
+ Vecp =   0.000000000000000E+000
+ T    =    262.619863351040     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.6178       -263.40603177
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.199478 GB ] [ VIRT MEM :      36.793217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      62.974230  s ] [ CPU  TIME:    1184.553206  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7371428001566    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            10
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            10
+* Number of unique alpha determinants                           10
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.199654 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      64.561892  s ] [ CPU  TIME:    1204.904925  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.199654 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      64.562280  s ] [ CPU  TIME:    1204.932863  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7371428001566    
+ 
+.. >>>>> [ RES  MEM :      13.199654 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      67.204618  s ] [ CPU  TIME:    1234.358587  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.199654 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      67.204909  s ] [ CPU  TIME:    1234.358827  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               10
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.5947294458746910E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         9   -263.4033733564    0.00        2.5268748134    0.1855612630      0.4573          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.199680 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      77.263461  s ] [ CPU  TIME:    1282.972468  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.199680 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      77.263750  s ] [ CPU  TIME:    1282.972705  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1069085944980537    
+ 
+Summary at N_det =           10
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.73714280
+# PT2            -0.66623056     0.00000000
+# rPT2           -0.56195372     0.00000000
+#
+# E+PT2        -263.40337336     0.00000000
+# E+rPT2       -263.29909652     0.00000000
+# ============ =============================
+ 
+ N_det             =           10
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.737142800157     
+ Variance        =    2.52687481338176     
+ PT norm         =   0.430768224276257     
+ PT2             =  -0.666230556258408     
+ rPT2            =  -0.561953715109272     
+ E+PT2            =   -263.403373356415       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.299096515266       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.28333559273     
+ Vee  =    296.597783862104     
+ Vecp =   0.000000000000000E+000
+ T    =    262.678115910309     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5890       -263.45581172
+    -0.6178       -263.43062219
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.199680 GB ] [ VIRT MEM :      36.793255 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      82.645791  s ] [ CPU  TIME:    1343.999266  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7700834260077    
+* S^2 of state    1                                 0.1037785953939340E-01
+* Saved determinants                                            20
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            14
+* Number of unique alpha determinants                           14
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.199791 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      84.308964  s ] [ CPU  TIME:    1369.457454  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.199791 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      84.309365  s ] [ CPU  TIME:    1369.486387  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7700834260077    
+ 
+.. >>>>> [ RES  MEM :      13.199791 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.951256  s ] [ CPU  TIME:    1398.922268  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.199791 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.951542  s ] [ CPU  TIME:    1398.922501  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               20
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6055598706007003E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        19   -263.4021914214    0.00        2.4613483933    0.1708964540      0.5105          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.199818 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.813826  s ] [ CPU  TIME:    1450.301274  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.199818 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.814126  s ] [ CPU  TIME:    1450.301523  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1565635156500503    
+ 
+Summary at N_det =           20
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.77008343
+# PT2            -0.63210800     0.00000000
+# rPT2           -0.53984961     0.00000000
+#
+# E+PT2        -263.40219142     0.00000000
+# E+rPT2       -263.30993304     0.00000000
+# ============ =============================
+ 
+ N_det             =           20
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.037785953939340E-002
+ E               =   -262.770083426008     
+ Variance        =    2.46134839328703     
+ PT norm         =   0.413396243281128     
+ PT2             =  -0.632107995409710     
+ rPT2            =  -0.539849611186772     
+ E+PT2            =   -263.402191421417       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.309933037194       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.32164968350     
+ Vee  =    296.558709123872     
+ Vecp =   0.000000000000000E+000
+ T    =    262.722564113458     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5620       -263.57459394
+    -0.5890       -263.50900667
+    -0.6178       -263.47027321
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.199986 GB ] [ VIRT MEM :      36.793297 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     101.149155  s ] [ CPU  TIME:    1518.397945  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8070941016238    
+* S^2 of state    1                                 0.1005016320166973E-01
+* Saved determinants                                            40
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            34
+* Number of unique alpha determinants                           34
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.200169 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     103.996591  s ] [ CPU  TIME:    1544.937294  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.200169 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     103.996977  s ] [ CPU  TIME:    1544.965289  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8070941016238    
+ 
+.. >>>>> [ RES  MEM :      13.200169 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     106.654130  s ] [ CPU  TIME:    1581.251584  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.200169 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     106.654415  s ] [ CPU  TIME:    1581.251816  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               40
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6272207200527191E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        39   -263.4023471062    0.00        2.3509899804    0.1590883331      0.5990          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.200394 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     115.612262  s ] [ CPU  TIME:    1649.528414  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.200394 GB ] [ VIRT MEM :      36.793358 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     115.612551  s ] [ CPU  TIME:    1649.528652  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.2108578095092838    
+ 
+Summary at N_det =           40
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.80709410
+# PT2            -0.59525300     0.00000000
+# rPT2           -0.51355275     0.00000000
+#
+# E+PT2        -263.40234711     0.00000000
+# E+rPT2       -263.32064685     0.00000000
+# ============ =============================
+ 
+ N_det             =           40
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.005016320166973E-002
+ E               =   -262.807094101624     
+ Variance        =    2.35098998044917     
+ PT norm         =   0.398858788432905     
+ PT2             =  -0.595253004557813     
+ rPT2            =  -0.513552753102587     
+ E+PT2            =   -263.402347106182       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.320646854726       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.27238872886     
+ Vee  =    296.462278866072     
+ Vecp =   0.000000000000000E+000
+ T    =    262.732722741002     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5398       -263.52987757
+    -0.5620       -263.54899830
+    -0.5890       -263.52227475
+    -0.6178       -263.49230111
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.201973 GB ] [ VIRT MEM :      36.805241 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     121.651226  s ] [ CPU  TIME:    1729.273179  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8462061234069    
+* S^2 of state    1                                 0.1008654424215882E-02
+* Saved determinants                                            80
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            48
+* Number of unique alpha determinants                           48
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.202236 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     123.660832  s ] [ CPU  TIME:    1765.453535  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.202236 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     123.661217  s ] [ CPU  TIME:    1765.481559  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8462061234069    
+ 
+.. >>>>> [ RES  MEM :      13.202236 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     126.671498  s ] [ CPU  TIME:    1808.158175  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.202236 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     126.671785  s ] [ CPU  TIME:    1808.158408  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               80
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6705424189567566E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        70   -263.3836724174   0.824E-02    2.1900110730    0.1400574324      1.0496          
+        76   -263.3979501190    0.00        2.2350289758    0.1443754363      1.0662          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.204582 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     136.716325  s ] [ CPU  TIME:    1912.552323  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.204582 GB ] [ VIRT MEM :      36.805424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     136.716616  s ] [ CPU  TIME:    1912.552567  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.2677922635461388    
+ 
+Summary at N_det =           80
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.84620612
+# PT2            -0.55174400     0.00000000
+# rPT2           -0.48213548     0.00000000
+#
+# E+PT2        -263.39795012     0.00000000
+# E+rPT2       -263.32834160     0.00000000
+# ============ =============================
+ 
+ N_det             =           80
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.008654424215882E-003
+ E               =   -262.846206123407     
+ Variance        =    2.23502897578859     
+ PT norm         =   0.379967677945936     
+ PT2             =  -0.551743995578422     
+ rPT2            =  -0.482135475897855     
+ E+PT2            =   -263.397950118985       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.328341599305       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.28586622581     
+ Vee  =    296.398198680186     
+ Vecp =   0.000000000000000E+000
+ T    =    262.771168402058     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5136       -263.44642660
+    -0.5398       -263.48168243
+    -0.5620       -263.50647384
+    -0.5890       -263.50376631
+    -0.6178       -263.48930557
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.206181 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     142.105515  s ] [ CPU  TIME:    1979.698252  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8868461427716    
+* S^2 of state    1                                 0.7163124675876095E-02
+* Saved determinants                                           160
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            87
+* Number of unique alpha determinants                           87
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.206257 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     143.701068  s ] [ CPU  TIME:    2005.777439  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.206257 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     143.701456  s ] [ CPU  TIME:    2005.806641  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8868461427716    
+ 
+.. >>>>> [ RES  MEM :      13.206257 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     146.355098  s ] [ CPU  TIME:    2042.107547  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.206257 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     146.355383  s ] [ CPU  TIME:    2042.107780  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              160
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.7571858167648315E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         4   -263.3187015773   0.905E-01    1.9688664520    0.1065654601      1.0108          
+       154   -263.3984448382    0.00        2.1191964562    0.1312496848      1.7485          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.206440 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     156.834232  s ] [ CPU  TIME:    2199.190987  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.206440 GB ] [ VIRT MEM :      36.805492 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     156.834525  s ] [ CPU  TIME:    2199.191228  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3242198296747723    
+ 
+Summary at N_det =          160
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.88684614
+# PT2            -0.51159870     0.00000000
+# rPT2           -0.45224207     0.00000000
+#
+# E+PT2        -263.39844484     0.00000000
+# E+rPT2       -263.33908821     0.00000000
+# ============ =============================
+ 
+ N_det             =          160
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   7.163124675876095E-003
+ E               =   -262.886846142772     
+ Variance        =    2.11919645616941     
+ PT norm         =   0.362283983679414     
+ PT2             =  -0.511598695403948     
+ rPT2            =  -0.452242066684462     
+ E+PT2            =   -263.398444838176       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.339088209456       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.30406883664     
+ Vee  =    296.343777216854     
+ Vecp =   0.000000000000000E+000
+ T    =    262.803152456859     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4821       -263.50166817
+    -0.5136       -263.47430206
+    -0.5398       -263.48479000
+    -0.5620       -263.49915662
+    -0.5890       -263.49917129
+    -0.6178       -263.49018402
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.214333 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     162.972597  s ] [ CPU  TIME:    2282.354769  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.9371507239309    
+* S^2 of state    1                                 0.1967736223987775E-01
+* Saved determinants                                           320
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           129
+* Number of unique alpha determinants                          130
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.214520 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     165.545305  s ] [ CPU  TIME:    2321.322366  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.214520 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     165.545686  s ] [ CPU  TIME:    2321.350221  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.9371507239309    
+ 
+.. >>>>> [ RES  MEM :      13.214520 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     168.584609  s ] [ CPU  TIME:    2364.019302  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.214520 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     168.584899  s ] [ CPU  TIME:    2364.019538  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              320
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.9304726123809814E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.2950002061   0.116        1.7427592724    0.0844650105      1.1304          
+       208   -263.3970541146   0.327E-02    1.9695174720    0.1146165799      2.2022          
+       313   -263.3979828371    0.00        1.9746392690    0.1148420543      2.9391          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.214870 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     180.421353  s ] [ CPU  TIME:    2601.921617  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.214870 GB ] [ VIRT MEM :      36.805653 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     180.421642  s ] [ CPU  TIME:    2601.921855  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3926862862862934    
+ 
+Summary at N_det =          320
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.93715072
+# PT2            -0.46083211     0.00000000
+# rPT2           -0.41336090     0.00000000
+#
+# E+PT2        -263.39798284     0.00000000
+# E+rPT2       -263.35051162     0.00000000
+# ============ =============================
+ 
+ N_det             =          320
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.967736223987775E-002
+ E               =   -262.937150723931     
+ Variance        =    1.97463926898303     
+ PT norm         =   0.338883540867708     
+ PT2             =  -0.460832113212319     
+ rPT2            =  -0.413360898476013     
+ E+PT2            =   -263.397982837143       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.350511622407       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.32242559264     
+ Vee  =    296.270543324789     
+ Vecp =   0.000000000000000E+000
+ T    =    262.844438523762     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4522       -263.47195839
+    -0.4821       -263.48350356
+    -0.5136       -263.47591718
+    -0.5398       -263.48152410
+    -0.5620       -263.49108861
+    -0.5890       -263.49268177
+    -0.6178       -263.48770262
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.226856 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     185.996666  s ] [ CPU  TIME:    2678.767573  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.9958417849493    
+* S^2 of state    1                                 0.2079079778595078E-01
+* Saved determinants                                           640
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           225
+* Number of unique alpha determinants                          224
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.226864 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     187.671325  s ] [ CPU  TIME:    2706.130253  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.226864 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     187.671710  s ] [ CPU  TIME:    2706.158485  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.9958417849493    
+ 
+.. >>>>> [ RES  MEM :      13.226864 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     190.331194  s ] [ CPU  TIME:    2742.414648  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.226864 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     190.331484  s ] [ CPU  TIME:    2742.414885  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              640
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1277046203613281E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.3027598897   0.101        1.4838747178    0.0714085721      1.6136          
+       241   -263.3936278234   0.375E-02    1.7541627908    0.0965681436      2.6213          
+       381   -263.3969522416   0.362E-02    1.7902697564    0.0965208840      3.6226          
+       516   -263.3997187500   0.317E-02    1.8007051938    0.0971719006      4.6335          
+       629   -263.4018292101    0.00        1.8144378814    0.0975178536      5.3661          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.227539 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.018501  s ] [ CPU  TIME:    3159.899299  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.227539 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.018795  s ] [ CPU  TIME:    3159.899541  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.4684243768158859    
+ 
+Summary at N_det =          640
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.99584178
+# PT2            -0.40598743     0.00000000
+# rPT2           -0.36991419     0.00000000
+#
+# E+PT2        -263.40182921     0.00000000
+# E+rPT2       -263.36575597     0.00000000
+# ============ =============================
+ 
+ N_det             =          640
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.079079778595078E-002
+ E               =   -262.995841784949     
+ Variance        =    1.81443788137031     
+ PT norm         =   0.312278487190064     
+ PT2             =  -0.405987425169691     
+ rPT2            =  -0.369914187593543     
+ E+PT2            =   -263.401829210119       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.365755972543       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.33311685939     
+ Vee  =    296.187458990994     
+ Vecp =   0.000000000000000E+000
+ T    =    262.879523063291     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4134       -263.49554949
+    -0.4522       -263.48540511
+    -0.4821       -263.48727516
+    -0.5136       -263.48206577
+    -0.5398       -263.48421066
+    -0.5620       -263.48989086
+    -0.5890       -263.49114157
+ =========== ===================
+ 
+* Number of unique alpha determinants                          366
+* Number of unique beta determinants                           366
+.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.227665 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.063306  s ] [ CPU  TIME:    3238.486205  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: state_following ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.227665 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.064433  s ] [ CPU  TIME:    3238.552632  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.227665 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.065616  s ] [ CPU  TIME:    3238.637426  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.227665 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.066394  s ] [ CPU  TIME:    3238.692953  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.227665 GB ] [ VIRT MEM :      36.942539 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.066742  s ] [ CPU  TIME:    3238.718052  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      1280
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.2903338521718979E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -262.9960667440    0.020746   0.161E-01
+   2   -263.0593769501    0.019521   0.285E-03
+   3   -263.0603851965    0.018971   0.228E-04
+   4   -263.0604571621    0.018810   0.549E-05
+   5   -263.0604631608    0.018719   0.413E-06
+   6   -263.0604639761    0.018727   0.118E-07
+   7   -263.0604640223    0.018730   0.568E-09
+   8   -263.0604640246    0.018729   0.274E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.228577 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.122125  s ] [ CPU  TIME:    3242.666061  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.228577 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     211.122512  s ] [ CPU  TIME:    3242.694198  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.0604640246029    
+* S^2 of state    1                                 0.1872856618327019E-01
+* Saved determinants                                          1280
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.228683 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     214.445590  s ] [ CPU  TIME:    3280.831581  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.228683 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     214.445977  s ] [ CPU  TIME:    3280.859443  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          51
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.0604640246029    
+ 
+.. >>>>> [ RES  MEM :      13.228683 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     217.502236  s ] [ CPU  TIME:    3323.538949  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.228683 GB ] [ VIRT MEM :      36.972260 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     217.502551  s ] [ CPU  TIME:    3323.539209  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          51
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             1280
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1970342397689819E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4079288590   0.366E-03    1.6256639099    0.0805174817      2.5184          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.232731 GB ] [ VIRT MEM :      36.984821 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     229.659739  s ] [ CPU  TIME:    3576.055431  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.232731 GB ] [ VIRT MEM :      36.984821 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     229.660029  s ] [ CPU  TIME:    3576.055669  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          51
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5484511409622894    
+ 
+Summary at N_det =         1280
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.06046402
+# PT2            -0.34747216     0.00026886
+# rPT2           -0.32157966     0.00024882
+#
+# E+PT2        -263.40793619     0.00026886
+# E+rPT2       -263.38204368     0.00024882
+# ============ =============================
+ 
+ N_det             =         1280
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.872856618327019E-002
+ E               =   -263.060464024603     
+ Variance        =    1.62590897527626     
+ PT norm         =   0.283754488080902     
+ PT2             =  -0.347472161117346     
+ rPT2            =  -0.321579657416084     
+ E+PT2            =   -263.407936185720       +/-   2.688586056818792E-004
+ E+rPT2           =   -263.382043682019       +/-   2.488241303433408E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.34291079202     
+ Vee  =    296.101077785372     
+ Vecp =   0.000000000000000E+000
+ T    =    262.911075961888     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3699       -263.49040919
+    -0.4134       -263.49258525
+    -0.4522       -263.48834979
+    -0.4821       -263.48873753
+    -0.5136       -263.48532833
+    -0.5398       -263.48615815
+    -0.5620       -263.48963694
+ =========== ===================
+ 
+* Number of unique alpha determinants                          640
+* Number of unique beta determinants                           638
+ 
+.. >>>>> [ RES  MEM :      13.232857 GB ] [ VIRT MEM :      36.984821 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     235.060302  s ] [ CPU  TIME:    3643.061271  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      2560
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.5410317331552505E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.0604718900    0.018702   0.165E-01
+   2   -263.1232078743    0.018099   0.333E-03
+   3   -263.1243767149    0.018639   0.248E-04
+   4   -263.1244675758    0.018842   0.198E-05
+   5   -263.1244742425    0.018886   0.153E-06
+   6   -263.1244747408    0.018881   0.943E-08
+   7   -263.1244747778    0.018879   0.986E-09
+   8   -263.1244747816    0.018879   0.103E-09
+   9   -263.1244747820    0.018879   0.883E-11
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.236080 GB ] [ VIRT MEM :      37.139446 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     235.113170  s ] [ CPU  TIME:    3646.797181  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.236080 GB ] [ VIRT MEM :      37.139446 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     235.113566  s ] [ CPU  TIME:    3646.825574  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.1244747819795    
+* S^2 of state    1                                 0.1887925001778593E-01
+* Saved determinants                                          2560
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.236366 GB ] [ VIRT MEM :      37.139690 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     236.809073  s ] [ CPU  TIME:    3677.231404  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.236366 GB ] [ VIRT MEM :      37.139690 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     236.809469  s ] [ CPU  TIME:    3677.260481  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.1244747819795    
+ 
+.. >>>>> [ RES  MEM :      13.236366 GB ] [ VIRT MEM :      37.139690 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     239.465106  s ] [ CPU  TIME:    3713.491355  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.236366 GB ] [ VIRT MEM :      37.139690 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     239.465399  s ] [ CPU  TIME:    3713.491595  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             2560
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.3356687426567077E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4181691062   0.777E-03    1.4597051961    0.0645683942      4.6452          
+         8   -263.4185358619   0.278E-03    1.4621963246    0.0646178783      5.9948          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.261723 GB ] [ VIRT MEM :      37.170956 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     255.176624  s ] [ CPU  TIME:    4213.175498  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.261723 GB ] [ VIRT MEM :      37.170956 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     255.176919  s ] [ CPU  TIME:    4213.175741  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6221665921749233    
+ 
+Summary at N_det =         2560
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.12447478
+# PT2            -0.29390716     0.00023192
+# rPT2           -0.27607328     0.00021785
+#
+# E+PT2        -263.41838194     0.00023192
+# E+rPT2       -263.40054806     0.00021785
+# ============ =============================
+ 
+ N_det             =         2560
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.887925001778593E-002
+ E               =   -263.124474781980     
+ Variance        =    1.46077115525114     
+ PT norm         =   0.254162045535156     
+ PT2             =  -0.293907157238420     
+ rPT2            =  -0.276073280135131     
+ E+PT2            =   -263.418381939218       +/-   2.319231139809008E-004
+ E+rPT2           =   -263.400548062115       +/-   2.178503423239919E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.35322791531     
+ Vee  =    296.015459209957     
+ Vecp =   0.000000000000000E+000
+ T    =    262.943000903218     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3216       -263.51280848
+    -0.3699       -263.50224701
+    -0.4134       -263.49953535
+    -0.4522       -263.49528059
+    -0.4821       -263.49426603
+    -0.5136       -263.49116815
+    -0.5398       -263.49096201
+ =========== ===================
+ 
+* Number of unique alpha determinants                         1121
+* Number of unique beta determinants                          1120
+ 
+.. >>>>> [ RES  MEM :      13.262028 GB ] [ VIRT MEM :      37.170956 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     260.479335  s ] [ CPU  TIME:    4279.357880  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      5120
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1022634655237198E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.1244899287    0.018865   0.160E-01
+   2   -263.1888322215    0.016471   0.370E-03
+   3   -263.1902370982    0.016383   0.391E-04
+   4   -263.1903233547    0.016170   0.866E-05
+   5   -263.1903339108    0.016179   0.636E-06
+   6   -263.1903355058    0.016159   0.469E-07
+   7   -263.1903356870    0.016152   0.492E-08
+   8   -263.1903357065    0.016152   0.526E-09
+   9   -263.1903357085    0.016152   0.516E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.270885 GB ] [ VIRT MEM :      37.347675 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     260.575608  s ] [ CPU  TIME:    4286.258725  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.270885 GB ] [ VIRT MEM :      37.347675 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     260.576004  s ] [ CPU  TIME:    4286.287723  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.1903357085342    
+* S^2 of state    1                                 0.1615170276010244E-01
+* Saved determinants                                          5120
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.271198 GB ] [ VIRT MEM :      37.347916 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     262.348959  s ] [ CPU  TIME:    4320.105835  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.271198 GB ] [ VIRT MEM :      37.347916 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     262.349386  s ] [ CPU  TIME:    4320.136550  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          84
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.1903357085342    
+ 
+.. >>>>> [ RES  MEM :      13.271702 GB ] [ VIRT MEM :      37.347916 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     265.012996  s ] [ CPU  TIME:    4356.599474  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.271702 GB ] [ VIRT MEM :      37.347916 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     265.013317  s ] [ CPU  TIME:    4356.599743  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          84
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             5120
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6129323840141297E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4327741070   0.119E-02    1.2935788477    0.0500527935      8.8380          
+        13   -263.4332740083   0.301E-03    1.2986344525    0.0501011545     10.0777          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.326950 GB ] [ VIRT MEM :      37.402786 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     287.702024  s ] [ CPU  TIME:    5177.674080  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.326950 GB ] [ VIRT MEM :      37.402786 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     287.702341  s ] [ CPU  TIME:    5177.674345  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          84
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6922694355126918    
+ 
+Summary at N_det =         5120
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.19033571
+# PT2            -0.24294926     0.00028101
+# rPT2           -0.23135811     0.00026760
+#
+# E+PT2        -263.43328497     0.00028101
+# E+rPT2       -263.42169382     0.00026760
+# ============ =============================
+ 
+ N_det             =         5120
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.615170276010244E-002
+ E               =   -263.190335708534     
+ Variance        =    1.29880758532256     
+ PT norm         =   0.223831416765382     
+ PT2             =  -0.242949264021784     
+ rPT2            =  -0.231358106483480     
+ E+PT2            =   -263.433284972556       +/-   2.810121107405992E-004
+ E+rPT2           =   -263.421693815018       +/-   2.676049672413973E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.41356422961     
+ Vee  =    295.964039533141     
+ Vecp =   0.000000000000000E+000
+ T    =    262.988895967779     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2761       -263.53110279
+    -0.3216       -263.52284502
+    -0.3699       -263.51344173
+    -0.4134       -263.50883301
+    -0.4522       -263.50419212
+    -0.4821       -263.50215964
+    -0.5136       -263.49899107
+ =========== ===================
+ 
+* Number of unique alpha determinants                         2022
+* Number of unique beta determinants                          2022
+ 
+.. >>>>> [ RES  MEM :      13.327541 GB ] [ VIRT MEM :      37.402786 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     293.793368  s ] [ CPU  TIME:    5259.766871  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     10240
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1967820152640343E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.1903553704    0.016158   0.145E-01
+   2   -263.2493702890    0.012529   0.349E-03
+   3   -263.2507195662    0.012994   0.300E-04
+   4   -263.2508059471    0.012980   0.498E-05
+   5   -263.2508163967    0.013009   0.963E-06
+   6   -263.2508184135    0.013010   0.687E-07
+   7   -263.2508186807    0.013011   0.915E-08
+   8   -263.2508187172    0.013012   0.112E-08
+   9   -263.2508187215    0.013013   0.115E-09
+  10   -263.2508187219    0.013013   0.115E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.342476 GB ] [ VIRT MEM :      37.600151 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     294.014052  s ] [ CPU  TIME:    5275.604789  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.339252 GB ] [ VIRT MEM :      37.595562 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     294.014919  s ] [ CPU  TIME:    5275.667970  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.2508187219067    
+* S^2 of state    1                                 0.1301258973280780E-01
+* Saved determinants                                         10240
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.341686 GB ] [ VIRT MEM :      37.596039 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     296.279331  s ] [ CPU  TIME:    5319.759102  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.341686 GB ] [ VIRT MEM :      37.596039 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     296.279743  s ] [ CPU  TIME:    5319.789112  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+* PT2 Energy denominator                            -263.2508187219067    
+ 
+.. >>>>> [ RES  MEM :      13.339787 GB ] [ VIRT MEM :      37.588226 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     299.297511  s ] [ CPU  TIME:    5362.571991  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.339787 GB ] [ VIRT MEM :      37.588226 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     299.297828  s ] [ CPU  TIME:    5362.572254  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+* Number of tasks                                            10576
+* Number of fragmented tasks                                   336
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1167822360992432    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4481489599   0.134E-02    1.1487147490    0.0374349822      8.8879          
+         7   -263.4491610359   0.778E-03    1.1585879545    0.0375300269     10.9088          
+         9   -263.4489539153   0.634E-03    1.1574408728    0.0374937783     12.2989          
+        12   -263.4487382891   0.450E-03    1.1564226148    0.0374549072     14.1212          
+        14   -263.4488644417   0.389E-03    1.1573688087    0.0374741737     15.4401          
+        17   -263.4490150962   0.439E-03    1.1587162952    0.0374911600     16.8151          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.469551 GB ] [ VIRT MEM :      37.701214 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     326.868954  s ] [ CPU  TIME:    6682.310086  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.469551 GB ] [ VIRT MEM :      37.701214 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     326.869280  s ] [ CPU  TIME:    6682.310360  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.7526404060711401    
+ 
+Summary at N_det =        10240
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.25081872
+# PT2            -0.19808705     0.00042812
+# rPT2           -0.19093100     0.00041265
+#
+# E+PT2        -263.44890577     0.00042812
+# E+rPT2       -263.44174972     0.00041265
+# ============ =============================
+ 
+ N_det             =        10240
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.301258973280780E-002
+ E               =   -263.250818721907     
+ Variance        =    1.15766478153878     
+ PT norm         =   0.193596898683102     
+ PT2             =  -0.198087050818730     
+ rPT2            =  -0.190931002813344     
+ E+PT2            =   -263.448905772725       +/-   4.281189377344303E-004
+ E+rPT2           =   -263.441749724720       +/-   4.126528097983551E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.50542447911     
+ Vee  =    295.941166991259     
+ Vecp =   0.000000000000000E+000
+ T    =    263.043145745790     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2314       -263.53647071
+    -0.2761       -263.53393480
+    -0.3216       -263.52832988
+    -0.3699       -263.52093814
+    -0.4134       -263.51626006
+    -0.4522       -263.51179697
+    -0.4821       -263.50937617
+ =========== ===================
+ 
+* Number of unique alpha determinants                         4051
+* Number of unique beta determinants                          4050
+ 
+.. >>>>> [ RES  MEM :      13.470348 GB ] [ VIRT MEM :      37.701214 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     332.300132  s ] [ CPU  TIME:    6752.405223  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     20480
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.3925250470638275E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.2508286943    0.013017   0.113E-01
+   2   -263.3000493994    0.009285   0.306E-03
+   3   -263.3012067414    0.009594   0.451E-04
+   4   -263.3013023516    0.009601   0.101E-04
+   5   -263.3013214126    0.009647   0.115E-05
+   6   -263.3013252390    0.009661   0.134E-06
+   7   -263.3013258030    0.009664   0.183E-07
+   8   -263.3013258806    0.009664   0.238E-08
+   9   -263.3013258906    0.009664   0.317E-09
+  10   -263.3013258919    0.009664   0.383E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.496269 GB ] [ VIRT MEM :      37.820335 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     332.881474  s ] [ CPU  TIME:    6794.116822  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.486290 GB ] [ VIRT MEM :      37.806465 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     332.883143  s ] [ CPU  TIME:    6794.237064  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3013258919127    
+* S^2 of state    1                                 0.9663974123904750E-02
+* Saved determinants                                         20480
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.490841 GB ] [ VIRT MEM :      37.806465 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     335.037022  s ] [ CPU  TIME:    6846.372608  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.490841 GB ] [ VIRT MEM :      37.806465 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     335.037459  s ] [ CPU  TIME:    6846.404189  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* PT2 Energy denominator                            -263.3013258919127    
+ 
+.. >>>>> [ RES  MEM :      13.479774 GB ] [ VIRT MEM :      37.797184 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     337.694496  s ] [ CPU  TIME:    6882.994300  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.479774 GB ] [ VIRT MEM :      37.797184 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     337.694832  s ] [ CPU  TIME:    6882.994584  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* Number of tasks                                            21214
+* Number of fragmented tasks                                   367
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.2277225911617279    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4641109745   0.184E-02    1.0383456135    0.0281131277     11.1625          
+         6   -263.4634745798   0.830E-03    1.0287895937    0.0281090255     13.4774          
+         8   -263.4633706978   0.578E-03    1.0291895942    0.0280741168     15.6174          
+        11   -263.4633163228   0.397E-03    1.0295412115    0.0280547914     17.5201          
+        12   -263.4634689608   0.394E-03    1.0307300239    0.0280764969     19.6022          
+        15   -263.4635549437   0.338E-03    1.0322390482    0.0280744482     22.2998          
+        19   -263.4635230048   0.335E-03    1.0327085321    0.0280595231     24.1341          
+        20   -263.4635334490   0.286E-03    1.0325963949    0.0280647813     25.1441          
+        24   -263.4636717953   0.220E-03    1.0335589478    0.0280841056     27.8677          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.693253 GB ] [ VIRT MEM :      37.981728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     376.112789  s ] [ CPU  TIME:    9021.165603  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.693253 GB ] [ VIRT MEM :      37.981728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     376.113139  s ] [ CPU  TIME:    9021.165902  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8000246928105832    
+ 
+Summary at N_det =        20480
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.30132589
+# PT2            -0.16227007     0.00019699
+# rPT2           -0.15783875     0.00019161
+#
+# E+PT2        -263.46359596     0.00019699
+# E+rPT2       -263.45916464     0.00019161
+# ============ =============================
+ 
+ N_det             =        20480
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   9.663974123904750E-003
+ E               =   -263.301325891913     
+ Variance        =    1.03285077849183     
+ PT norm         =   0.167555859805988     
+ PT2             =  -0.162270066691374     
+ rPT2            =  -0.157838749150963     
+ E+PT2            =   -263.463595958604       +/-   1.969872130255346E-004
+ E+rPT2           =   -263.459164641064       +/-   1.916078296918411E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.48622111951     
+ Vee  =    295.863440011441     
+ Vecp =   0.000000000000000E+000
+ T    =    263.051162195997     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1909       -263.54222784
+    -0.2314       -263.53933221
+    -0.2761       -263.53675410
+    -0.3216       -263.53233179
+    -0.3699       -263.52633194
+    -0.4134       -263.52200783
+    -0.4522       -263.51790327
+ =========== ===================
+ 
+* Number of unique alpha determinants                         7669
+* Number of unique beta determinants                          7669
+ 
+.. >>>>> [ RES  MEM :      13.695389 GB ] [ VIRT MEM :      37.981728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     381.626808  s ] [ CPU  TIME:    9101.729567  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     40960
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.7710128277540207E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.3013286707    0.009662   0.815E-02
+   2   -263.3384720769    0.006363   0.287E-03
+   3   -263.3393841554    0.006533   0.584E-04
+   4   -263.3394739747    0.006515   0.762E-05
+   5   -263.3394911489    0.006517   0.610E-06
+   6   -263.3394937860    0.006517   0.885E-07
+   7   -263.3394941789    0.006518   0.148E-07
+   8   -263.3394942443    0.006518   0.236E-08
+   9   -263.3394942546    0.006518   0.373E-09
+  10   -263.3394942562    0.006518   0.541E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.738712 GB ] [ VIRT MEM :      38.026596 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     383.261769  s ] [ CPU  TIME:    9219.153124  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.718651 GB ] [ VIRT MEM :      37.998756 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     383.264808  s ] [ CPU  TIME:    9219.371679  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3394942562198    
+* S^2 of state    1                                 0.6518261065154363E-02
+* Saved determinants                                         40960
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.707825 GB ] [ VIRT MEM :      37.984020 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     385.599914  s ] [ CPU  TIME:    9278.571748  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      13.707825 GB ] [ VIRT MEM :      37.984020 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     385.600412  s ] [ CPU  TIME:    9278.607781  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+* PT2 Energy denominator                            -263.3394942562198    
+ 
+.. >>>>> [ RES  MEM :      13.707260 GB ] [ VIRT MEM :      37.984020 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     388.260175  s ] [ CPU  TIME:    9315.408562  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      13.707260 GB ] [ VIRT MEM :      37.984020 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     388.260555  s ] [ CPU  TIME:    9315.408887  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+* Number of tasks                                            47818
+* Number of fragmented tasks                                  5748
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.4496032416820526    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4766511029   0.112E-02    0.9463549882    0.0216187513     13.7699          
+         4   -263.4772780014   0.112E-02    0.9491939817    0.0217315535     14.8007          
+         5   -263.4770572625   0.897E-03    0.9466637952    0.0217161104     15.8163          
+         6   -263.4765216890   0.910E-03    0.9426713827    0.0216426150     18.0735          
+         7   -263.4766367094   0.789E-03    0.9418557375    0.0216893442     19.3443          
+         8   -263.4765376245   0.691E-03    0.9399942682    0.0216934280     20.8053          
+         9   -263.4767477205   0.666E-03    0.9430518204    0.0216971665     23.0567          
+        11   -263.4769916025   0.592E-03    0.9444692376    0.0217427785     25.9552          
+        14   -263.4767400129   0.530E-03    0.9442061882    0.0216782089     29.0857          
+        15   -263.4766970922   0.494E-03    0.9434869054    0.0216778493     30.1923          
+        18   -263.4767083911   0.395E-03    0.9438949703    0.0216716107     31.3252          
+        19   -263.4768388713   0.363E-03    0.9453305633    0.0216823004     33.7966          
+        20   -263.4767888019   0.348E-03    0.9446668532    0.0216805070     34.9412          
+        23   -263.4768957359   0.292E-03    0.9452926643    0.0216991097     36.6553          
+        24   -263.4769227629   0.281E-03    0.9452511473    0.0217069316     38.8734          
+        27   -263.4768294404   0.289E-03    0.9444856830    0.0216956412     40.5373          
+        28   -263.4768974381   0.299E-03    0.9456006058    0.0216953337     42.0343          
+        29   -263.4768274420   0.297E-03    0.9450479406    0.0216860789     43.4452          
+        31   -263.4767605406   0.234E-03    0.9443965289    0.0216797396     45.4232          
+        32   -263.4767371058   0.234E-03    0.9440942766    0.0216782155     46.5242          
+        34   -263.4767029926   0.201E-03    0.9438895913    0.0216730924     48.5104          
+        35   -263.4767203248   0.195E-03    0.9442105572    0.0216720813     49.7525          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.059193 GB ] [ VIRT MEM :      38.287285 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     447.378443  s ] [ CPU  TIME:   12981.552729  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      14.059193 GB ] [ VIRT MEM :      38.287285 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     447.378826  s ] [ CPU  TIME:   12981.553058  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8329280180029496    
+ 
+Summary at N_det =        40960
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.33949426
+# PT2            -0.13722607     0.00019499
+# rPT2           -0.13431518     0.00019085
+#
+# E+PT2        -263.47672032     0.00019499
+# E+rPT2       -263.47380944     0.00019085
+# ============ =============================
+ 
+ N_det             =        40960
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   6.518261065154363E-003
+ E               =   -263.339494256220     
+ Variance        =   0.944210557197832     
+ PT norm         =   0.147214405718471     
+ PT2             =  -0.137226068572046     
+ rPT2            =  -0.134315179097399     
+ E+PT2            =   -263.476720324792       +/-   1.949876862102656E-004
+ E+rPT2           =   -263.473809435317       +/-   1.908515362106227E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.48874408781     
+ Vee  =    295.809540940444     
+ Vecp =   0.000000000000000E+000
+ T    =    263.069415870988     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1578       -263.55742847
+    -0.1909       -263.54900604
+    -0.2314       -263.54430753
+    -0.2761       -263.54093172
+    -0.3216       -263.53670798
+    -0.3699       -263.53134374
+    -0.4134       -263.52724026
+ =========== ===================
+ 
+* Number of unique alpha determinants                        14743
+* Number of unique beta determinants                         14726
+ 
+.. >>>>> [ RES  MEM :      14.066536 GB ] [ VIRT MEM :      38.287285 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     453.220772  s ] [ CPU  TIME:   13085.941002  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     81920
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1523202657699585    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.3394948007    0.006518   0.550E-02
+   2   -263.3663683359    0.004439   0.273E-03
+   3   -263.3671120897    0.004560   0.602E-04
+   4   -263.3672024965    0.004562   0.543E-05
+   5   -263.3672178572    0.004558   0.433E-06
+   6   -263.3672198731    0.004558   0.669E-07
+   7   -263.3672201806    0.004559   0.120E-07
+   8   -263.3672202375    0.004559   0.208E-08
+   9   -263.3672202473    0.004559   0.343E-09
+  10   -263.3672202489    0.004559   0.564E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      14.149048 GB ] [ VIRT MEM :      38.386013 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     458.002340  s ] [ CPU  TIME:   13429.339666  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      14.108944 GB ] [ VIRT MEM :      38.330341 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     458.007637  s ] [ CPU  TIME:   13429.720639  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3672202488697    
+* S^2 of state    1                                 0.4559470541293962E-02
+* Saved determinants                                         81920
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.078419 GB ] [ VIRT MEM :      38.295143 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     461.189221  s ] [ CPU  TIME:   13501.756403  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.078419 GB ] [ VIRT MEM :      38.295143 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     461.189801  s ] [ CPU  TIME:   13501.798623  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+* PT2 Energy denominator                            -263.3672202488697    
+ 
+.. >>>>> [ RES  MEM :      14.088387 GB ] [ VIRT MEM :      38.304932 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     463.864906  s ] [ CPU  TIME:   13539.588414  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.088387 GB ] [ VIRT MEM :      38.304932 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     463.865400  s ] [ CPU  TIME:   13539.588853  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+* Number of tasks                                            98586
+* Number of fragmented tasks                                  7157
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.8933645427227020    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4893221573   0.868E-03    0.8936629395    0.0178155601     21.0567          
+         4   -263.4888402382   0.787E-03    0.8879519557    0.0177756924     24.2306          
+         5   -263.4887041951   0.562E-03    0.8861934695    0.0177730713     26.5026          
+         6   -263.4881549390   0.847E-03    0.8831518208    0.0176800959     28.9854          
+         7   -263.4886152697   0.830E-03    0.8885179654    0.0177113583     32.3256          
+         8   -263.4884833637   0.727E-03    0.8865002268    0.0177075164     34.1681          
+         9   -263.4884046190   0.657E-03    0.8856847222    0.0176997351     36.6816          
+        11   -263.4884894037   0.572E-03    0.8862907443    0.0177078359     39.0189          
+        12   -263.4883163956   0.566E-03    0.8852348152    0.0176793029     40.8017          
+        14   -263.4879449385   0.565E-03    0.8815864296    0.0176392858     43.8356          
+        15   -263.4878310308   0.549E-03    0.8813550138    0.0176142565     46.0735          
+        17   -263.4878578482   0.513E-03    0.8818649667    0.0176112897     47.6077          
+        18   -263.4877546873   0.494E-03    0.8807685638    0.0176033443     48.6310          
+        19   -263.4875049758   0.531E-03    0.8783218827    0.0175765393     51.7196          
+        20   -263.4873078191   0.542E-03    0.8762946896    0.0175570264     53.1000          
+        22   -263.4872787491   0.506E-03    0.8755328528    0.0175608108     56.0699          
+        23   -263.4873245813   0.474E-03    0.8751185836    0.0175793240     58.2381          
+        26   -263.4873747779   0.427E-03    0.8759059657    0.0175812465     59.8230          
+        27   -263.4873565892   0.411E-03    0.8755558038    0.0175821417     61.8767          
+        28   -263.4873457076   0.396E-03    0.8755148079    0.0175802538     63.3799          
+        29   -263.4872784629   0.358E-03    0.8754631184    0.0175635442     66.9227          
+        30   -263.4873531897   0.354E-03    0.8759698401    0.0175747396     69.4391          
+        32   -263.4872905617   0.344E-03    0.8753394884    0.0175682952     71.3897          
+        34   -263.4872072711   0.323E-03    0.8744633331    0.0175615191     74.6286          
+        35   -263.4871371311   0.321E-03    0.8737538543    0.0175545359     76.4265          
+        36   -263.4871389013   0.322E-03    0.8739759276    0.0175505114     77.5739          
+        39   -263.4871038085   0.307E-03    0.8739333818    0.0175416282     79.5826          
+        41   -263.4871392316   0.285E-03    0.8748061371    0.0175372400     82.6802          
+        42   -263.4872143006   0.278E-03    0.8751029343    0.0175510245     85.8448          
+        45   -263.4872076919   0.260E-03    0.8749983158    0.0175499000     86.9284          
+        47   -263.4870639832   0.267E-03    0.8737786357    0.0175324936     90.1330          
+        49   -263.4871156740   0.259E-03    0.8741434295    0.0175400853     91.6454          
+        50   -263.4871205236   0.241E-03    0.8743107808    0.0175384224     93.3098          
+        51   -263.4871495028   0.238E-03    0.8744643139    0.0175431728     94.7539          
+        54   -263.4871583254   0.208E-03    0.8744081130    0.0175464617     98.5520          
+        60   -263.4872355287   0.189E-03    0.8750180308    0.0175564098    100.9553          
+        62   -263.4871891467   0.186E-03    0.8746435746    0.0175506554    102.3094          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.806057 GB ] [ VIRT MEM :      38.915318 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     574.668623  s ] [ CPU  TIME:   20899.706541  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.806057 GB ] [ VIRT MEM :      38.915318 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     574.669112  s ] [ CPU  TIME:   20899.706975  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8553815521266663    
+ 
+Summary at N_det =        81920
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.36722025
+# PT2            -0.11996890     0.00018568
+# rPT2           -0.11789968     0.00018248
+#
+# E+PT2        -263.48718915     0.00018568
+# E+rPT2       -263.48511993     0.00018248
+# ============ =============================
+ 
+ N_det             =        81920
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   4.559470541293962E-003
+ E               =   -263.367220248870     
+ Variance        =   0.874643574595314     
+ PT norm         =   0.132478886572752     
+ PT2             =  -0.119968897790196     
+ rPT2            =  -0.117899681116616     
+ E+PT2            =   -263.487189146660       +/-   1.856785612727247E-004
+ E+rPT2           =   -263.485119929986       +/-   1.824759880892662E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.48091679061     
+ Vee  =    295.755827173826     
+ Vecp =   0.000000000000000E+000
+ T    =    263.087576347760     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1343       -263.56635437
+    -0.1578       -263.56126731
+    -0.1909       -263.55379188
+    -0.2314       -263.54860948
+    -0.2761       -263.54481945
+    -0.3216       -263.54066906
+    -0.3699       -263.53568749
+ =========== ===================
+ 
+* Number of unique beta determinants                         27989
+* Number of unique alpha determinants                        28244
+ 
+.. >>>>> [ RES  MEM :      14.821243 GB ] [ VIRT MEM :      38.918285 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     587.423753  s ] [ CPU  TIME:   21097.261285  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    163840
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.3008468933403492    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.3672203289    0.004560   0.358E-02
+   2   -263.3860330606    0.003152   0.211E-03
+   3   -263.3865871996    0.003196   0.476E-04
+   4   -263.3866637096    0.003189   0.473E-05
+   5   -263.3866782957    0.003172   0.452E-06
+   6   -263.3866806454    0.003171   0.929E-07
+   7   -263.3866811355    0.003172   0.205E-07
+   8   -263.3866812368    0.003173   0.339E-08
+   9   -263.3866812521    0.003173   0.483E-09
+  10   -263.3866812543    0.003173   0.702E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      15.012489 GB ] [ VIRT MEM :      39.141953 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     668.852700  s ] [ CPU  TIME:   22327.695976  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      14.932083 GB ] [ VIRT MEM :      39.031105 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     668.863471  s ] [ CPU  TIME:   22328.469999  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3866812543179    
+* S^2 of state    1                                 0.3172996105977212E-02
+* Saved determinants                                        163840
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.861843 GB ] [ VIRT MEM :      38.957371 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     673.067058  s ] [ CPU  TIME:   22415.548764  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      14.861843 GB ] [ VIRT MEM :      38.957371 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     673.067842  s ] [ CPU  TIME:   22415.606023  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+* PT2 Energy denominator                            -263.3866812543179    
+ 
+.. >>>>> [ RES  MEM :      14.883381 GB ] [ VIRT MEM :      38.977398 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     676.162341  s ] [ CPU  TIME:   22460.405194  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      14.883381 GB ] [ VIRT MEM :      38.977398 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     676.163061  s ] [ CPU  TIME:   22460.405840  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+* Number of tasks                                           194642
+* Number of fragmented tasks                                  8457
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        1.780887063555419    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4970423998   0.119E-02    0.8407995205    0.0152137274     38.2577          
+         4   -263.4967042951   0.108E-02    0.8398564793    0.0151367756     44.4363          
+         6   -263.4958550775   0.830E-03    0.8292946875    0.0150832548     48.9187          
+         7   -263.4957334741   0.645E-03    0.8280857574    0.0150713785     51.0368          
+         8   -263.4954605029   0.654E-03    0.8257450257    0.0150383511     56.8206          
+         9   -263.4955663151   0.524E-03    0.8274373552    0.0150344376     62.1282          
+        11   -263.4953226735   0.466E-03    0.8267285961    0.0149829911     63.6612          
+        12   -263.4951611059   0.456E-03    0.8248131626    0.0149702616     67.6592          
+        13   -263.4950027203   0.448E-03    0.8226782152    0.0149646726     70.7475          
+        14   -263.4949897749   0.415E-03    0.8222278044    0.0149669186     74.0992          
+        15   -263.4947981658   0.462E-03    0.8196983700    0.0149584580     78.4062          
+        17   -263.4949303218   0.427E-03    0.8213674444    0.0149646115     80.3142          
+        19   -263.4950103731   0.414E-03    0.8221671773    0.0149748024     84.3132          
+        20   -263.4949606673   0.396E-03    0.8221876671    0.0149618888     89.1522          
+        21   -263.4949929955   0.377E-03    0.8222933676    0.0149682097     91.1782          
+        23   -263.4946840166   0.389E-03    0.8199305293    0.0149255095     93.7598          
+        24   -263.4946854182   0.373E-03    0.8198483554    0.0149272910     96.0232          
+        25   -263.4945589689   0.397E-03    0.8192489779    0.0149028016    100.0832          
+        26   -263.4945797985   0.381E-03    0.8192800789    0.0149074087    101.4772          
+        27   -263.4946608214   0.376E-03    0.8197917060    0.0149195277    105.1144          
+        28   -263.4947094465   0.355E-03    0.8199033888    0.0149289001    111.0372          
+        30   -263.4947227014   0.332E-03    0.8201528248    0.0149291925    114.3862          
+        31   -263.4946695238   0.319E-03    0.8196566445    0.0149229819    115.3942          
+        32   -263.4946258489   0.312E-03    0.8194593631    0.0149144466    119.5332          
+        35   -263.4945472894   0.300E-03    0.8185724509    0.0149086039    126.5992          
+        38   -263.4946117209   0.302E-03    0.8188662449    0.0149206088    128.6523          
+        40   -263.4947234884   0.299E-03    0.8199671042    0.0149316663    129.7665          
+        41   -263.4947019495   0.294E-03    0.8200026933    0.0149253033    133.9762          
+        43   -263.4947264727   0.283E-03    0.8202883828    0.0149264106    139.9642          
+        45   -263.4947186905   0.270E-03    0.8203236606    0.0149237504    143.3239          
+        47   -263.4948578985   0.245E-03    0.8215317979    0.0149415770    146.4442          
+        48   -263.4948412493   0.241E-03    0.8213790140    0.0149394140    148.3762          
+        51   -263.4947901904   0.235E-03    0.8211526878    0.0149296764    152.6043          
+        52   -263.4947538473   0.233E-03    0.8208892213    0.0149243768    156.1553          
+        54   -263.4947894457   0.230E-03    0.8209126303    0.0149327911    157.5122          
+        56   -263.4948257096   0.223E-03    0.8213139009    0.0149360091    158.9258          
+        58   -263.4948258902   0.218E-03    0.8214674169    0.0149334225    164.6076          
+        62   -263.4949715567   0.221E-03    0.8230960788    0.0149455747    168.2342          
+        63   -263.4950284435   0.214E-03    0.8236426793    0.0149509615    169.8402          
+        65   -263.4950279663   0.208E-03    0.8236537077    0.0149507289    171.9083          
+        67   -263.4950533640   0.208E-03    0.8239587445    0.0149522647    174.7638          
+        73   -263.4950388128   0.207E-03    0.8239455375    0.0149485185    179.8365          
+        76   -263.4950567353   0.197E-03    0.8243003432    0.0149482195    182.3674          
+        77   -263.4950427489   0.194E-03    0.8241836340    0.0149463774    184.3515          
+        78   -263.4950255098   0.193E-03    0.8239851870    0.0149449765    187.6747          
+        80   -263.4949677760   0.194E-03    0.8235238787    0.0149370511    188.8594          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.376751 GB ] [ VIRT MEM :      39.177303 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     874.374989  s ] [ CPU  TIME:   36038.505598  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      15.376751 GB ] [ VIRT MEM :      39.177303 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     874.375661  s ] [ CPU  TIME:   36038.506214  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8704321772634778    
+ 
+Summary at N_det =       163840
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.38668125
+# PT2            -0.10829400     0.00019196
+# rPT2           -0.10670013     0.00018913
+#
+# E+PT2        -263.49497526     0.00019196
+# E+rPT2       -263.49338138     0.00018913
+# ============ =============================
+ 
+ N_det             =       163840
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   3.172996105977212E-003
+ E               =   -263.386681254318     
+ Variance        =   0.823609147083616     
+ PT norm         =   0.122220582424997     
+ PT2             =  -0.108294003389209     
+ rPT2            =  -0.106700130626942     
+ E+PT2            =   -263.494975257707       +/-   1.919563560278563E-004
+ E+rPT2           =   -263.493381384945       +/-   1.891311395076290E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.47124556771     
+ Vee  =    295.714350008645     
+ Vecp =   0.000000000000000E+000
+ T    =    263.099921284592     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1179       -263.57208975
+    -0.1343       -263.56872171
+    -0.1578       -263.56404190
+    -0.1909       -263.55723781
+    -0.2314       -263.55199027
+    -0.2761       -263.54803680
+    -0.3216       -263.54396829
+ =========== ===================
+ 
+* Number of unique beta determinants                         53059
+* Number of unique alpha determinants                        53538
+ 
+.. >>>>> [ RES  MEM :      15.435204 GB ] [ VIRT MEM :      39.208076 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     890.463147  s ] [ CPU  TIME:   36463.642067  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    327680
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.5928544513881207    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.3866812998    0.003173   0.216E-02
+   2   -263.3988696710    0.002525   0.141E-03
+   3   -263.3992614105    0.002588   0.327E-04
+   4   -263.3993191558    0.002595   0.437E-05
+   5   -263.3993327213    0.002581   0.481E-06
+   6   -263.3993353091    0.002580   0.109E-06
+   7   -263.3993359192    0.002582   0.260E-07
+   8   -263.3993360528    0.002583   0.455E-08
+   9   -263.3993360741    0.002583   0.736E-09
+  10   -263.3993360776    0.002583   0.135E-09
+  11   -263.3993360782    0.002583   0.265E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      15.600380 GB ] [ VIRT MEM :      39.417084 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1014.802093  s ] [ CPU  TIME:   40251.673998  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      15.278275 GB ] [ VIRT MEM :      39.049397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1014.842578  s ] [ CPU  TIME:   40254.583391  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3993360781795    
+* S^2 of state    1                                 0.2582854070326105E-02
+* Saved determinants                                        327680
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.280785 GB ] [ VIRT MEM :      39.049397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1021.799372  s ] [ CPU  TIME:   40366.261967  s ] <<<<< ..
