Timings for HOFxAr using SCC2/cc-pVTZ

Parameters given in unit of length Å and unit of angle degrees

============================================================================

N_Ar:0 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:74 Occupied orbitals:9 Virtual orbitals:65
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                        0.81           29.39     36.20

  Avr. DIIS SCC iteration								 0.02645161290322582	0.939677419354839	36.12709677419354

  DIIS SCC iteration 1                                   0.03            0.82     32.76

  DIIS SCC iteration 2                                   0.02            0.76     32.04

  DIIS SCC iteration 3                                   0.02            0.89     37.20

  DIIS SCC iteration 4                                   0.02            0.81     33.28

  DIIS SCC iteration 5                                   0.02            0.86     36.92

  DIIS SCC iteration 6                                   0.02            0.92     38.47

  DIIS SCC iteration 7                                   0.02            0.92     38.73

  DIIS SCC iteration 8                                   0.02            0.91     38.22

  DIIS SCC iteration 9                                   0.02            0.87     36.83

  DIIS SCC iteration 10                                  0.03            0.90     34.46

  DIIS SCC iteration 11                                  0.03            0.92     35.75

  DIIS SCC iteration 12                                  0.02            0.94     38.38

  DIIS SCC iteration 13                                  0.03            0.99     37.43

  DIIS SCC iteration 14                                  0.03            1.00     38.77

  DIIS SCC iteration 15                                  0.03            0.97     35.37

  DIIS SCC iteration 16                                  0.03            0.97     34.80

  DIIS SCC iteration 17                                  0.03            0.95     34.85

  DIIS SCC iteration 18                                  0.03            0.95     36.16

  DIIS SCC iteration 19                                  0.03            0.96     37.82

  DIIS SCC iteration 20                                  0.03            0.99     37.64

  DIIS SCC iteration 21                                  0.03            1.15     37.53

  DIIS SCC iteration 22                                  0.03            0.98     34.93

  DIIS SCC iteration 23                                  0.03            1.00     36.51

  DIIS SCC iteration 24                                  0.03            1.01     37.76

  DIIS SCC iteration 25                                  0.03            0.92     32.11

  DIIS SCC iteration 26                                  0.03            1.01     35.81

  DIIS SCC iteration 27                                  0.03            1.06     35.38

  DIIS SCC iteration 28                                  0.02            0.89     37.56

  DIIS SCC iteration 29                                  0.03            0.92     36.09

  DIIS SCC iteration 30                                  0.03            1.00     34.14

  DIIS SCC iteration 31                                  0.02            0.89     36.24



N_Ar:1 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:108 Occupied orbitals:18 Virtual orbitals:90
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                        3.75          143.33     38.17

  Avr. DIIS SCC iteration								 0.12032258064516126	4.598064516129032	38.185161290322576

  DIIS SCC iteration 1                                   0.13            5.11     38.29

  DIIS SCC iteration 2                                   0.13            4.92     38.19

  DIIS SCC iteration 3                                   0.11            4.06     38.34

  DIIS SCC iteration 4                                   0.11            4.31     37.97

  DIIS SCC iteration 5                                   0.13            4.91     38.18

  DIIS SCC iteration 6                                   0.12            4.75     38.36

  DIIS SCC iteration 7                                   0.10            3.60     37.70

  DIIS SCC iteration 8                                   0.13            4.85     38.18

  DIIS SCC iteration 9                                   0.13            4.86     38.22

  DIIS SCC iteration 10                                  0.11            4.22     38.53

  DIIS SCC iteration 11                                  0.11            4.25     37.97

  DIIS SCC iteration 12                                  0.13            4.89     38.16

  DIIS SCC iteration 13                                  0.13            4.86     38.32

  DIIS SCC iteration 14                                  0.10            3.75     37.68

  DIIS SCC iteration 15                                  0.13            4.97     38.14

  DIIS SCC iteration 16                                  0.13            4.95     38.20

  DIIS SCC iteration 17                                  0.11            4.37     38.25

  DIIS SCC iteration 18                                  0.12            4.53     38.01

  DIIS SCC iteration 19                                  0.13            5.01     38.18

  DIIS SCC iteration 20                                  0.13            4.82     38.53

  DIIS SCC iteration 21                                  0.10            3.89     37.73

  DIIS SCC iteration 22                                  0.13            5.11     38.23

  DIIS SCC iteration 23                                  0.13            5.03     38.19

