Timings for HOFxAr using SCCSD/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                                        6.78          236.59     34.90

  Avr. DIIS SCC iteration								 0.2503703703703704	8.751481481481482	34.89296296296296

  DIIS SCC iteration 1                                   0.28            9.96     35.56

  DIIS SCC iteration 2                                   0.30           10.41     34.60

  DIIS SCC iteration 3                                   0.26            9.13     35.31

  DIIS SCC iteration 4                                   0.24            8.43     34.97

  DIIS SCC iteration 5                                   0.25            8.85     34.74

  DIIS SCC iteration 6                                   0.23            7.97     34.71

  DIIS SCC iteration 7                                   0.26            9.18     34.91

  DIIS SCC iteration 8                                   0.26            9.27     35.41

  DIIS SCC iteration 9                                   0.23            8.10     34.54

  DIIS SCC iteration 10                                  0.27            9.71     35.36

  DIIS SCC iteration 11                                  0.25            8.51     34.49

  DIIS SCC iteration 12                                  0.24            8.37     34.83

  DIIS SCC iteration 13                                  0.25            8.75     34.63

  DIIS SCC iteration 14                                  0.23            7.97     35.16

  DIIS SCC iteration 15                                  0.27            9.54     35.43

  DIIS SCC iteration 16                                  0.26            9.05     34.56

  DIIS SCC iteration 17                                  0.24            8.21     34.28

  DIIS SCC iteration 18                                  0.25            8.73     34.93

  DIIS SCC iteration 19                                  0.24            8.35     34.76

  DIIS SCC iteration 20                                  0.27            9.22     34.69

  DIIS SCC iteration 21                                  0.25            8.69     34.92

  DIIS SCC iteration 22                                  0.24            8.60     35.23

  DIIS SCC iteration 23                                  0.26            8.94     33.97

  DIIS SCC iteration 24                                  0.23            8.00     34.85

  DIIS SCC iteration 25                                  0.24            8.21     34.76

  DIIS SCC iteration 26                                  0.23            8.00     35.33

  DIIS SCC iteration 27                                  0.23            8.14     35.18



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                                       26.61         1044.09     39.24

  Avr. DIIS SCC iteration								 0.9844444444444443	38.61185185185185	39.25148148148148

  DIIS SCC iteration 1                                   1.00           38.86     39.00

  DIIS SCC iteration 2                                   0.98           38.43     39.16

  DIIS SCC iteration 3                                   0.98           38.69     39.32

  DIIS SCC iteration 4                                   0.98           38.58     39.33

  DIIS SCC iteration 5                                   0.99           39.04     39.32

  DIIS SCC iteration 6                                   1.00           39.22     39.24

  DIIS SCC iteration 7                                   0.99           38.78     39.37

  DIIS SCC iteration 8                                   0.98           38.40     39.18

  DIIS SCC iteration 9                                   1.00           39.04     39.15

  DIIS SCC iteration 10                                  0.98           38.46     39.27

  DIIS SCC iteration 11                                  0.99           38.75     38.96

  DIIS SCC iteration 12                                  0.99           38.77     39.24

  DIIS SCC iteration 13                                  0.98           38.51     39.29

  DIIS SCC iteration 14                                  1.00           38.99     39.12

  DIIS SCC iteration 15                                  0.97           38.25     39.38

  DIIS SCC iteration 16                                  0.98           38.63     39.35

  DIIS SCC iteration 17                                  0.99           38.68     39.26

  DIIS SCC iteration 18                                  0.98           38.39     39.31

  DIIS SCC iteration 19                                  0.99           38.94     39.30

  DIIS SCC iteration 20                                  0.99           38.55     39.14

  DIIS SCC iteration 21                                  0.98           38.53     39.34

  DIIS SCC iteration 22                                  0.98           38.34     39.19

  DIIS SCC iteration 23                                  0.99           38.61     39.18

  DIIS SCC iteration 24                                  0.98           38.58     39.32

  DIIS SCC iteration 25                                  0.97           38.11     39.28

  DIIS SCC iteration 26                                  0.98           38.60     39.28

  DIIS SCC iteration 27                                  0.96           37.79     39.51



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                                      105.19         4027.05     38.29

  Avr. DIIS SCC iteration								 3.8896296296296295	149.0074074074074	38.309259259259264

  DIIS SCC iteration 1                                   4.13          157.01     37.98

  DIIS SCC iteration 2                                   4.13          157.25     38.10

  DIIS SCC iteration 3                                   4.13          157.43     38.08

  DIIS SCC iteration 4                                   4.10          156.45     38.13

  DIIS SCC iteration 5                                   4.13          157.30     38.09

  DIIS SCC iteration 6                                   4.13          157.77     38.23