+ 
+* Number of generators                                      327670
+ 
+.. >>>>> [ RES  MEM :      15.280785 GB ] [ VIRT MEM :      39.049397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1021.800547  s ] [ CPU  TIME:   40366.346659  s ] <<<<< ..
+ 
+* Number of selectors                                       327670
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+* PT2 Energy denominator                            -263.3993360781795    
+ 
+.. >>>>> [ RES  MEM :      15.286388 GB ] [ VIRT MEM :      39.047455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1024.965273  s ] [ CPU  TIME:   40413.497553  s ] <<<<< ..
+ 
+* Number of generators                                      327670
+ 
+.. >>>>> [ RES  MEM :      15.286388 GB ] [ VIRT MEM :      39.047455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1024.966308  s ] [ CPU  TIME:   40413.498525  s ] <<<<< ..
+ 
+* Number of selectors                                       327670
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+* Number of tasks                                           377414
+* Number of fragmented tasks                                  9440
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        3.555932078137994    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4992233476   0.611E-03    0.7810014307    0.0132329929     72.3744          
+         4   -263.4987301794   0.631E-03    0.7776830191    0.0131523704     74.2893          
+         5   -263.4990740812   0.601E-03    0.7821360573    0.0131731495     82.4254          
+         6   -263.4992633659   0.541E-03    0.7827711769    0.0132172100     96.7864          
+         7   -263.4997519524   0.679E-03    0.7879150748    0.0132702192     98.6346          
+         8   -263.5001808917   0.798E-03    0.7907184283    0.0133391599    106.0126          
+         9   -263.4996914433   0.856E-03    0.7861946568    0.0132822725    113.7745          
+        11   -263.4992359649   0.681E-03    0.7820153284    0.0132301840    115.3974          
+        12   -263.4992291418   0.620E-03    0.7812891625    0.0132381145    119.4192          
+        13   -263.4990351359   0.603E-03    0.7790495777    0.0132228977    127.1094          
+        15   -263.4993709869   0.564E-03    0.7805308734    0.0132861314    130.7415          
+        17   -263.4992110185   0.531E-03    0.7787695269    0.0132740277    136.7984          
+        18   -263.4993828399   0.530E-03    0.7805669989    0.0132917200    139.6204          
+        19   -263.4994227220   0.494E-03    0.7805849841    0.0133009783    149.3708          
+        20   -263.4995063047   0.476E-03    0.7818747987    0.0133027401    158.1304          
+        22   -263.4995664274   0.434E-03    0.7821134862    0.0133181731    165.6274          
+        24   -263.4995173987   0.400E-03    0.7816799717    0.0133127626    170.1164          
+        27   -263.4996686935   0.391E-03    0.7830521645    0.0133296065    185.4484          
+        29   -263.4998069720   0.380E-03    0.7832613407    0.0133645888    197.1429          
+        30   -263.4999783031   0.385E-03    0.7853130383    0.0133761725    198.1859          
+        32   -263.4998377211   0.351E-03    0.7843968624    0.0133532984    201.9034          
+        34   -263.4997895359   0.366E-03    0.7841255129    0.0133448368    206.4724          
+        36   -263.4998497137   0.378E-03    0.7846294894    0.0133524801    214.6844          
+        38   -263.4998911469   0.372E-03    0.7846836671    0.0133613012    225.8550          
+        39   -263.5000356622   0.390E-03    0.7859174519    0.0133792848    227.2145          
+        42   -263.5001119509   0.377E-03    0.7865925079    0.0133880752    237.6664          
+        45   -263.5001957627   0.374E-03    0.7874846333    0.0133958891    239.3034          
+        46   -263.5001528199   0.368E-03    0.7871362716    0.0133900587    245.2424          
+        49   -263.5001791274   0.331E-03    0.7870655107    0.0133980464    253.8294          
+        51   -263.5002003292   0.332E-03    0.7875048840    0.0133962066    259.8764          
+        53   -263.5001800636   0.327E-03    0.7872595079    0.0133953711    262.4971          
+        56   -263.5001323991   0.313E-03    0.7867608011    0.0133912090    267.2874          
+        58   -263.5001213234   0.288E-03    0.7868687546    0.0133864796    277.3316          
+        61   -263.5003053529   0.304E-03    0.7886548707    0.0134056089    278.3405          
+        62   -263.5003579947   0.286E-03    0.7891355870    0.0134112016    287.1174          
+        68   -263.5004501155   0.275E-03    0.7900188508    0.0134208824    290.0030          
+        69   -263.5004400366   0.271E-03    0.7900365496    0.0134183591    305.2952          
+        75   -263.5005845504   0.255E-03    0.7913301762    0.0134350194    311.7958          
+        78   -263.5005614289   0.245E-03    0.7909152204    0.0134352371    314.4250          
+        80   -263.5005413066   0.240E-03    0.7907332977    0.0134328607    321.0545          
+        81   -263.5005187407   0.238E-03    0.7905569176    0.0134297405    323.4944          
+        84   -263.5005067878   0.228E-03    0.7904891184    0.0134275997    331.7454          
+        89   -263.5004465570   0.219E-03    0.7899354995    0.0134210178    336.2042          
+        91   -263.5004946991   0.221E-03    0.7903484460    0.0134266640    339.9789          
+        92   -263.5004600338   0.221E-03    0.7899519072    0.0134238153    341.6644          
+        97   -263.5004250850   0.217E-03    0.7897791574    0.0134179176    359.5606          
+       107   -263.5004148096   0.197E-03    0.7895935601    0.0134175247    367.7574          
+       108   -263.5003944306   0.197E-03    0.7894116127    0.0134150250    368.9854          
+       112   -263.5004009080   0.192E-03    0.7894597901    0.0134162659    375.1856          
+       114   -263.5004304011   0.190E-03    0.7896690185    0.0134203473    380.9696          
+       115   -263.5004644071   0.188E-03    0.7899483182    0.0134243547    383.1608          
+       120   -263.5004376679   0.181E-03    0.7895749763    0.0134230384    391.4245          
+       123   -263.5004411122   0.177E-03    0.7896244317    0.0134234338    394.8256          
+       124   -263.5004306985   0.176E-03    0.7895966930    0.0134213798    397.0277          
+       127   -263.5004568437   0.177E-03    0.7898628232    0.0134240898    404.2927          
+       129   -263.5004361717   0.175E-03    0.7896418208    0.0134222549    408.1304          
+       134   -263.5004103644   0.170E-03    0.7894310804    0.0134189054    411.7772          
+       135   -263.5004187211   0.169E-03    0.7894513616    0.0134205915    413.1282          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      16.227127 GB ] [ VIRT MEM :      39.593647 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1449.022271  s ] [ CPU  TIME:   70100.143232  s ] <<<<< ..
+ 
+* Number of generators                                      327670
+ 
+.. >>>>> [ RES  MEM :      16.227127 GB ] [ VIRT MEM :      39.593647 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1449.023324  s ] [ CPU  TIME:   70100.144223  s ] <<<<< ..
+ 
+* Number of selectors                                       327670
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8797274754700719    
+ 
+Summary at N_det =       327680
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.39933608
+# PT2            -0.10106723     0.00016846
+# rPT2           -0.09972897     0.00016623
+#
+# E+PT2        -263.50040331     0.00016846
+# E+rPT2       -263.49906505     0.00016623
+# ============ =============================
+ 
+ N_det             =       327680
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.582854070326105E-003
+ E               =   -263.399336078180     
+ Variance        =   0.789292116865741     
+ PT norm         =   0.115840475980164     
+ PT2             =  -0.101067231506145     
+ rPT2            =  -9.972896691587244E-002
+ E+PT2            =   -263.500403309686       +/-   1.684613211375427E-004
+ E+rPT2           =   -263.499065045095       +/-   1.662306691492651E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.46267154229     
+ Vee  =    295.685306104844     
+ Vecp =   0.000000000000000E+000
+ T    =    263.107736339106     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1067       -263.58037508
+    -0.1179       -263.57518834
+    -0.1343       -263.57114705
+    -0.1578       -263.56641656
+    -0.1909       -263.55993695
+    -0.2314       -263.55469384
+    -0.2761       -263.55067076
+ =========== ===================
+ 
+* Number of unique beta determinants                        103280
+* Number of unique alpha determinants                       102976
+ 
+.. >>>>> [ RES  MEM :      16.371532 GB ] [ VIRT MEM :      39.684853 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1481.561098  s ] [ CPU  TIME:   71304.971011  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    655360
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         1.174370352178812    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.3993361118    0.002583   0.115E-02
+   2   -263.4064641722    0.002583   0.779E-04
+   3   -263.4067045413    0.002666   0.182E-04
+   4   -263.4067377890    0.002679   0.272E-05
+   5   -263.4067459666    0.002668   0.277E-06
+   6   -263.4067474972    0.002669   0.606E-07
+   7   -263.4067478445    0.002671   0.159E-07
+   8   -263.4067479300    0.002671   0.347E-08
+   9   -263.4067479470    0.002671   0.665E-09
+  10   -263.4067479502    0.002671   0.131E-09
+  11   -263.4067479509    0.002671   0.274E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      16.665337 GB ] [ VIRT MEM :      40.069149 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1712.791464  s ] [ CPU  TIME:   83139.324841  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      16.020859 GB ] [ VIRT MEM :      39.335251 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1712.880994  s ] [ CPU  TIME:   83145.044633  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4067479508815    
+* S^2 of state    1                                 0.2671107115351376E-02
+* Saved determinants                                        655360
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.894588 GB ] [ VIRT MEM :      39.203789 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1723.205711  s ] [ CPU  TIME:   83308.782040  s ] <<<<< ..
+ 
+* Number of generators                                      655338
+ 
+.. >>>>> [ RES  MEM :      15.894588 GB ] [ VIRT MEM :      39.203789 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1723.207637  s ] [ CPU  TIME:   83308.920553  s ] <<<<< ..
+ 
+* Number of selectors                                       655338
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               66
+* PT2 Energy denominator                            -263.4067479508815    
+ 
+.. >>>>> [ RES  MEM :      16.021332 GB ] [ VIRT MEM :      39.317097 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1726.525643  s ] [ CPU  TIME:   83361.801512  s ] <<<<< ..
+ 
+* Number of generators                                      655338
+ 
+.. >>>>> [ RES  MEM :      16.021332 GB ] [ VIRT MEM :      39.317097 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1726.527423  s ] [ CPU  TIME:   83361.803226  s ] <<<<< ..
+ 
+* Number of selectors                                       655338
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               66
+* Number of tasks                                           751499
+* Number of fragmented tasks                                 10133
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        7.106058937534690    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5011920179   0.651E-03    0.7370700699    0.0124504089    146.4669          
+         4   -263.5011081709   0.474E-03    0.7383356328    0.0124077130    164.3681          
+         5   -263.5015536179   0.656E-03    0.7453348350    0.0124102579    177.8209          
+         6   -263.5022358324   0.917E-03    0.7503021339    0.0125119691    189.7249          
+         7   -263.5023917667   0.788E-03    0.7528919268    0.0125080508    192.0232          
+         8   -263.5027898062   0.758E-03    0.7560606165    0.0125618835    213.6299          
+         9   -263.5025140735   0.658E-03    0.7545914869    0.0125127500    229.3544          
+        13   -263.5024942459   0.541E-03    0.7545149686    0.0125127788    246.6839          
+        14   -263.5026998189   0.542E-03    0.7567554130    0.0125311967    258.8949          
+        15   -263.5029692415   0.564E-03    0.7588031661    0.0125668238    260.0039          
+        17   -263.5029253063   0.497E-03    0.7590253290    0.0125523112    268.2442          
+        18   -263.5026595907   0.540E-03    0.7568722457    0.0125160873    279.1849          
+        19   -263.5029285035   0.556E-03    0.7594948807    0.0125439207    294.8922          
+        20   -263.5029912474   0.531E-03    0.7602598980    0.0125471015    313.9249          
+        24   -263.5029880150   0.474E-03    0.7611190553    0.0125343825    331.1069          
+        26   -263.5030280967   0.450E-03    0.7615131438    0.0125386914    335.6259          
+        27   -263.5030202885   0.433E-03    0.7611713905    0.0125419686    351.6079          
+        28   -263.5030156069   0.401E-03    0.7607667431    0.0125485336    357.6789          
+        29   -263.5031071289   0.398E-03    0.7617921207    0.0125571629    375.7109          
+        30   -263.5031492476   0.368E-03    0.7623003073    0.0125600578    388.0129          
+        32   -263.5031644753   0.362E-03    0.7625374087    0.0125599168    407.6419          
+        38   -263.5032920157   0.290E-03    0.7638744246    0.0125727410    434.2889          
+        40   -263.5032322172   0.296E-03    0.7637151033    0.0125607533    441.4307          
+        42   -263.5032043429   0.291E-03    0.7638543321    0.0125519259    448.7449          
+        44   -263.5032123495   0.280E-03    0.7637249079    0.0125555145    464.5619          
+        47   -263.5032184452   0.271E-03    0.7641854784    0.0125504297    467.5469          
+        49   -263.5031934390   0.261E-03    0.7638583945    0.0125492794    481.1060          
+        50   -263.5033235608   0.260E-03    0.7650062015    0.0125648139    501.4789          
+        58   -263.5035836184   0.225E-03    0.7672294780    0.0125982543    512.9652          
+        59   -263.5035341988   0.219E-03    0.7668718238    0.0125909274    524.5354          
+        60   -263.5034681650   0.225E-03    0.7662151596    0.0125840386    542.4230          
+        62   -263.5036048491   0.238E-03    0.7676355102    0.0125970548    555.8538          
+        69   -263.5036219858   0.224E-03    0.7675413051    0.0126020598    560.1829          
+        74   -263.5036603083   0.224E-03    0.7679058435    0.0126059518    561.3139          
+        75   -263.5036711580   0.222E-03    0.7679516529    0.0126077823    572.9829          
+        78   -263.5037213500   0.216E-03    0.7685322613    0.0126115173    586.2019          
+        83   -263.5036688744   0.214E-03    0.7677938774    0.0126089087    608.3569          
+        86   -263.5036691193   0.204E-03    0.7677581701    0.0126095726    631.9369          
+        93   -263.5036902870   0.197E-03    0.7677933685    0.0126135519    637.9539          
+        97   -263.5036825950   0.186E-03    0.7676018989    0.0126142433    652.9629          
+        98   -263.5036844093   0.184E-03    0.7675787390    0.0126150039    655.5183          
+       100   -263.5036596458   0.181E-03    0.7673316123    0.0126121651    664.6752          
+       104   -263.5036954822   0.171E-03    0.7679036410    0.0126125624    676.3968          
+       107   -263.5036935217   0.166E-03    0.7678523765    0.0126129113    706.2501          
+       120   -263.5036565054   0.169E-03    0.7675320326    0.0126088921    713.7208          
+       123   -263.5036564558   0.164E-03    0.7674979439    0.0126093145    717.0208          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      16.790386 GB ] [ VIRT MEM :      39.413651 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    2454.206222  s ] [ CPU  TIME:  134865.142896  s ] <<<<< ..
+ 
+* Number of generators                                      655338
+ 
+.. >>>>> [ RES  MEM :      16.790386 GB ] [ VIRT MEM :      39.413651 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    2454.207918  s ] [ CPU  TIME:  134865.144532  s ] <<<<< ..
+ 
+* Number of selectors                                       655338
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               66
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8850534491998068    
+ 
+Summary at N_det =       655360
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.40674795
+# PT2            -0.09690850     0.00016435
+# rPT2           -0.09570177     0.00016230
+#
+# E+PT2        -263.50365646     0.00016435
+# E+rPT2       -263.50244972     0.00016230
+# ============ =============================
+ 
+ N_det             =       655360
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.671107115351376E-003
+ E               =   -263.406747950881     
+ Variance        =   0.767497943914792     
+ PT norm         =   0.112291204159171     
+ PT2             =  -9.690850492108173E-002
+ rPT2            =  -9.570177118696208E-002
+ E+PT2            =   -263.503656455803       +/-   1.643466426597654E-004
+ E+rPT2           =   -263.502449722068       +/-   1.623001490321075E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.44898862805     
+ Vee  =    295.660761338192     
+ Vecp =   0.000000000000000E+000
+ T    =    263.111186318814     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0997       -263.58288276
+    -0.1067       -263.58123366
+    -0.1179       -263.57681455
+    -0.1343       -263.57275400
+    -0.1578       -263.56809299
+    -0.1909       -263.56187698
+    -0.2314       -263.55670635
+ =========== ===================
+ 
+* Number of unique beta determinants                        198243
+* Number of unique alpha determinants                       195816
+ 
+.. >>>>> [ RES  MEM :      16.416603 GB ] [ VIRT MEM :      39.079826 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    2514.471291  s ] [ CPU  TIME:  138409.644158  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                   1310720
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         2.324046418070793    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.4067479628    0.002671   0.580E-03
+   2   -263.4108012490    0.002916   0.391E-04
+   3   -263.4109306760    0.002991   0.892E-05
+   4   -263.4109468146    0.003003   0.125E-05
+   5   -263.4109506180    0.002996   0.120E-06
+   6   -263.4109512823    0.002996   0.233E-07
+   7   -263.4109514100    0.002997   0.568E-08
+   8   -263.4109514418    0.002998   0.137E-08
+   9   -263.4109514490    0.002998   0.290E-09
+  10   -263.4109514505    0.002998   0.592E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      17.400787 GB ] [ VIRT MEM :      40.293125 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3050.869750  s ] [ CPU  TIME:  171942.873938  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      16.170395 GB ] [ VIRT MEM :      38.826805 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3050.999553  s ] [ CPU  TIME:  171948.042199  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4109514504688    
+* S^2 of state    1                                 0.2997693892967326E-02
+* Saved determinants                                       1310720
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.943153 GB ] [ VIRT MEM :      38.599266 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3069.257997  s ] [ CPU  TIME:  172217.831184  s ] <<<<< ..
+ 
+* Number of generators                                     1310640
+ 
+.. >>>>> [ RES  MEM :      15.943153 GB ] [ VIRT MEM :      38.599266 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3069.261273  s ] [ CPU  TIME:  172218.066703  s ] <<<<< ..
+ 
+* Number of selectors                                      1310640
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              132
+* PT2 Energy denominator                            -263.4109514504688    
+ 
+.. >>>>> [ RES  MEM :      16.157810 GB ] [ VIRT MEM :      38.785812 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3072.576269  s ] [ CPU  TIME:  172285.736922  s ] <<<<< ..
+ 
+* Number of generators                                     1310640
+ 
+.. >>>>> [ RES  MEM :      16.157810 GB ] [ VIRT MEM :      38.785812 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    3072.579313  s ] [ CPU  TIME:  172285.739901  s ] <<<<< ..
+ 
+* Number of selectors                                      1310640
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              132
+* Number of tasks                                          1468385
+* Number of fragmented tasks                                 10511
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        14.20631173551083    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5041144792   0.676E-03    0.7432689963    0.0120223206    290.9160          
+         4   -263.5046717689   0.786E-03    0.7452820027    0.0121321668    349.9881          
+         7   -263.5043212572   0.590E-03    0.7382392315    0.0121532124    386.0090          
+         8   -263.5047910814   0.768E-03    0.7444157803    0.0121772457    408.2946          
+         9   -263.5050812113   0.742E-03    0.7474090615    0.0122067812    440.5961          
+        10   -263.5053655359   0.669E-03    0.7505874007    0.0122273858    472.0320          
+        12   -263.5050108046   0.594E-03    0.7466140991    0.0121919178    477.6090          
+        13   -263.5048801620   0.562E-03    0.7458658087    0.0121712459    484.6151          
+        14   -263.5050068840   0.535E-03    0.7472245974    0.0121841515    503.4459          
+        15   -263.5051192974   0.508E-03    0.7479420025    0.0122004228    540.4080          
+        17   -263.5050920009   0.501E-03    0.7479445163    0.0121941622    583.8675          
+        19   -263.5052652256   0.531E-03    0.7492777382    0.0122186837    607.2040          
+        20   -263.5052763174   0.493E-03    0.7495955848    0.0122144686    653.8260          
+        21   -263.5053974993   0.485E-03    0.7505840739    0.0122293224    655.1751          
+        23   -263.5053222301   0.445E-03    0.7501523771    0.0122163003    691.8734          
+        29   -263.5051835761   0.373E-03    0.7494242843    0.0121902495    751.8320          
+        32   -263.5051116180   0.342E-03    0.7493522582    0.0121757607    755.6570          
+        33   -263.5051047905   0.335E-03    0.7491507533    0.0121768947    818.5732          
+        36   -263.5052461617   0.315E-03    0.7501845450    0.0121985079    841.2501          
+        42   -263.5053551640   0.308E-03    0.7520283903    0.0121974156    935.8246          
+        48   -263.5052463566   0.282E-03    0.7512140940    0.0121811221    999.2001          
+        50   -263.5052591580   0.292E-03    0.7511650160    0.0121846300   1013.7602          
+        55   -263.5052549615   0.273E-03    0.7511210834    0.0121831213   1046.0171          
+        59   -263.5053036857   0.269E-03    0.7515846908    0.0121883291   1082.5236          
+        61   -263.5052485463   0.265E-03    0.7509139686    0.0121840609   1098.6780          
+        75   -263.5052916683   0.238E-03    0.7514389771    0.0121846045   1114.6531          
+        77   -263.5053049532   0.238E-03    0.7516706305    0.0121843678   1133.4476          
+        78   -263.5052544293   0.240E-03    0.7511542163    0.0121792793   1139.3971          
+        79   -263.5052046122   0.242E-03    0.7506896418    0.0121737205   1140.4867          
+        80   -263.5052051324   0.239E-03    0.7506779448    0.0121736719   1143.3671          
+        81   -263.5052005555   0.226E-03    0.7505101167    0.0121749109   1150.2351          
+        83   -263.5052204059   0.222E-03    0.7506676146    0.0121773433   1164.8934          
+        84   -263.5052446090   0.220E-03    0.7507694920    0.0121816463   1197.8442          
+        85   -263.5052571679   0.218E-03    0.7508298426    0.0121839166   1202.0176          
+        92   -263.5052985637   0.212E-03    0.7511939579    0.0121875672   1245.3051          
+        95   -263.5053082055   0.206E-03    0.7514487632    0.0121856346   1246.8802          
+        96   -263.5053155789   0.204E-03    0.7515503213    0.0121860655   1255.8801          
+       100   -263.5053036223   0.201E-03    0.7514459203    0.0121846076   1267.0442          
+       101   -263.5053029731   0.204E-03    0.7514676994    0.0121846118   1273.6261          
+       103   -263.5053260622   0.203E-03    0.7516627407    0.0121874530   1278.0388          
+       104   -263.5053291046   0.201E-03    0.7516795914    0.0121878753   1298.7312          
+       107   -263.5052841886   0.193E-03    0.7513041800    0.0121823646   1327.4091          
+       111   -263.5052566272   0.190E-03    0.7510658920    0.0121789391   1347.7150          
+       114   -263.5052526939   0.188E-03    0.7510874245    0.0121781301   1352.0691          
+       115   -263.5052812152   0.188E-03    0.7513317757    0.0121814033   1382.3018          
+       118   -263.5053616175   0.179E-03    0.7521212517    0.0121890552   1385.9616          
+       120   -263.5053568898   0.176E-03    0.7521180389    0.0121879949   1393.3710          
+       123   -263.5053689963   0.175E-03    0.7523650604    0.0121878611   1401.4790          
+       124   -263.5054152575   0.172E-03    0.7529169213    0.0121908624   1411.1624          
+       126   -263.5054003281   0.170E-03    0.7527847851    0.0121892126   1447.0726          
+       128   -263.5054065419   0.167E-03    0.7529031728    0.0121888661   1472.0228          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      17.388035 GB ] [ VIRT MEM :      39.623848 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    4558.379182  s ] [ CPU  TIME:  277857.680312  s ] <<<<< ..
+ 
+* Number of generators                                     1310640
+ 
+.. >>>>> [ RES  MEM :      17.388035 GB ] [ VIRT MEM :      39.623848 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    4558.382356  s ] [ CPU  TIME:  277857.683418  s ] <<<<< ..
+ 
+* Number of selectors                                      1310640
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              132
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8881424779070413    
+ 
+Summary at N_det =      1310720
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.41095145
+# PT2            -0.09447313     0.00016535
+# rPT2           -0.09333542     0.00016336
+#
+# E+PT2        -263.50542458     0.00016535
+# E+rPT2       -263.50428687     0.00016336
+# ============ =============================
+ 
+ N_det             =      1310720
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.997693892967326E-003
+ E               =   -263.410951450469     
+ Variance        =   0.753176723018255     
+ PT norm         =   0.110405851349886     
+ PT2             =  -9.447312538674366E-002
+ rPT2            =  -9.333541779053856E-002
+ E+PT2            =   -263.505424575856       +/-   1.653479264013299E-004
+ E+rPT2           =   -263.504286868259       +/-   1.633566977729399E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.44465445961     
+ Vee  =    295.648286266588     
+ Vecp =   0.000000000000000E+000
+ T    =    263.115123722393     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0957       -263.57674891
+    -0.0997       -263.58079243
+    -0.1067       -263.58075957
+    -0.1179       -263.57731431
+    -0.1343       -263.57356057
+    -0.1578       -263.56910498
+    -0.1909       -263.56316303
+ =========== ===================
+ 
+* Number of unique beta determinants                        368233
+* Number of unique alpha determinants                       371453
+ 
+.. >>>>> [ RES  MEM :      17.000488 GB ] [ VIRT MEM :      39.493305 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    4699.884230  s ] [ CPU  TIME:  287010.907020  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                   2621440
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         4.574016891419888    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.4109514528    0.002998   0.263E-03
+   2   -263.4130486247    0.003378   0.142E-04
+   3   -263.4131015737    0.003433   0.322E-05
+   4   -263.4131068197    0.003443   0.331E-06
+   5   -263.4131078349    0.003442   0.308E-07
+   6   -263.4131080172    0.003443   0.662E-08
+   7   -263.4131080531    0.003443   0.157E-08
+   8   -263.4131080619    0.003444   0.391E-09
+   9   -263.4131080640    0.003444   0.884E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      19.455547 GB ] [ VIRT MEM :      42.538605 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5876.497264  s ] [ CPU  TIME:  365536.253766  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      17.111820 GB ] [ VIRT MEM :      39.607441 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5876.764311  s ] [ CPU  TIME:  365543.070417  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4131080640391    
+* S^2 of state    1                                 0.3443697397654761E-02
+* Saved determinants                                       2621440
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      16.377678 GB ] [ VIRT MEM :      38.761612 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5913.457110  s ] [ CPU  TIME:  366051.150866  s ] <<<<< ..
+ 
+* Number of generators                                     2621141
+ 
+.. >>>>> [ RES  MEM :      16.377678 GB ] [ VIRT MEM :      38.761612 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5913.463613  s ] [ CPU  TIME:  366051.618968  s ] <<<<< ..
+ 
+* Number of selectors                                      2621141
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              263
+* PT2 Energy denominator                            -263.4131080640391    
+ 
+.. >>>>> [ RES  MEM :      16.779633 GB ] [ VIRT MEM :      39.107159 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5918.013149  s ] [ CPU  TIME:  366156.203715  s ] <<<<< ..
+ 
+* Number of generators                                     2621141
+ 
+.. >>>>> [ RES  MEM :      16.779633 GB ] [ VIRT MEM :      39.107159 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    5918.019116  s ] [ CPU  TIME:  366156.209609  s ] <<<<< ..
+ 
+* Number of selectors                                      2621141
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              263
+* Number of tasks                                          2889422
+* Number of fragmented tasks                                 10673
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        28.40677776586264    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5053624029   0.106E-02    0.7315051141    0.0119504789    513.9051          
+         4   -263.5052548632   0.693E-03    0.7317514144    0.0119129259    597.3253          
+         5   -263.5058450371   0.830E-03    0.7392520522    0.0119432481    657.2272          
+         6   -263.5053921457   0.923E-03    0.7327361111    0.0119364682    673.0631          
+         7   -263.5049799317   0.839E-03    0.7311773848    0.0118504454    779.2251          
+         8   -263.5052277575   0.728E-03    0.7334112593    0.0118818100    805.8115          
+         9   -263.5051616495   0.654E-03    0.7309657123    0.0119086900    859.2911          
+        11   -263.5054662790   0.572E-03    0.7334104528    0.0119481191    870.0094          
+        12   -263.5054031920   0.525E-03    0.7322502440    0.0119506638    882.8450          
+        13   -263.5050027145   0.632E-03    0.7288714014    0.0119007471    887.5543          
+        14   -263.5053094686   0.663E-03    0.7319945115    0.0119287535   1032.2233          
+        15   -263.5052787452   0.604E-03    0.7305700042    0.0119458421   1117.2430          
+        20   -263.5056006395   0.535E-03    0.7350656761    0.0119634556   1190.1351          
+        21   -263.5056944354   0.518E-03    0.7359986238    0.0119740618   1203.3121          
+        22   -263.5056142714   0.498E-03    0.7354375868    0.0119617202   1243.7591          
+        24   -263.5056354435   0.460E-03    0.7360058620    0.0119575936   1279.3265          
+        25   -263.5056099799   0.442E-03    0.7356481844    0.0119562851   1301.3525          
+        26   -263.5054887674   0.402E-03    0.7346034090    0.0119419027   1324.7049          
+        27   -263.5055565287   0.393E-03    0.7356163944    0.0119439443   1407.1691          
+        29   -263.5057540090   0.423E-03    0.7376561037    0.0119605974   1524.7413          
+        32   -263.5061229082   0.444E-03    0.7413914858    0.0119984840   1609.7551          
+        34   -263.5060233563   0.451E-03    0.7402685566    0.0119906451   1627.9896          
+        35   -263.5060310289   0.438E-03    0.7403684918    0.0119906487   1642.7631          
+        37   -263.5060390489   0.428E-03    0.7405976854    0.0119876575   1720.7892          
+        41   -263.5062342602   0.435E-03    0.7421548795    0.0120140058   1732.5290          
+        42   -263.5061307603   0.437E-03    0.7412439557    0.0120013741   1779.8591          
+        43   -263.5061237718   0.430E-03    0.7412419505    0.0119994851   1798.4842          
+        44   -263.5061215627   0.420E-03    0.7411401252    0.0120003410   1852.2724          
+        48   -263.5063650994   0.402E-03    0.7433301487    0.0120286122   1916.0320          
+        52   -263.5064133127   0.373E-03    0.7441883623    0.0120286822   1976.3623          
+        54   -263.5064755814   0.375E-03    0.7448107916    0.0120351994   2030.8157          
+        59   -263.5064866806   0.336E-03    0.7451205951    0.0120344696   2032.6189          
+        60   -263.5066079702   0.352E-03    0.7463055055    0.0120472951   2039.9475          
+        61   -263.5065739746   0.348E-03    0.7460907070    0.0120422877   2072.0271          
+        62   -263.5065577802   0.330E-03    0.7458614442    0.0120417844   2188.9162          
+        74   -263.5066831922   0.303E-03    0.7471622314    0.0120537113   2218.9282          
+        76   -263.5066853395   0.290E-03    0.7472834101    0.0120519671   2239.6355          
+        80   -263.5065430341   0.286E-03    0.7458748483    0.0120375160   2276.4145          
+        81   -263.5065543311   0.282E-03    0.7460184228    0.0120383832   2284.7331          
+        82   -263.5065221731   0.281E-03    0.7456756400    0.0120353225   2309.2281          
+        83   -263.5065023587   0.267E-03    0.7455010615    0.0120330449   2343.5584          
+        84   -263.5064965156   0.264E-03    0.7453565718    0.0120335458   2347.4334          
+        86   -263.5064918234   0.258E-03    0.7453965545    0.0120319125   2377.2252          
+        89   -263.5064849815   0.254E-03    0.7453329725    0.0120309259   2397.0563          
+        91   -263.5064908545   0.243E-03    0.7454484319    0.0120303938   2398.4311          
+        92   -263.5064807947   0.240E-03    0.7452993363    0.0120299861   2419.4772          
+        93   -263.5064931632   0.238E-03    0.7454686261    0.0120305078   2432.7391          
+        94   -263.5064697374   0.236E-03    0.7452227428    0.0120283645   2458.1807          
+        95   -263.5064663487   0.234E-03    0.7452135927    0.0120276533   2473.2401          
+        96   -263.5064691026   0.232E-03    0.7452401484    0.0120277046   2487.4841          
+        97   -263.5064344980   0.233E-03    0.7448757022    0.0120245786   2497.1472          
+       100   -263.5064500558   0.228E-03    0.7450511661    0.0120260410   2522.7574          
+       104   -263.5064879010   0.222E-03    0.7454149483    0.0120303238   2575.0081          
+       105   -263.5064515134   0.214E-03    0.7450819547    0.0120264301   2609.2041          
+       109   -263.5064639520   0.207E-03    0.7452769349    0.0120272171   2616.0551          
+       111   -263.5064535873   0.195E-03    0.7451911823    0.0120258610   2628.6774          
+       113   -263.5064938518   0.194E-03    0.7455876731    0.0120304468   2639.6501          
+       114   -263.5064946068   0.192E-03    0.7455871753    0.0120307025   2700.0653          
+       119   -263.5066068771   0.192E-03    0.7468194390    0.0120401889   2708.8281          
+       120   -263.5065945433   0.191E-03    0.7467437923    0.0120383773   2735.8915          
+       123   -263.5065719324   0.190E-03    0.7464547476    0.0120371880   2782.2091          
+       125   -263.5065615925   0.188E-03    0.7463332178    0.0120363459   2803.7949          
+       126   -263.5065670978   0.186E-03    0.7463593888    0.0120373303   2835.7098          
+       127   -263.5065472405   0.187E-03    0.7462387420    0.0120343544   2845.4298          
+       128   -263.5065523943   0.186E-03    0.7463114670    0.0120345740   2869.3179          
+       131   -263.5065406561   0.182E-03    0.7462468968    0.0120327917   2870.7636          
+       134   -263.5065676895   0.182E-03    0.7465422922    0.0120350599   2883.5900          
+       135   -263.5065786550   0.178E-03    0.7466232124    0.0120363325   2923.9373          
+       136   -263.5066117448   0.180E-03    0.7469347715    0.0120399547   2928.9941          
+       137   -263.5066070718   0.179E-03    0.7468590129    0.0120398015   2937.1782          
+       139   -263.5066145418   0.176E-03    0.7469186728    0.0120408555   2939.2678          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      18.346828 GB ] [ VIRT MEM :      39.998066 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    8875.220211  s ] [ CPU  TIME:  573260.867571  s ] <<<<< ..
