Inv_test/results/result_psi4_a1e-08-m0-N1-l0.5-in.csv
2024-02-17 23:57:09 -05:00

20 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
3Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
4Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
5Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
6Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
7Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
8Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
9Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
10Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
11Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
12Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
13Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
14Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
15Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
16Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
17Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
18Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
19Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
20Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
21Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
22Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
23Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
24Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
25Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
26Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
27Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
28Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
29Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
30Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
31Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
32Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
33Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
34Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
35Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
36Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
37Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
38Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
39Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
40Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
41Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
42Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
43Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
44Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
45Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
46Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
47Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
48Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
49Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
50Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
51Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
52Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
53Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
54Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
55Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
56Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
57Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
58Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
59Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
60Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
61Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
62Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
63Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
64Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
65Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
66Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
67Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
68Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
69Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
70Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
71Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
72Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
73Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
74Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
75Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
76Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
77Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
78Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
79Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
80Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
81Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
82Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
83Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
84Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
85Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
86Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
87Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
88Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
89Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
90Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
91Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
92Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
93Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
94Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
95Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
96Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
97Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
98Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
99Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
100Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
101Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
102Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
103Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
104Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
105Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
106Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
107Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
108Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
109Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
110Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
111Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
112Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
113Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
114Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
115Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan
116Shell100-0.41.420.334.3984289880771e-07-1.82875560732443e-09-8.398681878557368e-130.04.3984373867589784e-07-1.82875560732443e-09-523705.67790984036nan
117Shell101-0.41.420.331.34285283613725e-08-7.52424482036939e-12-8.398681878557368e-130.01.3429368229560355e-08-7.52424482036939e-12-15989.852245561064nan
118Shell102-0.41.420.33-2.64287479265709e-101.0473181523364e-14-8.398681878557368e-130.0-2.6344761107785326e-101.0473181523364e-14313.6773304278377nan
119Shell200-0.41.420.33-2.77851294919972e-105.70829481915263e-13-8.398681878557368e-130.0-2.7701142673211625e-105.70829481915263e-13329.82726425125435nan
120Shell201-0.41.420.33-3.36012194707923e-102.97058126805354e-14-8.398681878557368e-130.0-3.3517232652006727e-102.97058126805354e-14399.07729732661267nan
121Shell202-0.41.420.33-3.35358119420551e-10-1.52993893597363e-13-8.398681878557368e-130.0-3.3451825123269527e-10-1.52993893597363e-13398.2985140641558nan
122Shell400-0.41.420.33-3.35956790704192e-104.17978274047468e-14-8.398681878557368e-130.0-3.3511692251633627e-104.17978274047468e-14399.01132982774544nan
123Shell401-0.41.420.33-3.35663701962819e-101.8260220375495e-13-8.398681878557368e-130.0-3.3482383377496326e-101.8260220375495e-13398.66235989935547nan
124Shell402-0.41.420.33-3.49208038947843e-10-1.1440070279726e-12-8.398681878557368e-130.0-3.4836817075998726e-10-1.1440070279726e-12414.789101191467nan