  DIIS SCC iteration 24                                  0.11            4.07     38.29

  DIIS SCC iteration 25                                  0.13            4.85     38.04

  DIIS SCC iteration 26                                  0.14            5.30     37.48

  DIIS SCC iteration 27                                  0.12            4.56     38.59

  DIIS SCC iteration 28                                  0.11            4.34     37.96

  DIIS SCC iteration 29                                  0.13            5.12     38.07

  DIIS SCC iteration 30                                  0.13            5.03     38.40

  DIIS SCC iteration 31                                  0.08            3.25     39.36



N_Ar:2 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:142 Occupied orbitals:27 Virtual orbitals:115
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                       11.51          413.78     35.96

  Avr. DIIS SCC iteration								 0.36967741935483855	13.277741935483867	36.12096774193548

  DIIS SCC iteration 1                                   0.47           14.49     30.80

  DIIS SCC iteration 2                                   0.44           13.94     31.72

  DIIS SCC iteration 3                                   0.42           13.83     33.31

  DIIS SCC iteration 4                                   0.42           14.29     33.78

  DIIS SCC iteration 5                                   0.35           12.79     36.59

  DIIS SCC iteration 6                                   0.35           12.66     36.54

  DIIS SCC iteration 7                                   0.35           12.69     36.57

  DIIS SCC iteration 8                                   0.35           12.66     36.56

  DIIS SCC iteration 9                                   0.45           14.10     31.45

  DIIS SCC iteration 10                                  0.36           13.19     36.82

  DIIS SCC iteration 11                                  0.35           12.77     36.52

  DIIS SCC iteration 12                                  0.38           13.97     36.84

  DIIS SCC iteration 13                                  0.36           13.22     36.73

  DIIS SCC iteration 14                                  0.35           12.96     36.77

  DIIS SCC iteration 15                                  0.35           12.98     36.76

  DIIS SCC iteration 16                                  0.36           13.26     36.78

  DIIS SCC iteration 17                                  0.36           13.11     36.77

  DIIS SCC iteration 18                                  0.35           12.98     36.78

  DIIS SCC iteration 19                                  0.35           13.04     36.80

  DIIS SCC iteration 20                                  0.36           13.06     36.53

  DIIS SCC iteration 21                                  0.36           13.09     36.81

  DIIS SCC iteration 22                                  0.36           13.21     36.84

  DIIS SCC iteration 23                                  0.36           13.41     36.84

  DIIS SCC iteration 24                                  0.36           13.15     36.83

  DIIS SCC iteration 25                                  0.36           13.28     36.85

  DIIS SCC iteration 26                                  0.36           13.30     36.85

  DIIS SCC iteration 27                                  0.36           13.32     36.82

  DIIS SCC iteration 28                                  0.36           13.26     36.72

  DIIS SCC iteration 29                                  0.36           13.35     37.01

  DIIS SCC iteration 30                                  0.37           13.67     37.05

  DIIS SCC iteration 31                                  0.32           12.58     39.71



N_Ar:3 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:176 Occupied orbitals:36 Virtual orbitals:140
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                       27.67          944.53     34.14

  Avr. DIIS SCC iteration								 0.8877419354838713	30.31032258064516	34.15096774193548

  DIIS SCC iteration 1                                   0.84           28.36     33.63

  DIIS SCC iteration 2                                   0.86           28.88     33.75

  DIIS SCC iteration 3                                   0.85           28.66     33.79

  DIIS SCC iteration 4                                   0.86           28.99     33.84

  DIIS SCC iteration 5                                   0.85           29.10     34.04

  DIIS SCC iteration 6                                   0.86           29.05     33.77

  DIIS SCC iteration 7                                   0.86           29.14     33.92

  DIIS SCC iteration 8                                   0.86           29.38     34.08

  DIIS SCC iteration 9                                   0.87           29.57     33.86

  DIIS SCC iteration 10                                  0.88           29.73     33.84

  DIIS SCC iteration 11                                  0.88           29.88     33.91

  DIIS SCC iteration 12                                  0.87           29.79     34.13

  DIIS SCC iteration 13                                  0.89           30.08     33.79

  DIIS SCC iteration 14                                  0.89           30.26     33.88

  DIIS SCC iteration 15                                  0.90           30.62     34.02

  DIIS SCC iteration 16                                  0.90           30.43     33.91

  DIIS SCC iteration 17                                  0.90           30.57     34.02