+ 
+* Number of generators                                     2621141
+ 
+.. >>>>> [ RES  MEM :      18.346828 GB ] [ VIRT MEM :      39.998066 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    8875.226390  s ] [ CPU  TIME:  573260.873676  s ] <<<<< ..
+ 
+* Number of selectors                                      2621141
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              263
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8893948450404872    
+ 
+Summary at N_det =      2621440
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.41310806
+# PT2            -0.09354190     0.00017859
+# rPT2           -0.09242867     0.00017646
+#
+# E+PT2        -263.50664996     0.00017859
+# E+rPT2       -263.50553673     0.00017646
+# ============ =============================
+ 
+ N_det             =      2621440
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   3.443697397654761E-003
+ E               =   -263.413108064039     
+ Variance        =   0.747293037409576     
+ PT norm         =   0.109746241553127     
+ PT2             =  -9.354189994726955E-002
+ rPT2            =  -9.242866712536475E-002
+ E+PT2            =   -263.506649963986       +/-   1.785895718992737E-004
+ E+rPT2           =   -263.505536731164       +/-   1.764641952156670E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.44561054866     
+ Vee  =    295.643125890869     
+ Vecp =   0.000000000000000E+000
+ T    =    263.119083573595     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0933       -263.63294018
+    -0.0957       -263.58942457
+    -0.0997       -263.58492231
+    -0.1067       -263.58258747
+    -0.1179       -263.57858722
+    -0.1343       -263.57461662
+    -0.1578       -263.57011829
+ =========== ===================
+ 
+* Number of unique beta determinants                        672916
+* Number of unique alpha determinants                       688729
+ 
+.. >>>>> [ RES  MEM :      17.849178 GB ] [ VIRT MEM :      40.165749 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    9244.031869  s ] [ CPU  TIME:  597755.960644  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                   5242880
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         8.987861938774586    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.4131080646    0.003444   0.251E-03
+   2   -263.4152199568    0.003953   0.132E-04
+   3   -263.4152658901    0.004006   0.302E-05
+   4   -263.4152701924    0.004015   0.162E-06
+   5   -263.4152707836    0.004014   0.150E-07
+   6   -263.4152708773    0.004014   0.375E-08
+   7   -263.4152708987    0.004014   0.869E-09
+   8   -263.4152709034    0.004015   0.177E-09
+   9   -263.4152709044    0.004015   0.375E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      23.119225 GB ] [ VIRT MEM :      46.614471 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12425.741464  s ] [ CPU  TIME:  812262.556144  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      18.275490 GB ] [ VIRT MEM :      40.596878 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12426.235947  s ] [ CPU  TIME:  812269.089828  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4152709043622    
+* S^2 of state    1                                 0.4014573900160895E-02
+* Saved determinants                                       5242880
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      17.441013 GB ] [ VIRT MEM :      38.891521 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12496.351267  s ] [ CPU  TIME:  813182.059123  s ] <<<<< ..
+ 
+* Number of generators                                     5242005
+ 
+.. >>>>> [ RES  MEM :      17.441013 GB ] [ VIRT MEM :      38.891521 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12496.362982  s ] [ CPU  TIME:  813182.900544  s ] <<<<< ..
+ 
+* Number of selectors                                      5242005
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              525
+* PT2 Energy denominator                            -263.4152709043622    
+ 
+.. >>>>> [ RES  MEM :      18.235291 GB ] [ VIRT MEM :      39.568600 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12502.171603  s ] [ CPU  TIME:  813362.271935  s ] <<<<< ..
+ 
+* Number of generators                                     5242005
+ 
+.. >>>>> [ RES  MEM :      18.235291 GB ] [ VIRT MEM :      39.568600 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   12502.183029  s ] [ CPU  TIME:  813362.283275  s ] <<<<< ..
+ 
+* Number of selectors                                      5242005
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              525
+* Number of tasks                                          5690670
+* Number of fragmented tasks                                 10802
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        33.15243575107306    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5084342408   0.103E-02    0.7444788615    0.0119946185    975.5299          
+         4   -263.5085542656   0.784E-03    0.7452031428    0.0120112148   1123.2628          
+         5   -263.5084784552   0.529E-03    0.7431747678    0.0120186797   1286.4923          
+         6   -263.5082197878   0.565E-03    0.7405195596    0.0120021812   1386.6220          
+         7   -263.5076787389   0.761E-03    0.7371649634    0.0119122330   1455.9403          
+         8   -263.5073019093   0.779E-03    0.7332839632    0.0118766891   1617.6593          
+         9   -263.5077471051   0.850E-03    0.7383466875    0.0119153868   1746.4623          
+        10   -263.5080531805   0.808E-03    0.7407382665    0.0119543644   1835.5923          
+        12   -263.5075598069   0.760E-03    0.7374142253    0.0118814921   2000.7114          
+        14   -263.5076368711   0.667E-03    0.7393599268    0.0118734514   2034.9528          
+        15   -263.5081115431   0.766E-03    0.7431310415    0.0119397513   2188.6613          
+        17   -263.5082440956   0.685E-03    0.7442655725    0.0119519350   2223.0649          
+        18   -263.5081395934   0.654E-03    0.7431715335    0.0119395401   2285.3525          
+        19   -263.5082498020   0.611E-03    0.7439485969    0.0119573191   2464.3316          
+        20   -263.5079834770   0.639E-03    0.7408238224    0.0119383937   2544.1205          
+        22   -263.5080359567   0.589E-03    0.7408728630    0.0119483581   2562.3232          
+        23   -263.5078263382   0.601E-03    0.7389770500    0.0119241760   2564.2083          
+        24   -263.5078697786   0.577E-03    0.7391077115    0.0119334394   2770.6885          
+        27   -263.5079277679   0.491E-03    0.7401534791    0.0119332180   2859.0196          
+        28   -263.5080302061   0.484E-03    0.7410311720    0.0119451714   2952.6076          
+        29   -263.5079547138   0.452E-03    0.7402800208    0.0119367144   3021.0036          
+        30   -263.5079344060   0.437E-03    0.7405921444    0.0119272450   3061.2809          
+        31   -263.5080181310   0.414E-03    0.7410702838    0.0119410864   3092.4904          
+        32   -263.5079489390   0.407E-03    0.7404614568    0.0119325884   3218.3746          
+        33   -263.5080645971   0.411E-03    0.7414238174    0.0119468748   3301.8296          
+        34   -263.5080735968   0.377E-03    0.7412819184    0.0119527098   3381.0523          
+        36   -263.5082122660   0.411E-03    0.7433946643    0.0119559185   3412.6748          
+        38   -263.5081879517   0.396E-03    0.7430550130    0.0119542109   3436.7223          
+        39   -263.5081853612   0.386E-03    0.7430690604    0.0119532820   3491.2013          
+        41   -263.5079772948   0.389E-03    0.7416747757    0.0119207860   3517.7195          
+        42   -263.5079236092   0.384E-03    0.7410081798    0.0119169367   3715.0098          
+        43   -263.5079867394   0.379E-03    0.7417031852    0.0119224656   3718.1681          
+        46   -263.5078472332   0.387E-03    0.7405807672    0.0119047817   3756.7090          
+        47   -263.5077912697   0.383E-03    0.7401632375    0.0118972479   3868.2262          
+        48   -263.5077532602   0.381E-03    0.7396926287    0.0118949977   3919.7914          
+        49   -263.5076984537   0.377E-03    0.7392144533    0.0118884056   3940.6542          
+        51   -263.5077357252   0.355E-03    0.7397553031    0.0118885796   4033.2806          
+        52   -263.5077318545   0.348E-03    0.7397735527    0.0118868160   4042.0364          
+        53   -263.5076996543   0.343E-03    0.7393958648    0.0118839851   4096.1595          
+        55   -263.5077690580   0.338E-03    0.7402848903    0.0118886508   4137.9343          
+        58   -263.5078095401   0.313E-03    0.7410171456    0.0118881447   4194.0685          
+        60   -263.5078667923   0.316E-03    0.7415414909    0.0118946321   4199.3655          
+        61   -263.5078248163   0.320E-03    0.7409948865    0.0118926882   4301.5116          
+        68   -263.5076390348   0.285E-03    0.7389361584    0.0118768857   4308.9276          
+        70   -263.5077094847   0.286E-03    0.7394008865    0.0118874374   4325.5097          
+        71   -263.5076489104   0.289E-03    0.7387465719    0.0118819616   4393.2873          
+        73   -263.5076687525   0.276E-03    0.7390183977    0.0118822297   4429.3255          
+        74   -263.5076230373   0.276E-03    0.7385567616    0.0118776177   4434.5726          
+        75   -263.5076543150   0.274E-03    0.7388343895    0.0118811199   4436.0427          
+        76   -263.5076748373   0.271E-03    0.7390238875    0.0118834277   4471.9615          
+        77   -263.5076766244   0.268E-03    0.7390630991    0.0118833217   4515.8648          
+        78   -263.5076734714   0.264E-03    0.7389885231    0.0118836468   4560.7477          
+        80   -263.5076723206   0.258E-03    0.7389528698    0.0118835823   4603.3634          
+        81   -263.5075914534   0.245E-03    0.7380544583    0.0118767175   4607.9026          
+        82   -263.5076046925   0.242E-03    0.7381917081    0.0118781635   4615.2926          
+        83   -263.5076065792   0.239E-03    0.7381678250    0.0118790241   4695.8303          
+        85   -263.5076017927   0.236E-03    0.7380945020    0.0118788431   4736.4734          
+        87   -263.5075971555   0.233E-03    0.7378949311    0.0118804933   4762.3689          
+        90   -263.5075902759   0.230E-03    0.7378239639    0.0118800902   4810.1457          
+        91   -263.5075818196   0.227E-03    0.7377278854    0.0118793557   4812.8562          
+        92   -263.5075811277   0.225E-03    0.7377627677    0.0118788410   4869.7173          
+        93   -263.5075068575   0.223E-03    0.7372208355    0.0118683663   4928.2703          
+        97   -263.5075182694   0.225E-03    0.7374002865    0.0118690155   4970.4720          
+        98   -263.5075308039   0.223E-03    0.7375485566    0.0118697762   4982.4205          
+       101   -263.5075844663   0.219E-03    0.7381560410    0.0118743052   5037.3077          
+       103   -263.5075414084   0.214E-03    0.7377727732    0.0118692875   5048.2056          
+       104   -263.5075525515   0.212E-03    0.7378564001    0.0118708237   5076.5114          
+       105   -263.5075735829   0.211E-03    0.7381061900    0.0118723908   5170.7898          
+       110   -263.5075636256   0.193E-03    0.7379700943    0.0118718567   5185.7722          
+       111   -263.5075739987   0.192E-03    0.7380539641    0.0118733411   5229.1673          
+       112   -263.5075744768   0.190E-03    0.7380846020    0.0118729715   5234.2070          
+       113   -263.5075594385   0.189E-03    0.7379461657    0.0118710688   5263.0383          
+       114   -263.5075294797   0.190E-03    0.7376332384    0.0118681023   5288.0669          
+       115   -263.5075576086   0.185E-03    0.7378885731    0.0118714880   5308.2533          
+       117   -263.5075471217   0.182E-03    0.7377606431    0.0118707458   5362.3820          
+       118   -263.5075375411   0.181E-03    0.7377213422    0.0118689420   5379.6204          
+       122   -263.5075057650   0.176E-03    0.7373111794    0.0118669062   5401.0420          
+       123   -263.5074746697   0.173E-03    0.7369117455    0.0118651524   5449.5609          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      20.105946 GB ] [ VIRT MEM :      41.061378 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   17978.356885  s ] [ CPU  TIME: 1196631.575107  s ] <<<<< ..
+ 
+* Number of generators                                     5242005
+ 
+.. >>>>> [ RES  MEM :      20.105946 GB ] [ VIRT MEM :      41.061378 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   17978.369029  s ] [ CPU  TIME: 1196631.586502  s ] <<<<< ..
+ 
+* Number of selectors                                      5242005
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              525
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8910858057224821    
+ 
+Summary at N_det =      5242880
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.41527090
+# PT2            -0.09218809     0.00017264
+# rPT2           -0.09110723     0.00017062
+#
+# E+PT2        -263.50745899     0.00017264
+# E+rPT2       -263.50637814     0.00017062
+# ============ =============================
+ 
+ N_det             =      5242880
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   4.014573900160895E-003
+ E               =   -263.415270904362     
+ Variance        =   0.736751735560169     
+ PT norm         =   0.108919898544669     
+ PT2             =  -9.218808933575776E-002
+ rPT2            =  -9.110723462186363E-002
+ E+PT2            =   -263.507458993698       +/-   1.726401480326989E-004
+ E+rPT2           =   -263.506378138984       +/-   1.706160371182302E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.44655405871     
+ Vee  =    295.637851024610     
+ Vecp =   0.000000000000000E+000
+ T    =    263.123139109580     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0924       -263.56438968
+    -0.0933       -263.58999398
+    -0.0957       -263.58630680
+    -0.0997       -263.58444784
+    -0.1067       -263.58264958
+    -0.1179       -263.57896806
+    -0.1343       -263.57512076
+ =========== ===================
+ 
+* Number of unique beta determinants                       1196948
+* Number of unique alpha determinants                      1210690
+ 
+.. >>>>> [ RES  MEM :      20.227318 GB ] [ VIRT MEM :      42.364246 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   19118.437810  s ] [ CPU  TIME: 1274368.829292  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                  10485760
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         17.48294074460864    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.4152709055    0.004015   0.267E-03
+   2   -263.4175420735    0.004622   0.153E-04
+   3   -263.4175955080    0.004690   0.354E-05
+   4   -263.4176006581    0.004703   0.204E-06
+   5   -263.4176014074    0.004703   0.189E-07
+   6   -263.4176015269    0.004703   0.470E-08
+   7   -263.4176015542    0.004703   0.113E-08
+   8   -263.4176015605    0.004703   0.228E-09
+   9   -263.4176015618    0.004703   0.477E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      30.776371 GB ] [ VIRT MEM :      55.262253 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29166.216613  s ] [ CPU  TIME: 1963354.510867  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      21.088970 GB ] [ VIRT MEM :      43.229034 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29167.375106  s ] [ CPU  TIME: 1963359.787888  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4176015618136    
+* S^2 of state    1                                 0.4702932915060003E-02
+* Saved determinants                                      10485760
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      19.574871 GB ] [ VIRT MEM :      39.872448 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29305.975229  s ] [ CPU  TIME: 1965045.473295  s ] <<<<< ..
+ 
+* Number of generators                                    10483279
+ 
+.. >>>>> [ RES  MEM :      19.574871 GB ] [ VIRT MEM :      39.872448 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29305.999148  s ] [ CPU  TIME: 1965047.191428  s ] <<<<< ..
+ 
+* Number of selectors                                     10483279
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+* PT2 Energy denominator                            -263.4176015618136    
+ 
+.. >>>>> [ RES  MEM :      21.139313 GB ] [ VIRT MEM :      41.203831 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29316.004140  s ] [ CPU  TIME: 1965400.087330  s ] <<<<< ..
+ 
+* Number of generators                                    10483279
+ 
+.. >>>>> [ RES  MEM :      21.139313 GB ] [ VIRT MEM :      41.203831 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   29316.027142  s ] [ CPU  TIME: 1965400.110208  s ] <<<<< ..
+ 
+* Number of selectors                                     10483279
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+* Number of tasks                                         11162947
+* Number of fragmented tasks                                 10938
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        33.69769718620926    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5089589603   0.140E-02    0.7368037389    0.0116776156   1923.4941          
+         4   -263.5092460430   0.105E-02    0.7376692306    0.0117251162   2171.2444          
+         5   -263.5080894830   0.143E-02    0.7248113037    0.0116231716   2581.5428          
+         6   -263.5086285448   0.120E-02    0.7271921747    0.0117259214   2788.2216          
+         7   -263.5088059772   0.948E-03    0.7302753696    0.0117180381   3083.1817          
+         8   -263.5088551801   0.871E-03    0.7294623439    0.0117501652   3288.8957          
+         9   -263.5083826206   0.897E-03    0.7265800822    0.0116699974   3605.1377          
+        10   -263.5085007846   0.747E-03    0.7285399314    0.0116726395   3675.0188          
+        11   -263.5084438271   0.675E-03    0.7279226452    0.0116682589   3701.6621          
+        12   -263.5087724765   0.701E-03    0.7312141511    0.0116995413   3943.9437          
+        14   -263.5087854378   0.601E-03    0.7315406212    0.0116951039   4222.3638          
+        15   -263.5089049835   0.579E-03    0.7323842626    0.0117115409   4368.6578          
+        17   -263.5087376226   0.524E-03    0.7310467812    0.0116860869   4445.1798          
+        18   -263.5086434079   0.502E-03    0.7300634384    0.0116764473   4655.8537          
+        19   -263.5084963021   0.475E-03    0.7290859390    0.0116543787   4777.7478          
+        20   -263.5082351426   0.523E-03    0.7266847039    0.0116251833   4939.6390          
+        21   -263.5081974741   0.498E-03    0.7259303075    0.0116253233   5059.5637          
+        23   -263.5082383244   0.476E-03    0.7262813144    0.0116328917   5331.2627          
+        24   -263.5082283456   0.456E-03    0.7260789626    0.0116336320   5382.9657          
+        26   -263.5081510853   0.438E-03    0.7253120826    0.0116285321   5548.8019          
+        27   -263.5080087658   0.445E-03    0.7242523314    0.0116078285   5610.1172          
+        28   -263.5079286567   0.418E-03    0.7229344380    0.0116069625   5938.5170          
+        29   -263.5081182189   0.447E-03    0.7246485539    0.0116289064   6018.9927          
+        30   -263.5080915525   0.432E-03    0.7243794227    0.0116265072   6264.2838          
+        31   -263.5081398299   0.421E-03    0.7250210426    0.0116295595   6320.7268          
+        32   -263.5081288021   0.409E-03    0.7250827579    0.0116254367   6503.3406          
+        34   -263.5081425326   0.385E-03    0.7255924420    0.0116223277   6768.7047          
+        37   -263.5082687792   0.336E-03    0.7263875035    0.0116406373   6984.2359          
+        39   -263.5083208002   0.347E-03    0.7273077623    0.0116406264   7043.8608          
+        40   -263.5082580621   0.344E-03    0.7267344261    0.0116328554   7072.6068          
+        41   -263.5082724632   0.336E-03    0.7267572100    0.0116359241   7117.8027          
+        42   -263.5082875140   0.325E-03    0.7267748494    0.0116386175   7419.9879          
+        43   -263.5081950959   0.331E-03    0.7259140826    0.0116281508   7426.0891          
+        44   -263.5082063095   0.326E-03    0.7260162140    0.0116290509   7498.9769          
+        45   -263.5082477451   0.321E-03    0.7263693856    0.0116339974   7580.9958          
+        46   -263.5082531864   0.314E-03    0.7262525690    0.0116366374   7591.3688          
+        47   -263.5083600957   0.319E-03    0.7272073634    0.0116502057   7641.6847          
+        48   -263.5083850675   0.313E-03    0.7275130463    0.0116517418   7791.4724          
+        51   -263.5086086726   0.306E-03    0.7296694130    0.0116756580   7933.3666          
+        53   -263.5086788026   0.302E-03    0.7305618723    0.0116809185   7949.5997          
+        54   -263.5087090333   0.298E-03    0.7308309101    0.0116847182   8001.5739          
+        55   -263.5086682828   0.295E-03    0.7305356617    0.0116790263   8257.0808          
+        56   -263.5085933878   0.298E-03    0.7298708933    0.0116699081   8300.4318          
+        58   -263.5085657016   0.290E-03    0.7296125113    0.0116671819   8380.7098          
+        60   -263.5084912520   0.280E-03    0.7289019609    0.0116592939   8528.5257          
+        67   -263.5085110501   0.269E-03    0.7293636505    0.0116584458   8535.4033          
+        68   -263.5085057166   0.265E-03    0.7293611453    0.0116578487   8545.2418          
+        69   -263.5085201540   0.262E-03    0.7294356176    0.0116602980   8646.3588          
+        70   -263.5085545738   0.262E-03    0.7300314410    0.0116607587   8659.3098          
+        71   -263.5085411585   0.258E-03    0.7299474417    0.0116586494   8718.5666          
+        72   -263.5084888511   0.260E-03    0.7294964698    0.0116526476   8722.8507          
+        73   -263.5084716427   0.257E-03    0.7293067795    0.0116510813   8735.8709          
+        74   -263.5084473338   0.255E-03    0.7290044007    0.0116495893   8803.5777          
+        75   -263.5085289666   0.256E-03    0.7296786945    0.0116598894   8853.8407          
+        76   -263.5085154435   0.253E-03    0.7295623034    0.0116583131   8894.7297          
+        77   -263.5085163532   0.249E-03    0.7295415571    0.0116587329   8927.8647          
+        78   -263.5085378586   0.247E-03    0.7297163265    0.0116616128   9008.6167          
+        80   -263.5085775711   0.243E-03    0.7301163332    0.0116654681   9088.2189          
+        81   -263.5085266743   0.245E-03    0.7296520952    0.0116598367   9122.7507          
+        83   -263.5085168843   0.235E-03    0.7296601124    0.0116583037   9146.9217          
+        84   -263.5085127443   0.232E-03    0.7295894550    0.0116584268   9191.2280          
+        85   -263.5085429165   0.231E-03    0.7298304281    0.0116621669   9227.6359          
+        86   -263.5085450136   0.229E-03    0.7299258636    0.0116614022   9333.8279          
+        89   -263.5084940990   0.226E-03    0.7293855111    0.0116568924   9383.3858          
+        90   -263.5085044559   0.224E-03    0.7293609073    0.0116596567   9387.9378          
+        91   -263.5085036701   0.222E-03    0.7293080961    0.0116599794   9480.5539          
+        92   -263.5085031541   0.219E-03    0.7293208126    0.0116598641   9485.6029          
+        93   -263.5084710009   0.219E-03    0.7289491445    0.0116571985   9562.7807          
+        95   -263.5084745085   0.218E-03    0.7289978806    0.0116573499   9606.7147          
+        96   -263.5084222274   0.214E-03    0.7285228955    0.0116517692   9627.1088          
+        97   -263.5084221136   0.212E-03    0.7284925412    0.0116520587   9678.8386          
+        98   -263.5084270282   0.210E-03    0.7285716589    0.0116522258   9722.2997          
+       100   -263.5084194572   0.207E-03    0.7283725135    0.0116528766   9756.6317          
+       101   -263.5084707167   0.211E-03    0.7289917589    0.0116569143   9770.7970          
+       103   -263.5084173342   0.210E-03    0.7284669794    0.0116513697   9827.5930          
+       104   -263.5084137684   0.208E-03    0.7284766480    0.0116506628   9911.5087          
+       105   -263.5084145191   0.211E-03    0.7284042168    0.0116521799   9946.3717          
+       107   -263.5083789016   0.209E-03    0.7279996374    0.0116492986   9963.7978          
+       109   -263.5083559617   0.206E-03    0.7277775360    0.0116466279   9999.7540          
+       110   -263.5083318856   0.206E-03    0.7275484665    0.0116440560  10035.3796          
+       111   -263.5082970259   0.207E-03    0.7271938354    0.0116406918  10093.3597          
+       113   -263.5082673704   0.204E-03    0.7268407853    0.0116381159  10150.1197          
+       114   -263.5082795388   0.203E-03    0.7269138721    0.0116397683  10228.3848          
+       115   -263.5082353139   0.206E-03    0.7264812960    0.0116350747  10267.5698          
+       119   -263.5082208353   0.202E-03    0.7262979138    0.0116342239  10286.5807          
+       120   -263.5082059633   0.201E-03    0.7261544830    0.0116326623  10406.3727          
+       123   -263.5082114056   0.198E-03    0.7262271838    0.0116329904  10445.9908          
+       124   -263.5081988693   0.197E-03    0.7260431331    0.0116325042  10541.4945          
+       125   -263.5082124442   0.196E-03    0.7261185274    0.0116345901  10631.4865          
+       127   -263.5082160288   0.192E-03    0.7261738505    0.0116350424  10686.6409          
+       128   -263.5082199078   0.191E-03    0.7262342771    0.0116352153  10698.5538          
+       129   -263.5082205180   0.189E-03    0.7262575031    0.0116352074  10722.9478          
+       131   -263.5082226438   0.186E-03    0.7262583783    0.0116358598  10738.8598          
+       132   -263.5082562229   0.188E-03    0.7266098849    0.0116390766  10789.1757          
+       134   -263.5082743014   0.186E-03    0.7267876407    0.0116408952  10808.9562          
+       135   -263.5082749589   0.181E-03    0.7267305251    0.0116418242  10825.3203          
+       136   -263.5082913712   0.181E-03    0.7269019488    0.0116433452  10867.2250          
+       137   -263.5082757587   0.180E-03    0.7267666305    0.0116414875  10929.6699          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      23.174183 GB ] [ VIRT MEM :      43.000134 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   40290.088633  s ] [ CPU  TIME: 2748566.608684  s ] <<<<< ..
+ 
+* Number of generators                                    10483279
+ 
+.. >>>>> [ RES  MEM :      23.174183 GB ] [ VIRT MEM :      43.000134 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   40290.111490  s ] [ CPU  TIME: 2748566.630674  s ] <<<<< ..
+ 
+* Number of selectors                                     10483279
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8929601585162077    
+ 
+Summary at N_det =     10485760
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.41760156
+# PT2            -0.09067420     0.00017991
+# rPT2           -0.08963076     0.00017784
+#
+# E+PT2        -263.50827576     0.00017991
+# E+rPT2       -263.50723232     0.00017784
+# ============ =============================
+ 
+ N_det             =     10485760
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   4.702932915060003E-003
+ E               =   -263.417601561814     
+ Variance        =   0.726766630490220     
+ PT norm         =   0.107895725041867     
+ PT2             =  -9.067419685319923E-002
+ rPT2            =  -8.963076146556791E-002
+ E+PT2            =   -263.508275758667       +/-   1.799082431285374E-004
+ E+rPT2           =   -263.507232323279       +/-   1.778379449188844E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    208.270293020158     
+ Ven  =   -1030.44875883608     
+ Vee  =    295.633133350071     
+ Vecp =   0.000000000000000E+000
+ T    =    263.127730904033     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.0911       -263.55908642
+    -0.0924       -263.56151531
+    -0.0933       -263.57566976
+    -0.0957       -263.57993643
+    -0.0997       -263.58179285
+    -0.1067       -263.58161361
+    -0.1179       -263.57874494
+ =========== ===================
+ 
+* Number of unique beta determinants                       2074420
+* Number of unique alpha determinants                      2075248
+ 
+.. >>>>> [ RES  MEM :      24.588772 GB ] [ VIRT MEM :      46.223286 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   44568.083053  s ] [ CPU  TIME: 3040306.888510  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                  20971520
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         33.94322926178575    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.4176015627    0.004703   0.340E-03
+   2   -263.4205220529    0.005503   0.228E-04
+   3   -263.4205941869    0.005601   0.510E-05
+   4   -263.4206016600    0.005625   0.246E-06
+   5   -263.4206026418    0.005628   0.248E-07
+   6   -263.4206027894    0.005629   0.609E-08
+   7   -263.4206028230    0.005629   0.146E-08
+   8   -263.4206028312    0.005629   0.308E-09
+   9   -263.4206028329    0.005629   0.667E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      43.969654 GB ] [ VIRT MEM :      70.287754 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   82701.545001  s ] [ CPU  TIME: 5643417.770572  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      24.438538 GB ] [ VIRT MEM :      46.066544 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   82703.458240  s ] [ CPU  TIME: 5643424.802947  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.4206028329415    
+* S^2 of state    1                                 0.5629016967669185E-02
+* Saved determinants                                      20971520
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      23.309189 GB ] [ VIRT MEM :      41.814762 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   82987.960126  s ] [ CPU  TIME: 5646965.245556  s ] <<<<< ..
+ 
+* Number of generators                                    20965628
+ 
+.. >>>>> [ RES  MEM :      23.309189 GB ] [ VIRT MEM :      41.814762 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   82988.007309  s ] [ CPU  TIME: 5646968.634707  s ] <<<<< ..
+ 
+* Number of selectors                                     20965628
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+* PT2 Energy denominator                            -263.4206028329415    
+ 
+.. >>>>> [ RES  MEM :      26.439514 GB ] [ VIRT MEM :      44.474758 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   83006.834840  s ] [ CPU  TIME: 5647743.027587  s ] <<<<< ..
+ 
+* Number of generators                                    20965628
+ 
+.. >>>>> [ RES  MEM :      26.439514 GB ] [ VIRT MEM :      44.474758 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:   83006.880349  s ] [ CPU  TIME: 5647743.072925  s ] <<<<< ..
+ 
+* Number of selectors                                     20965628
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                              870
+* Number of tasks                                         21648235
+* Number of fragmented tasks                                 11073
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        34.76283918157220    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.5056174663   0.136E-02    0.6776549532    0.0109517263   2990.9560          
+         4   -263.5060847840   0.957E-03    0.6800834917    0.0110305369   3663.4928          
+         5   -263.5062137248   0.750E-03    0.6837623941    0.0110081839   4043.4541          
+         6   -263.5074300434   0.132E-02    0.6948281813    0.0111511612   4574.5038          
+         7   -263.5071433171   0.113E-02    0.6918509970    0.0111218624   4981.2939          
+         8   -263.5075201276   0.104E-02    0.6963569695    0.0111490180   5444.0669          
+         9   -263.5074830554   0.920E-03    0.6950469934    0.0111600332   5876.2935          
+        10   -263.5080369046   0.996E-03    0.7010108054    0.0112151135   5999.9727          
+        12   -263.5083066334   0.872E-03    0.7030469661    0.0112504460   6473.8280          
+        14   -263.5087115968   0.886E-03    0.7077529709    0.0112869945   6869.6209          
+        15   -263.5089033406   0.852E-03    0.7097825266    0.0113014394   6873.6468          
+        16   -263.5089664693   0.799E-03    0.7099444033    0.0113150128   7084.2970          
+        18   -263.5087668472   0.733E-03    0.7075647147    0.0113009137   7457.8489          
+        19   -263.5088139507   0.680E-03    0.7070259307    0.0113231010   7677.2888          
+        20   -263.5088509818   0.646E-03    0.7070394288    0.0113311585   8043.6238          
+        21   -263.5087684034   0.619E-03    0.7064772807    0.0113192287   8203.6209          
+        22   -263.5089044449   0.607E-03    0.7079121227    0.0113320157   8342.7900          
+        24   -263.5089684846   0.557E-03    0.7082948583    0.0113441402   8704.4419          
+        26   -263.5090579623   0.530E-03    0.7092774150    0.0113545557   9062.6519          
+        27   -263.5091729188   0.522E-03    0.7102430134    0.0113685739   9343.2089          
+        28   -263.5091064871   0.515E-03    0.7091621189    0.0113682090   9422.7090          
+        29   -263.5091112538   0.497E-03    0.7091460069    0.0113692274   9922.4152          
+        30   -263.5090842637   0.481E-03    0.7091346911    0.0113615392  10301.3094          
+        32   -263.5090762436   0.441E-03    0.7092010743    0.0113581081  10491.2099          
+        33   -263.5090484537   0.428E-03    0.7088014962    0.0113565030  10514.7203          
+        34   -263.5091100264   0.420E-03    0.7094388389    0.0113634776  10887.1819          
+        36   -263.5090555730   0.399E-03    0.7085817385    0.0113635973  11206.7689          
+        38   -263.5090102018   0.372E-03    0.7081701299    0.0113592344  11416.9159          
+        41   -263.5090292521   0.348E-03    0.7084394236    0.0113595356  11759.6208          
+        42   -263.5089826314   0.342E-03    0.7080138465    0.0113536614  11935.1959          
+        43   -263.5090831117   0.348E-03    0.7089763024    0.0113645957  12323.3798          
+        47   -263.5090271144   0.331E-03    0.7079218571    0.0113664651  12424.8379          
+        48   -263.5090191150   0.324E-03    0.7079193515    0.0113644188  12787.0415          
+        49   -263.5090137595   0.318E-03    0.7078245689    0.0113652220  12870.2309          
+        51   -263.5090821528   0.304E-03    0.7083999077    0.0113729669  13060.3109          
+        53   -263.5091451371   0.324E-03    0.7091798380    0.0113771461  13237.1537          
+        55   -263.5091168690   0.314E-03    0.7088457269    0.0113748841  13373.9898          
+        56   -263.5091372113   0.305E-03    0.7090865108    0.0113771133  13451.3939          
+        58   -263.5091973160   0.297E-03    0.7097748553    0.0113824868  13467.1629          
+        59   -263.5091530046   0.296E-03    0.7094526743    0.0113760370  13612.0494          
+        60   -263.5092179223   0.278E-03    0.7101360165    0.0113825734  13775.7281          
+        61   -263.5092123453   0.273E-03    0.7099691805    0.0113832227  13953.4712          
+        67   -263.5092436092   0.260E-03    0.7100172131    0.0113904104  14284.6709          
+        71   -263.5093021880   0.254E-03    0.7104848853    0.0113984720  14294.8169          
+        73   -263.5093621894   0.251E-03    0.7111412901    0.0114036794  14362.5440          
+        74   -263.5093633439   0.243E-03    0.7112110270    0.0114023374  14491.4963          
+        75   -263.5094098840   0.244E-03    0.7116368549    0.0114073902  14503.1929          
+        76   -263.5093902836   0.242E-03    0.7114173889    0.0114056969  14556.6939          
+        77   -263.5094026929   0.239E-03    0.7115781101    0.0114062415  14646.8149          
+        78   -263.5094724686   0.233E-03    0.7121361502    0.0114150927  14798.5469          
+        80   -263.5094993191   0.230E-03    0.7124627797    0.0114170799  14860.1504          
+        81   -263.5094859864   0.228E-03    0.7122952700    0.0114161350  14903.0279          
+        82   -263.5094749475   0.225E-03    0.7121466012    0.0114154283  14983.9709          
+        83   -263.5094398144   0.225E-03    0.7118364836    0.0114112043  15049.3950          
+        84   -263.5094542313   0.223E-03    0.7119287308    0.0114133988  15118.4669          
+        85   -263.5094662057   0.220E-03    0.7120848325    0.0114137448  15166.6628          
+        86   -263.5095118369   0.222E-03    0.7126355116    0.0114172341  15204.9409          
+        87   -263.5095722142   0.228E-03    0.7130847218    0.0114251786  15372.8829          
+        89   -263.5095355970   0.225E-03    0.7127223489    0.0114212901  15443.6018          
+        91   -263.5095867246   0.225E-03    0.7133291709    0.0114256193  15564.3398          
+        92   -263.5096441464   0.222E-03    0.7139840189    0.0114302519  15602.6149          
+        93   -263.5096626844   0.221E-03    0.7142239083    0.0114314391  15653.1495          
+        94   -263.5096311050   0.221E-03    0.7138592383    0.0114293015  15710.9598          
+        95   -263.5096302510   0.218E-03    0.7138385920    0.0114292817  15727.6629          
+        96   -263.5096350452   0.216E-03    0.7138222549    0.0114304336  15861.6161          
+        97   -263.5096345572   0.214E-03    0.7138129896    0.0114304148  15865.6099          
+        98   -263.5096689719   0.211E-03    0.7141789419    0.0114339456  15947.0569          
+       100   -263.5096502009   0.210E-03    0.7139704940    0.0114319667  16000.1304          
+       101   -263.5096394642   0.208E-03    0.7138115371    0.0114315546  16042.8599          
+       103   -263.5096121324   0.206E-03    0.7135772635    0.0114280993  16140.9869          
+       104   -263.5096206270   0.204E-03    0.7136790123    0.0114286289  16275.7758          
+       105   -263.5095977375   0.203E-03    0.7134150951    0.0114266409  16317.0839          
+       107   -263.5095427179   0.205E-03    0.7129178020    0.0114208428  16352.0589          
+       108   -263.5095325724   0.203E-03    0.7127857994    0.0114200115  16356.1249          
+       109   -263.5095141850   0.202E-03    0.7125876422    0.0114182406  16429.6139          
+       110   -263.5095131002   0.200E-03    0.7125886844    0.0114180135  16569.2009          
+       111   -263.5095220749   0.198E-03    0.7126829973    0.0114188873  16585.1549          
diff --git a/pyridazine/cc-pvdz/pyridazine.mo b/pyridazine/cc-pvdz/pyridazine.mo
new file mode 100644
index 0000000..db87f5d
--- /dev/null
+++ b/pyridazine/cc-pvdz/pyridazine.mo
@@ -0,0 +1,11442 @@
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diff --git a/pyridazine/cc-pvdz/slurm-508181.out b/pyridazine/cc-pvdz/slurm-508181.out
new file mode 100644
index 0000000..102076c
--- /dev/null
+++ b/pyridazine/cc-pvdz/slurm-508181.out
@@ -0,0 +1,16544 @@
++ INPUT=pyridazine
++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
+++ QP_ROOT=/NOT/FOUND
+++ case "$(ps -p $$ -ocomm=)" in
++++ ps -p 60792 -ocomm=
++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
+++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
++++ cd /users/p18005/veril/tmpdir/qp2
++++ pwd -P
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
+++ WD=/users/p18005/veril/tmpdir/Ec/pyridazine/cc-pvdz
+++ cd /tmpdir/veril/qp2/etc
+++ for SCRIPT in '*.rc'
+++ source 00.qp_root.rc
++++ export QP_ROOT=/tmpdir/veril/qp2
++++ QP_ROOT=/tmpdir/veril/qp2
+++ for SCRIPT in '*.rc'
+++ source autocomplete.rc
+++++ ps -p 60792 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ for SCRIPT in '*.rc'
+++ source configure.rc
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ complete -F _configure_Complete configure
+++ for SCRIPT in '*.rc'
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for SCRIPT in '*.rc'
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for SCRIPT in '*.rc'
+++ source libraries.rc
++++ QP_LIB=
+++ for SCRIPT in '*.rc'
+++ source local.rc
+++ for SCRIPT in '*.rc'
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for SCRIPT in '*.rc'
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ for SCRIPT in '*.rc'
+++ source paths.rc
++++ QP_PYTHON=
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 60792 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source irpf90.rc
+++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 60792 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ninja.rc
+++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++++ NINJA=/tmpdir/veril/qp2/bin/ninja
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ocaml.rc
+++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ eval 'value_1=${PYTHONPATH}'
++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
+++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
+++++ eval 'value_1=${PATH}'
++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
+++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
+++++ eval 'value_1=${LD_LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
+++++ eval 'value_1=${LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
+++++ eval 'value_1=${C_INCLUDE_PATH}'
++++++ value_1=/tmpdir/veril/qp2/include:
+++++ [[ -z /tmpdir/veril/qp2/include: ]]
+++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ for SCRIPT in '*.rc'
+++ source qp.rc
+++++ ps -p 60792 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
++++ source /tmpdir/veril/qp2/etc/ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 60792 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ complete -F _qp_Complete qp
+++ cd /users/p18005/veril/tmpdir/Ec/pyridazine/cc-pvdz
+++ [[ -z /tmpdir/veril/qp2 ]]
++ set -e
++ ./localize.sh pyridazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridazine
+
+Orbital localization
+
+Method : Boys_er
+Separation type : Sigma/pi
+Max number of iterations : 1000000
+cc : 1e-05
+epsilon : 1.