  DIIS SCC iteration 7                                   4.13          157.53     38.18

  DIIS SCC iteration 8                                   4.08          156.18     38.25

  DIIS SCC iteration 9                                   3.76          144.52     38.41

  DIIS SCC iteration 10                                  3.79          145.24     38.34

  DIIS SCC iteration 11                                  3.78          144.96     38.32

  DIIS SCC iteration 12                                  3.77          144.75     38.41

  DIIS SCC iteration 13                                  3.74          143.90     38.44

  DIIS SCC iteration 14                                  3.76          144.44     38.41

  DIIS SCC iteration 15                                  3.79          145.38     38.38

  DIIS SCC iteration 16                                  3.79          145.56     38.40

  DIIS SCC iteration 17                                  3.78          145.05     38.37

  DIIS SCC iteration 18                                  3.81          146.16     38.35

  DIIS SCC iteration 19                                  3.80          145.96     38.43

  DIIS SCC iteration 20                                  3.89          149.33     38.34

  DIIS SCC iteration 21                                  3.80          145.81     38.34

  DIIS SCC iteration 22                                  3.77          144.67     38.39

  DIIS SCC iteration 23                                  3.81          146.02     38.32

  DIIS SCC iteration 24                                  3.80          145.90     38.38

  DIIS SCC iteration 25                                  3.91          149.26     38.17

  DIIS SCC iteration 26                                  3.81          146.10     38.35

  DIIS SCC iteration 27                                  3.70          143.27     38.76



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                                      339.90        12884.87     37.91

  Avr. DIIS SCC iteration								 12.573703703703703	476.89925925925917	37.927407407407415

  DIIS SCC iteration 1                                  12.57          474.08     37.72

  DIIS SCC iteration 2                                  12.51          474.57     37.92

  DIIS SCC iteration 3                                  12.53          474.94     37.89

  DIIS SCC iteration 4                                  12.78          481.98     37.72

  DIIS SCC iteration 5                                  12.46          473.11     37.97

  DIIS SCC iteration 6                                  12.48          473.77     37.95

  DIIS SCC iteration 7                                  12.48          473.36     37.93

  DIIS SCC iteration 8                                  12.52          474.43     37.88

  DIIS SCC iteration 9                                  12.52          474.50     37.91

  DIIS SCC iteration 10                                 12.52          474.91     37.94

  DIIS SCC iteration 11                                 12.47          473.60     37.98

  DIIS SCC iteration 12                                 12.44          471.76     37.94

  DIIS SCC iteration 13                                 12.51          474.63     37.94

  DIIS SCC iteration 14                                 12.55          476.44     37.95

  DIIS SCC iteration 15                                 12.54          475.73     37.93

  DIIS SCC iteration 16                                 12.65          480.14     37.97

  DIIS SCC iteration 17                                 12.64          479.92     37.98

  DIIS SCC iteration 18                                 12.62          478.89     37.94

  DIIS SCC iteration 19                                 12.63          479.82     37.98

  DIIS SCC iteration 20                                 12.72          482.30     37.91

  DIIS SCC iteration 21                                 12.66          479.80     37.91

  DIIS SCC iteration 22                                 12.61          478.74     37.97

  DIIS SCC iteration 23                                 12.61          478.39     37.95

  DIIS SCC iteration 24                                 12.65          480.08     37.94

  DIIS SCC iteration 25                                 12.62          479.14     37.95

  DIIS SCC iteration 26                                 12.65          479.60     37.90

  DIIS SCC iteration 27                                 12.55          477.65     38.07



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                                      852.51        32224.51     37.80

  Avr. DIIS SCC iteration								 31.542592592592587	1192.8570370370371	37.81851851851852

  DIIS SCC iteration 1                                  32.16         1207.67     37.55

  DIIS SCC iteration 2                                  29.84         1129.65     37.85

  DIIS SCC iteration 3                                  29.86         1131.73     37.90

  DIIS SCC iteration 4                                  31.48         1190.88     37.83

  DIIS SCC iteration 5                                  31.69         1199.58     37.85

  DIIS SCC iteration 6                                  31.78         1201.33     37.80

  DIIS SCC iteration 7                                  31.83         1203.79     37.82

  DIIS SCC iteration 8                                  31.78         1202.26     37.83

  DIIS SCC iteration 9                                  31.87         1203.97     37.77

  DIIS SCC iteration 10                                 31.78         1198.13     37.70

  DIIS SCC iteration 11                                 31.83         1199.99     37.70

  DIIS SCC iteration 12                                 32.03         1206.79     37.68

  DIIS SCC iteration 13                                 31.83         1203.26     37.80

  DIIS SCC iteration 14                                 31.77         1201.24     37.81