  DIIS SCC iteration 18                                  0.90           30.64     34.17

  DIIS SCC iteration 19                                  0.91           30.97     34.19

  DIIS SCC iteration 20                                  0.91           31.01     34.14

  DIIS SCC iteration 21                                  0.91           30.99     34.10

  DIIS SCC iteration 22                                  0.91           31.21     34.19

  DIIS SCC iteration 23                                  0.92           31.45     34.31

  DIIS SCC iteration 24                                  0.92           31.66     34.34

  DIIS SCC iteration 25                                  0.92           31.49     34.35

  DIIS SCC iteration 26                                  0.93           31.88     34.26

  DIIS SCC iteration 27                                  0.93           31.91     34.16

  DIIS SCC iteration 28                                  0.94           32.13     34.18

  DIIS SCC iteration 29                                  0.93           32.28     34.56

  DIIS SCC iteration 30                                  0.94           32.38     34.40

  DIIS SCC iteration 31                                  0.73           27.13     37.15



N_Ar:4 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:210 Occupied orbitals:45 Virtual orbitals:165
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                       62.98         2042.44     32.43

  Avr. DIIS SCC iteration								 2.020967741935484	65.5425806451613	32.43290322580645

  DIIS SCC iteration 1                                   2.17           65.56     30.24

  DIIS SCC iteration 2                                   1.99           63.06     31.64

  DIIS SCC iteration 3                                   1.94           62.48     32.28

  DIIS SCC iteration 4                                   1.92           61.72     32.07

  DIIS SCC iteration 5                                   1.93           62.19     32.15

  DIIS SCC iteration 6                                   1.94           62.47     32.20

  DIIS SCC iteration 7                                   1.96           63.00     32.09

  DIIS SCC iteration 8                                   1.97           63.35     32.23

  DIIS SCC iteration 9                                   1.97           63.29     32.07

  DIIS SCC iteration 10                                  1.96           63.06     32.20

  DIIS SCC iteration 11                                  1.96           63.36     32.25

  DIIS SCC iteration 12                                  1.98           63.88     32.27

  DIIS SCC iteration 13                                  1.99           64.27     32.28

  DIIS SCC iteration 14                                  1.99           64.55     32.36

  DIIS SCC iteration 15                                  2.00           64.75     32.31

  DIIS SCC iteration 16                                  2.02           65.32     32.36

  DIIS SCC iteration 17                                  2.03           65.77     32.39

  DIIS SCC iteration 18                                  2.04           66.12     32.44

  DIIS SCC iteration 19                                  2.04           66.48     32.53

  DIIS SCC iteration 20                                  2.05           66.96     32.61

  DIIS SCC iteration 21                                  2.06           67.18     32.65

  DIIS SCC iteration 22                                  2.09           67.80     32.42

  DIIS SCC iteration 23                                  2.08           67.89     32.66

  DIIS SCC iteration 24                                  2.08           68.27     32.78

  DIIS SCC iteration 25                                  2.11           68.82     32.67

  DIIS SCC iteration 26                                  2.11           69.24     32.86

  DIIS SCC iteration 27                                  2.12           69.60     32.79

  DIIS SCC iteration 28                                  2.14           70.15     32.82

  DIIS SCC iteration 29                                  2.17           71.48     32.88

  DIIS SCC iteration 30                                  2.17           71.52     32.98

  DIIS SCC iteration 31                                  1.67           58.23     34.94



N_Ar:5 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:244 Occupied orbitals:54 Virtual orbitals:190
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                      129.51         4140.14     31.97

  Avr. DIIS SCC iteration								 4.159032258064516	132.91838709677418	31.961612903225802

  DIIS SCC iteration 1                                   3.96          122.89     31.03

  DIIS SCC iteration 2                                   3.93          123.62     31.47

  DIIS SCC iteration 3                                   3.90          122.42     31.37

  DIIS SCC iteration 4                                   3.95          124.34     31.44

  DIIS SCC iteration 5                                   3.97          125.20     31.54

  DIIS SCC iteration 6                                   3.98          125.83     31.58

  DIIS SCC iteration 7                                   4.02          126.99     31.61

  DIIS SCC iteration 8                                   4.05          127.65     31.55

  DIIS SCC iteration 9                                   4.09          128.54     31.46

  DIIS SCC iteration 10                                  4.07          128.95     31.72

  DIIS SCC iteration 11                                  4.09          129.85     31.77