+charge : 0
+Rotation pre angle : 0.001
+
+Criterion max_angle norm_angle average_angle
+
+Orbital lists:
+Core: [1,2,3,4,5,6,]
+Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
+Virtual: [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,]
+Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
+Pi occ: [19,20,21,]
+Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,41,44,45,47,48,51,53,57,58,60,61,62,63,64,65,66,67,69,70,73,75,76,77,78,79,83,84,86,87,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,]
+Pi vir: [22,23,24,39,40,42,43,46,49,50,52,54,55,56,59,68,71,72,74,80,81,82,85,88,90,]
+
+0 24.029173 0.784613 1.570134 0.002379
+1 27.214944 0.784610 1.110897 0.001683
+2 39.614035 0.784604 0.096154 0.000146
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+6289 796.863857 0.000011 0.000237 0.000000
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+6297 796.863857 0.000011 0.000234 0.000000
+6298 796.863857 0.000011 0.000233 0.000000
+6299 796.863857 -0.000011 0.000233 0.000000
+6300 796.863857 0.000011 0.000233 0.000000
+6301 796.863857 0.000011 0.000232 0.000000
+6302 796.863857 0.000011 0.000232 0.000000
+6303 796.863857 0.000011 0.000231 0.000000
+6304 796.863857 0.000011 0.000231 0.000000
+6305 796.863858 -0.000011 0.000230 0.000000
+6306 796.863858 -0.000011 0.000230 0.000000
+6307 796.863858 0.000011 0.000230 0.000000
+6308 796.863858 -0.000011 0.000229 0.000000
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+6310 796.863858 0.000011 0.000228 0.000000
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+6313 796.863858 0.000011 0.000227 0.000000
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+6315 796.863858 -0.000010 0.000226 0.000000
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+6317 796.863858 -0.000010 0.000225 0.000000
+6318 796.863858 -0.000010 0.000225 0.000000
+6319 796.863858 -0.000010 0.000225 0.000000
+6320 796.863858 0.000010 0.000224 0.000000
+6321 796.863858 0.000010 0.000224 0.000000
+6322 796.863858 0.000010 0.000223 0.000000
+6323 796.863858 -0.000010 0.000223 0.000000
+6324 796.863858 -0.000010 0.000223 0.000000
+6325 796.863858 0.000010 0.000222 0.000000
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+6327 796.863858 0.000010 0.000221 0.000000
+6328 796.863858 0.000010 0.000221 0.000000
+6329 796.863858 0.000010 0.000220 0.000000
+6330 796.863858 -0.000010 0.000220 0.000000
+6331 796.863858 0.000010 0.000220 0.000000
+6332 796.863858 0.000011 0.000220 0.000000
+6333 796.863858 0.000012 0.000219 0.000000
+6334 796.863858 -0.000010 0.000219 0.000000
+6335 796.863858 -0.000010 0.000218 0.000000
+6336 796.863858 -0.000011 0.000218 0.000000
+6337 796.863858 0.000010 0.000218 0.000000
+6338 796.863858 -0.000010 0.000217 0.000000
+
+Number of molecular orbitals : 104
+Number of pi orbitals :  28
+Number of occupied pi orbitals :  3
+Number of virtual pi orbitals :  25
+Number of sigma orbitals :  76
+Number of occupied sigma orbitals :  12
+Number of virtual sigma orbitals :  58
+
+All MOs before the localization Average : 13.3344386382; Median : 12.6541230051; Variance : 39.0387957439; Standard deviation : 6.24810337174
+All MOs after the localization Average : 3.67511191823; Median : 2.93302285906; Variance : 5.85437401775; Standard deviation : 2.41958137242
+
+Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
+
+
+
+          -- 1 -- -- 2 --   -- 3 --   -- 4 --
+        1   1.66319 1.66319 0.0723815 0.0683928
+        2   1.66334 1.66334 0.0683928 0.0723815
+        3   6.31299  1.8119  0.099704  0.095338
+        4   6.31347 1.81571 0.0959568 0.0959568
+        5   1.81571 3.60207 0.0996003 0.0996003
+        6    1.8119 6.31299  0.095338  0.099704
+        7   7.29122 6.31347   2.20205   1.46087
+        8   10.1804 6.60657   2.05256   1.46088
+        9    10.951 6.69027   1.74739   1.47631
+       10   12.8079 6.85675   2.04055   1.47631
+       11   14.4886 7.29122   1.76106   1.58184
+       12   11.8778  7.2964   2.24569   1.58186
+       13   16.0107 7.64619   2.20205   1.60196
+       14   10.6703 8.00622   2.24569   1.60199
+       15   10.0663  8.2596   2.03934   1.61337
+       16   8.00622 8.93907   2.04056    1.6134
+       17   9.12942 9.12942   2.03932   1.63713
+       18   6.60657 9.40774   1.74739   1.63715
+       19   8.93907 9.43128   6.17081   1.74739
+       20   9.82347 9.46037    6.1709   1.74739
+       21    9.8882 9.56509   6.84767   1.76106
+       22   9.66582 9.56556   2.42616   1.83231
+       23   9.65087 9.65087   8.67126   1.83233
+       24   9.46037 9.66582   5.13204   1.83415
+       25   3.60207 9.73365   2.29463   1.83417
+       26   6.85675 9.82347   3.40838   2.03932
+       27   7.64619  9.8882   5.32096   2.03934
+       28    8.2596 9.99517   2.42608   2.04055
+       29   6.69027 10.0663   4.79596   2.04056
+       30   14.7309 10.0927   2.29475   2.05256
+       31   11.7978  10.134   3.40816   2.10445
+       32   12.2169 10.1804   3.21094   2.10447
+       33   14.0766 10.2462   8.88399   2.12446
+       34   12.6327 10.2648   3.21088   2.12446
+       35   12.7696 10.6335   3.19746   2.12651
+       36   9.56509  10.649   3.44079   2.14836
+       37   10.7729 10.6703   5.32085   2.16423
+       38   13.1353 10.7729   8.67109   2.16432
+       39   9.43128 10.8655   4.79585    2.1895
+       40    10.134 10.8886   3.19749   2.18951
+       41   10.2462  10.951   1.83415   2.20205
+       42   12.0096 11.2391   8.88384   2.20205
+       43   12.8917  11.404   1.83417   2.20228
+       44   12.6695 11.7978   1.83231   2.20229
+       45   13.3535 11.8778    3.4405   2.24569
+       46   10.0927 12.0096   1.83233   2.24569
+       47   10.8886 12.1521   2.12446   2.29463
+       48    7.2964 12.2169   7.64315   2.29475
+       49   9.99517 12.4152   2.16423   2.42608
+       50   9.56556 12.6247   4.25643   2.42616
+       51   9.73365 12.6327   1.61337   2.92932
+       52   10.6335 12.6387   1.47631   2.92933
+       53   10.8655 12.6695   2.93677   2.93671
+       54   12.7698 12.6866   1.47631   2.93677
+       55   12.6247 12.7435   1.46087   2.94052
+       56   13.1479 12.7696    1.6134   2.94052
+       57   16.0734 12.7698    4.2564   2.97639
+       58   14.1877 12.8079   4.22006    2.9764
+       59   13.3838 12.8552   8.36163   3.19746
+       60   12.6387 12.8917   7.10418   3.19749
+       61   12.8552 13.1353   6.79118   3.21088
+       62    16.051 13.1479   1.46088   3.21094
+       63    10.649 13.3535   2.92933   3.40816
+       64   12.6866 13.3838   7.64304   3.40838
+       65   12.7435 13.4261   2.20229    3.4405
+       66   13.5568 13.5568   5.47646   3.44079
+       67   13.4261 14.0323   2.12446   4.21994
+       68   9.40774 14.0583   1.63713   4.22006
+       69   12.4152 14.0618   6.71042    4.2564
+       70   16.6246 14.0766   6.71044   4.25643
+       71   14.8606 14.1195   2.97639   4.37014
+       72   11.2391 14.1877   1.58184   4.37031
+       73   14.0323 14.3696   2.12651   4.79585
+       74   16.5221 14.4886   4.21994   4.79596
+       75   14.1195 14.6857    4.9567   4.95665
+       76   10.2648 14.7309    8.3617    4.9567
+       77   12.1521 14.8606   2.94052   5.13204
+       78   14.0618 15.0965   2.10445   5.32085
+       79   14.3696 15.1405    2.9764   5.32096
+       80   14.0583 16.0107   2.93671   5.47643
+       81    11.404 16.0503   4.37031   5.47646
+       82   19.1741  16.051   5.47643   6.17081
+       83   17.9216 16.0734   4.95665    6.1709
+       84   15.1405 16.5221   2.18951   6.71042
+       85   18.8903 16.6246   4.37014   6.71044
+       86   14.6857 17.1879   2.92932   6.79118
+       87   15.0965 17.3153   2.20228   6.79118
+       88   19.1978 17.9216   1.60199   6.84767
+       89   21.1326 18.3945   6.79118   7.10418
+       90   16.0503 18.8903   1.58186   7.10418
+       91   20.9439 19.1741   1.63715   7.14748
+       92   17.1879 19.1978   2.14836   7.14749
+       93   22.0001 19.8313   7.10418   7.64304
+       94   17.3153 20.9439   2.16432   7.64315
+       95   18.3945 21.1326   2.10447    8.0088
+       96   23.9134 22.0001   7.14749   8.00888
+       97   25.4547 23.2642   7.14748   8.05748
+       98   27.6918 23.7762   2.94052   8.05753
+       99   36.4107 23.9134   8.00888   8.36163
+      100   19.8313 25.4547   8.05753    8.3617
+      101   23.2642 27.6918   8.05748   8.67109
+      102   36.1644 35.1638    8.0088   8.67126
+      103   35.1638 36.1644   1.60196   8.88384
+      104   23.7762 36.4107    2.1895   8.88399
+
+
+Occupied orbitals :  Number of molecular orbitals : 15
+Occupied orbitals before localization Average : 10.4491467046; Median : 10.0662587805; Variance : 6.48619209525; Standard deviation : 2.54680036423
+Occupied orbitals after localization Average : 2.90353732074; Median : 2.05255869918; Variance : 3.31732574505; Standard deviation : 1.82135272395
+
+
+Core orbitals :  Number of molecular orbitals : 6
+Core orbitalses before localization :  Average : 11.2661580603; Median : 11.4144115169; Variance : 6.04275743074; Standard deviation : 2.4582020728
+Core orbitals after localization :  Average : 2.00821785974; Median : 2.04655665136; Variance : 0.0452191879933; Standard deviation : 0.212648037831
+
+
+Valence orbitals :  Number of molecular orbitals : 9
+Valence orbitals before localization :  Average : 9.90447246738; Median : 9.82346854735; Variance : 6.73972832815; Standard deviation : 2.59609867458
+Valence rbitals after localization :  Average : 3.5004169614; Median : 2.2020540815; Variance : 4.77506188978; Standard deviation : 2.18519149957
+
+
+Virtual orbitals :  Number of molecular orbitals : 89
+Virtual orbitals before localization :  Average : 13.8207237956; Median : 12.7697625332; Variance : 43.0030626082; Standard deviation : 6.55767204183
+Virtual orbitals after localization :  Average : 3.80515258073; Median : 2.97639269231; Variance : 6.20594331736; Standard deviation : 2.49117308057
+
++ qp set_file pyridazine.localized
++ case $1 in
++ [[ -d pyridazine.localized ]]
++ ezfio set_file pyridazine.localized
++ case $1 in
++ shift
++ _ezfio_set_file pyridazine.localized
++ _require_first_argument pyridazine.localized
++ [[ -z pyridazine.localized ]]
++ return 0
++ [[ ! -d pyridazine.localized ]]
++ export EZFIO_FILE=pyridazine.localized
++ EZFIO_FILE=pyridazine.localized
++ _ezfio_info 'Set file pyridazine.localized'
++ :
++ return 0
++ qp set determinants n_states 1
++ case $1 in
++ ezfio set determinants n_states 1
++ case $1 in
++ shift
++ _ezfio_set determinants n_states 1
++ _require_ezfio_file
++ [[ -z pyridazine.localized ]]
++ [[ ! -d pyridazine.localized ]]
++ _require_first_argument determinants n_states 1
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_states 1
++ [[ -z n_states ]]
++ [[ -z 1 ]]
++ echo 1
++ _ezfio_py set determinants n_states
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
++ return 0
++ qp set determinants read_wf False
++ case $1 in
++ ezfio set determinants read_wf False
++ case $1 in
++ shift
++ _ezfio_set determinants read_wf False
++ _require_ezfio_file
++ [[ -z pyridazine.localized ]]
++ [[ ! -d pyridazine.localized ]]
++ _require_first_argument determinants read_wf False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants read_wf False
++ [[ -z read_wf ]]
++ [[ -z False ]]
++ _ezfio_py set determinants read_wf
++ echo False
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
++ return 0
++ qp set determinants s2_eig False
++ case $1 in
++ ezfio set determinants s2_eig False
++ case $1 in
++ shift
++ _ezfio_set determinants s2_eig False
++ _require_ezfio_file
++ [[ -z pyridazine.localized ]]
++ [[ ! -d pyridazine.localized ]]
++ _require_first_argument determinants s2_eig False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants s2_eig False
++ [[ -z s2_eig ]]
++ [[ -z False ]]
++ echo False
++ _ezfio_py set determinants s2_eig
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
++ return 0
++ qp set determinants n_det_max 1e8
++ case $1 in
++ ezfio set determinants n_det_max 1e8
++ case $1 in
++ shift
++ _ezfio_set determinants n_det_max 1e8
++ _require_ezfio_file
++ [[ -z pyridazine.localized ]]
++ [[ ! -d pyridazine.localized ]]
++ _require_first_argument determinants n_det_max 1e8
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_det_max 1e8
++ [[ -z n_det_max ]]
++ [[ -z 1e8 ]]
++ echo 1e8
++ _ezfio_py set determinants n_det_max
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
++ return 0
++ qp run fci
++ case $1 in
++ which qp_run
++ [[ 0 -eq 0 ]]
++ COMMAND='qp_$@'
++ eval 'qp_$@' pyridazine.localized
+++ qp_run fci pyridazine.localized
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diff --git a/pyridine/cc-pvdz/pyridine.localized.nofci.out b/pyridine/cc-pvdz/pyridine.localized.nofci.out
new file mode 100644
index 0000000..e2c518a
--- /dev/null
+++ b/pyridine/cc-pvdz/pyridine.localized.nofci.out
@@ -0,0 +1,3165 @@
+Date: 05/12/2020 15:03:19
+===============
+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 : pyridine.localized
+
+
+Task server running : tcp://172.28.0.40:41279
+* mo_num                                                       109
+.. >>>>> [ IO READ: mo_class ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010876 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.032058  s ] [ CPU  TIME:       2.171461  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010876 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.053097  s ] [ CPU  TIME:       3.536146  s ] <<<<< ..
+ 
+* N_int                                                          2
+ MO map initialized:               17973010
+.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011082 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.055995  s ] [ CPU  TIME:       3.725128  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011082 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.057857  s ] [ CPU  TIME:       3.846430  s ] <<<<< ..
+ 
+ AO map initialized :               22247785
+.. >>>>> [ IO READ: ao_power ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011463 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.080973  s ] [ CPU  TIME:       5.338439  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011494 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.093057  s ] [ CPU  TIME:       6.139063  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_expo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011532 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.098903  s ] [ CPU  TIME:       6.478614  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_coef ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011578 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.121121  s ] [ CPU  TIME:       7.965050  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011757 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.171258  s ] [ CPU  TIME:      11.486924  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011757 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.172506  s ] [ CPU  TIME:      11.575942  s ] <<<<< ..
+ 
+ Providing the AO integrals
+.. >>>>> [ IO READ: nucl_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013233 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.328727  s ] [ CPU  TIME:      20.577912  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_label ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013367 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.346599  s ] [ CPU  TIME:      21.773412  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013393 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.358648  s ] [ CPU  TIME:      22.590760  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       0.013405 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.371029  s ] [ CPU  TIME:      23.440784  s ] <<<<< ..
+ 
+
+Nuclear Coordinates (Angstroms)
+===============================
+
+================ ============ ============ ============ ============
+      Atom          Charge          X            Y            Z 
+================ ============ ============ ============ ============
+C                    6.000000     0.000000     0.000000    -1.409999
+C                    6.000000     0.000000     1.193268    -0.698884
+C                    6.000000     0.000000    -1.193268    -0.698884
+C                    6.000000     0.000000     1.139840     0.691474
+C                    6.000000     0.000000    -1.139840     0.691474
+N                    7.000000     0.000000     0.000000     1.390566
+H                    1.000000     0.000000     0.000000    -2.490528
+H                    1.000000     0.000000     2.147235    -1.204542
+H                    1.000000     0.000000    -2.147235    -1.204542
+H                    1.000000     0.000000     2.053520     1.271833
+H                    1.000000     0.000000    -2.053520     1.271833
+================ ============ ============ ============ ============
+
+ Sorting the map
+ AO integrals provided:
+  Size of AO map :            137.213602066040      MB
+  Number of AO integrals :              11653582
+  cpu  time :   411.929651000000      s
+  wall time :   6.63149213790894      s  ( x    62.1171890780362       )
+ 
+ AO -> MO integrals transformation
+ ---------------------------------
+ 
+ Read  mo_coef
+.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.148781 GB ] [ VIRT MEM :       5.218880 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       6.878886  s ] [ CPU  TIME:     427.154277  s ] <<<<< ..
+ 
+ Buffers :    44.88361     MB / core
+   13.04348     % in    4.66967821121216      s   191.486778259277      MB
+ Molecular integrals provided:
+  Size of MO map              194.548511505127      MB
+  Number of MO integrals:               10182838
+  cpu  time :   404.181533000000      s
+  wall time :   6.88084697723389      s  ( x    58.7400845182698      )
+.. >>>>> [ IO READ: n_states ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.804100 GB ] [ VIRT MEM :       5.936237 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.698840  s ] [ CPU  TIME:     828.663067  s ] <<<<< ..
+ 
+ * mo_label          Natural
+.. >>>>> [ IO READ: read_wf ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.804100 GB ] [ VIRT MEM :       5.936237 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.716064  s ] [ CPU  TIME:     829.881727  s ] <<<<< ..
+ 
+* Number of determinants                                         1
+* Dimension of the psi arrays                             83886080
+.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.428963 GB ] [ VIRT MEM :       6.561729 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      14.197731  s ] [ CPU  TIME:     841.588085  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.428963 GB ] [ VIRT MEM :       6.561729 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      14.198432  s ] [ CPU  TIME:     841.588543  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.929039 GB ] [ VIRT MEM :       9.062222 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.562194  s ] [ CPU  TIME:     844.943712  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       3.929256 GB ] [ VIRT MEM :       9.062222 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.650383  s ] [ CPU  TIME:     849.745432  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: selection_factor ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.929256 GB ] [ VIRT MEM :       9.062222 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.651191  s ] [ CPU  TIME:     849.803402  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.929256 GB ] [ VIRT MEM :      11.562714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.652251  s ] [ CPU  TIME:     849.875435  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: s2_eig ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.939709 GB ] [ VIRT MEM :      11.574455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.654587  s ] [ CPU  TIME:     850.040019  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: variance_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.939709 GB ] [ VIRT MEM :      11.574455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.655383  s ] [ CPU  TIME:     850.096926  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.939709 GB ] [ VIRT MEM :      11.574455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.672411  s ] [ CPU  TIME:     851.303498  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.939709 GB ] [ VIRT MEM :      11.574455 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.673186  s ] [ CPU  TIME:     851.358882  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.100754 GB ] [ VIRT MEM :      13.468994 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.325023  s ] [ CPU  TIME:     890.636045  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.100754 GB ] [ VIRT MEM :      13.468994 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.349819  s ] [ CPU  TIME:     891.362963  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.103691 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.374160  s ] [ CPU  TIME:     892.967751  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.103691 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.375280  s ] [ CPU  TIME:     893.046516  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.103928 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.394151  s ] [ CPU  TIME:     893.911167  s ] <<<<< ..
+ 
+ Providing the one-electron integrals
+.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.103928 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.396197  s ] [ CPU  TIME:     894.054685  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.408137  s ] [ CPU  TIME:     894.892981  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.408948  s ] [ CPU  TIME:     894.950191  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.422395  s ] [ CPU  TIME:     895.889575  s ] <<<<< ..
+ 
+ Read  n_states_diag
+.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.423175  s ] [ CPU  TIME:     895.944634  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.423531  s ] [ CPU  TIME:     895.969941  s ] <<<<< ..
+ 
+* Nuclear repulsion energy                           206.5219774047318    
+.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       5.104099 GB ] [ VIRT MEM :      13.535213 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      18.431973  s ] [ CPU  TIME:     896.559562  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.791546 GB ] [ VIRT MEM :      18.225174 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.405348  s ] [ CPU  TIME:     912.093490  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.791546 GB ] [ VIRT MEM :      18.225174 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.405994  s ] [ CPU  TIME:     912.093973  s ] <<<<< ..
+ 
+* Target maximum memory (GB)                                  2000
+.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.791546 GB ] [ VIRT MEM :      18.225174 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.417325  s ] [ CPU  TIME:     912.095102  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.792431 GB ] [ VIRT MEM :      18.225174 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      22.433750  s ] [ CPU  TIME:     912.132101  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.7147189407605    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             1
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             1
+* Number of unique alpha determinants                            1
+.. >>>>> [ IO READ: weight_selection ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.792534 GB ] [ VIRT MEM :      23.227398 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.942063  s ] [ CPU  TIME:     929.057962  s ] <<<<< ..
+ 
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.792534 GB ] [ VIRT MEM :      23.227398 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.942961  s ] [ CPU  TIME:     929.122351  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: h0_type ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.792534 GB ] [ VIRT MEM :      26.353382 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.943982  s ] [ CPU  TIME:     929.195419  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.792534 GB ] [ VIRT MEM :      26.353382 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.944356  s ] [ CPU  TIME:     929.222638  s ] <<<<< ..
+ 
+* Number of generators                                           1
+ 
+.. >>>>> [ RES  MEM :       9.792534 GB ] [ VIRT MEM :      26.353382 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.944746  s ] [ CPU  TIME:     929.250324  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+* Number of comb teeth                                           1
+* Number of core     MOs                                         6
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.7147189407605    
+* Estimated memory/thread (Gb)                      0.1490116119384766E-06
+* Number of virtual  MOs                                         0
+* Number of active   MOs                                       103
+ 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         105         106         107         108
+         109
+* Number of inactive MOs                                         0
+.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793991 GB ] [ VIRT MEM :      33.230938 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.245307  s ] [ CPU  TIME:     947.261352  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pruning ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793648 GB ] [ VIRT MEM :      33.230938 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      33.009605  s ] [ CPU  TIME:     960.179748  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.793648 GB ] [ VIRT MEM :      33.230938 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.046355  s ] [ CPU  TIME:     991.088696  s ] <<<<< ..
+ 
+* Number of generators                                           1
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Saved determinants                                             5
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.793682 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.152824  s ] [ CPU  TIME:     993.470958  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                -0.7870142308307779E-03
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.71471894
+# PT2            -0.71182603     0.00000000
+# rPT2           -0.59228055     0.00000000
+#
+# E+PT2        -247.42654497     0.00000000
+# E+rPT2       -247.30699949     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -246.714718940761     
+ Variance        =    2.60336066484540     
+ PT norm         =   0.449265268639654     
+ PT2             =  -0.711826026067926     
+ rPT2            =  -0.592280546128269     
+ E+PT2            =   -247.426544966828       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.306999486889       +/-   0.000000000000000E+000
+ 
+ -----
+.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793682 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.154876  s ] [ CPU  TIME:     993.616088  s ] <<<<< ..
+ 
+ Energy components
+ =================
+ 
+ Vnn  : Nucleus-Nucleus   potential energy
+ Ven  : Electron-Nucleus  potential energy
+ Vee  : Electron-Electron potential energy
+ Vecp : Potential energy of the pseudo-potentials
+ T    : Electronic kinetic energy
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.596123083592     
+ Vee  =    288.721985976723     
+ Vecp =   0.000000000000000E+000
+ T    =    246.637440761377     
+ 
+ 
+.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793716 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.212638  s ] [ CPU  TIME:     997.656107  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793716 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.226337  s ] [ CPU  TIME:     998.621068  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.793716 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      37.234141  s ] [ CPU  TIME:     999.167118  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.793957 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      41.275213  s ] [ CPU  TIME:    1046.708209  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.7459814980835    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             5
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.794132 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      42.894848  s ] [ CPU  TIME:    1068.093683  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :       9.794132 GB ] [ VIRT MEM :      33.230946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      42.895229  s ] [ CPU  TIME:    1068.121681  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.7459814980835    
+ 
+.. >>>>> [ RES  MEM :      13.231544 GB ] [ VIRT MEM :      36.669922 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      47.598829  s ] [ CPU  TIME:    1099.611993  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.231544 GB ] [ VIRT MEM :      36.669922 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      47.599113  s ] [ CPU  TIME:    1099.612225  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                                5
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6464452855288983E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         4   -247.4170300295    0.00        2.4971535945    0.1874869713      0.4784          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.231720 GB ] [ VIRT MEM :      36.669922 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      57.990753  s ] [ CPU  TIME:    1147.029415  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.231720 GB ] [ VIRT MEM :      36.669922 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      57.991047  s ] [ CPU  TIME:    1147.029657  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5168144324304304E-01
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.74598150
+# PT2            -0.67104853     0.00000000
+# rPT2           -0.56509970     0.00000000
+#
+# E+PT2        -247.41703003     0.00000000
+# E+rPT2       -247.31108120     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -246.745981498083     
+ Variance        =    2.49715359452625     
+ PT norm         =   0.432997657385317     
+ PT2             =  -0.671048531424469     
+ rPT2            =  -0.565099700158543     
+ E+PT2            =   -247.417030029508       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.311081198242       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.640635935951     
+ Vee  =    288.677638755429     
+ Vecp =   0.000000000000000E+000
+ T    =    246.695038277707     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5923       -247.39594147
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.231728 GB ] [ VIRT MEM :      36.669922 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      63.289832  s ] [ CPU  TIME:    1200.326026  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.7803139469607    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            10
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            10
+* Number of unique alpha determinants                           10
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.231903 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      64.876583  s ] [ CPU  TIME:    1218.100523  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.231903 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      64.876979  s ] [ CPU  TIME:    1218.128805  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.7803139469607    
+ 
+.. >>>>> [ RES  MEM :      13.231903 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      67.519256  s ] [ CPU  TIME:    1247.183959  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.231903 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      67.519539  s ] [ CPU  TIME:    1247.184191  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               10
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6518604978919029E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         9   -247.4128765522    0.00        2.3864023369    0.1748917614      0.9000          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.231930 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      76.748983  s ] [ CPU  TIME:    1297.222352  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.231930 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      76.749268  s ] [ CPU  TIME:    1297.222588  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1079138413991778    
+ 
+Summary at N_det =           10
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.78031395
+# PT2            -0.63256261     0.00000000
+# rPT2           -0.53840075     0.00000000
+#
+# E+PT2        -247.41287655     0.00000000
+# E+rPT2       -247.31871470     0.00000000
+# ============ =============================
+ 
+ N_det             =           10
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -246.780313946961     
+ Variance        =    2.38640233689894     
+ PT norm         =   0.418200623389914     
+ PT2             =  -0.632562605237659     
+ rPT2            =  -0.538400749769408     
+ E+PT2            =   -247.412876552198       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.318714696730       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.684107632441     
+ Vee  =    288.630939786001     
+ Vecp =   0.000000000000000E+000
+ T    =    246.750876494747     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5651       -247.47264889
+    -0.5923       -247.43505664
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.231930 GB ] [ VIRT MEM :      36.669960 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      82.055524  s ] [ CPU  TIME:    1351.200732  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.8087822744137    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            20
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            20
+* Number of unique alpha determinants                           20
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.232044 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      83.654727  s ] [ CPU  TIME:    1373.188948  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.232044 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      83.655063  s ] [ CPU  TIME:    1373.213027  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.8087822744137    
+ 
+.. >>>>> [ RES  MEM :      13.232044 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.266984  s ] [ CPU  TIME:    1401.867630  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.232044 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.267281  s ] [ CPU  TIME:    1401.867877  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               20
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6626909226179123E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        19   -247.4107470773    0.00        2.2950212164    0.1650658625      0.5350          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.232254 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.671760  s ] [ CPU  TIME:    1453.728958  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.232254 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.672048  s ] [ CPU  TIME:    1453.729196  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1533691551171734    
+ 
+Summary at N_det =           20
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.80878227
+# PT2            -0.60196480     0.00000000
+# rPT2           -0.51667878     0.00000000
+#
+# E+PT2        -247.41074708     0.00000000
+# E+rPT2       -247.32546105     0.00000000
+# ============ =============================
+ 
+ N_det             =           20
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -246.808782274414     
+ Variance        =    2.29502121642070     
+ PT norm         =   0.406282983282157     
+ PT2             =  -0.601964802931269     
+ rPT2            =  -0.516678775255821     
+ E+PT2            =   -247.410747077345       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.325461049670       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.681132208461     
+ Vee  =    288.573782432776     
+ Vecp =   0.000000000000000E+000
+ T    =    246.776590096540     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5384       -247.48592977
+    -0.5651       -247.47857874
+    -0.5923       -247.45224788
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.233929 GB ] [ VIRT MEM :      36.670002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     100.923126  s ] [ CPU  TIME:    1518.589479  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.8394840129949    
+* S^2 of state    1                                 0.5951895071286510E-02
+* Saved determinants                                            40
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            34
+* Number of unique alpha determinants                           35
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.234043 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     102.575034  s ] [ CPU  TIME:    1547.373499  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.234043 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     102.575417  s ] [ CPU  TIME:    1547.401179  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.8394840129949    
+ 
+.. >>>>> [ RES  MEM :      13.234043 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     105.238395  s ] [ CPU  TIME:    1583.375169  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.234043 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     105.238691  s ] [ CPU  TIME:    1583.375413  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               40
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6843517720699310E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        39   -247.4126702351    0.00        2.2214251034    0.1547836219      0.6768          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.234100 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     114.713966  s ] [ CPU  TIME:    1659.460850  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.234100 GB ] [ VIRT MEM :      36.670063 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     114.714252  s ] [ CPU  TIME:    1659.461088  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.2002703929759493    
+ 
+Summary at N_det =           40
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.83948401
+# PT2            -0.57318622     0.00000000
+# rPT2           -0.49635812     0.00000000
+#
+# E+PT2        -247.41267024     0.00000000
+# E+rPT2       -247.33584213     0.00000000
+# ============ =============================
+ 
+ N_det             =           40
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   5.951895071286510E-003
+ E               =   -246.839484012995     
+ Variance        =    2.22142510337836     
+ PT norm         =   0.393425497241903     
+ PT2             =  -0.573186222121855     
+ rPT2            =  -0.496358115288025     
+ E+PT2            =   -247.412670235117       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.335842128283       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.662861125468     
+ Vee  =    288.503248157051     
+ Vecp =   0.000000000000000E+000
+ T    =    246.798151550690     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5167       -247.58941325
+    -0.5384       -247.53677425
+    -0.5651       -247.50936424
+    -0.5923       -247.48002217
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.234879 GB ] [ VIRT MEM :      36.681946 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     120.963112  s ] [ CPU  TIME:    1736.617869  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.8793574554087    
+* S^2 of state    1                                 0.8524197507572608E-02
+* Saved determinants                                            80
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            46
+* Number of unique alpha determinants                           45
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.235130 GB ] [ VIRT MEM :      36.682129 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     122.586978  s ] [ CPU  TIME:    1764.950997  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.235130 GB ] [ VIRT MEM :      36.682129 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     122.587359  s ] [ CPU  TIME:    1764.978891  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.8793574554087    
+ 
+.. >>>>> [ RES  MEM :      13.235130 GB ] [ VIRT MEM :      36.682129 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     125.237919  s ] [ CPU  TIME:    1801.256098  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.235130 GB ] [ VIRT MEM :      36.682129 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     125.238204  s ] [ CPU  TIME:    1801.256330  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               80
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.7276734709739685E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        70   -247.4009932301   0.752E-02    2.0960051102    0.1367929874      1.0783          
+        76   -247.4128857630    0.00        2.1214222205    0.1408750353      1.1571          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.236851 GB ] [ VIRT MEM :      36.689941 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     135.330430  s ] [ CPU  TIME:    1915.162895  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.236851 GB ] [ VIRT MEM :      36.689941 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     135.330731  s ] [ CPU  TIME:    1915.163146  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.2598405673851218    
+ 
+Summary at N_det =           80
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.87935746
+# PT2            -0.53352831     0.00000000
+# rPT2           -0.46764833     0.00000000
+#
+# E+PT2        -247.41288576     0.00000000
+# E+rPT2       -247.34700579     0.00000000
+# ============ =============================
+ 
+ N_det             =           80
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   8.524197507572608E-003
+ E               =   -246.879357455409     
+ Variance        =    2.12142222053910     
+ PT norm         =   0.375333232335858     
+ PT2             =  -0.533528307640734     
+ rPT2            =  -0.467648332319287     
+ E+PT2            =   -247.412885763049       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.347005787728       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.683217618512     
+ Vee  =    288.442606246377     
+ Vecp =   0.000000000000000E+000
+ T    =    246.839276511995     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4964       -247.52884857
+    -0.5167       -247.55133069
+    -0.5384       -247.53837052
+    -0.5651       -247.52137816
+    -0.5923       -247.49807945
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.237614 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     140.620432  s ] [ CPU  TIME:    1981.650125  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.9191428762994    
+* S^2 of state    1                                 0.9392805569886947E-02
+* Saved determinants                                           160
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            92
+* Number of unique alpha determinants                           92
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.237671 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     142.236608  s ] [ CPU  TIME:    2009.840069  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.237671 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     142.237003  s ] [ CPU  TIME:    2009.868691  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.9191428762994    
+ 
+.. >>>>> [ RES  MEM :      13.237671 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     144.890183  s ] [ CPU  TIME:    2046.159986  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.237671 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     144.890468  s ] [ CPU  TIME:    2046.160219  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              160
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.8143168687820435E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        17   -247.3957548737   0.193E-01    1.9838951103    0.1217485800      1.0000          
+       154   -247.4117746315    0.00        2.0045871902    0.1274081873      1.8711          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.238289 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     155.538218  s ] [ CPU  TIME:    2213.265950  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.238289 GB ] [ VIRT MEM :      36.690010 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     155.538516  s ] [ CPU  TIME:    2213.266197  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3182283282708769    
+ 
+Summary at N_det =          160
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.91914288
+# PT2            -0.49263176     0.00000000
+# rPT2           -0.43695953     0.00000000
+#
+# E+PT2        -247.41177463     0.00000000
+# E+rPT2       -247.35610241     0.00000000
+# ============ =============================
+ 
+ N_det             =          160
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   9.392805569886947E-003
+ E               =   -246.919142876299     
+ Variance        =    2.00458719020662     
+ PT norm         =   0.356942834754954     
+ PT2             =  -0.492631755211012     
+ rPT2            =  -0.436959533173405     
+ E+PT2            =   -247.411774631510       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.356102409473       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.698101640664     
+ Vee  =    288.383470288247     
+ Vecp =   0.000000000000000E+000
+ T    =    246.873511071386     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4676       -247.48562379
+    -0.4964       -247.50536275
+    -0.5167       -247.52380624
+    -0.5384       -247.52348887
+    -0.5651       -247.51665343
+    -0.5923       -247.50188462
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.247181 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     160.922573  s ] [ CPU  TIME:    2283.564966  s ] <<<<< ..