  DIIS SCC iteration 15                                 31.78         1201.93     37.82

  DIIS SCC iteration 16                                 31.82         1204.40     37.85

  DIIS SCC iteration 17                                 31.97         1208.79     37.81

  DIIS SCC iteration 18                                 31.70         1199.63     37.84

  DIIS SCC iteration 19                                 30.05         1138.14     37.88

  DIIS SCC iteration 20                                 30.41         1151.33     37.86

  DIIS SCC iteration 21                                 31.81         1203.81     37.85

  DIIS SCC iteration 22                                 31.84         1205.31     37.86

  DIIS SCC iteration 23                                 31.97         1208.55     37.81

  DIIS SCC iteration 24                                 31.89         1206.80     37.84

  DIIS SCC iteration 25                                 31.81         1203.48     37.84

  DIIS SCC iteration 26                                 31.88         1206.60     37.85

  DIIS SCC iteration 27                                 31.19         1188.10     38.10



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                                     1961.73        74363.26     37.91

  Avr. DIIS SCC iteration								 72.59666666666668	2753.048518518518	37.922222222222224

  DIIS SCC iteration 1                                  70.41         2659.69     37.77

  DIIS SCC iteration 2                                  72.98         2767.59     37.92

  DIIS SCC iteration 3                                  72.69         2754.90     37.90

  DIIS SCC iteration 4                                  72.91         2766.76     37.95

  DIIS SCC iteration 5                                  72.77         2759.52     37.92

  DIIS SCC iteration 6                                  72.65         2755.58     37.93

  DIIS SCC iteration 7                                  72.65         2755.21     37.92

  DIIS SCC iteration 8                                  71.85         2729.83     37.99

  DIIS SCC iteration 9                                  70.97         2692.54     37.94

  DIIS SCC iteration 10                                 72.71         2756.29     37.91

  DIIS SCC iteration 11                                 72.73         2760.38     37.95

  DIIS SCC iteration 12                                 72.72         2759.89     37.95

  DIIS SCC iteration 13                                 72.84         2765.13     37.96

  DIIS SCC iteration 14                                 72.86         2763.52     37.93

  DIIS SCC iteration 15                                 73.23         2778.24     37.94

  DIIS SCC iteration 16                                 70.87         2691.21     37.98

  DIIS SCC iteration 17                                 72.24         2741.10     37.95

  DIIS SCC iteration 18                                 72.94         2767.45     37.94

  DIIS SCC iteration 19                                 73.13         2773.57     37.93

  DIIS SCC iteration 20                                 73.43         2784.45     37.92

  DIIS SCC iteration 21                                 74.40         2813.16     37.81

  DIIS SCC iteration 22                                 73.74         2792.56     37.87

  DIIS SCC iteration 23                                 73.09         2776.26     37.99

  DIIS SCC iteration 24                                 69.23         2610.94     37.71

  DIIS SCC iteration 25                                 74.04         2804.83     37.88

  DIIS SCC iteration 26                                 73.87         2798.78     37.89

  DIIS SCC iteration 27                                 72.16         2752.93     38.15



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                                     4031.02       153502.31     38.08

  Avr. DIIS SCC iteration								 149.1911111111111	5683.265185185185	38.09370370370371

  DIIS SCC iteration 1                                 150.27         5706.63     37.98

  DIIS SCC iteration 2                                 148.82         5670.15     38.10

  DIIS SCC iteration 3                                 149.21         5677.36     38.05

  DIIS SCC iteration 4                                 150.60         5738.91     38.11

  DIIS SCC iteration 5                                 150.81         5748.59     38.12

  DIIS SCC iteration 6                                 147.50         5626.38     38.14

  DIIS SCC iteration 7                                 148.19         5648.85     38.12

  DIIS SCC iteration 8                                 150.42         5731.91     38.11

  DIIS SCC iteration 9                                 150.48         5733.96     38.10

  DIIS SCC iteration 10                                149.51         5698.33     38.11

  DIIS SCC iteration 11                                147.45         5617.36     38.10

  DIIS SCC iteration 12                                150.28         5722.95     38.08

  DIIS SCC iteration 13                                149.59         5702.16     38.12

  DIIS SCC iteration 14                                149.22         5687.06     38.11

  DIIS SCC iteration 15                                144.98         5507.58     37.99

  DIIS SCC iteration 16                                150.24         5724.91     38.11

  DIIS SCC iteration 17                                150.50         5737.71     38.12

  DIIS SCC iteration 18                                149.36         5691.97     38.11

  DIIS SCC iteration 19                                143.03         5432.34     37.98

  DIIS SCC iteration 20                                150.23         5722.60     38.09