  DIIS SCC iteration 12                                  4.10          130.17     31.77

  DIIS SCC iteration 13                                  4.12          131.22     31.86

  DIIS SCC iteration 14                                  4.18          132.78     31.78

  DIIS SCC iteration 15                                  4.15          132.87     32.01

  DIIS SCC iteration 16                                  4.18          133.97     32.04

  DIIS SCC iteration 17                                  4.20          134.34     32.02

  DIIS SCC iteration 18                                  4.20          134.91     32.09

  DIIS SCC iteration 19                                  4.22          135.69     32.16

  DIIS SCC iteration 20                                  4.27          136.87     32.07

  DIIS SCC iteration 21                                  4.29          137.29     31.97

  DIIS SCC iteration 22                                  4.35          139.85     32.12

  DIIS SCC iteration 23                                  4.33          139.16     32.16

  DIIS SCC iteration 24                                  4.35          140.59     32.30

  DIIS SCC iteration 25                                  4.38          140.89     32.17

  DIIS SCC iteration 26                                  4.39          141.25     32.17

  DIIS SCC iteration 27                                  4.41          142.86     32.41

  DIIS SCC iteration 28                                  4.43          143.59     32.41

  DIIS SCC iteration 29                                  4.46          143.97     32.29

  DIIS SCC iteration 30                                  4.48          144.94     32.32

  DIIS SCC iteration 31                                  3.43          116.98     34.15



N_Ar:6 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:278 Occupied orbitals:63 Virtual orbitals:215
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                      226.78         7227.01     31.87

  Avr. DIIS SCC iteration								 7.282903225806451	232.0109677419355	31.861290322580643

  DIIS SCC iteration 1                                   6.83          211.23     30.92

  DIIS SCC iteration 2                                   6.93          216.44     31.24

  DIIS SCC iteration 3                                   6.93          217.11     31.33

  DIIS SCC iteration 4                                   6.88          216.76     31.50

  DIIS SCC iteration 5                                   6.90          215.63     31.23

  DIIS SCC iteration 6                                   7.10          221.02     31.12

  DIIS SCC iteration 7                                   7.06          221.75     31.40

  DIIS SCC iteration 8                                   7.16          225.39     31.48

  DIIS SCC iteration 9                                   7.14          225.24     31.53

  DIIS SCC iteration 10                                  7.21          227.31     31.55

  DIIS SCC iteration 11                                  7.11          225.49     31.74

  DIIS SCC iteration 12                                  7.08          225.42     31.84

  DIIS SCC iteration 13                                  7.15          227.21     31.80

  DIIS SCC iteration 14                                  7.19          228.67     31.82

  DIIS SCC iteration 15                                  7.35          232.71     31.67

  DIIS SCC iteration 16                                  7.42          234.43     31.60

  DIIS SCC iteration 17                                  7.46          238.13     31.93

  DIIS SCC iteration 18                                  7.47          238.53     31.95

  DIIS SCC iteration 19                                  7.44          238.01     32.00

  DIIS SCC iteration 20                                  7.44          238.11     32.00

  DIIS SCC iteration 21                                  7.51          239.66     31.92

  DIIS SCC iteration 22                                  7.47          241.20     32.29

  DIIS SCC iteration 23                                  7.57          243.41     32.17

  DIIS SCC iteration 24                                  7.63          246.01     32.23

  DIIS SCC iteration 25                                  7.61          244.41     32.13

  DIIS SCC iteration 26                                  7.71          247.00     32.04

  DIIS SCC iteration 27                                  7.73          248.83     32.19

  DIIS SCC iteration 28                                  7.73          250.10     32.35

  DIIS SCC iteration 29                                  7.78          251.56     32.35

  DIIS SCC iteration 30                                  7.83          252.58     32.26

  DIIS SCC iteration 31                                  5.95          202.99     34.12



N_Ar:7 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:312 Occupied orbitals:72 Virtual orbitals:240
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                      388.11        12484.29     32.17

  Avr. DIIS SCC iteration								 12.465806451612902	400.9248387096774	32.167096774193546

  DIIS SCC iteration 1                                  11.74          369.84     31.50

  DIIS SCC iteration 2                                  11.68          370.22     31.70

  DIIS SCC iteration 3                                  11.79          371.58     31.53

  DIIS SCC iteration 4                                  11.82          375.75     31.79

  DIIS SCC iteration 5                                  11.85          376.92     31.80