+ 
+* Energy of state    1                              -246.9670998515947    
+* S^2 of state    1                                 0.1714976097041446E-01
+* Saved determinants                                           320
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           143
+* Number of unique alpha determinants                          143
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.247372 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     162.548879  s ] [ CPU  TIME:    2313.477464  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.247372 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     162.549278  s ] [ CPU  TIME:    2313.506351  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -246.9670998515947    
+ 
+.. >>>>> [ RES  MEM :      13.247372 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     165.217197  s ] [ CPU  TIME:    2349.893042  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.247372 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     165.217489  s ] [ CPU  TIME:    2349.893283  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              320
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.9876036643981933E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.3123829412   0.113        1.6334035520    0.0827626487      1.1145          
+       198   -247.4068680020   0.308E-02    1.8166658980    0.1122747976      2.1241          
+       313   -247.4112722610    0.00        1.8566816863    0.1125168058      3.0156          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.247734 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     180.086569  s ] [ CPU  TIME:    2600.870216  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.247734 GB ] [ VIRT MEM :      36.690170 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     180.086873  s ] [ CPU  TIME:    2600.870471  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3868682475665584    
+ 
+Summary at N_det =          320
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -246.96709985
+# PT2            -0.44417241     0.00000000
+# rPT2           -0.39925007     0.00000000
+#
+# E+PT2        -247.41127226     0.00000000
+# E+rPT2       -247.36634992     0.00000000
+# ============ =============================
+ 
+ N_det             =          320
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.714976097041446E-002
+ E               =   -246.967099851595     
+ Variance        =    1.85668168633089     
+ PT norm         =   0.335435248361839     
+ PT2             =  -0.444172409429614     
+ rPT2            =  -0.399250067141969     
+ E+PT2            =   -247.411272261024       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.366349918737       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.704412441018     
+ Vee  =    288.309512872512     
+ Vecp =   0.000000000000000E+000
+ T    =    246.905822312180     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4370       -247.47484572
+    -0.4676       -247.47922255
+    -0.4964       -247.49126493
+    -0.5167       -247.50475345
+    -0.5384       -247.50835351
+    -0.5651       -247.50704712
+    -0.5923       -247.49887677
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.259659 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     186.300054  s ] [ CPU  TIME:    2690.282031  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.0238650279586    
+* S^2 of state    1                                 0.1332663193509388E-01
+* Saved determinants                                           640
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           231
+* Number of unique alpha determinants                          231
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.259666 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     188.894871  s ] [ CPU  TIME:    2723.689808  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.259666 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     188.895258  s ] [ CPU  TIME:    2723.717789  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -247.0238650279586    
+ 
+.. >>>>> [ RES  MEM :      13.259666 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     191.899956  s ] [ CPU  TIME:    2766.406070  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.259666 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     191.900246  s ] [ CPU  TIME:    2766.406308  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              640
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1334177255630493E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.3223379766   0.952E-01    1.4133550440    0.0706351698      1.6078          
+       218   -247.4135648886   0.471E-02    1.6723819546    0.0963774684      2.6419          
+       353   -247.4139093540   0.386E-02    1.6942932740    0.0958375382      3.6421          
+       482   -247.4142674193   0.324E-02    1.7088861072    0.0955818225      4.6615          
+       625   -247.4147360539   0.279E-02    1.7120390953    0.0956619805      5.6632          
+       628   -247.4137723050    0.00        1.6968234124    0.0958091998      5.7130          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.261715 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     207.225483  s ] [ CPU  TIME:    3206.164781  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.261715 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     207.225775  s ] [ CPU  TIME:    3206.165031  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.4645322461750859    
+ 
+Summary at N_det =          640
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.02386503
+# PT2            -0.38990728     0.00000000
+# rPT2           -0.35581676     0.00000000
+#
+# E+PT2        -247.41377230     0.00000000
+# E+rPT2       -247.37968179     0.00000000
+# ============ =============================
+ 
+ N_det             =          640
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.332663193509388E-002
+ E               =   -247.023865027959     
+ Variance        =    1.69682341239086     
+ PT norm         =   0.309530612066970     
+ PT2             =  -0.389907277030425     
+ rPT2            =  -0.355816758153935     
+ E+PT2            =   -247.413772304989       +/-   0.000000000000000E+000
+ E+rPT2           =   -247.379681786113       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.706540120723     
+ Vee  =    288.226604727203     
+ Vecp =   0.000000000000000E+000
+ T    =    246.934092960830     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3993       -247.48889985
+    -0.4370       -247.48300551
+    -0.4676       -247.48275547
+    -0.4964       -247.48857929
+    -0.5167       -247.49707482
+    -0.5384       -247.50051336
+    -0.5651       -247.50090054
+ =========== ===================
+ 
+* Number of unique alpha determinants                          348
+* Number of unique beta determinants                           348
+.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.261955 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.279844  s ] [ CPU  TIME:    3285.397811  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: state_following ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.261955 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.292253  s ] [ CPU  TIME:    3286.264153  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.261955 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.293389  s ] [ CPU  TIME:    3286.345588  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.261955 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.297034  s ] [ CPU  TIME:    3286.604266  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.261955 GB ] [ VIRT MEM :      36.827057 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.297348  s ] [ CPU  TIME:    3286.627865  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      1280
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.2850163727998734E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.0242702150    0.013455   0.158E-01
+   2   -247.0842644265    0.016670   0.215E-03
+   3   -247.0851038525    0.016940   0.151E-04
+   4   -247.0851527970    0.017036   0.266E-05
+   5   -247.0851557701    0.017026   0.247E-06
+   6   -247.0851562491    0.017036   0.959E-08
+   7   -247.0851562850    0.017034   0.429E-09
+   8   -247.0851562868    0.017033   0.203E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.263012 GB ] [ VIRT MEM :      36.856777 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.369229  s ] [ CPU  TIME:    3291.742986  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.263012 GB ] [ VIRT MEM :      36.856777 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     213.369586  s ] [ CPU  TIME:    3291.769919  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.0851562867512    
+* S^2 of state    1                                 0.1703338360605804E-01
+* Saved determinants                                          1280
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.260063 GB ] [ VIRT MEM :      36.853714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     215.540900  s ] [ CPU  TIME:    3339.147605  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.260063 GB ] [ VIRT MEM :      36.853714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     215.541286  s ] [ CPU  TIME:    3339.175794  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          53
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -247.0851562867512    
+ 
+.. >>>>> [ RES  MEM :      13.260063 GB ] [ VIRT MEM :      36.853714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     218.579592  s ] [ CPU  TIME:    3381.933983  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.260063 GB ] [ VIRT MEM :      36.853714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     218.579922  s ] [ CPU  TIME:    3381.934260  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          53
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             1280
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.2027479410171509E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4211019744   0.515E-03    1.5316878321    0.0794583224      2.7025          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.263485 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     231.597602  s ] [ CPU  TIME:    3654.593133  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.263485 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     231.597909  s ] [ CPU  TIME:    3654.593390  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          53
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5430571735686348    
+ 
+Summary at N_det =         1280
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.08515629
+# PT2            -0.33604144     0.00034967
+# rPT2           -0.31130398     0.00032393
+#
+# E+PT2        -247.42119773     0.00034967
+# E+rPT2       -247.39646027     0.00032393
+# ============ =============================
+ 
+ N_det             =         1280
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.703338360605804E-002
+ E               =   -247.085156286751     
+ Variance        =    1.53288791707816     
+ PT norm         =   0.281893626518133     
+ PT2             =  -0.336041443985052     
+ rPT2            =  -0.311303979377852     
+ E+PT2            =   -247.421197730736       +/-   3.496709710835636E-004
+ E+rPT2           =   -247.396460266129       +/-   3.239301780171892E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.719369235494     
+ Vee  =    288.145711792676     
+ Vecp =   0.000000000000000E+000
+ T    =    246.966523751335     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3558       -247.51380202
+    -0.3993       -247.50258032
+    -0.4370       -247.49510189
+    -0.4676       -247.49214628
+    -0.4964       -247.49392255
+    -0.5167       -247.49859091
+    -0.5384       -247.50066509
+ =========== ===================
+ 
+* Number of unique alpha determinants                          648
+* Number of unique beta determinants                           648
+ 
+.. >>>>> [ RES  MEM :      13.263828 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     236.969024  s ] [ CPU  TIME:    3720.543712  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      2560
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.5433950573205948E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.0852576139    0.017061   0.162E-01
+   2   -247.1465840332    0.020779   0.207E-03
+   3   -247.1473732653    0.021220   0.135E-04
+   4   -247.1474132538    0.021274   0.358E-05
+   5   -247.1474179247    0.021218   0.471E-06
+   6   -247.1474187860    0.021228   0.194E-07
+   7   -247.1474188688    0.021230   0.136E-08
+   8   -247.1474188743    0.021230   0.849E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.267387 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     237.013930  s ] [ CPU  TIME:    3723.722661  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.267387 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     237.014327  s ] [ CPU  TIME:    3723.751125  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.1474188742779    
+* S^2 of state    1                                 0.2122996961277945E-01
+* Saved determinants                                          2560
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.267445 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     238.645260  s ] [ CPU  TIME:    3754.060181  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.267445 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     238.645664  s ] [ CPU  TIME:    3754.088407  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -247.1474188742779    
+ 
+.. >>>>> [ RES  MEM :      13.267445 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     241.316837  s ] [ CPU  TIME:    3790.088587  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.267445 GB ] [ VIRT MEM :      36.869339 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     241.317129  s ] [ CPU  TIME:    3790.088826  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             2560
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.3413818478584289E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4315572259   0.890E-03    1.3780854871    0.0638885439      4.6303          
+         7   -247.4315360917   0.277E-03    1.3754815048    0.0639285801      5.6473          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.283363 GB ] [ VIRT MEM :      36.888889 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     256.470231  s ] [ CPU  TIME:    4269.694068  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.283363 GB ] [ VIRT MEM :      36.888889 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     256.470559  s ] [ CPU  TIME:    4269.694345  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          68
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6179951268519069    
+ 
+Summary at N_det =         2560
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.14741887
+# PT2            -0.28426374     0.00027813
+# rPT2           -0.26717939     0.00026141
+#
+# E+PT2        -247.43168261     0.00027813
+# E+rPT2       -247.41459826     0.00026141
+# ============ =============================
+ 
+ N_det             =         2560
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.122996961277945E-002
+ E               =   -247.147418874278     
+ Variance        =    1.37690585931269     
+ PT norm         =   0.252870283742998     
+ PT2             =  -0.284263738321883     
+ rPT2            =  -0.267179385255389     
+ E+PT2            =   -247.431682612600       +/-   2.781263239417573E-004
+ E+rPT2           =   -247.414598259533       +/-   2.614108316902389E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.730037895009     
+ Vee  =    288.062836059769     
+ Vecp =   0.000000000000000E+000
+ T    =    246.997805556231     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3113       -247.52442585
+    -0.3558       -247.51958706
+    -0.3993       -247.51148838
+    -0.4370       -247.50475275
+    -0.4676       -247.50105609
+    -0.4964       -247.50083999
+    -0.5167       -247.50318288
+ =========== ===================
+ 
+* Number of unique alpha determinants                         1134
+* Number of unique beta determinants                          1133
+ 
+.. >>>>> [ RES  MEM :      13.283848 GB ] [ VIRT MEM :      36.888889 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     261.818822  s ] [ CPU  TIME:    4336.714382  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      5120
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1026475057005882E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.1474403657    0.021225   0.155E-01
+   2   -247.2097453049    0.018593   0.322E-03
+   3   -247.2110438410    0.019358   0.318E-04
+   4   -247.2111151575    0.019333   0.680E-05
+   5   -247.2111230530    0.019423   0.372E-06
+   6   -247.2111239824    0.019423   0.195E-07
+   7   -247.2111240700    0.019417   0.217E-08
+   8   -247.2111240799    0.019414   0.180E-09
+   9   -247.2111240806    0.019414   0.140E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.289505 GB ] [ VIRT MEM :      37.070309 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     261.907359  s ] [ CPU  TIME:    4342.977015  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.289505 GB ] [ VIRT MEM :      37.070309 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     261.907774  s ] [ CPU  TIME:    4343.006721  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.2111240806406    
+* S^2 of state    1                                 0.1941409315843108E-01
+* Saved determinants                                          5120
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.290073 GB ] [ VIRT MEM :      37.070793 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     263.650731  s ] [ CPU  TIME:    4374.850182  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.290073 GB ] [ VIRT MEM :      37.070793 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     263.651130  s ] [ CPU  TIME:    4374.879063  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          83
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -247.2111240806406    
+ 
+.. >>>>> [ RES  MEM :      13.291115 GB ] [ VIRT MEM :      37.070793 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     266.318460  s ] [ CPU  TIME:    4410.923210  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.291115 GB ] [ VIRT MEM :      37.070793 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     266.318773  s ] [ CPU  TIME:    4410.923468  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          83
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             5120
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6186451911926270E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4472128213   0.174E-03    1.2212418174    0.0502657749      8.4004          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.330330 GB ] [ VIRT MEM :      37.098293 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     284.817733  s ] [ CPU  TIME:    5094.862363  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.330330 GB ] [ VIRT MEM :      37.098293 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     284.818033  s ] [ CPU  TIME:    5094.862612  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          83
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6872791653455508    
+ 
+Summary at N_det =         5120
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.21112408
+# PT2            -0.23702131     0.00032070
+# rPT2           -0.22565878     0.00030533
+#
+# E+PT2        -247.44814539     0.00032070
+# E+rPT2       -247.43678286     0.00030533
+# ============ =============================
+ 
+ N_det             =         5120
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.941409315843108E-002
+ E               =   -247.211124080641     
+ Variance        =    1.23080037216105     
+ PT norm         =   0.224394161237860     
+ PT2             =  -0.237021312838892     
+ rPT2            =  -0.225658775288849     
+ E+PT2            =   -247.448145393479       +/-   3.207004480273665E-004
+ E+rPT2           =   -247.436782855929       +/-   3.053264260063879E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.733351443787     
+ Vee  =    287.974838473303     
+ Vecp =   0.000000000000000E+000
+ T    =    247.025411485111     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2672       -247.55735307
+    -0.3113       -247.54197923
+    -0.3558       -247.53312059
+    -0.3993       -247.52443588
+    -0.4370       -247.51734127
+    -0.4676       -247.51284201
+    -0.4964       -247.51115565
+ =========== ===================
+ 
+* Number of unique alpha determinants                         2055
+* Number of unique beta determinants                          2054
+ 
+.. >>>>> [ RES  MEM :      13.333485 GB ] [ VIRT MEM :      37.098293 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     290.194428  s ] [ CPU  TIME:    5164.116872  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     10240
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1977568864822388E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.2111287144    0.019416   0.153E-01
+   2   -247.2721618705    0.014844   0.359E-03
+   3   -247.2736550174    0.015592   0.237E-04
+   4   -247.2737551349    0.015786   0.241E-05
+   5   -247.2737650512    0.015891   0.218E-06
+   6   -247.2737659205    0.015913   0.169E-07
+   7   -247.2737659924    0.015916   0.156E-08
+   8   -247.2737659992    0.015915   0.146E-09
+   9   -247.2737659999    0.015914   0.149E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.349277 GB ] [ VIRT MEM :      37.328926 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     290.397319  s ] [ CPU  TIME:    5178.670728  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.344826 GB ] [ VIRT MEM :      37.322037 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     290.398331  s ] [ CPU  TIME:    5178.743837  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.2737659998685    
+* S^2 of state    1                                 0.1591422183436729E-01
+* Saved determinants                                         10240
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.340714 GB ] [ VIRT MEM :      37.317924 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     292.230036  s ] [ CPU  TIME:    5215.599311  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.340714 GB ] [ VIRT MEM :      37.317924 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     292.230449  s ] [ CPU  TIME:    5215.629642  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+* PT2 Energy denominator                            -247.2737659998685    
+ 
+.. >>>>> [ RES  MEM :      13.340698 GB ] [ VIRT MEM :      37.317924 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     294.892195  s ] [ CPU  TIME:    5252.215467  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.340698 GB ] [ VIRT MEM :      37.317924 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     294.892504  s ] [ CPU  TIME:    5252.215725  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+* Number of tasks                                            10576
+* Number of fragmented tasks                                   336
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1173535466194153    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4660660838   0.152E-02    1.0939842161    0.0374599763      8.6878          
+         6   -247.4663475382   0.719E-03    1.0969988527    0.0374841037      9.8204          
+         8   -247.4664487551   0.469E-03    1.0984373288    0.0374865541     11.7350          
+         9   -247.4662064520   0.501E-03    1.0965696859    0.0374527407     12.7955          
+        12   -247.4662104022   0.409E-03    1.0965465563    0.0374543308     14.6767          
+        14   -247.4663423371   0.401E-03    1.0975054226    0.0374725292     16.0666          
+        18   -247.4663917075   0.420E-03    1.0973846690    0.0374877357     17.6786          
+        20   -247.4663376395   0.381E-03    1.0971702955    0.0374772571     19.2141          
+        24   -247.4662226343   0.357E-03    1.0964849204    0.0374587845     21.1074          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.479927 GB ] [ VIRT MEM :      37.447212 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     324.767513  s ] [ CPU  TIME:    6793.559218  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.479927 GB ] [ VIRT MEM :      37.447212 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     324.767838  s ] [ CPU  TIME:    6793.559492  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                          99
+* pt2_n_tasks_max                                                2
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.7506914738796946    
+ 
+Summary at N_det =        10240
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.27376600
+# PT2            -0.19245663     0.00035682
+# rPT2           -0.18550774     0.00034394
+#
+# E+PT2        -247.46622263     0.00035682
+# E+rPT2       -247.45927374     0.00034394
+# ============ =============================
+ 
+ N_det             =        10240
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.591422183436729E-002
+ E               =   -247.273765999868     
+ Variance        =    1.09648492038905     
+ PT norm         =   0.193542720183389     
+ PT2             =  -0.192456634439618     
+ rPT2            =  -0.185507739978024     
+ E+PT2            =   -247.466222634308       +/-   3.568243613983714E-004
+ E+rPT2           =   -247.459273739846       +/-   3.439407586277896E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.817910372597     
+ Vee  =    287.948843173831     
+ Vecp =   0.000000000000000E+000
+ T    =    247.073323794165     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2257       -247.56318720
+    -0.2672       -247.56055671
+    -0.3113       -247.55099084
+    -0.3558       -247.54305093
+    -0.3993       -247.53512545
+    -0.4370       -247.52838749
+    -0.4676       -247.52371520
+ =========== ===================
+ 
+* Number of unique alpha determinants                         3970
+* Number of unique beta determinants                          3970
+ 
+.. >>>>> [ RES  MEM :      13.480038 GB ] [ VIRT MEM :      37.443306 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     330.163338  s ] [ CPU  TIME:    6867.432459  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     20480
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.3901321813464165E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.2737747033    0.015920   0.120E-01
+   2   -247.3247042937    0.009744   0.365E-03
+   3   -247.3260107778    0.009925   0.627E-04
+   4   -247.3261239207    0.009892   0.124E-04
+   5   -247.3261460936    0.009956   0.123E-05
+   6   -247.3261507901    0.010008   0.135E-06
+   7   -247.3261514044    0.010035   0.138E-07
+   8   -247.3261514661    0.010043   0.125E-08
+   9   -247.3261514716    0.010045   0.118E-09
+  10   -247.3261514721    0.010046   0.132E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.507195 GB ] [ VIRT MEM :      37.738445 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     330.745519  s ] [ CPU  TIME:    6909.230053  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.497196 GB ] [ VIRT MEM :      37.724575 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     330.747220  s ] [ CPU  TIME:    6909.352439  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.3261514720882    
+* S^2 of state    1                                 0.1004579105222923E-01
+* Saved determinants                                         20480
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.494347 GB ] [ VIRT MEM :      37.719204 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     332.902600  s ] [ CPU  TIME:    6952.497869  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.494347 GB ] [ VIRT MEM :      37.719204 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     332.903053  s ] [ CPU  TIME:    6952.530513  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* PT2 Energy denominator                            -247.3261514720882    
+ 
+.. >>>>> [ RES  MEM :      13.494530 GB ] [ VIRT MEM :      37.716526 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     335.564902  s ] [ CPU  TIME:    6989.158048  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.494530 GB ] [ VIRT MEM :      37.716526 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     335.565239  s ] [ CPU  TIME:    6989.158331  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* Number of tasks                                            21208
+* Number of fragmented tasks                                   364
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.2282939016819000    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4813948524   0.914E-03    0.9689046585    0.0274122909     11.5941          
+         6   -247.4818353315   0.605E-03    0.9730942386    0.0274517984     13.6929          
+         7   -247.4822194377   0.726E-03    0.9757429047    0.0275079978     15.0709          
+         8   -247.4822363520   0.703E-03    0.9759124132    0.0275089943     16.2296          
+         9   -247.4822386608   0.617E-03    0.9765924291    0.0275002729     17.4765          
+        12   -247.4824831060   0.586E-03    0.9789007500    0.0275293293     19.4676          
+        14   -247.4823042543   0.489E-03    0.9778046720    0.0275002290     21.1317          
+        17   -247.4822828662   0.402E-03    0.9781743280    0.0274881885     22.5497          
+        18   -247.4822709527   0.356E-03    0.9782028910    0.0274844539     23.7105          
+        19   -247.4822666926   0.337E-03    0.9779715910    0.0274869557     24.9886          
+        20   -247.4823258146   0.325E-03    0.9783554549    0.0274959514     26.2045          
+        23   -247.4822304798   0.292E-03    0.9775474359    0.0274840619     27.9045          
+        24   -247.4823357694   0.325E-03    0.9783298294    0.0274985002     29.1717          
+        27   -247.4822418780   0.303E-03    0.9775553286    0.0274858215     31.5333          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.750225 GB ] [ VIRT MEM :      37.943424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     376.580693  s ] [ CPU  TIME:    9327.008160  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.750225 GB ] [ VIRT MEM :      37.943424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     376.581030  s ] [ CPU  TIME:    9327.008448  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8009203724299421    
+ 
+Summary at N_det =        20480
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.32615147
+# PT2            -0.15603713     0.00029657
+# rPT2           -0.15186408     0.00028864
+#
+# E+PT2        -247.48218860     0.00029657
+# E+rPT2       -247.47801555     0.00028864
+# ============ =============================
+ 
+ N_det             =        20480
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.004579105222923E-002
+ E               =   -247.326151472088     
+ Variance        =   0.977121893019811     
+ PT norm         =   0.165767366266336     
+ PT2             =  -0.156037126261965     
+ rPT2            =  -0.151864080570203     
+ E+PT2            =   -247.482188598350       +/-   2.965679097562683E-004
+ E+rPT2           =   -247.478015552658       +/-   2.886365188894215E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.867010131291     
+ Vee  =    287.912616350853     
+ Vecp =   0.000000000000000E+000
+ T    =    247.106264903618     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1855       -247.56261420
+    -0.2257       -247.56289670
+    -0.2672       -247.56149046
+    -0.3113       -247.55518971
+    -0.3558       -247.54888769
+    -0.3993       -247.54222294
+    -0.4370       -247.53628333
+ =========== ===================
+ 
+* Number of unique alpha determinants                         7693
+* Number of unique beta determinants                          7693
+ 
+.. >>>>> [ RES  MEM :      13.752277 GB ] [ VIRT MEM :      37.939518 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     382.259750  s ] [ CPU  TIME:    9419.192240  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     40960
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.7717218250036240E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.3261517551    0.010045   0.814E-02
+   2   -247.3625667728    0.006454   0.285E-03
+   3   -247.3634830942    0.006466   0.583E-04
+   4   -247.3635728874    0.006377   0.807E-05
+   5   -247.3635915965    0.006326   0.667E-06
+   6   -247.3635947453    0.006297   0.967E-07
+   7   -247.3635952191    0.006287   0.154E-07
+   8   -247.3635952952    0.006284   0.223E-08
+   9   -247.3635953060    0.006284   0.302E-09
+  10   -247.3635953074    0.006284   0.394E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.795368 GB ] [ VIRT MEM :      37.984383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     383.942865  s ] [ CPU  TIME:    9540.075272  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.775337 GB ] [ VIRT MEM :      37.956543 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     383.945907  s ] [ CPU  TIME:    9540.294178  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.3635953073737    
+* S^2 of state    1                                 0.6284173337670062E-02
+* Saved determinants                                         40960
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.763344 GB ] [ VIRT MEM :      37.941807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     387.048708  s ] [ CPU  TIME:    9593.077849  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      13.763344 GB ] [ VIRT MEM :      37.941807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     387.049191  s ] [ CPU  TIME:    9593.112992  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+* PT2 Energy denominator                            -247.3635953073737    
+ 
+.. >>>>> [ RES  MEM :      13.764164 GB ] [ VIRT MEM :      37.941807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     389.721534  s ] [ CPU  TIME:    9630.029744  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      13.764164 GB ] [ VIRT MEM :      37.941807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     389.721934  s ] [ CPU  TIME:    9630.030088  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+* Number of tasks                                            48292
+* Number of fragmented tasks                                  6114
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.4501745522022247    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.4962128904   0.196E-02    0.8983026092    0.0212551669     15.1277          
+         5   -247.4962319591   0.103E-02    0.9027723699    0.0211892207     17.1188          
+         6   -247.4962346906   0.758E-03    0.9015463888    0.0212110457     19.3558          
+         7   -247.4958220829   0.675E-03    0.8980438199    0.0211645132     20.8510          
+         9   -247.4956608257   0.669E-03    0.8961286373    0.0211556692     24.0527          
+        11   -247.4951632116   0.650E-03    0.8907648579    0.0211174072     25.3328          
+        12   -247.4950837958   0.654E-03    0.8895195468    0.0211174182     27.8531          
+        14   -247.4953055908   0.617E-03    0.8907743771    0.0211531731     30.1788          
+        17   -247.4951423345   0.584E-03    0.8890851321    0.0211402319     31.8298          
+        18   -247.4951709471   0.551E-03    0.8895351402    0.0211396063     33.7207          
+        19   -247.4952757137   0.531E-03    0.8909295586    0.0211442386     35.1606          
+        20   -247.4953586437   0.569E-03    0.8919580133    0.0211479315     36.5622          
+        22   -247.4953052207   0.519E-03    0.8915003982    0.0211400520     37.8891          
+        24   -247.4954441521   0.477E-03    0.8925042589    0.0211613750     39.7667          
+        26   -247.4955536714   0.412E-03    0.8932607606    0.0211764564     40.9330          
+        27   -247.4954920571   0.401E-03    0.8926961671    0.0211698648     43.1463          
+        29   -247.4954310036   0.375E-03    0.8921931467    0.0211632916     46.0119          
+        30   -247.4954826608   0.366E-03    0.8928123245    0.0211661244     48.0546          
+        32   -247.4954926537   0.326E-03    0.8928544922    0.0211681143     49.2867          
+        34   -247.4955147547   0.297E-03    0.8930549797    0.0211705546     52.7418          
+        38   -247.4954946751   0.267E-03    0.8928872878    0.0211681774     54.6699          
+        40   -247.4954043840   0.237E-03    0.8917772310    0.0211637778     55.7697          
+        41   -247.4953996890   0.231E-03    0.8916698792    0.0211639888     57.9639          
+        42   -247.4953956068   0.213E-03    0.8916126957    0.0211635960     59.1965          
+        43   -247.4953669699   0.210E-03    0.8915355478    0.0211574502     60.3967          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.061119 GB ] [ VIRT MEM :      38.180424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     458.796492  s ] [ CPU  TIME:   13976.206421  s ] <<<<< ..
+ 
+* Number of generators                                       40960
+ 
+.. >>>>> [ RES  MEM :      14.061119 GB ] [ VIRT MEM :      38.180424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     458.796891  s ] [ CPU  TIME:   13976.206767  s ] <<<<< ..
+ 
+* Number of selectors                                        40960
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8340200273350019    
+ 
+Summary at N_det =        40960
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.36359531
+# PT2            -0.13177166     0.00020979
+# rPT2           -0.12904147     0.00020544
+#
+# E+PT2        -247.49536697     0.00020979
+# E+rPT2       -247.49263678     0.00020544
+# ============ =============================
+ 
+ N_det             =        40960
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   6.284173337670062E-003
+ E               =   -247.363595307374     
+ Variance        =   0.891535547770295     
+ PT norm         =   0.145456007826781     
+ PT2             =  -0.131771662542176     
+ rPT2            =  -0.129041473981023     
+ E+PT2            =   -247.495366969916       +/-   2.097877103203023E-004
+ E+rPT2           =   -247.492636781355       +/-   2.054411004655187E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.851481419208     
+ Vee  =    287.851480763171     
+ Vecp =   0.000000000000000E+000
+ T    =    247.114427943932     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1519       -247.57530678
+    -0.1855       -247.56810703
+    -0.2257       -247.56600688
+    -0.2672       -247.56409642
+    -0.3113       -247.55894972
+    -0.3558       -247.55354708
+    -0.3993       -247.54774097
+ =========== ===================
+ 
+* Number of unique alpha determinants                        14948
+* Number of unique beta determinants                         14955
+ 
+.. >>>>> [ RES  MEM :      14.064735 GB ] [ VIRT MEM :      38.180424 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     464.612501  s ] [ CPU  TIME:   14079.339458  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     81920
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1529465466737747    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.3635968773    0.006285   0.542E-02
+   2   -247.3896087117    0.004031   0.256E-03
+   3   -247.3903230092    0.004071   0.547E-04
+   4   -247.3904015182    0.004033   0.483E-05
+   5   -247.3904148885    0.003994   0.400E-06
+   6   -247.3904168851    0.003972   0.722E-07
+   7   -247.3904172551    0.003963   0.139E-07
+   8   -247.3904173243    0.003960   0.223E-08
+   9   -247.3904173350    0.003959   0.344E-09
+  10   -247.3904173366    0.003959   0.512E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      14.145748 GB ] [ VIRT MEM :      38.279152 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     469.631169  s ] [ CPU  TIME:   14439.771076  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      14.105644 GB ] [ VIRT MEM :      38.223480 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     469.636783  s ] [ CPU  TIME:   14440.174786  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.3904173365907    
+* S^2 of state    1                                 0.3958797482665903E-02
+* Saved determinants                                         81920
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.075977 GB ] [ VIRT MEM :      38.188282 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     472.354667  s ] [ CPU  TIME:   14508.356221  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.075977 GB ] [ VIRT MEM :      38.188282 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     472.355264  s ] [ CPU  TIME:   14508.400603  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+* PT2 Energy denominator                            -247.3904173365907    
+ 
+.. >>>>> [ RES  MEM :      14.085346 GB ] [ VIRT MEM :      38.198071 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     475.041450  s ] [ CPU  TIME:   14546.275051  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.085346 GB ] [ VIRT MEM :      38.198071 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     475.041947  s ] [ CPU  TIME:   14546.275496  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+* Number of tasks                                            99840
+* Number of fragmented tasks                                  7625
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.8939358532428742    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.5061911667   0.144E-02    0.8339960365    0.0171231166     20.9953          
+         4   -247.5068990417   0.124E-02    0.8409190863    0.0171934914     24.3714          
+         5   -247.5055222572   0.158E-02    0.8286492789    0.0170383251     27.1012          
+         6   -247.5061203274   0.131E-02    0.8333549604    0.0171189326     30.0209          
+         7   -247.5061374072   0.119E-02    0.8328312779    0.0171302254     33.1718          
+         8   -247.5060087051   0.103E-02    0.8312824139    0.0171238379     35.8841          
+         9   -247.5063323867   0.106E-02    0.8350449671    0.0171481159     38.4053          
+        11   -247.5062565166   0.905E-03    0.8342989609    0.0171399977     41.1416          
+        12   -247.5064286002   0.842E-03    0.8351298330    0.0171731083     43.0623          
+        13   -247.5062296689   0.819E-03    0.8328033925    0.0171593116     44.2127          
+        14   -247.5061103297   0.767E-03    0.8313286276    0.0171521065     47.8369          
+        15   -247.5061749913   0.716E-03    0.8322731113    0.0171538131     48.9325          
+        17   -247.5062707413   0.653E-03    0.8328652694    0.0171691475     52.0203          
+        19   -247.5058220613   0.715E-03    0.8299720024    0.0170994727     55.4623          
+        20   -247.5057286825   0.684E-03    0.8290373894    0.0170908077     57.2652          
+        23   -247.5054267212   0.644E-03    0.8276104853    0.0170348347     60.4293          
+        25   -247.5054159967   0.589E-03    0.8277949669    0.0170285588     62.8243          
+        26   -247.5053491428   0.570E-03    0.8271979214    0.0170218065     63.8673          
+        27   -247.5054144245   0.552E-03    0.8275878744    0.0170321158     67.0022          
+        29   -247.5055871216   0.464E-03    0.8292890225    0.0170493733     70.3607          
+        30   -247.5057062087   0.464E-03    0.8304982386    0.0170616347     72.2694          
+        31   -247.5056201075   0.457E-03    0.8296406675    0.0170532101     73.8897          
+        33   -247.5055993874   0.456E-03    0.8294496721    0.0170504816     76.7343          
+        34   -247.5055400790   0.446E-03    0.8289387669    0.0170434195     79.5444          
+        36   -247.5056649846   0.400E-03    0.8296341563    0.0170640755     81.4553          
+        38   -247.5057263496   0.383E-03    0.8297249358    0.0170786102     82.8974          
+        39   -247.5056565280   0.370E-03    0.8291086476    0.0170709168     84.8007          
+        41   -247.5057082222   0.369E-03    0.8295671867    0.0170768051     87.4985          
+        42   -247.5056944070   0.338E-03    0.8294339012    0.0170749150     90.0671          
+        43   -247.5057411798   0.333E-03    0.8297985534    0.0170811576     92.3103          
+        46   -247.5057006438   0.278E-03    0.8290882968    0.0170824871     93.7409          
+        47   -247.5056491335   0.277E-03    0.8286835440    0.0170754286     94.9420          
+        48   -247.5056895831   0.274E-03    0.8290869354    0.0170791108     97.8592          
+        50   -247.5056935954   0.273E-03    0.8292396668    0.0170769245     99.5119          
+        51   -247.5056845621   0.268E-03    0.8291564691    0.0170757096    102.0023          
+        54   -247.5057426200   0.251E-03    0.8297167072    0.0170817248    105.4233          
+        58   -247.5058928307   0.235E-03    0.8312175340    0.0170962496    107.2673          
+        62   -247.5058208372   0.206E-03    0.8306705010    0.0170863121    109.0383          
+        63   -247.5058361102   0.203E-03    0.8307994115    0.0170881286    110.4852          
+        65   -247.5058426584   0.197E-03    0.8308257866    0.0170889280    111.9420          
+        67   -247.5058548746   0.193E-03    0.8307534131    0.0170931346    113.0420          
+        69   -247.5058948894   0.187E-03    0.8310071949    0.0170990099    114.6577          
+        73   -247.5058903706   0.182E-03    0.8310089268    0.0170976579    117.5316          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.925941 GB ] [ VIRT MEM :      38.936913 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     601.536949  s ] [ CPU  TIME:   22999.572382  s ] <<<<< ..
+ 
+* Number of generators                                       81920
+ 
+.. >>>>> [ RES  MEM :      14.925941 GB ] [ VIRT MEM :      38.936913 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     601.537430  s ] [ CPU  TIME:   22999.572806  s ] <<<<< ..
+ 
+* Number of selectors                                        81920
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                9
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8560636292039216    
+ 
+Summary at N_det =        81920
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.39041734
+# PT2            -0.11547303     0.00018205
+# rPT2           -0.11353190     0.00017899
+#
+# E+PT2        -247.50589037     0.00018205
+# E+rPT2       -247.50394924     0.00017899
+# ============ =============================
+ 
+ N_det             =        81920
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   3.958797482665903E-003
+ E               =   -247.390417336591     
+ Variance        =   0.831008926760812     
+ PT norm         =   0.130758012695796     
+ PT2             =  -0.115473034031480     
+ rPT2            =  -0.113531904371598     
+ E+PT2            =   -247.505890370622       +/-   1.820546835003276E-004
+ E+rPT2           =   -247.503949240962       +/-   1.789943001924240E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.843427797466     
+ Vee  =    287.799576147489     
+ Vecp =   0.000000000000000E+000
+ T    =    247.131456908654     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1290       -247.58675780
+    -0.1519       -247.58013307
+    -0.1855       -247.57286125
+    -0.2257       -247.56957121
+    -0.2672       -247.56715073
+    -0.3113       -247.56248062
+    -0.3558       -247.55757874
+ =========== ===================
+ 
+* Number of unique beta determinants                         28897
+* Number of unique alpha determinants                        28917
+ 
+.. >>>>> [ RES  MEM :      14.942226 GB ] [ VIRT MEM :      38.939880 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     614.594701  s ] [ CPU  TIME:   23197.806656  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    163840
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.3028350397944450    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.3904174688    0.003959   0.346E-02
+   2   -247.4083965855    0.002726   0.194E-03
+   3   -247.4089307978    0.002792   0.453E-04
+   4   -247.4089985708    0.002791   0.405E-05
+   5   -247.4090103486    0.002774   0.308E-06
+   6   -247.4090117935    0.002769   0.437E-07
+   7   -247.4090120035    0.002767   0.830E-08
+   8   -247.4090120452    0.002766   0.171E-08
+   9   -247.4090120539    0.002765   0.362E-09
+  10   -247.4090120558    0.002765   0.682E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      15.132584 GB ] [ VIRT MEM :      39.163548 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     697.214721  s ] [ CPU  TIME:   24482.225041  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      15.052147 GB ] [ VIRT MEM :      39.052700 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     697.226218  s ] [ CPU  TIME:   24483.051173  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.4090120557786    
+* S^2 of state    1                                 0.2765129910089229E-02
+* Saved determinants                                        163840
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      14.982086 GB ] [ VIRT MEM :      38.978966 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     701.075936  s ] [ CPU  TIME:   24572.109019  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      14.982086 GB ] [ VIRT MEM :      38.978966 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     701.076731  s ] [ CPU  TIME:   24572.166264  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+* PT2 Energy denominator                            -247.4090120557786    
+ 
+.. >>>>> [ RES  MEM :      15.005245 GB ] [ VIRT MEM :      38.998993 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     703.798983  s ] [ CPU  TIME:   24611.875697  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      15.005245 GB ] [ VIRT MEM :      38.998993 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     703.799660  s ] [ CPU  TIME:   24611.876315  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+* Number of tasks                                           196682
+* Number of fragmented tasks                                  8903
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        1.781458374075592    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.5119930780   0.143E-02    0.7676662232    0.0144606417     42.1183          
+         5   -247.5118179354   0.118E-02    0.7672843913    0.0144221891     46.9125          
+         6   -247.5119252141   0.114E-02    0.7680488969    0.0144370923     51.6007          
+         7   -247.5117791095   0.911E-03    0.7671837752    0.0144140065     55.2551          
+         8   -247.5120890247   0.847E-03    0.7704723799    0.0144402954     59.8297          
+         9   -247.5120690168   0.646E-03    0.7711158491    0.0144257018     64.3527          
+        11   -247.5116411027   0.628E-03    0.7671027363    0.0143802815     70.6874          
+        12   -247.5116243948   0.572E-03    0.7669709904    0.0143768784     73.3731          
+        14   -247.5115183373   0.500E-03    0.7661244236    0.0143631195     74.9427          
+        15   -247.5118437650   0.571E-03    0.7691130290    0.0143992357     83.2859          
+        17   -247.5119337789   0.487E-03    0.7699772819    0.0144089926     85.0707          
+        18   -247.5118946267   0.461E-03    0.7694557012    0.0144072404     89.6827          
+        19   -247.5120970258   0.404E-03    0.7716104125    0.0144249194     94.5427          
+        20   -247.5123097234   0.439E-03    0.7740479760    0.0144417548     95.9557          
+        22   -247.5123146944   0.428E-03    0.7740390048    0.0144428271    100.0677          
+        24   -247.5123752710   0.394E-03    0.7745272858    0.0144501412    102.8373          
+        26   -247.5123644703   0.370E-03    0.7744233044    0.0144469108    104.8789          
+        27   -247.5125238610   0.391E-03    0.7756148101    0.0144675075    110.8277          
+        28   -247.5126970534   0.415E-03    0.7767559810    0.0144934247    114.4708          
+        29   -247.5127728013   0.407E-03    0.7773622050    0.0145029148    119.7289          
+        30   -247.5128012307   0.378E-03    0.7774574937    0.0145091517    125.1267          
+        34   -247.5128881210   0.347E-03    0.7777006986    0.0145275799    128.4837          
+        36   -247.5127413666   0.340E-03    0.7765215607    0.0145086229    132.7019          
+        37   -247.5128427484   0.346E-03    0.7776051243    0.0145180426    133.9579          
+        39   -247.5130912648   0.332E-03    0.7796756095    0.0145486730    135.1820          
+        40   -247.5131328984   0.326E-03    0.7799616902    0.0145547179    141.2749          
+        41   -247.5130924531   0.313E-03    0.7796470848    0.0145495013    146.8388          
+        43   -247.5130447442   0.315E-03    0.7794996273    0.0145402860    148.7397          
+        44   -247.5130414304   0.308E-03    0.7794978428    0.0145398594    151.8518          
+        45   -247.5130044413   0.303E-03    0.7792362501    0.0145340778    153.9094          
+        47   -247.5128764411   0.294E-03    0.7780746704    0.0145197459    158.5757          
+        49   -247.5128745257   0.290E-03    0.7781786817    0.0145176042    160.9768          
+        50   -247.5129010966   0.285E-03    0.7785700438    0.0145180942    162.6837          
+        52   -247.5129058436   0.268E-03    0.7783155473    0.0145233173    163.8207          
+        54   -247.5128986818   0.263E-03    0.7781434656    0.0145249222    170.4109          
+        58   -247.5128907093   0.243E-03    0.7779937676    0.0145244433    173.7767          
+        60   -247.5129629886   0.244E-03    0.7784938168    0.0145352343    175.3187          
+        62   -247.5129803576   0.230E-03    0.7787313966    0.0145355556    177.5968          
+        67   -247.5129675560   0.224E-03    0.7782926775    0.0145398270    181.0108          
+        69   -247.5129905510   0.218E-03    0.7786918122    0.0145393789    183.7487          
+        71   -247.5130819989   0.209E-03    0.7793794195    0.0145518387    188.6439          
+        73   -247.5131107532   0.206E-03    0.7795438522    0.0145562761    191.3157          
+        75   -247.5131461985   0.212E-03    0.7800668159    0.0145574180    194.8850          
+        76   -247.5131355024   0.198E-03    0.7798379209    0.0145582025    196.3530          
+        80   -247.5131299857   0.189E-03    0.7797110828    0.0145588571    200.2447          
+        82   -247.5131264618   0.185E-03    0.7797661858    0.0145569177    201.8688          
+        84   -247.5131341468   0.184E-03    0.7797750899    0.0145582781    204.6784          
+        85   -247.5131405278   0.182E-03    0.7798661728    0.0145586461    205.9365          
+        87   -247.5131771942   0.180E-03    0.7800979915    0.0145644335    210.1141          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.716667 GB ] [ VIRT MEM :      39.433807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     924.079580  s ] [ CPU  TIME:   39770.251851  s ] <<<<< ..
+ 
+* Number of generators                                      163837
+ 
+.. >>>>> [ RES  MEM :      15.716667 GB ] [ VIRT MEM :      39.433807 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     924.080256  s ] [ CPU  TIME:   39770.252469  s ] <<<<< ..
+ 
+* Number of selectors                                       163837
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               17
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8710564000452694    
+ 
+Summary at N_det =       163840
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.40901206
+# PT2            -0.10420442     0.00018184
+# rPT2           -0.10270816     0.00017923
+#
+# E+PT2        -247.51321648     0.00018184
+# E+rPT2       -247.51172021     0.00017923
+# ============ =============================
+ 
+ N_det             =       163840
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.765129910089229E-003
+ E               =   -247.409012055779     
+ Variance        =   0.780520198258036     
+ PT norm         =   0.120698514707174     
+ PT2             =  -0.104204421247571     
+ rPT2            =  -0.102708155339342     
+ E+PT2            =   -247.513216477026       +/-   1.818412945443429E-004
+ E+rPT2           =   -247.511720211118       +/-   1.792302447781479E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.839120967402     
+ Vee  =    287.763180035132     
+ Vecp =   0.000000000000000E+000
+ T    =    247.144951471759     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1135       -247.58546010
+    -0.1290       -247.58621321
+    -0.1519       -247.58190240
+    -0.1855       -247.57561026
+    -0.2257       -247.57207403
+    -0.2672       -247.56948418
+    -0.3113       -247.56517390
+ =========== ===================
+ 
+* Number of unique beta determinants                         55327
+* Number of unique alpha determinants                        55220
+ 
+.. >>>>> [ RES  MEM :      15.723621 GB ] [ VIRT MEM :      39.413292 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     940.697048  s ] [ CPU  TIME:   40214.966265  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    327680
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.5981394350528717    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.4090120676    0.002765   0.209E-02
+   2   -247.4207909651    0.002145   0.138E-03
+   3   -247.4211774702    0.002195   0.331E-04
+   4   -247.4212315494    0.002196   0.360E-05
+   5   -247.4212422495    0.002181   0.294E-06
+   6   -247.4212436206    0.002178   0.388E-07
+   7   -247.4212438012    0.002178   0.638E-08
+   8   -247.4212438324    0.002178   0.125E-08
+   9   -247.4212438388    0.002177   0.282E-09
+  10   -247.4212438403    0.002177   0.656E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      15.946690 GB ] [ VIRT MEM :      39.697502 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1054.861198  s ] [ CPU  TIME:   43790.150525  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      15.639107 GB ] [ VIRT MEM :      39.329815 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1054.935557  s ] [ CPU  TIME:   43795.491241  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.4212438403095    
+* S^2 of state    1                                 0.2177092250358630E-02
+* Saved determinants                                        327680
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      15.632278 GB ] [ VIRT MEM :      39.319557 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1060.840639  s ] [ CPU  TIME:   43905.841753  s ] <<<<< ..
+ 
+* Number of generators                                      327658
+ 
+.. >>>>> [ RES  MEM :      15.632278 GB ] [ VIRT MEM :      39.319557 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1060.841805  s ] [ CPU  TIME:   43905.926903  s ] <<<<< ..
+ 
+* Number of selectors                                       327658
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+* PT2 Energy denominator                            -247.4212438403095    
+ 
+.. >>>>> [ RES  MEM :      15.633080 GB ] [ VIRT MEM :      39.312714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1063.625142  s ] [ CPU  TIME:   43949.670858  s ] <<<<< ..
+ 
+* Number of generators                                      327658
+ 
+.. >>>>> [ RES  MEM :      15.633080 GB ] [ VIRT MEM :      39.312714 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1063.626161  s ] [ CPU  TIME:   43949.671816  s ] <<<<< ..