  DIIS SCC iteration 21                                150.10         5722.95     38.13

  DIIS SCC iteration 22                                150.63         5730.03     38.04

  DIIS SCC iteration 23                                147.77         5619.73     38.03

  DIIS SCC iteration 24                                151.26         5765.82     38.12

  DIIS SCC iteration 25                                151.25         5760.03     38.08

  DIIS SCC iteration 26                                151.84         5788.36     38.12

  DIIS SCC iteration 27                                144.62         5533.53     38.26



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                                     8274.06       314851.44     38.05

  Avr. DIIS SCC iteration								 306.2725925925926	11657.970000000003	38.06481481481482

  DIIS SCC iteration 1                                 313.37        11770.88     37.56

  DIIS SCC iteration 2                                 302.30        11547.84     38.20

  DIIS SCC iteration 3                                 306.39        11680.47     38.12

  DIIS SCC iteration 4                                 303.01        11557.20     38.14

  DIIS SCC iteration 5                                 303.11        11565.10     38.16

  DIIS SCC iteration 6                                 306.59        11737.78     38.28

  DIIS SCC iteration 7                                 303.37        11588.41     38.20

  DIIS SCC iteration 8                                 311.69        11782.67     37.80

  DIIS SCC iteration 9                                 305.48        11575.42     37.89

  DIIS SCC iteration 10                                306.25        11713.16     38.25

  DIIS SCC iteration 11                                305.28        11611.96     38.04

  DIIS SCC iteration 12                                305.41        11607.17     38.01

  DIIS SCC iteration 13                                306.85        11641.25     37.94

  DIIS SCC iteration 14                                303.54        11535.81     38.00

  DIIS SCC iteration 15                                314.02        11851.35     37.74

  DIIS SCC iteration 16                                305.24        11572.48     37.91

  DIIS SCC iteration 17                                307.52        11767.42     38.27

  DIIS SCC iteration 18                                305.46        11630.44     38.08

  DIIS SCC iteration 19                                307.64        11759.42     38.23

  DIIS SCC iteration 20                                306.78        11643.86     37.96

  DIIS SCC iteration 21                                303.39        11568.36     38.13

  DIIS SCC iteration 22                                307.53        11766.62     38.26

  DIIS SCC iteration 23                                304.41        11565.39     37.99

  DIIS SCC iteration 24                                310.55        11867.81     38.21

  DIIS SCC iteration 25                                302.79        11488.55     37.94

  DIIS SCC iteration 26                                308.93        11829.31     38.29

  DIIS SCC iteration 27                                302.46        11539.06     38.15



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                                    14757.13       566419.41     38.38

  Avr. DIIS SCC iteration								 526.7821428571427	20224.597857142857	38.393214285714286

  DIIS SCC iteration 1                                 527.26        20203.88     38.32

  DIIS SCC iteration 2                                 530.99        20321.82     38.27

  DIIS SCC iteration 3                                 527.91        20283.86     38.42

  DIIS SCC iteration 4                                 527.15        20204.47     38.33

  DIIS SCC iteration 5                                 526.35        20222.81     38.42

  DIIS SCC iteration 6                                 527.42        20275.47     38.44

  DIIS SCC iteration 7                                 527.17        20240.05     38.39

  DIIS SCC iteration 8                                 525.52        20187.82     38.42

  DIIS SCC iteration 9                                 522.99        20075.55     38.39

  DIIS SCC iteration 10                                524.63        20157.23     38.42

  DIIS SCC iteration 11                                522.12        20096.86     38.49

  DIIS SCC iteration 12                                524.51        20176.35     38.47

  DIIS SCC iteration 13                                526.09        20255.80     38.50

  DIIS SCC iteration 14                                525.07        20163.43     38.40

  DIIS SCC iteration 15                                528.43        20273.85     38.37

  DIIS SCC iteration 16                                526.31        20250.47     38.48

  DIIS SCC iteration 17                                524.23        20165.05     38.47

  DIIS SCC iteration 18                                527.00        20261.36     38.45

  DIIS SCC iteration 19                                533.99        20350.16     38.11

  DIIS SCC iteration 20                                531.50        20271.38     38.14

  DIIS SCC iteration 21                                532.71        20399.90     38.29

  DIIS SCC iteration 22                                528.05        20315.57     38.47

  DIIS SCC iteration 23                                526.33        20223.08     38.42

  DIIS SCC iteration 24                                527.92        20276.56     38.41

  DIIS SCC iteration 25                                525.06        20088.67     38.26

  DIIS SCC iteration 26                                528.20        20324.72     38.48

  DIIS SCC iteration 27                                524.70        20150.17     38.40

  DIIS SCC iteration 28                                520.29        20072.40     38.58