  DIIS SCC iteration 6                                  11.97          379.98     31.75

  DIIS SCC iteration 7                                  11.94          381.24     31.92

  DIIS SCC iteration 8                                  12.19          389.08     31.92

  DIIS SCC iteration 9                                  12.31          390.28     31.69

  DIIS SCC iteration 10                                 12.43          396.89     31.93

  DIIS SCC iteration 11                                 12.28          391.88     31.90

  DIIS SCC iteration 12                                 12.35          393.78     31.88

  DIIS SCC iteration 13                                 12.40          397.77     32.09

  DIIS SCC iteration 14                                 12.46          399.06     32.04

  DIIS SCC iteration 15                                 12.55          401.38     31.98

  DIIS SCC iteration 16                                 12.54          403.86     32.19

  DIIS SCC iteration 17                                 12.59          404.87     32.15

  DIIS SCC iteration 18                                 12.76          409.29     32.06

  DIIS SCC iteration 19                                 12.68          409.74     32.31

  DIIS SCC iteration 20                                 12.75          410.87     32.24

  DIIS SCC iteration 21                                 12.86          414.75     32.24

  DIIS SCC iteration 22                                 12.86          416.33     32.37

  DIIS SCC iteration 23                                 12.92          417.15     32.28

  DIIS SCC iteration 24                                 13.65          434.02     31.81

  DIIS SCC iteration 25                                 13.31          431.06     32.38

  DIIS SCC iteration 26                                 13.51          438.34     32.46

  DIIS SCC iteration 27                                 13.55          439.66     32.45

  DIIS SCC iteration 28                                 13.18          429.78     32.60

  DIIS SCC iteration 29                                 13.00          427.03     32.85

  DIIS SCC iteration 30                                 12.76          418.89     32.82

  DIIS SCC iteration 31                                  9.76          337.38     34.55



N_Ar:8 R_OH:1.1 R_OF:1.33 theta_HOF:90.5
Total orbitals:346 Occupied orbitals:81 Virtual orbitals:265
---------------------------------------------------------
process	wall[s]	cpu[s]	cpu/wall
  DIIS SCC solver                                      615.45        19321.85     31.39

  Avr. DIIS SCC iteration								 19.77	620.5132258064516	31.386129032258065

  DIIS SCC iteration 1                                  18.45          566.18     30.68

  DIIS SCC iteration 2                                  18.70          572.51     30.62

  DIIS SCC iteration 3                                  18.83          582.55     30.94

  DIIS SCC iteration 4                                  18.64          577.08     30.95

  DIIS SCC iteration 5                                  19.14          590.66     30.86

  DIIS SCC iteration 6                                  19.55          599.64     30.68

  DIIS SCC iteration 7                                  19.86          605.44     30.48

  DIIS SCC iteration 8                                  19.45          604.40     31.08

  DIIS SCC iteration 9                                  19.59          604.93     30.89

  DIIS SCC iteration 10                                 19.36          606.37     31.33

  DIIS SCC iteration 11                                 19.45          605.47     31.12

  DIIS SCC iteration 12                                 19.59          612.53     31.27

  DIIS SCC iteration 13                                 19.75          613.66     31.07

  DIIS SCC iteration 14                                 19.70          618.70     31.40

  DIIS SCC iteration 15                                 19.86          623.76     31.41

  DIIS SCC iteration 16                                 19.33          612.66     31.69

  DIIS SCC iteration 17                                 19.21          605.29     31.51

  DIIS SCC iteration 18                                 19.04          602.38     31.64

  DIIS SCC iteration 19                                 19.31          612.70     31.73

  DIIS SCC iteration 20                                 20.27          638.82     31.52

  DIIS SCC iteration 21                                 20.56          646.45     31.44

  DIIS SCC iteration 22                                 20.55          649.24     31.60

  DIIS SCC iteration 23                                 20.84          656.38     31.49

  DIIS SCC iteration 24                                 20.62          655.33     31.78

  DIIS SCC iteration 25                                 20.99          663.90     31.63

  DIIS SCC iteration 26                                 20.96          665.21     31.74

  DIIS SCC iteration 27                                 21.13          668.50     31.64

  DIIS SCC iteration 28                                 20.98          668.76     31.88

  DIIS SCC iteration 29                                 21.19          674.32     31.82

  DIIS SCC iteration 30                                 21.31          677.37     31.79

  DIIS SCC iteration 31                                 16.66          554.72     33.29