+ 
+* Number of selectors                                       327658
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+* Number of tasks                                           381146
+* Number of fragmented tasks                                  9907
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        3.556503063663840    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.5184308436   0.129E-02    0.7483158105    0.0130610609     79.8354          
+         5   -247.5179342328   0.885E-03    0.7420984921    0.0130327523     91.0304          
+         6   -247.5184231126   0.799E-03    0.7490106065    0.0130506683    104.7294          
+         7   -247.5184523112   0.667E-03    0.7489795953    0.0130600344    106.1604          
+         8   -247.5185415890   0.582E-03    0.7486367504    0.0130847240    111.0634          
+         9   -247.5182047466   0.602E-03    0.7462626087    0.0130296527    124.2105          
+        11   -247.5178777487   0.525E-03    0.7438625290    0.0129840265    127.8914          
+        15   -247.5182755782   0.473E-03    0.7464893391    0.0130511299    144.9161          
+        18   -247.5184045132   0.407E-03    0.7478227845    0.0130640245    151.6464          
+        20   -247.5181549465   0.456E-03    0.7454810867    0.0130353952    164.7292          
+        23   -247.5183032526   0.498E-03    0.7469320160    0.0130496281    171.5670          
+        24   -247.5184756724   0.507E-03    0.7487937434    0.0130647717    179.5575          
+        27   -247.5186412091   0.466E-03    0.7496653310    0.0130931382    192.9854          
+        28   -247.5185792801   0.453E-03    0.7495767071    0.0130788168    197.5244          
+        29   -247.5185472138   0.438E-03    0.7492067015    0.0130760434    211.5104          
+        33   -247.5184106410   0.407E-03    0.7479686229    0.0130616101    216.3060          
+        34   -247.5183711318   0.378E-03    0.7480412477    0.0130496830    223.1585          
+        35   -247.5184685049   0.380E-03    0.7488939090    0.0130611527    226.4374          
+        37   -247.5185605171   0.389E-03    0.7495652529    0.0130744384    231.2254          
+        39   -247.5186382908   0.373E-03    0.7501820278    0.0130840629    235.2164          
+        41   -247.5186041802   0.345E-03    0.7495584477    0.0130854100    246.2724          
+        42   -247.5185311429   0.345E-03    0.7488254635    0.0130778756    255.5794          
+        43   -247.5185344438   0.337E-03    0.7486306280    0.0130815014    256.7064          
+        47   -247.5184444852   0.268E-03    0.7477181510    0.0130711521    259.6784          
+        50   -247.5183743554   0.224E-03    0.7467470572    0.0130706641    264.5195          
+        52   -247.5184184289   0.231E-03    0.7474619447    0.0130699701    283.0184          
+        56   -247.5182761675   0.244E-03    0.7463946525    0.0130495768    286.6904          
+        58   -247.5183408807   0.248E-03    0.7471060620    0.0130549421    293.2424          
+        61   -247.5182839460   0.229E-03    0.7465503544    0.0130488066    296.2424          
+        63   -247.5183384093   0.241E-03    0.7471470318    0.0130545093    299.9008          
+        65   -247.5184350102   0.241E-03    0.7477393779    0.0130705600    305.0360          
+        70   -247.5184146333   0.234E-03    0.7471732883    0.0130749122    309.6436          
+        71   -247.5183983294   0.232E-03    0.7471164810    0.0130715521    318.6284          
+        73   -247.5184162924   0.227E-03    0.7472523167    0.0130736043    332.2764          
+        77   -247.5182793575   0.216E-03    0.7463585479    0.0130532672    335.2644          
+        78   -247.5183107939   0.216E-03    0.7466180411    0.0130569084    336.7714          
+        82   -247.5183351334   0.209E-03    0.7469787743    0.0130581507    346.9590          
+        85   -247.5183972683   0.206E-03    0.7476095947    0.0130648624    349.7609          
+        86   -247.5183910506   0.204E-03    0.7474795414    0.0130651322    355.2049          
+        87   -247.5183797853   0.202E-03    0.7473629589    0.0130640524    358.4406          
+        92   -247.5183590423   0.185E-03    0.7473265107    0.0130601385    366.4264          
+        93   -247.5183245541   0.186E-03    0.7469847276    0.0130566772    367.6704          
+        96   -247.5183578308   0.175E-03    0.7472337965    0.0130607530    378.6156          
+        98   -247.5183767179   0.173E-03    0.7474455263    0.0130626146    381.1739          
+       103   -247.5184038622   0.168E-03    0.7475652653    0.0130678321    384.3265          
+       105   -247.5184088261   0.164E-03    0.7475520786    0.0130691451    392.5124          
+       107   -247.5184278426   0.162E-03    0.7477855026    0.0130707812    394.2898          
+       110   -247.5184034297   0.160E-03    0.7475416291    0.0130681716    396.9674          
+       114   -247.5183834455   0.157E-03    0.7473234367    0.0130663519    400.1656          
+       115   -247.5183076475   0.157E-03    0.7468329600    0.0130539451    413.3164          
+       120   -247.5182925753   0.153E-03    0.7465890827    0.0130536072    417.7413          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      16.264404 GB ] [ VIRT MEM :      39.561279 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1492.035707  s ] [ CPU  TIME:   74009.401232  s ] <<<<< ..
+ 
+* Number of generators                                      327658
+ 
+.. >>>>> [ RES  MEM :      16.264404 GB ] [ VIRT MEM :      39.561279 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1492.036743  s ] [ CPU  TIME:   74009.402206  s ] <<<<< ..
+ 
+* Number of selectors                                       327658
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               33
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8805079109811853    
+ 
+Summary at N_det =       327680
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -247.42124384
+# PT2            -0.09706897     0.00015147
+# rPT2           -0.09581797     0.00014952
+#
+# E+PT2        -247.51831281     0.00015147
+# E+rPT2       -247.51706181     0.00014952
+# ============ =============================
+ 
+ N_det             =       327680
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   2.177092250358630E-003
+ E               =   -247.421243840309     
+ Variance        =   0.746780423315592     
+ PT norm         =   0.114262680924577     
+ PT2             =  -9.706896579337441E-002
+ rPT2            =  -9.581797018322800E-002
+ E+PT2            =   -247.518312806103       +/-   1.514687986690535E-004
+ E+rPT2           =   -247.517061810493       +/-   1.495167143889707E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    206.521977404732     
+ Ven  =   -988.820337043290     
+ Vee  =    287.727356939825     
+ Vecp =   0.000000000000000E+000
+ T    =    247.149758858424     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1027       -247.59134446
+    -0.1135       -247.58770345
+    -0.1290       -247.58709813
+    -0.1519       -247.58334859
+    -0.1855       -247.57761762
+    -0.2257       -247.57401568
+    -0.2672       -247.57135604
+ =========== ===================
+ 
+* Number of unique beta determinants                        107516
+* Number of unique alpha determinants                       106998
+ 
+.. >>>>> [ RES  MEM :      16.341583 GB ] [ VIRT MEM :      39.583332 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1520.835925  s ] [ CPU  TIME:   75288.658501  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                    655360
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                         1.186884153634310    
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -247.4212439029    0.002177   0.111E-02
+   2   -247.4280436104    0.002100   0.748E-04
+   3   -247.4282810193    0.002164   0.181E-04
+   4   -247.4283127952    0.002168   0.247E-05
+   5   -247.4283197851    0.002153   0.201E-06
+   6   -247.4283207706    0.002151   0.275E-07
+   7   -247.4283209068    0.002152   0.479E-08
+   8   -247.4283209307    0.002152   0.998E-09
+   9   -247.4283209356    0.002152   0.227E-09
+  10   -247.4283209368    0.002152   0.523E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      16.940739 GB ] [ VIRT MEM :      40.303062 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1753.790559  s ] [ CPU  TIME:   86834.909838  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      16.325493 GB ] [ VIRT MEM :      39.569164 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1753.863384  s ] [ CPU  TIME:   86840.140639  s ] <<<<< ..
+ 
+* Energy of state    1                              -247.4283209368088    
+* S^2 of state    1                                 0.2151953306340396E-02
+* Saved determinants                                        655360
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      16.299175 GB ] [ VIRT MEM :      39.540337 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1764.855834  s ] [ CPU  TIME:   87005.880851  s ] <<<<< ..
+ 
+* Number of generators                                      655328
+ 
+.. >>>>> [ RES  MEM :      16.299175 GB ] [ VIRT MEM :      39.540337 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1764.857745  s ] [ CPU  TIME:   87006.018425  s ] <<<<< ..
+ 
+* Number of selectors                                       655328
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               66
+* PT2 Energy denominator                            -247.4283209368088    
+ 
+.. >>>>> [ RES  MEM :      16.310669 GB ] [ VIRT MEM :      39.536709 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1768.181424  s ] [ CPU  TIME:   87058.753913  s ] <<<<< ..
+ 
+* Number of generators                                      655328
+ 
+.. >>>>> [ RES  MEM :      16.310669 GB ] [ VIRT MEM :      39.536709 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:    1768.183183  s ] [ CPU  TIME:   87058.755609  s ] <<<<< ..
+ 
+* Number of selectors                                       655328
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                               66
+* Number of tasks                                           759167
+* Number of fragmented tasks                                 10625
+* Number of threads for PT2                                     72
+* Memory (Gb)                                        7.106629977226257    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -247.5226777858   0.126E-02    0.7322522199    0.0124920314    143.3103          
diff --git a/pyridine/cc-pvdz/pyridine.mo b/pyridine/cc-pvdz/pyridine.mo
new file mode 100644
index 0000000..36dbbfc
--- /dev/null
+++ b/pyridine/cc-pvdz/pyridine.mo
@@ -0,0 +1,12537 @@
+[
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diff --git a/pyridine/cc-pvdz/slurm-508621.out b/pyridine/cc-pvdz/slurm-508621.out
new file mode 100644
index 0000000..7c40d5d
--- /dev/null
+++ b/pyridine/cc-pvdz/slurm-508621.out
@@ -0,0 +1,10148 @@
++ INPUT=pyridine
++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
+++ QP_ROOT=/NOT/FOUND
+++ case "$(ps -p $$ -ocomm=)" in
++++ ps -p 53467 -ocomm=
++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
+++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
++++ cd /users/p18005/veril/tmpdir/qp2
++++ pwd -P
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
+++ WD=/users/p18005/veril/tmpdir/Ec/pyridine/cc-pvdz
+++ cd /tmpdir/veril/qp2/etc
+++ for SCRIPT in '*.rc'
+++ source 00.qp_root.rc
++++ export QP_ROOT=/tmpdir/veril/qp2
++++ QP_ROOT=/tmpdir/veril/qp2
+++ for SCRIPT in '*.rc'
+++ source autocomplete.rc
+++++ ps -p 53467 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ for SCRIPT in '*.rc'
+++ source configure.rc
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 53467 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ complete -F _configure_Complete configure
+++ for SCRIPT in '*.rc'
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 53467 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for SCRIPT in '*.rc'
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 53467 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for SCRIPT in '*.rc'
+++ source libraries.rc
++++ QP_LIB=
+++ for SCRIPT in '*.rc'
+++ source local.rc
+++ for SCRIPT in '*.rc'
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for SCRIPT in '*.rc'
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ for SCRIPT in '*.rc'
+++ source paths.rc
++++ QP_PYTHON=
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 53467 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source irpf90.rc
+++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 53467 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ninja.rc
+++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++++ NINJA=/tmpdir/veril/qp2/bin/ninja
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ocaml.rc
+++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ eval 'value_1=${PYTHONPATH}'
++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
+++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
+++++ eval 'value_1=${PATH}'
++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
+++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
+++++ eval 'value_1=${LD_LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
+++++ eval 'value_1=${LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
+++++ eval 'value_1=${C_INCLUDE_PATH}'
++++++ value_1=/tmpdir/veril/qp2/include:
+++++ [[ -z /tmpdir/veril/qp2/include: ]]
+++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ for SCRIPT in '*.rc'
+++ source qp.rc
+++++ ps -p 53467 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
++++ source /tmpdir/veril/qp2/etc/ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 53467 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ complete -F _qp_Complete qp
+++ cd /users/p18005/veril/tmpdir/Ec/pyridine/cc-pvdz
+++ [[ -z /tmpdir/veril/qp2 ]]
++ set -e
++ ./localize.sh pyridine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridine
+
+Orbital localization
+
+Method : Boys_er
+Separation type : Sigma/pi
+Max number of iterations : 1000000
+cc : 1e-05
+epsilon : 1.
+charge : 0
+Rotation pre angle : 0.001
+
+Criterion max_angle norm_angle average_angle
+
+Orbital lists:
+Core: [1,2,3,4,5,6,]
+Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
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+Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
+Pi occ: [19,20,21,]
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+Pi vir: [22,23,24,39,41,42,45,47,49,50,53,54,55,56,59,69,70,73,74,81,82,83,86,89,91,94,]
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+
+Number of molecular orbitals : 109
+Number of pi orbitals :  29
+Number of occupied pi orbitals :  3
+Number of virtual pi orbitals :  26
+Number of sigma orbitals :  80
+Number of occupied sigma orbitals :  12
+Number of virtual sigma orbitals :  62
+
+All MOs before the localization Average : 14.920920039; Median : 13.5448744679; Variance : 48.4003187222; Standard deviation : 6.95703375888
+All MOs after the localization Average : 3.78820565693; Median : 2.9426103771; Variance : 6.1583604684; Standard deviation : 2.48160441416
+
+Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
+
+
+
+            -- 1 --   -- 2 --   -- 3 --   -- 4 --
+        1   0.0704169 0.0704169 0.0695361 0.0695361
+        2     4.73959  0.113747 0.0956472 0.0956307
+        3     4.73939   4.73939  0.099482 0.0956472
+        4    0.113747   4.73959 0.0984732 0.0984732
+        5     5.18472   5.17692 0.0999593  0.099482
+        6     5.17692   5.18472 0.0956307 0.0999593
+        7     7.81549   6.22576   1.80845   1.46111
+        8     10.8997   6.35799   2.07525   1.46132
+        9     11.9148    7.4455   2.03334   1.46374
+       10      13.889   7.81549   2.03334   1.48712
+       11     15.4734    8.2979   2.26754   1.48744
+       12     12.4876   8.85401   2.18353   1.57877
+       13     17.2135   9.28523   2.26755   1.58257
+       14       11.86   9.54327    2.2026    1.6044
+       15     10.4646    9.7488   2.25627   1.60647
+       16     8.85401   9.77915   2.07526    1.6067
+       17      10.093   9.94433   1.80846   1.60757
+       18     10.3587   10.0315    2.2026   1.61382
+       19     9.28523    10.092   7.10439   1.61439
+       20     10.5196    10.093   7.10443    1.6395
+       21     10.2118    10.112   5.72467   1.64045
+       22      10.092   10.1708   3.28026   1.80845
+       23      10.112   10.2118   3.25553   1.80846
+       24      9.7488   10.2661   3.61334   1.83933
+       25     6.22576   10.3587   1.84066   1.84066
+       26     6.35799   10.3606   8.56688   1.84067
+       27     9.94433   10.4456   8.56688   1.84264
+       28      7.4455   10.4646   5.29251   1.84265
+       29     10.3606   10.5196   4.69722   2.03334
+       30      13.403   10.5467   2.31333   2.03334
+       31     16.3602   10.5721   3.49522   2.07525
+       32      14.274   10.7245   8.65193   2.07526
+       33     10.2661   10.8997    3.6132   2.11016
+       34     16.3644   10.9621   3.25543    2.1103
+       35      13.595   11.2195   3.49518   2.14568
+       36     10.1708    11.284   1.84067   2.14571
+       37     10.9621   11.5386   4.92369   2.14706
+       38     13.5449     11.86   3.28017   2.14765
+       39     9.54327   11.9148   3.57397   2.15734
+       40     12.2146   12.2146   4.69732   2.15763
+       41     9.77915   12.3153   1.83933   2.16002
+       42     13.5431   12.4876   8.80014   2.18353
+       43     13.8525   12.5483   1.84265    2.2026
+       44     13.3759   12.5745   1.84264    2.2026
+       45     10.0315   12.8654   8.80017   2.25627
+       46     12.5745   13.0644   3.57396   2.26754
+       47     10.5721   13.3394   2.31331   2.26755
+       48      8.2979   13.3759   2.14706   2.31331
+       49     10.5467    13.403   2.15734   2.31333
+       50      11.284   13.4162   1.46132   2.93267
+       51     10.4456    13.457   6.89957   2.93272
+       52     11.2195   13.4609   2.14765   2.93387
+       53     12.8654   13.5379   7.37936   2.93397
+       54     13.3394   13.5431   5.17541   2.94238
+       55     12.5483   13.5449   6.80826   2.94261
+       56     13.4609    13.595   2.94635   2.94635
+       57     17.7729   13.8525   8.08873   2.94663
+       58     15.7045   13.8847   6.74199   2.95901
+       59     14.5939    13.889   7.34522   2.95906
+       60     15.6739    14.274   2.94238   3.25543
+       61     14.7866   14.5939   4.55743   3.25553
+       62     18.3915   14.6746   6.74266   3.28017
+       63     14.8344   14.7298   2.93387   3.28026
+       64     12.3153   14.7866   2.93272   3.49518
+       65     13.8847   14.8344    1.6395   3.49522
+       66      13.457   15.1351   2.95901   3.57396
+       67     13.4162   15.1865   2.93267   3.57397
+       68     18.8683   15.4734   1.48744    3.6132
+       69     10.7245   15.5681   1.64045   3.61334
+       70     13.5379   15.6469   2.14571   4.06499
+       71     16.2103   15.6739   2.14568    4.0653
+       72     17.4709   15.7045   4.76822   4.44016
+       73     13.0644   15.7808   7.38038    4.4403
+       74     17.4758   16.2103    2.1103   4.55743
+       75     15.6469   16.3602    4.4403   4.69722
+       76     11.5386   16.3644   7.01202   4.69732
+       77     15.5681   16.7799   6.89945   4.76807
+       78     14.7298   17.0648   1.61439   4.76822
+       79     14.6746   17.0721   2.15763   4.92369
+       80     15.7808   17.2135   1.46374   5.17541
+       81     16.7799   17.4709   7.87672   5.29251
+       82     15.1351   17.4758   2.93397   5.72467
+       83     17.5163   17.5163   1.46111   6.74199
+       84     19.9905   17.7729   7.23792   6.74266
+       85     17.0648     17.86   4.76807   6.80706
+       86      19.824   17.9147   1.61382   6.80826
+       87     15.1865   18.3915   4.44016   6.89945
+       88     17.0721   18.8683   1.57877   6.89957
+       89     19.3105   19.1633   2.94663    7.0117
+       90     19.2425   19.2425   1.60757   7.01202
+       91     19.3606   19.3105    1.6067   7.10439
+       92      20.266   19.3606   1.60647   7.10443
+       93     19.9435    19.824   4.06499   7.23792
+       94     19.1633   19.9435    7.0117   7.23816
+       95     21.9838   19.9905   1.48712   7.34522
+       96     17.9147    20.266   6.80706   7.37936
+       97     22.8126   21.8501   8.08909   7.38038
+       98       17.86   21.9838    1.6044     7.873
+       99     21.8501   22.8126    4.0653   7.87672
+      100     28.7849    24.851   2.95906   8.01475
+      101     30.2917   27.8092   2.94261   8.02479
+      102     35.2164   28.7849   7.23816   8.02557
+      103     34.7662   29.2587   8.02557   8.08873
+      104      24.851   30.2917   8.01475   8.08909
+      105     33.9286   33.9286   2.11016   8.56688
+      106     34.2067   34.2067   1.58257   8.56688
+      107     38.7818   34.7662   8.02479   8.65193
+      108     29.2587   35.2164   2.16002   8.80014
+      109     27.8092   38.7818     7.873   8.80017
+
+
+Occupied orbitals :  Number of molecular orbitals : 15
+Occupied orbitals before localization Average : 11.4226984152; Median : 10.5195885757; Variance : 6.2960319014; Standard deviation : 2.50918949093
+Occupied orbitals after localization Average : 3.00984501912; Median : 2.20259691276; Variance : 3.64984712402; Standard deviation : 1.91045730756
+
+
+Core orbitals :  Number of molecular orbitals : 6
+Core orbitalses before localization :  Average : 12.0800072608; Median : 12.2012113444; Variance : 6.91202816122; Standard deviation : 2.62907363176
+Core orbitals after localization :  Average : 2.06690869614; Median : 2.05429755112; Variance : 0.0245962717487; Standard deviation : 0.156831985732
+
+
+Valence orbitals :  Number of molecular orbitals : 9
+Valence orbitals before localization :  Average : 10.9844925182; Median : 10.3586893823; Variance : 6.15796957854; Standard deviation : 2.48152565543
+Valence rbitals after localization :  Average : 3.63846923444; Median : 2.25627303643; Variance : 5.26044866071; Standard deviation : 2.29356679883
+
+
+Virtual orbitals :  Number of molecular orbitals : 94
+Virtual orbitals before localization :  Average : 15.4791468938; Median : 14.4339242164; Variance : 52.9702649315; Standard deviation : 7.27806738987
+Virtual orbitals after localization :  Average : 3.91241214168; Median : 3.10724389302; Variance : 6.4888949466; Standard deviation : 2.54733094564
+
++ qp set_file pyridine.localized
++ case $1 in
++ [[ -d pyridine.localized ]]
++ ezfio set_file pyridine.localized
++ case $1 in
++ shift
++ _ezfio_set_file pyridine.localized
++ _require_first_argument pyridine.localized
++ [[ -z pyridine.localized ]]
++ return 0
++ [[ ! -d pyridine.localized ]]
++ export EZFIO_FILE=pyridine.localized
++ EZFIO_FILE=pyridine.localized
++ _ezfio_info 'Set file pyridine.localized'
++ :
++ return 0
++ qp set determinants n_states 1
++ case $1 in
++ ezfio set determinants n_states 1
++ case $1 in
++ shift
++ _ezfio_set determinants n_states 1
++ _require_ezfio_file
++ [[ -z pyridine.localized ]]
++ [[ ! -d pyridine.localized ]]
++ _require_first_argument determinants n_states 1
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_states 1
++ [[ -z n_states ]]
++ [[ -z 1 ]]
++ echo 1
++ _ezfio_py set determinants n_states
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
++ return 0
++ qp set determinants read_wf False
++ case $1 in
++ ezfio set determinants read_wf False
++ case $1 in
++ shift
++ _ezfio_set determinants read_wf False
++ _require_ezfio_file
++ [[ -z pyridine.localized ]]
++ [[ ! -d pyridine.localized ]]
++ _require_first_argument determinants read_wf False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants read_wf False
++ [[ -z read_wf ]]
++ [[ -z False ]]
++ echo False
++ _ezfio_py set determinants read_wf
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
++ return 0
++ qp set determinants s2_eig False
++ case $1 in
++ ezfio set determinants s2_eig False
++ case $1 in
++ shift
++ _ezfio_set determinants s2_eig False
++ _require_ezfio_file
++ [[ -z pyridine.localized ]]
++ [[ ! -d pyridine.localized ]]
++ _require_first_argument determinants s2_eig False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants s2_eig False
++ [[ -z s2_eig ]]
++ [[ -z False ]]
++ echo False
++ _ezfio_py set determinants s2_eig
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
++ return 0
++ qp set determinants n_det_max 1e8
++ case $1 in
++ ezfio set determinants n_det_max 1e8
++ case $1 in
++ shift
++ _ezfio_set determinants n_det_max 1e8
++ _require_ezfio_file
++ [[ -z pyridine.localized ]]
++ [[ ! -d pyridine.localized ]]
++ _require_first_argument determinants n_det_max 1e8
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_det_max 1e8
++ [[ -z n_det_max ]]
++ [[ -z 1e8 ]]
++ _ezfio_py set determinants n_det_max
++ echo 1e8
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
++ return 0
++ qp run fci
++ case $1 in
++ which qp_run
++ [[ 0 -eq 0 ]]
++ COMMAND='qp_$@'
++ eval 'qp_$@' pyridine.localized
+++ qp_run fci pyridine.localized
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diff --git a/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out b/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out
new file mode 100644
index 0000000..09f899c
--- /dev/null
+++ b/pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out
@@ -0,0 +1,2264 @@
+Date: 05/12/2020 15:29:50
+===============
+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.localized
+
+
+Task server running : tcp://172.28.0.44:41279
+* mo_num                                                       104
+.. >>>>> [ IO READ: mo_class ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010899 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.043923  s ] [ CPU  TIME:       2.891921  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010899 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.064804  s ] [ CPU  TIME:       4.234059  s ] <<<<< ..
+ 
+* N_int                                                          2
+ MO map initialized:               14908530
+.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011105 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.068202  s ] [ CPU  TIME:       4.454861  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011105 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.069859  s ] [ CPU  TIME:       4.563031  s ] <<<<< ..
+ 
+ AO map initialized :               18638565
+.. >>>>> [ IO READ: ao_power ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011433 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.094419  s ] [ CPU  TIME:       6.156570  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011475 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.112192  s ] [ CPU  TIME:       7.322601  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_expo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011505 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.138412  s ] [ CPU  TIME:       9.058979  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_coef ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011559 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.142834  s ] [ CPU  TIME:       9.318307  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011726 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.147401  s ] [ CPU  TIME:       9.627482  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011726 GB ] [ VIRT MEM :       4.857990 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.148789  s ] [ CPU  TIME:       9.723444  s ] <<<<< ..
+ 
+ Providing the AO integrals
+.. >>>>> [ IO READ: nucl_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013203 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.236080  s ] [ CPU  TIME:      14.456641  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_label ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013340 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.241894  s ] [ CPU  TIME:      14.838831  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013363 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.258542  s ] [ CPU  TIME:      15.937604  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       0.013374 GB ] [ VIRT MEM :       5.014397 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.261576  s ] [ CPU  TIME:      16.141611  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
+================ ============ ============ ============ ============
+
+ Sorting the map
+ AO integrals provided:
+  Size of AO map :            112.042655944824      MB
+  Number of AO integrals :               9707418
+  cpu  time :   364.898456000000      s
+  wall time :   5.82659101486206      s  ( x    62.6264062586927       )
+ 
+ AO -> MO integrals transformation
+ ---------------------------------
+ 
+ Read  mo_coef
+.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.129025 GB ] [ VIRT MEM :       5.191414 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       6.262241  s ] [ CPU  TIME:     375.103307  s ] <<<<< ..
+ 
+ Buffers :    39.22267     MB / core
+   29.09091     % in    4.61860680580139      s   171.799369812012      MB
+ Molecular integrals provided:
+  Size of MO map              173.149753570557      MB
+  Number of MO integrals:                9030692
+  cpu  time :   388.928204000000      s
+  wall time :   6.83305907249451      s  ( x    56.9186070065711      )
+.. >>>>> [ IO READ: n_states ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.841545 GB ] [ VIRT MEM :       5.967510 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      12.811566  s ] [ CPU  TIME:     763.750034  s ] <<<<< ..
+ 
+ * mo_label          Natural
+.. >>>>> [ IO READ: read_wf ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.841545 GB ] [ VIRT MEM :       5.967510 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      12.845252  s ] [ CPU  TIME:     766.068966  s ] <<<<< ..
+ 
+* Number of determinants                                         1
+* Dimension of the psi arrays                             83886080
+.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.466644 GB ] [ VIRT MEM :       6.593002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.325320  s ] [ CPU  TIME:     777.355814  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.466644 GB ] [ VIRT MEM :       6.593002 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.325946  s ] [ CPU  TIME:     777.356280  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.966469 GB ] [ VIRT MEM :       9.093494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.676311  s ] [ CPU  TIME:     780.697991  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       3.966747 GB ] [ VIRT MEM :       9.093494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.774126  s ] [ CPU  TIME:     786.305354  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: selection_factor ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.966747 GB ] [ VIRT MEM :       9.093494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.774899  s ] [ CPU  TIME:     786.359487  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.966972 GB ] [ VIRT MEM :      11.593987 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.776183  s ] [ CPU  TIME:     786.442815  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: s2_eig ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.975922 GB ] [ VIRT MEM :      11.605728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.778630  s ] [ CPU  TIME:     786.610294  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: variance_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.975922 GB ] [ VIRT MEM :      11.605728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.779397  s ] [ CPU  TIME:     786.663758  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.975922 GB ] [ VIRT MEM :      11.605728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.780997  s ] [ CPU  TIME:     786.774275  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.975922 GB ] [ VIRT MEM :      11.605728 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      16.781802  s ] [ CPU  TIME:     786.830147  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.978584 GB ] [ VIRT MEM :      13.498314 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.440130  s ] [ CPU  TIME:     825.675637  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.978584 GB ] [ VIRT MEM :      13.498314 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.460696  s ] [ CPU  TIME:     826.202160  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.981483 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.491726  s ] [ CPU  TIME:     828.243256  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.981483 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.492887  s ] [ CPU  TIME:     828.323613  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982178 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.513615  s ] [ CPU  TIME:     828.674606  s ] <<<<< ..
+ 
+ Providing the one-electron integrals
+.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982178 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.515683  s ] [ CPU  TIME:     828.821463  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.521470  s ] [ CPU  TIME:     829.235543  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.522249  s ] [ CPU  TIME:     829.291015  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.534729  s ] [ CPU  TIME:     830.175205  s ] <<<<< ..
+ 
+ Read  n_states_diag
+.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.535550  s ] [ CPU  TIME:     830.233851  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.535905  s ] [ CPU  TIME:     830.259744  s ] <<<<< ..
+ 
+* Nuclear repulsion energy                           209.2515402687162    
+.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.982349 GB ] [ VIRT MEM :      13.564533 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.541198  s ] [ CPU  TIME:     830.634650  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.669796 GB ] [ VIRT MEM :      18.254494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      21.542807  s ] [ CPU  TIME:     846.861993  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.669796 GB ] [ VIRT MEM :      18.254494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      21.543453  s ] [ CPU  TIME:     846.862475  s ] <<<<< ..
+ 
+* Target maximum memory (GB)                                  2000
+.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.669796 GB ] [ VIRT MEM :      18.254494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      21.562287  s ] [ CPU  TIME:     846.863424  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.670277 GB ] [ VIRT MEM :      18.254494 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      21.583691  s ] [ CPU  TIME:     846.905752  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7118801506123    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             1
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             1
+* Number of unique alpha determinants                            1
+.. >>>>> [ IO READ: weight_selection ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.671413 GB ] [ VIRT MEM :      23.256718 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.179002  s ] [ CPU  TIME:     868.636275  s ] <<<<< ..
+ 
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.671413 GB ] [ VIRT MEM :      23.256718 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.179860  s ] [ CPU  TIME:     868.697759  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: h0_type ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.672066 GB ] [ VIRT MEM :      26.382702 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.181076  s ] [ CPU  TIME:     868.777681  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.672066 GB ] [ VIRT MEM :      26.382702 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.181457  s ] [ CPU  TIME:     868.805801  s ] <<<<< ..
+ 
+* Number of generators                                           1
+ 
+.. >>>>> [ RES  MEM :       9.672066 GB ] [ VIRT MEM :      26.382702 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      23.181836  s ] [ CPU  TIME:     868.833176  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+* Number of comb teeth                                           1
+* Number of core     MOs                                         6
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7118801506123    
+* Estimated memory/thread (Gb)                      0.1490116119384766E-06
+* Number of virtual  MOs                                         0
+* Number of active   MOs                                        98
+ 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
+* Number of inactive MOs                                         0
+.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.674110 GB ] [ VIRT MEM :      33.260258 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      31.355885  s ] [ CPU  TIME:     887.456399  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pruning ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.673508 GB ] [ VIRT MEM :      33.260258 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.052201  s ] [ CPU  TIME:     900.172864  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.673508 GB ] [ VIRT MEM :      33.260258 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.017458  s ] [ CPU  TIME:     931.582388  s ] <<<<< ..
+ 
+* Number of generators                                           1
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Saved determinants                                             5
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.673542 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.116198  s ] [ CPU  TIME:     935.100432  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                -0.2900873200171033E-02
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.71188015
+# PT2            -0.73807248     0.00000000
+# rPT2           -0.61284613     0.00000000
+#
+# E+PT2        -263.44995263     0.00000000
+# E+rPT2       -263.32472628     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.711880150612     
+ Variance        =    2.76741114332941     
+ PT norm         =   0.452035073068293     
+ PT2             =  -0.738072481873290     
+ rPT2            =  -0.612846133689640     
+ E+PT2            =   -263.449952632486       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.324726284302       +/-   0.000000000000000E+000
+ 
+ -----
+.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.673542 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.117974  s ] [ CPU  TIME:     935.227759  s ] <<<<< ..
+ 
+ Energy components
+ =================
+ 
+ Vnn  : Nucleus-Nucleus   potential energy
+ Ven  : Electron-Nucleus  potential energy
+ Vee  : Electron-Electron potential energy
+ Vecp : Potential energy of the pseudo-potentials
+ T    : Electronic kinetic energy
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.28283315434     
+ Vee  =    297.733625333893     
+ Vecp =   0.000000000000000E+000
+ T    =    262.585787401120     
+ 
+ 
+.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.673580 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.182772  s ] [ CPU  TIME:     939.809482  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.673580 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.187083  s ] [ CPU  TIME:     940.105811  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.673580 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.207807  s ] [ CPU  TIME:     941.544796  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.673820 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      40.256949  s ] [ CPU  TIME:     990.558044  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7432887186581    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             5
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.673996 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      41.896544  s ] [ CPU  TIME:    1011.054277  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :       9.673996 GB ] [ VIRT MEM :      33.260265 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      41.896927  s ] [ CPU  TIME:    1011.082384  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7432887186581    
+ 
+.. >>>>> [ RES  MEM :      13.111408 GB ] [ VIRT MEM :      36.699242 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      46.569811  s ] [ CPU  TIME:    1043.121293  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.111408 GB ] [ VIRT MEM :      36.699242 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      46.570111  s ] [ CPU  TIME:    1043.121541  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                                5
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.5893142335116864E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         4   -263.4408160856    0.00        2.6579940882    0.1905191579      0.4365          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.111591 GB ] [ VIRT MEM :      36.699242 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      56.562673  s ] [ CPU  TIME:    1091.521039  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      13.111591 GB ] [ VIRT MEM :      36.699242 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      56.562963  s ] [ CPU  TIME:    1091.521278  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.4814639025227370E-01
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.74328872
+# PT2            -0.69752737     0.00000000
+# rPT2           -0.58590184     0.00000000
+#
+# E+PT2        -263.44081609     0.00000000
+# E+rPT2       -263.32919056     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.743288718658     
+ Variance        =    2.65799408821506     
+ PT norm         =   0.436485003066249     
+ PT2             =  -0.697527366934338     
+ rPT2            =  -0.585901841482090     
+ E+PT2            =   -263.440816085592       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.329190560140       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.32258092925     
+ Vee  =    297.686325542076     
+ Vecp =   0.000000000000000E+000
+ T    =    262.641426399802     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.6128       -263.42626594
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.111599 GB ] [ VIRT MEM :      36.699242 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      61.817622  s ] [ CPU  TIME:    1143.754143  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.7783430119798    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            10
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            10
+* Number of unique alpha determinants                           10
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.111771 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      63.388551  s ] [ CPU  TIME:    1163.551066  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.111771 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      63.388935  s ] [ CPU  TIME:    1163.578690  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.7783430119798    
+ 
+.. >>>>> [ RES  MEM :      13.111771 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      66.027060  s ] [ CPU  TIME:    1193.480756  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.111771 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      66.027346  s ] [ CPU  TIME:    1193.480992  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               10
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.5947294458746910E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         9   -263.4360549474    0.00        2.5444213302    0.1775413651      0.7631          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.111794 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      76.734314  s ] [ CPU  TIME:    1244.005740  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      13.111794 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      76.734603  s ] [ CPU  TIME:    1244.005978  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1037971356474514    
+ 
+Summary at N_det =           10
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.77834301
+# PT2            -0.65771194     0.00000000
+# rPT2           -0.55854678     0.00000000
+#
+# E+PT2        -263.43605495     0.00000000
+# E+rPT2       -263.33688979     0.00000000
+# ============ =============================
+ 
+ N_det             =           10
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.778343011980     
+ Variance        =    2.54442133018942     
+ PT norm         =   0.421356577132685     
+ PT2             =  -0.657711935406723     
+ rPT2            =  -0.558546777976495     
+ E+PT2            =   -263.436054947387       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.336889789956       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.36738986695     
+ Vee  =    297.639185829442     
+ Vecp =   0.000000000000000E+000
+ T    =    262.698320756809     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5859       -263.49409579
+    -0.6128       -263.46157057
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.111794 GB ] [ VIRT MEM :      36.699280 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      81.952739  s ] [ CPU  TIME:    1295.031690  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8037066847259    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            20
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            20
+* Number of unique alpha determinants                           20
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.111904 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      83.494111  s ] [ CPU  TIME:    1313.365173  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.111904 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      83.494497  s ] [ CPU  TIME:    1313.393519  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8037066847259    
+ 
+.. >>>>> [ RES  MEM :      13.111904 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.126606  s ] [ CPU  TIME:    1343.408941  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.111904 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      86.126894  s ] [ CPU  TIME:    1343.409177  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               20
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6055598706007003E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        19   -263.4321183423    0.00        2.4590268634    0.1679597446      0.4692          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.111938 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.573974  s ] [ CPU  TIME:    1395.465025  s ] <<<<< ..
+ 
+* Number of generators                                          20
+ 
+.. >>>>> [ RES  MEM :      13.111938 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      95.574277  s ] [ CPU  TIME:    1395.465278  s ] <<<<< ..
+ 
+* Number of selectors                                           20
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1433759673008100    
+ 
+Summary at N_det =           20
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.80370668
+# PT2            -0.62841166     0.00000000
+# rPT2           -0.53804222     0.00000000
+#
+# E+PT2        -263.43211834     0.00000000
+# E+rPT2       -263.34174891     0.00000000
+# ============ =============================
+ 
+ N_det             =           20
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -262.803706684726     
+ Variance        =    2.45902686336802     
+ PT norm         =   0.409828921082056     
+ PT2             =  -0.628411657527830     
+ rPT2            =  -0.538042223165069     
+ E+PT2            =   -263.432118342254       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.341748907891       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.35296631963     
+ Vee  =    297.582242164870     
+ Vecp =   0.000000000000000E+000
+ T    =    262.715477201317     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5585       -263.46925280
+    -0.5859       -263.48368370
+    -0.6128       -263.46681834
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.112148 GB ] [ VIRT MEM :      36.699322 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     101.408362  s ] [ CPU  TIME:    1473.145883  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8338586726854    
+* S^2 of state    1                                 0.3890024389662671E-02
+* Saved determinants                                            40
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            33
+* Number of unique alpha determinants                           34
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.112267 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     103.055398  s ] [ CPU  TIME:    1506.022569  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.112267 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     103.055789  s ] [ CPU  TIME:    1506.050847  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8338586726854    
+ 
+.. >>>>> [ RES  MEM :      13.112267 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     105.710178  s ] [ CPU  TIME:    1542.981965  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.112267 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     105.710465  s ] [ CPU  TIME:    1542.982199  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               40
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6272207200527191E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        39   -263.4312746861    0.00        2.3796627370    0.1569977302      0.5746          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.112461 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     114.728655  s ] [ CPU  TIME:    1611.095267  s ] <<<<< ..
+ 
+* Number of generators                                          40
+ 
+.. >>>>> [ RES  MEM :      13.112461 GB ] [ VIRT MEM :      36.699383 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     114.728946  s ] [ CPU  TIME:    1611.095507  s ] <<<<< ..
+ 
+* Number of selectors                                           40
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.1888378406330046    
+ 
+Summary at N_det =           40
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.83385867
+# PT2            -0.59741601     0.00000000
+# rPT2           -0.51635020     0.00000000
+#
+# E+PT2        -263.43127469     0.00000000
+# E+rPT2       -263.35020888     0.00000000
+# ============ =============================
+ 
+ N_det             =           40
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   3.890024389662671E-003
+ E               =   -262.833858672685     
+ Variance        =    2.37966273700507     
+ PT norm         =   0.396229390941564     
+ PT2             =  -0.597416013434151     
+ rPT2            =  -0.516350203476344     
+ E+PT2            =   -263.431274686120       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.350208876162       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.32703644295     
+ Vee  =    297.506208069825     
+ Vecp =   0.000000000000000E+000
+ T    =    262.735429431724     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5380       -263.55158737
+    -0.5585       -263.51303941
+    -0.5859       -263.50204275
+    -0.6128       -263.48388298
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.113258 GB ] [ VIRT MEM :      36.711266 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     120.006565  s ] [ CPU  TIME:    1676.907387  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.8743256496125    
+* S^2 of state    1                                 0.8280620600508593E-02
+* Saved determinants                                            80
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            50
+* Number of unique alpha determinants                           50
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.113510 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     121.530796  s ] [ CPU  TIME:    1702.834530  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.113510 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     121.531194  s ] [ CPU  TIME:    1702.863262  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.8743256496125    
+ 
+.. >>>>> [ RES  MEM :      13.113510 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     124.180375  s ] [ CPU  TIME:    1739.721681  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.113510 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     124.180662  s ] [ CPU  TIME:    1739.721916  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                               80
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6705424189567566E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        71   -263.4213767446   0.695E-02    2.2579485147    0.1398152263      1.0115          
+        77   -263.4317468087    0.00        2.2693446565    0.1437413840      1.0125          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.114883 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     133.946820  s ] [ CPU  TIME:    1846.740623  s ] <<<<< ..
+ 
+* Number of generators                                          80
+ 
+.. >>>>> [ RES  MEM :      13.114883 GB ] [ VIRT MEM :      36.711449 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     133.947122  s ] [ CPU  TIME:    1846.740872  s ] <<<<< ..
+ 
+* Number of selectors                                           80
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.2479369010878448    
+ 
+Summary at N_det =           80
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.87432565
+# PT2            -0.55742116     0.00000000
+# rPT2           -0.48736643     0.00000000
+#
+# E+PT2        -263.43174681     0.00000000
+# E+rPT2       -263.36169208     0.00000000
+# ============ =============================
+ 
+ N_det             =           80
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   8.280620600508593E-003
+ E               =   -262.874325649613     
+ Variance        =    2.26934465651155     
+ PT norm         =   0.379132409534273     
+ PT2             =  -0.557421159120894     
+ rPT2            =  -0.487366433477542     
+ E+PT2            =   -263.431746808733       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.361692083090       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.34414084077     
+ Vee  =    297.445352283475     
+ Vecp =   0.000000000000000E+000
+ T    =    262.772922638966     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5164       -263.55478393
+    -0.5380       -263.55354104
+    -0.5585       -263.53390237
+    -0.5859       -263.52027544
+    -0.6128       -263.50276686
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.116661 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     139.975378  s ] [ CPU  TIME:    1925.911311  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.9190278239664    
+* S^2 of state    1                                 0.9794024289293607E-02
+* Saved determinants                                           160
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            94
+* Number of unique alpha determinants                           94
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.116730 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     141.884483  s ] [ CPU  TIME:    1959.394982  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.116730 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     141.884862  s ] [ CPU  TIME:    1959.422652  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.9190278239664    
+ 
+.. >>>>> [ RES  MEM :      13.116730 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     144.875105  s ] [ CPU  TIME:    2002.551104  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.116730 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     144.875393  s ] [ CPU  TIME:    2002.551340  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              160
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.7571858167648315E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+        69   -263.4155057831   0.742E-02    2.1170014726    0.1237333627      1.0740          
+       154   -263.4286617995    0.00        2.1288301939    0.1283995243      1.5527          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.117405 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     155.343744  s ] [ CPU  TIME:    2143.949933  s ] <<<<< ..
+ 
+* Number of generators                                         160
+ 
+.. >>>>> [ RES  MEM :      13.117405 GB ] [ VIRT MEM :      36.711517 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     155.344043  s ] [ CPU  TIME:    2143.950181  s ] <<<<< ..
+ 
+* Number of selectors                                          160
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3125864966328584    
+ 
+Summary at N_det =          160
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.91902782
+# PT2            -0.50963398     0.00000000
+# rPT2           -0.45164320     0.00000000
+#
+# E+PT2        -263.42866180     0.00000000
+# E+rPT2       -263.37067103     0.00000000
+# ============ =============================
+ 
+ N_det             =          160
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   9.794024289293607E-003
+ E               =   -262.919027823966     
+ Variance        =    2.12883019386653     
+ PT norm         =   0.358328793620549     
+ PT2             =  -0.509633975512875     
+ rPT2            =  -0.451643203068579     
+ E+PT2            =   -263.428661799479       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.370671027035       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.36769297506     
+ Vee  =    297.379544528910     
+ Vecp =   0.000000000000000E+000
+ T    =    262.817580353471     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4874       -263.48419041
+    -0.5164       -263.51306353
+    -0.5380       -263.52422613
+    -0.5585       -263.52057293
+    -0.5859       -263.51573687
+    -0.6128       -263.50529039
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.124680 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     160.722266  s ] [ CPU  TIME:    2210.994675  s ] <<<<< ..
+ 
+* Energy of state    1                              -262.9692644278334    
+* S^2 of state    1                                 0.1543858972852278E-01
+* Saved determinants                                           320
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           144
+* Number of unique alpha determinants                          143
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.124870 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     162.286142  s ] [ CPU  TIME:    2237.978770  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.124870 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     162.286533  s ] [ CPU  TIME:    2238.007017  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -262.9692644278334    
+ 
+.. >>>>> [ RES  MEM :      13.124870 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     164.942195  s ] [ CPU  TIME:    2274.913887  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.124870 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     164.942483  s ] [ CPU  TIME:    2274.914123  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              320
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.9304726123809814E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.3368144702   0.103        1.7878306733    0.0848819409      1.0993          
+       217   -263.4248514347   0.273E-02    1.9563701405    0.1124050491      2.1049          
+       313   -263.4278860816    0.00        1.9719188390    0.1129672596      2.7578          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.125084 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     176.080668  s ] [ CPU  TIME:    2501.915720  s ] <<<<< ..
+ 
+* Number of generators                                         320
+ 
+.. >>>>> [ RES  MEM :      13.125084 GB ] [ VIRT MEM :      36.715588 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     176.080958  s ] [ CPU  TIME:    2501.915960  s ] <<<<< ..
+ 
+* Number of selectors                                          320
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.3828339645730811    
+ 
+Summary at N_det =          320
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -262.96926443
+# PT2            -0.45862165     0.00000000
+# rPT2           -0.41207111     0.00000000
+#
+# E+PT2        -263.42788608     0.00000000
+# E+rPT2       -263.38133554     0.00000000
+# ============ =============================
+ 
+ N_det             =          320
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.543858972852278E-002
+ E               =   -262.969264427833     
+ Variance        =    1.97191883899394     
+ PT norm         =   0.336106024340431     
+ PT2             =  -0.458621653734484     
+ rPT2            =  -0.412071109710959     
+ E+PT2            =   -263.427886081568       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.381335537544       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.37872401333     
+ Vee  =    297.305148414398     
+ Vecp =   0.000000000000000E+000
+ T    =    262.852770902385     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4516       -263.49238695
+    -0.4874       -263.48879471
+    -0.5164       -263.50222410
+    -0.5380       -263.51084900
+    -0.5585       -263.51111674
+    -0.5859       -263.50988174
+    -0.6128       -263.50398366
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      13.137245 GB ] [ VIRT MEM :      36.852474 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     181.623927  s ] [ CPU  TIME:    2580.931597  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.0309781270045    
+* S^2 of state    1                                 0.1787023692482410E-01
+* Saved determinants                                           640
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                           239
+* Number of unique alpha determinants                          238
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.137253 GB ] [ VIRT MEM :      36.852474 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     183.261311  s ] [ CPU  TIME:    2614.966185  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.137253 GB ] [ VIRT MEM :      36.852474 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     183.261701  s ] [ CPU  TIME:    2614.994612  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.0309781270045    
+ 
+.. >>>>> [ RES  MEM :      13.137253 GB ] [ VIRT MEM :      36.852474 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     185.922471  s ] [ CPU  TIME:    2651.999890  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.137253 GB ] [ VIRT MEM :      36.852474 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     185.922766  s ] [ CPU  TIME:    2652.000133  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                              640
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1277046203613281E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.3377929672   0.958E-01    1.4963801931    0.0703907493      1.5386          
+       268   -263.4313770610   0.438E-02    1.7854425894    0.0956173912      2.5802          
+       419   -263.4296124821   0.339E-02    1.7951033500    0.0947499280      3.5831          
+       564   -263.4314447088   0.303E-02    1.8010906093    0.0952169367      4.6760          
+       628   -263.4309019763    0.00        1.7919859798    0.0953638949      5.0079          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.136757 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     199.693038  s ] [ CPU  TIME:    3039.606831  s ] <<<<< ..
+ 
+* Number of generators                                         640
+ 
+.. >>>>> [ RES  MEM :      13.136757 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     199.693331  s ] [ CPU  TIME:    3039.607085  s ] <<<<< ..
+ 
+* Number of selectors                                          640
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.4649923739446325    
+ 
+Summary at N_det =          640
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.03097813
+# PT2            -0.39992385     0.00000000
+# rPT2           -0.36510593     0.00000000
+#
+# E+PT2        -263.43090198     0.00000000
+# E+rPT2       -263.39608405     0.00000000
+# ============ =============================
+ 
+ N_det             =          640
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.787023692482410E-002
+ E               =   -263.030978127004     
+ Variance        =    1.79198597982058     
+ PT norm         =   0.308810451474420     
+ PT2             =  -0.399923849293660     
+ rPT2            =  -0.365105926113830     
+ E+PT2            =   -263.430901976298       +/-   0.000000000000000E+000
+ E+rPT2           =   -263.396084053118       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.37411450886     
+ Vee  =    297.209524577259     
+ Vecp =   0.000000000000000E+000
+ T    =    262.882071535877     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.4121       -263.51073857
+    -0.4516       -263.50324153
+    -0.4874       -263.49803766
+    -0.5164       -263.50334754
+    -0.5380       -263.50827065
+    -0.5585       -263.50880811
+    -0.5859       -263.50835712
+ =========== ===================
+ 
+* Number of unique alpha determinants                          352
+* Number of unique beta determinants                           352
+.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.136887 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.112764  s ] [ CPU  TIME:    3115.720861  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: state_following ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.136887 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.124399  s ] [ CPU  TIME:    3116.530679  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.136887 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.152382  s ] [ CPU  TIME:    3118.513780  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :      13.136887 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.161371  s ] [ CPU  TIME:    3119.151010  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.136887 GB ] [ VIRT MEM :      36.848564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.161684  s ] [ CPU  TIME:    3119.174630  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      1280
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.2861980348825455E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.0310041500    0.017932   0.159E-01
+   2   -263.0942637343    0.016911   0.230E-03
+   3   -263.0952215261    0.017114   0.115E-04
+   4   -263.0952723860    0.017114   0.560E-06
+   5   -263.0952750305    0.017127   0.549E-07
+   6   -263.0952752611    0.017123   0.268E-08
+   7   -263.0952752726    0.017120   0.135E-09
+   8   -263.0952752732    0.017120   0.745E-11
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.138588 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.268401  s ] [ CPU  TIME:    3126.758463  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.138588 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     205.268763  s ] [ CPU  TIME:    3126.785610  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.0952752731647    
+* S^2 of state    1                                 0.1711993946761837E-01
+* Saved determinants                                          1280
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.138603 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     206.844639  s ] [ CPU  TIME:    3152.826387  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.138603 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     206.845047  s ] [ CPU  TIME:    3152.854932  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          54
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.0952752731647    
+ 
+.. >>>>> [ RES  MEM :      13.138603 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     209.505371  s ] [ CPU  TIME:    3189.780147  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.138603 GB ] [ VIRT MEM :      36.882195 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     209.505664  s ] [ CPU  TIME:    3189.780389  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          54
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             1280
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1970351338386536E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4366933372   0.146E-03    1.5998167813    0.0786009180      2.4014          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.140247 GB ] [ VIRT MEM :      36.926006 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     220.950383  s ] [ CPU  TIME:    3434.810104  s ] <<<<< ..
+ 
+* Number of generators                                        1280
+ 
+.. >>>>> [ RES  MEM :      13.140247 GB ] [ VIRT MEM :      36.926006 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     220.950677  s ] [ CPU  TIME:    3434.810348  s ] <<<<< ..
+ 
+* Number of selectors                                         1280
+* Number of comb teeth                                          54
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5464999853056356    
+ 
+Summary at N_det =         1280
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.09527527
+# PT2            -0.34157818     0.00017681
+# rPT2           -0.31668033     0.00016392
+#
+# E+PT2        -263.43685345     0.00017681
+# E+rPT2       -263.41195561     0.00016392
+# ============ =============================
+ 
+ N_det             =         1280
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.711993946761837E-002
+ E               =   -263.095275273165     
+ Variance        =    1.60104258928586     
+ PT norm         =   0.280395047223440     
+ PT2             =  -0.341578180714902     
+ rPT2            =  -0.316680334966888     
+ E+PT2            =   -263.436853453880       +/-   1.768050435474356E-004
+ E+rPT2           =   -263.411955608132       +/-   1.639176141088756E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.38484089785     
+ Vee  =    297.123421288033     
+ Vecp =   0.000000000000000E+000
+ T    =    262.914604067941     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3651       -263.51574803
+    -0.4121       -263.51351249
+    -0.4516       -263.50874986
+    -0.4874       -263.50444074
+    -0.5164       -263.50649706
+    -0.5380       -263.50918983
+    -0.5585       -263.50943446
+ =========== ===================
+ 
+* Number of unique alpha determinants                          630
+* Number of unique beta determinants                           630
+ 
+.. >>>>> [ RES  MEM :      13.140358 GB ] [ VIRT MEM :      36.926006 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     226.461004  s ] [ CPU  TIME:    3515.859984  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      2560
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.5380775779485703E-02
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.0953157581    0.017158   0.167E-01
+   2   -263.1607900715    0.019138   0.259E-03
+   3   -263.1617066673    0.019339   0.333E-04
+   4   -263.1617632370    0.019461   0.681E-05
+   5   -263.1617731933    0.019400   0.507E-06
+   6   -263.1617746908    0.019410   0.305E-07
+   7   -263.1617748336    0.019411   0.208E-08
+   8   -263.1617748427    0.019410   0.112E-09
+   9   -263.1617748431    0.019410   0.566E-11
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.144440 GB ] [ VIRT MEM :      37.084557 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     226.556302  s ] [ CPU  TIME:    3522.649404  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.144440 GB ] [ VIRT MEM :      37.084557 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     226.556663  s ] [ CPU  TIME:    3522.676802  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.1617748431249    
+* S^2 of state    1                                 0.1941010553724180E-01
+* Saved determinants                                          2560
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.144726 GB ] [ VIRT MEM :      37.084801 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     231.200358  s ] [ CPU  TIME:    3550.589703  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.144726 GB ] [ VIRT MEM :      37.084801 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     231.200750  s ] [ CPU  TIME:    3550.618598  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          69
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.1617748431249    
+ 
+.. >>>>> [ RES  MEM :      13.144726 GB ] [ VIRT MEM :      37.084801 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     233.860054  s ] [ CPU  TIME:    3587.575800  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.144726 GB ] [ VIRT MEM :      37.084801 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     233.860350  s ] [ CPU  TIME:    3587.576044  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          69
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             2560
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.3356690406799316E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4486348202   0.433E-03    1.4327600625    0.0627006642      4.1628          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.151585 GB ] [ VIRT MEM :      37.084816 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     247.155402  s ] [ CPU  TIME:    3957.646990  s ] <<<<< ..
+ 
+* Number of generators                                        2560
+ 
+.. >>>>> [ RES  MEM :      13.151585 GB ] [ VIRT MEM :      37.084816 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     247.155700  s ] [ CPU  TIME:    3957.647237  s ] <<<<< ..
+ 
+* Number of selectors                                         2560
+* Number of comb teeth                                          69
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6239294046557017    
+ 
+Summary at N_det =         2560
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.16177484
+# PT2            -0.28704747     0.00027569
+# rPT2           -0.27010351     0.00025942
+#
+# E+PT2        -263.44882231     0.00027569
+# E+rPT2       -263.43187836     0.00025942
+# ============ =============================
+ 
+ N_det             =         2560
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.941010553724180E-002
+ E               =   -263.161774843125     
+ Variance        =    1.43377235661564     
+ PT norm         =   0.250462227019293     
+ PT2             =  -0.287047465682600     
+ rPT2            =  -0.270103513790977     
+ E+PT2            =   -263.448822308808       +/-   2.756940391922131E-004
+ E+rPT2           =   -263.431878356916       +/-   2.594202618718956E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.40643939009     
+ Vee  =    297.039506495413     
+ Vecp =   0.000000000000000E+000
+ T    =    262.953617782832     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.3167       -263.54741231
+    -0.3651       -263.53275181
+    -0.4121       -263.52569140
+    -0.4516       -263.51982315
+    -0.4874       -263.51493883
+    -0.5164       -263.51470720
+    -0.5380       -263.51558231
+ =========== ===================
+ 
+* Number of unique alpha determinants                         1124
+* Number of unique beta determinants                          1125
+ 
+.. >>>>> [ RES  MEM :      13.151852 GB ] [ VIRT MEM :      37.084816 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     252.431877  s ] [ CPU  TIME:    4022.462860  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                      5120
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1023816317319870E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.1618170662    0.019445   0.155E-01
+   2   -263.2252017328    0.017239   0.281E-03
+   3   -263.2263826250    0.017791   0.229E-04
+   4   -263.2264415937    0.017747   0.478E-05
+   5   -263.2264476126    0.017789   0.189E-06
+   6   -263.2264482141    0.017778   0.103E-07
+   7   -263.2264482623    0.017771   0.847E-09
+   8   -263.2264482662    0.017770   0.555E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.158245 GB ] [ VIRT MEM :      37.084816 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     252.513624  s ] [ CPU  TIME:    4028.332639  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.158245 GB ] [ VIRT MEM :      37.084816 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     252.514044  s ] [ CPU  TIME:    4028.362577  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.2264482661635    
+* S^2 of state    1                                 0.1777001928663680E-01
+* Saved determinants                                          5120
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.158577 GB ] [ VIRT MEM :      37.085056 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     254.367384  s ] [ CPU  TIME:    4071.378058  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.158577 GB ] [ VIRT MEM :      37.085056 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     254.367804  s ] [ CPU  TIME:    4071.408826  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          85
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -263.2264482661635    
+ 
+.. >>>>> [ RES  MEM :      13.158829 GB ] [ VIRT MEM :      37.085056 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     257.032015  s ] [ CPU  TIME:    4108.490330  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.158829 GB ] [ VIRT MEM :      37.085056 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     257.032327  s ] [ CPU  TIME:    4108.490591  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          85
+* pt2_n_tasks_max                                                1
+* Number of tasks                                             5120
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.6129326820373535E-01
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4642986385   0.434E-03    1.2773888075    0.0489314013      7.8099          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.201241 GB ] [ VIRT MEM :      37.093021 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     277.370723  s ] [ CPU  TIME:    4793.632988  s ] <<<<< ..
+ 
+* Number of generators                                        5120
+ 
+.. >>>>> [ RES  MEM :      13.201241 GB ] [ VIRT MEM :      37.093021 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     277.371038  s ] [ CPU  TIME:    4793.633250  s ] <<<<< ..
+ 
+* Number of selectors                                         5120
+* Number of comb teeth                                          85
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.6935825691623035    
+ 
+Summary at N_det =         5120
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.22644827
+# PT2            -0.23763095     0.00016564
+# rPT2           -0.22654761     0.00015791
+#
+# E+PT2        -263.46407921     0.00016564
+# E+rPT2       -263.45299587     0.00015791
+# ============ =============================
+ 
+ N_det             =         5120
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.777001928663680E-002
+ E               =   -263.226448266164     
+ Variance        =    1.27420469650841     
+ PT norm         =   0.221184970922445     
+ PT2             =  -0.237630946510306     
+ rPT2            =  -0.226547605283471     
+ E+PT2            =   -263.464079212674       +/-   1.656376595715584E-004
+ E+rPT2           =   -263.452995871447       +/-   1.579121561049197E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.41972903874     
+ Vee  =    296.956900959865     
+ Vecp =   0.000000000000000E+000
+ T    =    262.984839543997     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2701       -263.56283453
+    -0.3167       -263.55563539
+    -0.3651       -263.54450209
+    -0.4121       -263.53690759
+    -0.4516       -263.53077411
+    -0.4874       -263.52567938
+    -0.5164       -263.52415025
+ =========== ===================
+ 
+* Number of unique alpha determinants                         2016
+* Number of unique beta determinants                          2018
+ 
+.. >>>>> [ RES  MEM :      13.201862 GB ] [ VIRT MEM :      37.093021 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     283.402249  s ] [ CPU  TIME:    4873.487163  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     10240
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.1966638490557671E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.2264894442    0.017783   0.146E-01
+   2   -263.2863340764    0.014305   0.346E-03
+   3   -263.2878409945    0.015228   0.243E-04
+   4   -263.2879523099    0.015521   0.255E-05
+   5   -263.2879634353    0.015609   0.297E-06
+   6   -263.2879644625    0.015619   0.225E-07
+   7   -263.2879645642    0.015616   0.251E-08
+   8   -263.2879645760    0.015614   0.279E-09
+   9   -263.2879645773    0.015613   0.355E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.217762 GB ] [ VIRT MEM :      37.329418 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     283.599442  s ] [ CPU  TIME:    4887.634331  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.214840 GB ] [ VIRT MEM :      37.324829 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     283.600259  s ] [ CPU  TIME:    4887.693437  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.2879645772751    
+* S^2 of state    1                                 0.1561335093684279E-01
+* Saved determinants                                         10240
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.216972 GB ] [ VIRT MEM :      37.323006 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     285.855660  s ] [ CPU  TIME:    4929.676312  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.216972 GB ] [ VIRT MEM :      37.323006 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     285.856078  s ] [ CPU  TIME:    4929.706302  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                2
+* PT2 Energy denominator                            -263.2879645772751    
+ 
+.. >>>>> [ RES  MEM :      13.212070 GB ] [ VIRT MEM :      37.318417 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     288.892740  s ] [ CPU  TIME:    4973.221424  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.212070 GB ] [ VIRT MEM :      37.318417 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     288.893071  s ] [ CPU  TIME:    4973.221700  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                2
+* Number of tasks                                            10568
+* Number of fragmented tasks                                   328
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.1167822659015656    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4813855245   0.651E-03    1.1373099943    0.0365125997      8.0065          
+         7   -263.4819358620   0.366E-03    1.1396468614    0.0366177787      9.5130          
+         8   -263.4818223155   0.364E-03    1.1392710369    0.0365940502     10.9808          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.347885 GB ] [ VIRT MEM :      37.451614 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     310.323618  s ] [ CPU  TIME:    5852.610465  s ] <<<<< ..
+ 
+* Number of generators                                       10240
+ 
+.. >>>>> [ RES  MEM :      13.347885 GB ] [ VIRT MEM :      37.451614 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     310.323938  s ] [ CPU  TIME:    5852.610733  s ] <<<<< ..
+ 
+* Number of selectors                                        10240
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                2
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.7543573254646256    
+ 
+Summary at N_det =        10240
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.28796458
+# PT2            -0.19385774     0.00036445
+# rPT2           -0.18701413     0.00035158
+#
+# E+PT2        -263.48182232     0.00036445
+# E+rPT2       -263.47497871     0.00035158
+# ============ =============================
+ 
+ N_det             =        10240
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.561335093684279E-002
+ E               =   -263.287964577275     
+ Variance        =    1.13927103690303     
+ PT norm         =   0.191295713959273     
+ PT2             =  -0.193857738189512     
+ rPT2            =  -0.187014133600324     
+ E+PT2            =   -263.481822315465       +/-   3.644488442834139E-004
+ E+rPT2           =   -263.474978710875       +/-   3.515829983978919E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.51874078994     
+ Vee  =    296.941346730713     
+ Vecp =   0.000000000000000E+000
+ T    =    263.037889213237     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.2265       -263.57896911
+    -0.2701       -263.57136468
+    -0.3167       -263.56421614
+    -0.3651       -263.55478281
+    -0.4121       -263.54737070
+    -0.4516       -263.54129283
+    -0.4874       -263.53619357
+ =========== ===================
+ 
+* Number of unique alpha determinants                         3960
+* Number of unique beta determinants                          3960
+ 
+.. >>>>> [ RES  MEM :      13.349220 GB ] [ VIRT MEM :      37.447708 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     316.423203  s ] [ CPU  TIME:    5935.328470  s ] <<<<< ..
+ 
+
+Davidson Diagonalization
+------------------------
+
+* Number of states                                               1
+* Number of states in diagonalization                            4
+* Number of determinants                                     20480
+* Number of threads for diagonalization                         72
+* Memory(Gb)                                        0.3898367658257484E-01
+
+===== ================ =========== =========== 
+Iter       Energy          S^2       Residual  
+===== ================ =========== =========== 
+   1   -263.2879763443    0.015615   0.115E-01
+   2   -263.3380450349    0.010038   0.355E-03
+   3   -263.3394119902    0.010470   0.619E-04
+   4   -263.3395463164    0.010572   0.184E-04
+   5   -263.3395791129    0.010758   0.216E-05
+   6   -263.3395871285    0.010884   0.200E-06
+   7   -263.3395880401    0.010928   0.186E-07
+   8   -263.3395881252    0.010939   0.177E-08
+   9   -263.3395881335    0.010942   0.201E-09
+  10   -263.3395881345    0.010942   0.249E-10
+====== ================ =========== ===========
+
+ 
+.. >>>>> [ RES  MEM :      13.374718 GB ] [ VIRT MEM :      37.777184 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     317.000086  s ] [ CPU  TIME:    5976.750676  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :      13.364750 GB ] [ VIRT MEM :      37.763313 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     317.001855  s ] [ CPU  TIME:    5976.878998  s ] <<<<< ..
+ 
+* Energy of state    1                              -263.3395881344512    
+* S^2 of state    1                                 0.1094234914542903E-01
+* Saved determinants                                         20480
+--------------------------------------------------------------------------------
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.368469 GB ] [ VIRT MEM :      37.763313 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     319.281682  s ] [ CPU  TIME:    6025.999998  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.368469 GB ] [ VIRT MEM :      37.763313 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     319.282142  s ] [ CPU  TIME:    6026.032834  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* PT2 Energy denominator                            -263.3395881344512    
+ 
+.. >>>>> [ RES  MEM :      13.367638 GB ] [ VIRT MEM :      37.759407 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     322.295639  s ] [ CPU  TIME:    6069.551993  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.367638 GB ] [ VIRT MEM :      37.759407 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     322.295987  s ] [ CPU  TIME:    6069.552286  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+* Number of tasks                                            21172
+* Number of fragmented tasks                                   346
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.2277225911617279    
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         3   -263.4977447429   0.116E-02    1.0199274362    0.0270387576     10.8829          
+         5   -263.4976228578   0.691E-03    1.0191422679    0.0270269561     12.0086          
+         7   -263.4974177110   0.428E-03    1.0176405368    0.0269991218     13.9478          
+         9   -263.4975193601   0.275E-03    1.0184774683    0.0270106043     15.5875          
+        11   -263.4974292823   0.306E-03    1.0171738858    0.0270094098     16.6035          
+        12   -263.4975271291   0.298E-03    1.0177973513    0.0270245229     17.8820          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      13.567604 GB ] [ VIRT MEM :      37.931564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     351.434315  s ] [ CPU  TIME:    7504.644402  s ] <<<<< ..
+ 
+* Number of generators                                       20480
+ 
+.. >>>>> [ RES  MEM :      13.567604 GB ] [ VIRT MEM :      37.931564 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:     351.434662  s ] [ CPU  TIME:    7504.644697  s ] <<<<< ..
+ 
+* Number of selectors                                        20480
+* Number of comb teeth                                         100
+* pt2_n_tasks_max                                                3
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.8025532845489813    
+ 
+Summary at N_det =        20480
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -263.33958813
+# PT2            -0.15815907     0.00031032
+# rPT2           -0.15399461     0.00030215
+#
+# E+PT2        -263.49774721     0.00031032
+# E+rPT2       -263.49358274     0.00030215
+# ============ =============================
+ 
+ N_det             =        20480
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   1.094234914542903E-002
+ E               =   -263.339588134451     
+ Variance        =    1.02019836460509     
+ PT norm         =   0.164447422105473     
+ PT2             =  -0.158159074574103     
+ rPT2            =  -0.153994605444699     
+ E+PT2            =   -263.497747209025       +/-   3.103198536566086E-004
+ E+rPT2           =   -263.493582739896       +/-   3.021488558540842E-004
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    209.251540268716     
+ Ven  =   -1032.53950097241     
+ Vee  =    296.887674805878     
+ Vecp =   0.000000000000000E+000
+ T    =    263.060697763366     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.1870       -263.58034716
+    -0.2265       -263.57966402
+    -0.2701       -263.57495765
+    -0.3167       -263.56929958
+    -0.3651       -263.56162739
+    -0.4121       -263.55501413
+    -0.4516       -263.54940887
+ =========== ===================
+ 
diff --git a/pyrimidine/cc-pvdz/pyrimidine.mo b/pyrimidine/cc-pvdz/pyrimidine.mo
new file mode 100644
index 0000000..69ab230
--- /dev/null
+++ b/pyrimidine/cc-pvdz/pyrimidine.mo
@@ -0,0 +1,11442 @@
+[
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diff --git a/pyrimidine/cc-pvdz/slurm-508624.out b/pyrimidine/cc-pvdz/slurm-508624.out
new file mode 100644
index 0000000..bab2693
--- /dev/null
+++ b/pyrimidine/cc-pvdz/slurm-508624.out
@@ -0,0 +1,9841 @@
++ INPUT=pyrimidine
++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
+++ QP_ROOT=/NOT/FOUND
+++ case "$(ps -p $$ -ocomm=)" in
++++ ps -p 62560 -ocomm=
++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
+++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
++++ cd /users/p18005/veril/tmpdir/qp2
++++ pwd -P
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
+++ WD=/users/p18005/veril/tmpdir/Ec/pyrimidine/cc-pvdz
+++ cd /tmpdir/veril/qp2/etc
+++ for SCRIPT in '*.rc'
+++ source 00.qp_root.rc
++++ export QP_ROOT=/tmpdir/veril/qp2
++++ QP_ROOT=/tmpdir/veril/qp2
+++ for SCRIPT in '*.rc'
+++ source autocomplete.rc
+++++ ps -p 62560 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ for SCRIPT in '*.rc'
+++ source configure.rc
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 62560 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ complete -F _configure_Complete configure
+++ for SCRIPT in '*.rc'
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 62560 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for SCRIPT in '*.rc'
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 62560 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for SCRIPT in '*.rc'
+++ source libraries.rc
++++ QP_LIB=
+++ for SCRIPT in '*.rc'
+++ source local.rc
+++ for SCRIPT in '*.rc'
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for SCRIPT in '*.rc'
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ for SCRIPT in '*.rc'
+++ source paths.rc
++++ QP_PYTHON=
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 62560 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source irpf90.rc
+++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 62560 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ninja.rc
+++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++++ NINJA=/tmpdir/veril/qp2/bin/ninja
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ocaml.rc
+++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ eval 'value_1=${PYTHONPATH}'
++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
+++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
+++++ eval 'value_1=${PATH}'
++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
+++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
+++++ eval 'value_1=${LD_LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
+++++ eval 'value_1=${LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
+++++ eval 'value_1=${C_INCLUDE_PATH}'
++++++ value_1=/tmpdir/veril/qp2/include:
+++++ [[ -z /tmpdir/veril/qp2/include: ]]
+++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ for SCRIPT in '*.rc'
+++ source qp.rc
+++++ ps -p 62560 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
++++ source /tmpdir/veril/qp2/etc/ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 62560 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ complete -F _qp_Complete qp
+++ cd /users/p18005/veril/tmpdir/Ec/pyrimidine/cc-pvdz
+++ [[ -z /tmpdir/veril/qp2 ]]
++ set -e
++ ./localize.sh pyrimidine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrimidine
+
+Orbital localization
+
+Method : Boys_er
+Separation type : Sigma/pi
+Max number of iterations : 1000000
+cc : 1e-05
+epsilon : 1.
+charge : 0
+Rotation pre angle : 0.001
+
+Criterion max_angle norm_angle average_angle
+
+Orbital lists:
+Core: [1,2,3,4,5,6,]
+Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
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+Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
+Pi occ: [19,20,21,]
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+Pi vir: [22,23,24,39,41,42,43,46,48,50,53,54,55,56,59,68,69,74,75,80,81,84,85,86,90,]
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+7333 782.185885 -0.000012 0.000275 0.000000
+7334 782.185885 0.000012 0.000275 0.000000
+7335 782.185885 0.000012 0.000275 0.000000
+7336 782.185885 0.000012 0.000274 0.000000
+7337 782.185885 0.000012 0.000274 0.000000
+7338 782.185885 -0.000012 0.000273 0.000000
+7339 782.185885 -0.000012 0.000272 0.000000
+7340 782.185885 -0.000012 0.000272 0.000000
+7341 782.185885 -0.000012 0.000271 0.000000
+7342 782.185885 0.000012 0.000271 0.000000
+7343 782.185885 0.000012 0.000270 0.000000
+7344 782.185885 0.000012 0.000270 0.000000
+7345 782.185885 0.000012 0.000270 0.000000
+7346 782.185885 -0.000012 0.000269 0.000000
+7347 782.185885 -0.000012 0.000269 0.000000
+7348 782.185885 -0.000012 0.000268 0.000000
+7349 782.185885 0.000012 0.000268 0.000000
+7350 782.185885 0.000012 0.000267 0.000000
+7351 782.185885 0.000012 0.000267 0.000000
+7352 782.185885 -0.000012 0.000267 0.000000
+7353 782.185885 -0.000012 0.000267 0.000000
+7354 782.185885 0.000012 0.000266 0.000000
+7355 782.185885 0.000012 0.000266 0.000000
+7356 782.185885 -0.000012 0.000265 0.000000
+7357 782.185885 0.000012 0.000266 0.000000
+7358 782.185885 -0.000021 0.000264 0.000000
+7359 782.185885 -0.000012 0.000264 0.000000
+7360 782.185885 0.000012 0.000265 0.000000
+7361 782.185885 -0.000021 0.000264 0.000000
+7362 782.185885 -0.000012 0.000263 0.000000
+7363 782.185885 0.000012 0.000263 0.000000
+7364 782.185885 0.000012 0.000262 0.000000
+7365 782.185885 0.000012 0.000262 0.000000
+7366 782.185885 -0.000012 0.000261 0.000000
+7367 782.185885 0.000011 0.000261 0.000000
+7368 782.185885 0.000011 0.000261 0.000000
+7369 782.185885 -0.000011 0.000260 0.000000
+7370 782.185885 0.000012 0.000260 0.000000
+7371 782.185885 -0.000011 0.000259 0.000000
+7372 782.185885 -0.000012 0.000259 0.000000
+7373 782.185885 -0.000012 0.000259 0.000000
+7374 782.185885 0.000012 0.000259 0.000000
+7375 782.185885 -0.000012 0.000259 0.000000
+7376 782.185885 0.000012 0.000258 0.000000
+7377 782.185885 -0.000011 0.000258 0.000000
+7378 782.185885 -0.000011 0.000258 0.000000
+7379 782.185885 -0.000012 0.000257 0.000000
+7380 782.185885 0.000011 0.000257 0.000000
+7381 782.185885 -0.000011 0.000256 0.000000
+7382 782.185885 0.000011 0.000256 0.000000
+7383 782.185885 0.000011 0.000255 0.000000
+7384 782.185885 0.000011 0.000255 0.000000
+7385 782.185885 0.000011 0.000254 0.000000
+7386 782.185885 -0.000011 0.000254 0.000000
+7387 782.185885 0.000011 0.000253 0.000000
+7388 782.185885 0.000011 0.000253 0.000000
+7389 782.185885 0.000011 0.000253 0.000000
+7390 782.185885 0.000011 0.000253 0.000000
+7391 782.185885 0.000011 0.000252 0.000000
+7392 782.185885 0.000011 0.000252 0.000000
+7393 782.185885 -0.000012 0.000252 0.000000
+7394 782.185885 -0.000011 0.000251 0.000000
+7395 782.185885 -0.000011 0.000251 0.000000
+7396 782.185885 -0.000011 0.000250 0.000000
+7397 782.185885 -0.000011 0.000250 0.000000
+7398 782.185885 -0.000011 0.000250 0.000000
+7399 782.185885 -0.000011 0.000250 0.000000
+7400 782.185885 -0.000012 0.000250 0.000000
+7401 782.185885 0.000011 0.000249 0.000000
+7402 782.185885 0.000011 0.000249 0.000000
+7403 782.185885 -0.000011 0.000248 0.000000
+7404 782.185885 -0.000011 0.000248 0.000000
+7405 782.185885 0.000011 0.000248 0.000000
+7406 782.185885 0.000011 0.000247 0.000000
+7407 782.185885 0.000011 0.000247 0.000000
+7408 782.185885 0.000011 0.000247 0.000000
+7409 782.185885 0.000011 0.000247 0.000000
+7410 782.185885 -0.000011 0.000246 0.000000
+7411 782.185885 -0.000011 0.000246 0.000000
+7412 782.185885 0.000011 0.000245 0.000000
+7413 782.185885 -0.000011 0.000245 0.000000
+7414 782.185885 -0.000012 0.000245 0.000000
+7415 782.185885 -0.000012 0.000245 0.000000
+7416 782.185885 -0.000011 0.000245 0.000000
+7417 782.185885 0.000011 0.000245 0.000000
+7418 782.185885 0.000011 0.000244 0.000000
+7419 782.185885 0.000011 0.000244 0.000000
+7420 782.185885 0.000011 0.000244 0.000000
+7421 782.185885 0.000011 0.000243 0.000000
+7422 782.185885 -0.000011 0.000243 0.000000
+7423 782.185885 -0.000011 0.000243 0.000000
+7424 782.185885 -0.000011 0.000242 0.000000
+7425 782.185885 0.000011 0.000242 0.000000
+7426 782.185885 0.000011 0.000242 0.000000
+7427 782.185885 -0.000011 0.000242 0.000000
+7428 782.185885 -0.000011 0.000241 0.000000
+7429 782.185885 -0.000011 0.000241 0.000000
+7430 782.185885 -0.000011 0.000241 0.000000
+7431 782.185885 -0.000011 0.000240 0.000000
+7432 782.185885 -0.000011 0.000240 0.000000
+7433 782.185885 0.000011 0.000240 0.000000
+7434 782.185885 0.000014 0.000239 0.000000
+7435 782.185885 -0.000011 0.000240 0.000000
+7436 782.185885 0.000019 0.000239 0.000000
+7437 782.185885 -0.000011 0.000239 0.000000
+7438 782.185885 -0.000011 0.000238 0.000000
+7439 782.185885 -0.000010 0.000238 0.000000
+7440 782.185885 0.000010 0.000237 0.000000
+7441 782.185885 -0.000010 0.000237 0.000000
+7442 782.185885 -0.000010 0.000237 0.000000
+7443 782.185885 -0.000010 0.000236 0.000000
+7444 782.185885 0.000011 0.000236 0.000000
+7445 782.185885 0.000010 0.000236 0.000000
+7446 782.185885 0.000010 0.000235 0.000000
+7447 782.185885 -0.000010 0.000235 0.000000
+7448 782.185885 -0.000010 0.000234 0.000000
+7449 782.185885 -0.000010 0.000234 0.000000
+7450 782.185885 -0.000010 0.000233 0.000000
+7451 782.185885 -0.000010 0.000233 0.000000
+7452 782.185885 -0.000010 0.000233 0.000000
+7453 782.185885 -0.000010 0.000232 0.000000
+7454 782.185885 0.000010 0.000232 0.000000
+7455 782.185885 0.000010 0.000232 0.000000
+7456 782.185885 -0.000010 0.000231 0.000000
+
+Number of molecular orbitals : 104
+Number of pi orbitals :  28
+Number of occupied pi orbitals :  3
+Number of virtual pi orbitals :  25
+Number of sigma orbitals :  76
+Number of occupied sigma orbitals :  12
+Number of virtual sigma orbitals :  58
+
+All MOs before the localization Average : 12.7890714421; Median : 12.2803413979; Variance : 30.8688973836; Standard deviation : 5.5559785262
+All MOs after the localization Average : 3.64419686923; Median : 2.94062932355; Variance : 5.79842817152; Standard deviation : 2.40799256052
+
+Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
+
+
+
+            -- 1 --   -- 2 --   -- 3 --   -- 4 --
+        1     5.18634 0.0976181 0.0724847 0.0683573
+        2     5.18643 0.0997869 0.0683573 0.0724847
+        3   0.0976181   5.08167 0.0968772  0.095685
+        4     5.08167   5.08269  0.095685 0.0968772
+        5     5.08269   5.18634 0.0995436 0.0985869
+        6   0.0997869   5.18643 0.0985869 0.0995436
+        7     7.72628   5.33708   2.13902   1.45733
+        8     9.66694   6.36655   2.16614   1.48094
+        9     10.3529   7.06034   2.02516   1.48094
+       10     13.2784   7.63973   2.02513   1.50078
+       11     14.5169   7.72628    2.1834   1.57585
+       12     11.9017   7.73656   1.76932   1.57585
+       13      15.535   7.96614    2.2569   1.60328
+       14     9.75675   8.53864    2.1834   1.60332
+       15     10.8325   8.74551   2.16614   1.61069
+       16     8.74551   8.93986   1.80865   1.61071
+       17     10.2824   8.96844   1.80864    1.6422
+       18     9.96247   9.01946   1.76932    1.6422
+       19     8.93986   9.17187    5.5093   1.76932
+       20     9.90751   9.19614   6.86165   1.76932
+       21     9.46399   9.25974    5.5093   1.80864
+       22     9.59455   9.27061   3.48554   1.80865
+       23     9.27061   9.28947   3.62587   1.82653
+       24     9.28947   9.46399   3.48554   1.82672
+       25     5.33708   9.59455   4.45139   1.82672
+       26     7.06034   9.66694   1.84306   1.84306
+       27     7.73656   9.75675   5.27909   2.02513
+       28     7.63973   9.85327   2.31555   2.02516
+       29     6.36655   9.90751   8.90666   2.10647
+       30      14.677   9.93972   2.28602   2.10649
+       31     10.4903   9.96247   3.25149   2.12072
+       32     12.7407   10.1104   8.77342   2.12078
+       33      11.816   10.2824   5.27907   2.12171
+       34     7.96614   10.3395   8.77343   2.12195
+       35      14.123   10.3529   3.62583   2.12744
+       36     13.8537   10.4113   1.82653   2.12748
+       37     12.7834   10.4301   3.52234   2.13902
+       38     11.7295   10.4903   8.51198   2.14761
+       39     9.17187   10.6556   4.45137    2.1479
+       40     9.25974   10.8325     2.286   2.15589
+       41     8.53864   10.8505   2.31557    2.1559
+       42     12.2757   10.9936   1.82672   2.16614
+       43     9.19614   11.1405   1.82672   2.16614
+       44      12.285   11.1911   4.19607    2.1834
+       45     11.3941   11.2383   3.52227    2.1834
+       46     11.2383   11.2731   3.25155    2.2569
+       47     11.1911   11.3941   8.48674     2.286
+       48     9.01946   11.7295    2.9381   2.28602
+       49     10.4301    11.816   4.46091   2.31555
+       50     10.4113   11.9017   2.96101   2.31557
+       51     9.85327   12.2707   1.48094    2.9381
+       52     10.1104   12.2757   1.48094   2.93811
+       53     12.4375    12.285   6.78853   2.94315
+       54     13.2213   12.4301   1.50078   2.94318
+       55     13.0079   12.4375   7.34264    2.9609
+       56     12.2707   12.4947   1.45733   2.96101
+       57     15.1161   12.5853   4.04244   2.97348
+       58     14.9137   12.6353   4.15722   2.97349
+       59     12.6353   12.7407    2.1559   3.25149
+       60     13.6293   12.7834   5.15483   3.25155
+       61     14.7716   12.9445   7.38509   3.48554
+       62     15.5726   13.0079   2.12748   3.48554
+       63     13.9708     13.08   4.04239   3.52227
+       64     9.93972   13.1749   5.15482   3.52234
+       65     13.1749   13.1868   4.15707   3.62583
+       66     13.3086   13.2119    2.1479   3.62587
+       67     12.5853   13.2213   8.05311   4.04239
+       68     10.9936   13.2784   7.07367   4.04244
+       69       13.08   13.3086   2.97349   4.15707
+       70     15.8367   13.3774   7.34269   4.15722
+       71     15.1514   13.6293   2.12195   4.19607
+       72     10.3395   13.8537    2.9609   4.23708
+       73     8.96844   13.9708   4.23708   4.45137
+       74     16.4956   13.9876   2.12078   4.45139
+       75     13.1868   14.0991   2.97348   4.46091
+       76     13.3774    14.123   2.94318    4.4612
+       77     12.4947   14.1931   2.14761   4.57016
+       78     12.9445   14.5169   2.93811   5.15482
+       79     14.1931    14.677   2.10647   5.15483
+       80     11.1405   14.7716   7.29453   5.27907
+       81     10.6556   14.9137   2.10649   5.27909
+       82     14.0991   15.1161   2.12072    5.5093
+       83     15.2561   15.1514   2.12744    5.5093
+       84      16.264   15.2561    7.0737   6.78834
+       85     12.4301    15.535   8.05267   6.78853
+       86     18.4223   15.5726    1.6422   6.86165
+       87     13.2119   15.8367   2.12171   7.07367
+       88     11.2731   16.0561   1.61071    7.0737
+       89     19.1701    16.264   1.60332   7.29429
+       90     13.9876   16.4956    4.4612   7.29453
+       91     18.5154   16.7555    1.6422   7.34264
+       92     10.8505   18.4223   1.60328   7.34269
+       93     19.1384   18.5154   8.03386   7.38509
+       94     16.7555   19.1384   1.57585    7.9062
+       95     20.4351   19.1701   7.29429   7.90622
+       96     25.6246   19.9068   6.78834   8.03386
+       97     16.0561   20.4351   2.15589   8.05267
+       98     24.0809   23.8824   4.57016   8.05311
+       99     28.4196   24.0809   1.57585    8.1281
+      100     19.9068   25.6246   1.61069   8.48674
+      101     32.7884   27.6448   7.90622   8.51198
+      102     27.6448   28.4196   2.94315   8.77342
+      103     23.8824   32.7884    8.1281   8.77343
+      104      33.984    33.984    7.9062   8.90666
+
+
+Occupied orbitals :  Number of molecular orbitals : 15
+Occupied orbitals before localization Average : 10.7246073689; Median : 9.96246856898; Variance : 4.76852042161; Standard deviation : 2.18369421431
+Occupied orbitals after localization Average : 2.81209831019; Median : 2.16614172541; Variance : 2.76872900708; Standard deviation : 1.66394982108
+
+
+Core orbitals :  Number of molecular orbitals : 6
+Core orbitalses before localization :  Average : 11.2405228245; Median : 11.1272935327; Variance : 6.18776099006; Standard deviation : 2.48752105319
+Core orbitals after localization :  Average : 2.051360763; Median : 2.08209120854; Variance : 0.0238434141109; Standard deviation : 0.154413128039
+
+
+Valence orbitals :  Number of molecular orbitals : 9
+Valence orbitals before localization :  Average : 10.3806637318; Median : 9.90751398072; Variance : 4.14484917241; Standard deviation : 2.03589026532
+Valence rbitals after localization :  Average : 3.31925667498; Median : 2.18339939702; Variance : 4.10697160894; Standard deviation : 2.02656645806
+
+
+Virtual orbitals :  Number of molecular orbitals : 89
+Virtual orbitals before localization :  Average : 13.1370148252; Median : 12.5852795145; Variance : 34.5230933723; Standard deviation : 5.87563557177
+Virtual orbitals after localization :  Average : 3.78443819941; Median : 2.97348487431; Variance : 6.20840518474; Standard deviation : 2.49166714967
+
++ qp set_file pyrimidine.localized
++ case $1 in
++ [[ -d pyrimidine.localized ]]
++ ezfio set_file pyrimidine.localized
++ case $1 in
++ shift
++ _ezfio_set_file pyrimidine.localized
++ _require_first_argument pyrimidine.localized
++ [[ -z pyrimidine.localized ]]
++ return 0
++ [[ ! -d pyrimidine.localized ]]
++ export EZFIO_FILE=pyrimidine.localized
++ EZFIO_FILE=pyrimidine.localized
++ _ezfio_info 'Set file pyrimidine.localized'
++ :
++ return 0
++ qp set determinants n_states 1
++ case $1 in
++ ezfio set determinants n_states 1
++ case $1 in
++ shift
++ _ezfio_set determinants n_states 1
++ _require_ezfio_file
++ [[ -z pyrimidine.localized ]]
++ [[ ! -d pyrimidine.localized ]]
++ _require_first_argument determinants n_states 1
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_states 1
++ [[ -z n_states ]]
++ [[ -z 1 ]]
++ _ezfio_py set determinants n_states
++ echo 1
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
++ return 0
++ qp set determinants read_wf False
++ case $1 in
++ ezfio set determinants read_wf False
++ case $1 in
++ shift
++ _ezfio_set determinants read_wf False
++ _require_ezfio_file
++ [[ -z pyrimidine.localized ]]
++ [[ ! -d pyrimidine.localized ]]
++ _require_first_argument determinants read_wf False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants read_wf False
++ [[ -z read_wf ]]
++ [[ -z False ]]
++ echo False
++ _ezfio_py set determinants read_wf
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
++ return 0
++ qp set determinants s2_eig False
++ case $1 in
++ ezfio set determinants s2_eig False
++ case $1 in
++ shift
++ _ezfio_set determinants s2_eig False
++ _require_ezfio_file
++ [[ -z pyrimidine.localized ]]
++ [[ ! -d pyrimidine.localized ]]
++ _require_first_argument determinants s2_eig False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants s2_eig False
++ [[ -z s2_eig ]]
++ [[ -z False ]]
++ _ezfio_py set determinants s2_eig
++ echo False
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
++ return 0
++ qp set determinants n_det_max 1e8
++ case $1 in
++ ezfio set determinants n_det_max 1e8
++ case $1 in
++ shift
++ _ezfio_set determinants n_det_max 1e8
++ _require_ezfio_file
++ [[ -z pyrimidine.localized ]]
++ [[ ! -d pyrimidine.localized ]]
++ _require_first_argument determinants n_det_max 1e8
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_det_max 1e8
++ [[ -z n_det_max ]]
++ [[ -z 1e8 ]]
++ echo 1e8
++ _ezfio_py set determinants n_det_max
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
++ return 0
++ qp run fci
++ case $1 in
++ which qp_run
++ [[ 0 -eq 0 ]]
++ COMMAND='qp_$@'
++ eval 'qp_$@' pyrimidine.localized
+++ qp_run fci pyrimidine.localized
+ 0.02 %  in                     1 seconds 
+                                                                           
50.00 %  in                     9 seconds 
+                                                                           
16.67 %  in                     7 seconds 
+                                                                           
 9.09 %  in                     8 seconds 
+                                                                           
 4.76 %  in                     7 seconds 
+                                                                           
 2.44 %  in                     6 seconds 
+                                                                           
 1.23 %  in                     6 seconds 
+                                                                           
 0.62 %  in                     7 seconds 
+                                                                           
 0.31 %  in                     7 seconds 
+                                                                           
 0.16 %  in                     7 seconds 
+                                                                           
 0.08 %  in                     6 seconds 
+                                                                           
 0.04 %  in                     7 seconds 
+                                                                           
 0.02 %  in                     9 seconds 
+                                                                           
 0.01 %  in                     8 seconds 
+10.45 %  in                    18 seconds 
+                                                                           
 0.00 %  in                     7 seconds 
+ 4.58 %  in                    17 seconds 
+                                                                           
\ No newline at end of file
diff --git a/pyrrole/cc-pvdz/pyrrole.localized.nofci.out b/pyrrole/cc-pvdz/pyrrole.localized.nofci.out
new file mode 100644
index 0000000..66d0e64
--- /dev/null
+++ b/pyrrole/cc-pvdz/pyrrole.localized.nofci.out
@@ -0,0 +1,591 @@
+Date: 05/12/2020 15:34:35
+===============
+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 : pyrrole.localized
+
+
+Task server running : tcp://172.28.0.62:41279
+* mo_num                                                        95
+.. >>>>> [ IO READ: mo_class ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010887 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.033183  s ] [ CPU  TIME:       2.173359  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.010887 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.035175  s ] [ CPU  TIME:       2.299192  s ] <<<<< ..
+ 
+* N_int                                                          2
+ MO map initialized:               10399080
+.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011093 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.039215  s ] [ CPU  TIME:       2.563368  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011093 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.049756  s ] [ CPU  TIME:       3.279700  s ] <<<<< ..
+ 
+ AO map initialized :               12753775
+.. >>>>> [ IO READ: ao_power ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011353 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.056508  s ] [ CPU  TIME:       3.730015  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011383 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.060083  s ] [ CPU  TIME:       3.970083  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_expo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011421 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.079170  s ] [ CPU  TIME:       5.253501  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_coef ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011467 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.097991  s ] [ CPU  TIME:       6.509082  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011646 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.102976  s ] [ CPU  TIME:       6.846439  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.011646 GB ] [ VIRT MEM :       4.861897 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.104329  s ] [ CPU  TIME:       6.938780  s ] <<<<< ..
+ 
+ Providing the AO integrals
+.. >>>>> [ IO READ: nucl_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013119 GB ] [ VIRT MEM :       5.006584 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.251189  s ] [ CPU  TIME:      16.449302  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_label ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013256 GB ] [ VIRT MEM :       5.006584 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.254966  s ] [ CPU  TIME:      16.706459  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.013283 GB ] [ VIRT MEM :       5.006584 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.269458  s ] [ CPU  TIME:      17.682634  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       0.013294 GB ] [ VIRT MEM :       5.006584 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       0.272475  s ] [ CPU  TIME:      17.888549  s ] <<<<< ..
+ 
+
+Nuclear Coordinates (Angstroms)
+===============================
+
+================ ============ ============ ============ ============
+      Atom          Charge          X            Y            Z 
+================ ============ ============ ============ ============
+C                    6.000000     0.000000     1.121457     0.331670
+C                    6.000000     0.000000    -1.121457     0.331670
+C                    6.000000     0.000000     0.712108    -0.981660
+C                    6.000000     0.000000    -0.712108    -0.981660
+N                    7.000000     0.000000     0.000000     1.116217
+H                    1.000000     0.000000     0.000000     2.118071
+H                    1.000000     0.000000     2.104265     0.766408
+H                    1.000000     0.000000    -2.104265     0.766408
+H                    1.000000     0.000000     1.358539    -1.840675
+H                    1.000000     0.000000    -1.358539    -1.840675
+================ ============ ============ ============ ============
+
+ Sorting the map
+ AO integrals provided:
+  Size of AO map :            79.6760711669922      MB
+  Number of AO integrals :               6724568
+  cpu  time :   256.912249000000      s
+  wall time :   4.11916089057922      s  ( x    62.3700447310942       )
+ 
+ AO -> MO integrals transformation
+ ---------------------------------
+ 
+ Read  mo_coef
+.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.098827 GB ] [ VIRT MEM :       5.154263 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       4.248511  s ] [ CPU  TIME:     264.317831  s ] <<<<< ..
+ 
+ Buffers :    29.57607     MB / core
+   5.000000     % in    4.13512706756592      s   116.679328918457      MB
+ Molecular integrals provided:
+  Size of MO map              116.702827453613      MB
+  Number of MO integrals:                6098072
+  cpu  time :   320.764738000000      s
+  wall time :   5.08996415138245      s  ( x    63.0190564137627      )
+.. >>>>> [ IO READ: n_states ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.701355 GB ] [ VIRT MEM :       5.826534 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       9.329487  s ] [ CPU  TIME:     585.734179  s ] <<<<< ..
+ 
+ * mo_label          Natural
+.. >>>>> [ IO READ: read_wf ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       0.701355 GB ] [ VIRT MEM :       5.826534 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       9.340922  s ] [ CPU  TIME:     586.544630  s ] <<<<< ..
+ 
+* Number of determinants                                         1
+* Dimension of the psi arrays                             83884245
+.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.326447 GB ] [ VIRT MEM :       6.451538 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       9.823631  s ] [ CPU  TIME:     598.515134  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       1.326447 GB ] [ VIRT MEM :       6.451538 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:       9.824252  s ] [ CPU  TIME:     598.515594  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.826271 GB ] [ VIRT MEM :       8.951542 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.196006  s ] [ CPU  TIME:     601.878849  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       3.826511 GB ] [ VIRT MEM :       8.951542 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.265844  s ] [ CPU  TIME:     605.617834  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: selection_factor ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.826511 GB ] [ VIRT MEM :       8.951542 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.266633  s ] [ CPU  TIME:     605.674935  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.827000 GB ] [ VIRT MEM :      11.451546 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.267774  s ] [ CPU  TIME:     605.749628  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: s2_eig ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.836567 GB ] [ VIRT MEM :      11.463287 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.270005  s ] [ CPU  TIME:     605.905994  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: variance_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.836567 GB ] [ VIRT MEM :      11.463287 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.270776  s ] [ CPU  TIME:     605.961304  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.836567 GB ] [ VIRT MEM :      11.463287 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.272631  s ] [ CPU  TIME:     606.093096  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       3.836567 GB ] [ VIRT MEM :      11.463287 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.273477  s ] [ CPU  TIME:     606.153536  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.550022 GB ] [ VIRT MEM :      13.351082 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.755983  s ] [ CPU  TIME:     635.799028  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.550022 GB ] [ VIRT MEM :      13.351082 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.785357  s ] [ CPU  TIME:     636.444840  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.552906 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.813646  s ] [ CPU  TIME:     638.330027  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.552906 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.814874  s ] [ CPU  TIME:     638.416136  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553539 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.842810  s ] [ CPU  TIME:     639.137402  s ] <<<<< ..
+ 
+ Providing the one-electron integrals
+.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553539 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.845012  s ] [ CPU  TIME:     639.291690  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.863699  s ] [ CPU  TIME:     640.600928  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.864586  s ] [ CPU  TIME:     640.663361  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.876727  s ] [ CPU  TIME:     641.511509  s ] <<<<< ..
+ 
+ Read  n_states_diag
+.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.877556  s ] [ CPU  TIME:     641.569806  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.877919  s ] [ CPU  TIME:     641.595676  s ] <<<<< ..
+ 
+* Nuclear repulsion energy                           161.2755758544908    
+.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       4.553722 GB ] [ VIRT MEM :      13.417301 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      13.888063  s ] [ CPU  TIME:     642.304265  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_max ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241173 GB ] [ VIRT MEM :      18.104820 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.853744  s ] [ CPU  TIME:     657.700167  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241173 GB ] [ VIRT MEM :      18.104820 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.854423  s ] [ CPU  TIME:     657.700658  s ] <<<<< ..
+ 
+* Target maximum memory (GB)                                  2000
+.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241173 GB ] [ VIRT MEM :      18.104820 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.862154  s ] [ CPU  TIME:     657.701327  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.241402 GB ] [ VIRT MEM :      18.104820 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      17.880758  s ] [ CPU  TIME:     657.743025  s ] <<<<< ..
+ 
+* Energy of state    1                              -208.8274218713062    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             1
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             1
+* Number of unique alpha determinants                            1
+.. >>>>> [ IO READ: weight_selection ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241856 GB ] [ VIRT MEM :      23.105091 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      19.391119  s ] [ CPU  TIME:     675.415385  s ] <<<<< ..
+ 
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241856 GB ] [ VIRT MEM :      23.105091 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      19.392048  s ] [ CPU  TIME:     675.481080  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: h0_type ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.241856 GB ] [ VIRT MEM :      26.230099 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      19.393664  s ] [ CPU  TIME:     675.594757  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.241856 GB ] [ VIRT MEM :      26.230099 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      19.394061  s ] [ CPU  TIME:     675.622871  s ] <<<<< ..
+ 
+* Number of generators                                           1
+ 
+.. >>>>> [ RES  MEM :       9.241856 GB ] [ VIRT MEM :      26.230099 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      19.394441  s ] [ CPU  TIME:     675.649990  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+* Number of comb teeth                                           1
+* Number of core     MOs                                         5
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -208.8274218713062    
+* Estimated memory/thread (Gb)                      0.1490116119384766E-06
+* Number of virtual  MOs                                         0
+* Number of active   MOs                                        90
+ Active MOs:
+           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
+* Number of inactive MOs                                         0
+.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243923 GB ] [ VIRT MEM :      33.105217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      27.742959  s ] [ CPU  TIME:     693.195663  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pruning ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243248 GB ] [ VIRT MEM :      33.105217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      28.267419  s ] [ CPU  TIME:     706.441915  s ] <<<<< ..
+ 
+ 
+.. >>>>> [ RES  MEM :       9.243248 GB ] [ VIRT MEM :      33.105217 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.242338  s ] [ CPU  TIME:     737.253411  s ] <<<<< ..
+ 
+* Number of generators                                           1
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Saved determinants                                             5
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.243279 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.351993  s ] [ CPU  TIME:     739.226604  s ] <<<<< ..
+ 
+* Number of selectors                                            1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                -0.2250047640542216E-02
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -208.82742187
+# PT2            -0.62735499     0.00000000
+# rPT2           -0.53132500     0.00000000
+#
+# E+PT2        -209.45477687     0.00000000
+# E+rPT2       -209.35874687     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -208.827421871306     
+ Variance        =    2.29443166924782     
+ PT norm         =   0.425131536683903     
+ PT2             =  -0.627354994846997     
+ rPT2            =  -0.531325001786831     
+ E+PT2            =   -209.454776866153       +/-   0.000000000000000E+000
+ E+rPT2           =   -209.358746873093       +/-   0.000000000000000E+000
+ 
+ -----
+.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243279 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.353807  s ] [ CPU  TIME:     739.356784  s ] <<<<< ..
+ 
+ Energy components
+ =================
+ 
+ Vnn  : Nucleus-Nucleus   potential energy
+ Ven  : Electron-Nucleus  potential energy
+ Vee  : Electron-Electron potential energy
+ Vecp : Potential energy of the pseudo-potentials
+ T    : Electronic kinetic energy
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    161.275575854491     
+ Ven  =   -810.058171854217     
+ Vee  =    231.185390032182     
+ Vecp =   0.000000000000000E+000
+ T    =    208.769784096238     
+ 
+ 
+.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243313 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.422851  s ] [ CPU  TIME:     744.241434  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243313 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.440649  s ] [ CPU  TIME:     745.494459  s ] <<<<< ..
+ 
+.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
+ 
+.. >>>>> [ RES  MEM :       9.243313 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      32.444051  s ] [ CPU  TIME:     745.729192  s ] <<<<< ..
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :       9.243729 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      36.448316  s ] [ CPU  TIME:     792.230391  s ] <<<<< ..
+ 
+* Energy of state    1                              -208.8586920981080    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                             5
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                             5
+* Number of unique alpha determinants                            5
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :       9.243900 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      38.005236  s ] [ CPU  TIME:     813.122551  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :       9.243900 GB ] [ VIRT MEM :      33.105221 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      38.005621  s ] [ CPU  TIME:     813.150804  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -208.8586920981080    
+ 
+.. >>>>> [ RES  MEM :      12.681313 GB ] [ VIRT MEM :      36.542732 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      42.713541  s ] [ CPU  TIME:     844.626383  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      12.681313 GB ] [ VIRT MEM :      36.542732 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      42.713859  s ] [ CPU  TIME:     844.626650  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* Number of tasks                                                5
+* Number of fragmented tasks                                     0
+* Number of threads for PT2                                     72
+* Memory (Gb)                                       0.4932375065982342E-02
+========== ================= =========== =============== =============== =================
+ Samples        Energy        Stat. Err     Variance          Norm          Seconds      
+========== ================= =========== =============== =============== =================
+         4   -209.4465648759    0.00        2.1886356982    0.1668771052      0.3555          
+========== ================= =========== =============== =============== =================
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      12.681423 GB ] [ VIRT MEM :      36.542732 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      53.316815  s ] [ CPU  TIME:     891.563196  s ] <<<<< ..
+ 
+* Number of generators                                           5
+ 
+.. >>>>> [ RES  MEM :      12.681423 GB ] [ VIRT MEM :      36.542732 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      53.317115  s ] [ CPU  TIME:     891.563447  s ] <<<<< ..
+ 
+* Number of selectors                                            5
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+* Correlation ratio                                 0.5633765253928816E-01
+ 
+Summary at N_det =            5
+-----------------------------------
+ 
+# ============ =============================
+                     State      1
+# ============ =============================
+# E            -208.85869210
+# PT2            -0.58787278     0.00000000
+# rPT2           -0.50380008     0.00000000
+#
+# E+PT2        -209.44656488     0.00000000
+# E+rPT2       -209.36249218     0.00000000
+# ============ =============================
+ 
+ N_det             =            5
+ N_states          =            1
+ 
+ * State            1
+ < S^2 >         =   0.000000000000000E+000
+ E               =   -208.858692098108     
+ Variance        =    2.18863569816802     
+ PT norm         =   0.408505942664104     
+ PT2             =  -0.587872777760325     
+ rPT2            =  -0.503800078984026     
+ E+PT2            =   -209.446564875868       +/-   0.000000000000000E+000
+ E+rPT2           =   -209.362492177092       +/-   0.000000000000000E+000
+ 
+ -----
+ Energy components
+ =================
+ 
+ State            1
+ ---------
+ 
+ Vnn  =    161.275575854491     
+ Ven  =   -810.098481001099     
+ Vee  =    231.139558416770     
+ Vecp =   0.000000000000000E+000
+ T    =    208.824654631730     
+ 
+ 
+
+Extrapolated energies
+------------------------
+
+ 
+ State            1
+ 
+ =========== ===================
+ minimum PT2 Extrapolated energy
+ =========== ===================
+    -0.5313       -209.43104403
+ =========== ===================
+ 
+ Diagonalization of H using Lapack
+ 
+.. >>>>> [ RES  MEM :      12.681431 GB ] [ VIRT MEM :      36.542732 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      58.566114  s ] [ CPU  TIME:     943.080786  s ] <<<<< ..
+ 
+* Energy of state    1                              -208.8922658105512    
+* S^2 of state    1                                  0.000000000000000    
+* Saved determinants                                            10
+--------------------------------------------------------------------------------
+* Number of unique beta determinants                            10
+* Number of unique alpha determinants                           10
+ Using pt2-matching weight in selection
+ # PT2 weight    1.000000    
+ # Total weight    1.000000    
+ 
+.. >>>>> [ RES  MEM :      12.681610 GB ] [ VIRT MEM :      36.542770 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      60.116950  s ] [ CPU  TIME:     963.723990  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      12.681610 GB ] [ VIRT MEM :      36.542770 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      60.117333  s ] [ CPU  TIME:     963.752132  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
+* PT2 Energy denominator                            -208.8922658105512    
+ 
+.. >>>>> [ RES  MEM :      12.681610 GB ] [ VIRT MEM :      36.542770 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      62.756845  s ] [ CPU  TIME:     993.173138  s ] <<<<< ..
+ 
+* Number of generators                                          10
+ 
+.. >>>>> [ RES  MEM :      12.681610 GB ] [ VIRT MEM :      36.542770 GB ] <<<<< ..
+.. >>>>> [ WALL TIME:      62.757131  s ] [ CPU  TIME:     993.173384  s ] <<<<< ..
+ 
+* Number of selectors                                           10
+* Number of comb teeth                                           1
+* pt2_n_tasks_max                                                1
diff --git a/pyrrole/cc-pvdz/pyrrole.mo b/pyrrole/cc-pvdz/pyrrole.mo
new file mode 100644
index 0000000..1b617eb
--- /dev/null
+++ b/pyrrole/cc-pvdz/pyrrole.mo
@@ -0,0 +1,9502 @@
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+]
diff --git a/pyrrole/cc-pvdz/slurm-508625.out b/pyrrole/cc-pvdz/slurm-508625.out
new file mode 100644
index 0000000..15b1111
--- /dev/null
+++ b/pyrrole/cc-pvdz/slurm-508625.out
@@ -0,0 +1,8324 @@
++ INPUT=pyrrole
++ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
+++ QP_ROOT=/NOT/FOUND
+++ case "$(ps -p $$ -ocomm=)" in
++++ ps -p 14940 -ocomm=
++++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
+++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
++++ cd /users/p18005/veril/tmpdir/qp2
++++ pwd -P
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
+++ WD=/users/p18005/veril/tmpdir/Ec/pyrrole/cc-pvdz
+++ cd /tmpdir/veril/qp2/etc
+++ for SCRIPT in '*.rc'
+++ source 00.qp_root.rc
++++ export QP_ROOT=/tmpdir/veril/qp2
++++ QP_ROOT=/tmpdir/veril/qp2
+++ for SCRIPT in '*.rc'
+++ source autocomplete.rc
+++++ ps -p 14940 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ for SCRIPT in '*.rc'
+++ source configure.rc
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 14940 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ complete -F _configure_Complete configure
+++ for SCRIPT in '*.rc'
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 14940 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for SCRIPT in '*.rc'
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 14940 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for SCRIPT in '*.rc'
+++ source libraries.rc
++++ QP_LIB=
+++ for SCRIPT in '*.rc'
+++ source local.rc
+++ for SCRIPT in '*.rc'
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for SCRIPT in '*.rc'
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ for SCRIPT in '*.rc'
+++ source paths.rc
++++ QP_PYTHON=
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 14940 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source irpf90.rc
+++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 14940 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ninja.rc
+++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++++ NINJA=/tmpdir/veril/qp2/bin/ninja
++++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
++++ source ocaml.rc
+++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
++++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++++ eval 'value_1=${PYTHONPATH}'
++++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
+++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
+++++ eval 'value_1=${PATH}'
++++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
+++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
+++++ eval 'value_1=${LD_LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
+++++ eval 'value_1=${LIBRARY_PATH}'
++++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
+++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
+++++ eval 'value_1=${C_INCLUDE_PATH}'
++++++ value_1=/tmpdir/veril/qp2/include:
+++++ [[ -z /tmpdir/veril/qp2/include: ]]
+++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ for SCRIPT in '*.rc'
+++ source qp.rc
+++++ ps -p 14940 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
++++ source /tmpdir/veril/qp2/etc/ezfio.rc
+++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++++ ps -p 14940 -ocomm=
++++++ [[ slurm_script == \z\s\h ]]
+++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++++ complete -F _qp_Complete qp
+++ cd /users/p18005/veril/tmpdir/Ec/pyrrole/cc-pvdz
+++ [[ -z /tmpdir/veril/qp2 ]]
++ set -e
++ ./localize.sh pyrrole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrrole
+
+Orbital localization
+
+Method : Boys_er
+Separation type : Sigma/pi
+Max number of iterations : 1000000
+cc : 1e-05
+epsilon : 1.
+charge : 0
+Rotation pre angle : 0.001
+
+Criterion max_angle norm_angle average_angle
+
+Orbital lists:
+Core: [1,2,3,4,5,]
+Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,]
+Virtual: [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,]
+Sigma occ: [6,7,8,9,10,11,12,13,15,16,]
+Pi occ: [14,17,18,]
+Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,33,36,37,40,41,45,46,49,50,51,52,53,54,56,57,59,60,61,63,64,65,67,69,71,74,75,76,77,79,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,]
+Pi vir: [19,20,31,34,35,38,39,42,43,44,47,48,55,58,62,66,68,70,72,73,78,80,]
+
+0 15.734434 0.784685 1.109893 0.002220
+1 24.714188 0.784681 0.031012 0.000062
+2 24.717382 -0.015376 0.022112 0.000044
+3 24.720576 0.015374 0.004022 0.000008
+4 24.720743 -0.002144 0.002643 0.000005
+5 24.720806 -0.001344 0.001837 0.000004
+6 24.720826 -0.001224 0.000616 0.000001
+7 24.720830 -0.000338 0.000388 0.000001
+8 24.720832 -0.000197 0.000270 0.000001
+9 24.720832 0.000182 0.000078 0.000000
+10 24.720832 -0.000047 0.000042 0.000000
+11 24.720832 0.000030 0.000001 0.000000
+12 24.720832 0.000001 0.000000 0.000000
+0 9.288923 -0.784980 4.337223 0.004337
+1 12.024815 -0.784819 4.039866 0.004040
+2 17.836966 0.784080 3.761877 0.003762
+3 19.579636 0.784406 3.679213 0.003679
+4 20.655955 0.783893 3.495893 0.003496
+5 22.413624 -0.781751 3.266796 0.003267
+6 25.958245 -0.751786 3.045375 0.003045
+7 29.273627 -0.746484 2.845037 0.002845
+8 33.213056 0.659647 2.912842 0.002913
+9 33.407121 -0.712579 2.725713 0.002726
+10 35.049346 0.660965 2.562888 0.002563
+11 38.873495 -0.581439 2.499028 0.002499
+12 40.967375 0.625327 2.380084 0.002380
+13 45.082029 0.549614 2.232090 0.002232
+14 47.080675 0.539538 2.029487 0.002029
+15 48.082752 -0.499989 1.882811 0.001883
+16 49.020195 0.455532 1.747356 0.001747
+17 49.601510 -0.416500 1.694543 0.001695
+18 50.794703 0.444922 1.649162 0.001649
+19 54.537675 -0.368407 1.529800 0.001530
+20 54.994660 0.326716 1.445184 0.001445
+21 55.452845 0.322179 1.344431 0.001344
+22 56.168687 0.314562 1.263673 0.001264
+23 58.423859 0.276615 1.236485 0.001236
+24 60.644852 -0.285315 1.152653 0.001153
+25 61.242456 0.275238 1.084202 0.001084
+26 61.808364 0.247241 1.050482 0.001050
+27 64.256995 -0.234562 0.973456 0.000973
+28 65.076697 -0.212274 0.941375 0.000941
+29 65.936701 -0.204769 0.884364 0.000884
+30 66.278663 -0.200608 0.852015 0.000852
+31 67.547194 -0.187814 0.825122 0.000825
+32 69.242211 -0.186949 0.791182 0.000791
+33 69.559842 0.170346 0.763026 0.000763
+34 72.068662 -0.169040 0.718331 0.000718
+35 72.715713 0.165776 0.673200 0.000673
+36 74.871842 0.157298 0.632413 0.000632
+37 75.548028 0.152731 0.586895 0.000587
+38 76.287557 -0.135107 0.553413 0.000553
+39 76.908572 -0.131494 0.515157 0.000515
+40 78.095406 0.120878 0.488803 0.000489
+41 78.406466 -0.112033 0.468875 0.000469
+42 78.537222 0.110091 0.441598 0.000442
+43 78.654505 0.103518 0.420109 0.000420
+44 78.914547 0.100976 0.391629 0.000392
+45 79.260982 -0.099290 0.367658 0.000368
+46 79.566845 -0.092418 0.339785 0.000340
+47 79.620418 -0.088623 0.312750 0.000313
+48 79.944817 0.087746 0.288770 0.000289
+49 80.023118 0.084446 0.258186 0.000258
+50 80.072440 0.071141 0.236541 0.000237
+51 80.196955 0.058586 0.222955 0.000223
+52 80.312955 0.055266 0.210226 0.000210
+53 80.346164 0.054729 0.195968 0.000196
+54 80.463091 -0.052642 0.183258 0.000183
+55 80.558234 -0.050535 0.167543 0.000168
+56 80.576527 -0.049786 0.153371 0.000153
+57 80.703540 0.038312 0.142237 0.000142
+58 80.836613 -0.038201 0.131571 0.000132
+59 80.852886 0.037949 0.120536 0.000121
+60 80.863001 0.030489 0.112553 0.000113
+61 80.868054 -0.026087 0.106803 0.000107
+62 80.874684 0.024906 0.100281 0.000100
+63 80.901004 -0.024797 0.094017 0.000094
+64 80.922514 0.023980 0.087714 0.000088
+65 80.944184 -0.022350 0.081697 0.000082
+66 80.971358 0.021279 0.075694 0.000076
+67 80.976815 0.021441 0.069282 0.000069
+68 81.000299 0.020864 0.062598 0.000063
+69 81.014868 0.015580 0.058522 0.000059
+70 81.020207 0.014729 0.054562 0.000055
+71 81.026268 0.013916 0.050860 0.000051
+72 81.030691 0.013407 0.047186 0.000047
+73 81.035214 0.013057 0.043250 0.000043
+74 81.037032 0.012898 0.039097 0.000039
+75 81.051010 0.012043 0.035162 0.000035
+76 81.057116 -0.011846 0.031265 0.000031
+77 81.060648 0.011657 0.026239 0.000026
+78 81.068105 0.008795 0.023014 0.000023
+79 81.069252 -0.006654 0.021195 0.000021
+80 81.069755 0.006866 0.018836 0.000019
+81 81.070020 -0.006152 0.016848 0.000017
+82 81.071440 0.005747 0.014732 0.000015
+83 81.072966 0.004194 0.013510 0.000014
+84 81.073563 0.003992 0.012367 0.000012
+85 81.074352 0.003605 0.011379 0.000011
+86 81.074467 -0.003192 0.010431 0.000010
+87 81.074576 -0.003117 0.009540 0.000010
+88 81.074901 -0.002931 0.008575 0.000009
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+
+Number of molecular orbitals : 95
+Number of pi orbitals :  25
+Number of occupied pi orbitals :  3
+Number of virtual pi orbitals :  22
+Number of sigma orbitals :  70
+Number of occupied sigma orbitals :  10
+Number of virtual sigma orbitals :  55
+
+All MOs before the localization Average : 13.0547459522; Median : 12.1418787799; Variance : 40.098486279; Standard deviation : 6.33233655762
+All MOs after the localization Average : 3.68047546945; Median : 2.94273643863; Variance : 6.0779455849; Standard deviation : 2.46534897832
+
+Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
+
+
+
+           -- 1 --   -- 2 --   -- 3 --   -- 4 --
+       1   0.0704648 0.0704648 0.0704657 0.0704657
+       2     4.58919   1.91037 0.0976529 0.0976522
+       3     4.58911   1.91076 0.0976522 0.0976529
+       4     1.91037   4.58911 0.0976686 0.0976679
+       5     1.91076   4.58919 0.0976679 0.0976686
+       6     6.24795   6.05252   2.07916   1.40549
+       7     9.70115   6.16728   2.22111   1.44726
+       8     10.6918   6.24795    2.2805   1.44727
+       9     12.9784   6.53504   1.84878   1.46791
+      10     12.8664    6.5928   2.07889   1.46793
+      11     10.8534   7.10208   2.23045   1.56958
+      12     9.85498    7.2358   2.23261   1.56962
+      13     9.28542   7.32873   1.85829    1.5961
+      14     6.16728   7.36701   2.28205   1.59613
+      15     7.59337   7.53437   1.85848   1.60989
+      16      7.2358   7.59337   4.14561   1.60992
+      17     8.20882   7.73379   6.11291    1.6125
+      18     9.16874   8.20882   6.11291   1.61278
+      19     8.27287   8.27287   8.57793   1.63106
+      20     7.53437   8.59031   3.52167   1.63107
+      21     6.53504   8.87226   5.59904   1.84878
+      22     6.05252    8.9191   8.40155   1.85137
+      23     7.36701   9.16874   3.47064   1.85139
+      24     7.32873   9.28542   8.57798   1.85829
+      25     9.57891   9.53624   2.28451   1.85848
+      26     13.6387   9.57891    3.4707   1.86933
+      27     7.73379   9.61964    4.9956   1.86933
+      28     14.5338   9.65484    3.5216   1.88371
+      29     13.9326   9.70115   2.28446   1.92597
+      30     12.1215   9.70782   3.31828   1.92604
+      31     7.10208    9.7815   4.99561   2.07889
+      32     9.53624   9.85498    3.2852   2.07916
+      33     11.1781   9.96894   3.31828   2.10371
+      34     12.1706   10.0306   3.28522   2.10371
+      35      10.031    10.031   8.40154   2.18524
+      36     9.65484   10.0706   1.85139   2.18527
+      37     9.70782   10.6679   1.85137   2.22111
+      38      8.9191   10.6918   1.86933   2.22336
+      39      6.5928   10.7518   1.88371   2.23045
+      40     12.9132   10.8534   1.86933   2.23261
+      41     10.0306   10.9955    4.4837    2.2805
+      42     8.59031   11.1781   8.95349   2.28205
+      43     9.61964   11.3783   6.54617   2.28446
+      44     10.6679     11.66    6.5178   2.28451
+      45      9.7815   11.7139   1.92597   2.32688
+      46     9.96894    11.998   6.51798    2.9243
+      47     12.3155   12.1215   7.78835    2.9243
+      48      11.998   12.1419    4.3502   2.94274
+      49     12.3083   12.1706   1.46793   2.94279
+      50     10.9955   12.2467   6.71483   2.95832
+      51     15.8155   12.3013   1.60992   2.95833
+      52     13.8179   12.3083   1.59613   2.97391
+      53     13.7472   12.3155   2.22336   2.97396
+      54       11.66   12.8464   4.34621    3.2852
+      55     8.87226   12.8664   6.54634   3.28522
+      56     12.2467   12.9132   2.94279   3.31828
+      57     16.9417   12.9784   6.62187   3.31828
+      58     10.0706   12.9823   1.40549   3.47064
+      59     11.3783   13.6387   2.97391    3.4707
+      60     11.7139   13.7472   1.46791    3.5216
+      61     15.2745   13.7586   8.95381   3.52167
+      62     14.5307   13.8179   6.62186   4.14561
+      63     10.7518   13.9326    1.5961   4.34621
+      64     12.9823   14.3034   2.10371   4.34625
+      65     12.3013   14.5307    2.9243   4.34985
+      66     12.1419   14.5338   7.78834    4.3502
+      67     14.3034   14.6152   1.60989   4.44426
+      68     13.7586   14.6646   2.94274    4.4837
+      69     17.2454   14.8578    2.9243    4.4838
+      70     15.6492   15.2415   1.92604    4.9956
+      71     15.2415   15.2745   1.56962   4.99561
+      72     18.0037   15.4864   4.44426   5.59904
+      73     14.8578   15.6492   4.34985   6.11291
+      74     14.6152   15.8155   2.32688   6.11291
+      75     15.9849   15.9849    1.6125    6.5178
+      76      18.353   16.9417   1.61278   6.51798
+      77     20.1052   17.2454   2.97396   6.54617
+      78     12.8464   17.7311   1.56958   6.54634
+      79     17.7311   17.9371   2.95832   6.62186
+      80     14.6646   18.0037   6.71471   6.62187
+      81     18.1319   18.1319   1.44727   6.71471
+      82     15.4864    18.353   1.63106   6.71483
+      83     19.7596   19.1531    4.4838   7.78834
+      84     19.1531   19.7596   2.95833   7.78835
+      85     17.9371   20.1052   1.63107   8.01798
+      86     24.1794    22.659   2.18524   8.04043
+      87     24.1968   24.0825   2.18527   8.04044
+      88     37.4868   24.1794   8.04044   8.08265
+      89     24.8439   24.1968   8.08267   8.08267
+      90     25.4572   24.8439   1.44726   8.40154
+      91     31.0796   25.4572   4.34625   8.40155
+      92     24.0825    25.954   8.04043   8.57793
+      93      29.552    29.552   8.08265   8.57798
+      94      25.954   31.0796   8.01798   8.95349
+      95      22.659   37.4868   2.10371   8.95381
+
+
+Occupied orbitals :  Number of molecular orbitals : 13
+Occupied orbitals before localization Average : 9.29642757866; Median : 9.28542369835; Variance : 4.8816246651; Standard deviation : 2.2094398985
+Occupied orbitals after localization Average : 2.87244295264; Median : 2.23044865058; Variance : 2.41087303673; Standard deviation : 1.55269863036
+
+
+Core orbitals :  Number of molecular orbitals : 5
+Core orbitalses before localization :  Average : 10.4971422673; Median : 10.6918317475; Variance : 7.62428821392; Standard deviation : 2.76121136712
+Core orbitals after localization :  Average : 2.10168894377; Median : 2.07915907014; Variance : 0.0278062942345; Standard deviation : 0.166752194092
+
+
+Valence orbitals :  Number of molecular orbitals : 8
+Valence orbitals before localization :  Average : 8.54598089826; Median : 8.68877768196; Variance : 2.338343221; Standard deviation : 1.52916422303
+Valence rbitals after localization :  Average : 3.35416420819; Median : 2.25733354451; Variance : 3.42749994408; Standard deviation : 1.85135084305
+
+
+Virtual orbitals :  Number of molecular orbitals : 82
+Virtual orbitals before localization :  Average : 13.6505769139; Median : 12.3118784336; Variance : 43.1844763138; Standard deviation : 6.57148965714
+Virtual orbitals after localization :  Average : 3.80857818553; Median : 2.9661198931; Variance : 6.57484997941; Standard deviation : 2.56414702765
+
++ qp set_file pyrrole.localized
++ case $1 in
++ [[ -d pyrrole.localized ]]
++ ezfio set_file pyrrole.localized
++ case $1 in
++ shift
++ _ezfio_set_file pyrrole.localized
++ _require_first_argument pyrrole.localized
++ [[ -z pyrrole.localized ]]
++ return 0
++ [[ ! -d pyrrole.localized ]]
++ export EZFIO_FILE=pyrrole.localized
++ EZFIO_FILE=pyrrole.localized
++ _ezfio_info 'Set file pyrrole.localized'
++ :
++ return 0
++ qp set determinants n_states 1
++ case $1 in
++ ezfio set determinants n_states 1
++ case $1 in
++ shift
++ _ezfio_set determinants n_states 1
++ _require_ezfio_file
++ [[ -z pyrrole.localized ]]
++ [[ ! -d pyrrole.localized ]]
++ _require_first_argument determinants n_states 1
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_states 1
++ [[ -z n_states ]]
++ [[ -z 1 ]]
++ echo 1
++ _ezfio_py set determinants n_states
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
++ return 0
++ qp set determinants read_wf False
++ case $1 in
++ ezfio set determinants read_wf False
++ case $1 in
++ shift
++ _ezfio_set determinants read_wf False
++ _require_ezfio_file
++ [[ -z pyrrole.localized ]]
++ [[ ! -d pyrrole.localized ]]
++ _require_first_argument determinants read_wf False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants read_wf False
++ [[ -z read_wf ]]
++ [[ -z False ]]
++ _ezfio_py set determinants read_wf
++ echo False
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
++ return 0
++ qp set determinants s2_eig False
++ case $1 in
++ ezfio set determinants s2_eig False
++ case $1 in
++ shift
++ _ezfio_set determinants s2_eig False
++ _require_ezfio_file
++ [[ -z pyrrole.localized ]]
++ [[ ! -d pyrrole.localized ]]
++ _require_first_argument determinants s2_eig False
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants s2_eig False
++ [[ -z s2_eig ]]
++ [[ -z False ]]
++ echo False
++ _ezfio_py set determinants s2_eig
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
++ return 0
++ qp set determinants n_det_max 1e8
++ case $1 in
++ ezfio set determinants n_det_max 1e8
++ case $1 in
++ shift
++ _ezfio_set determinants n_det_max 1e8
++ _require_ezfio_file
++ [[ -z pyrrole.localized ]]
++ [[ ! -d pyrrole.localized ]]
++ _require_first_argument determinants n_det_max 1e8
++ [[ -z determinants ]]
++ return 0
++ _require_second_argument determinants n_det_max 1e8
++ [[ -z n_det_max ]]
++ [[ -z 1e8 ]]
++ echo 1e8
++ _ezfio_py set determinants n_det_max
++ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
++ return 0
++ qp run fci
++ case $1 in
++ which qp_run
++ [[ 0 -eq 0 ]]
++ COMMAND='qp_$@'
++ eval 'qp_$@' pyrrole.localized
+++ qp_run fci pyrrole.localized
+ 0.02 %  in                     1 seconds 
+                                                                           
50.00 %  in                     8 seconds 
+                                                                           
16.67 %  in                     8 seconds 
+                                                                           
\ No newline at end of file