CP2K REGTEST SURVEY

Total number of test-cases3345100.0%
Tests which require flags58417.5%
Numeric tests, ie. type ≠ 0292287.4%
Numeric tests with fixed reference291687.2%
Numeric tests with tolerance ≤ 10-1499429.7%
Numeric tests with tolerance ≤ 10-13145743.6%
Numeric tests with tolerance ≤ 10-12199459.6%
Numeric tests with tolerance ≤ 10-11214864.2%
Numeric tests with tolerance ≤ 10-10228368.3%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.psmp
#failed: 0
#skipped: 11
Linux-x86-64-intel.popt (v19.0.4.243)
#failed: 5
#skipped: 14
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 5
#skipped: 14
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 49
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 49
Current Toolchain (pdbg)
#failed: 0
#skipped: 1
Current Toolchain (popt)
#failed: 0
#skipped: 6
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 2
#skipped: 75
Current Toolchain (sopt)
#failed: 2
#skipped: 75
Current Toolchain (ssmp)
#failed: 2
#skipped: 75
Ubuntu, GCC 8 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 6 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 5 (ssmp)
#failed: 2
#skipped: 77
CUDA Pascal (psmp)
#failed: 0
#skipped: 12
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 2
#skipped: 531
Farming (popt)
#failed: 0
#skipped: 23
Coverage (pdbg)
#failed: 0
#skipped: 6
CRAY-XC40-cce.popt
#failed: 3
#skipped: 674
FFT-fpga-emulation, GCC 8
#failed: 2
#skipped: 77
Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran.psmp
#failed: 0
#skipped: 11
Linux-x86-64-intel.popt (v19.0.4.243)
#failed: 5
#skipped: 14
Linux-x86-64-intel.psmp (v18.0.5.274)
#failed: 5
#skipped: 14
CRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 49
CRAY_XC50-gfortran_mc.psmp
#failed: 0
#skipped: 49
Current Toolchain (pdbg)
#failed: 0
#skipped: 1
Current Toolchain (popt)
#failed: 0
#skipped: 6
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 2
#skipped: 75
Current Toolchain (sopt)
#failed: 2
#skipped: 75
Current Toolchain (ssmp)
#failed: 2
#skipped: 75
Ubuntu, GCC 8 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 6 (ssmp)
#failed: 2
#skipped: 77
Ubuntu, GCC 5 (ssmp)
#failed: 2
#skipped: 77
CUDA Pascal (psmp)
#failed: 0
#skipped: 12
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 2
#skipped: 531
Farming (popt)
#failed: 0
#skipped: 23
Coverage (pdbg)
#failed: 0
#skipped: 6
CRAY-XC40-cce.popt
#failed: 3
#skipped: 674
FFT-fpga-emulation, GCC 8
#failed: 2
#skipped: 77
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.7e-15 1.0e+02 -24338.791030114236 -24338.79103011396 0 -24338.791030113931-24338.791030113931-24338.791030113945-24338.791030113953-24338.791030113953-24338.791030113895-24338.791030113960-24338.791030113971-24338.791030113895-24338.791030113960-24338.791030113971-24338.791030113960-24338.791030113993-24338.791030114004-24338.791030113996-24338.791030113960-24338.791030113971-24338.791030113895-24338.791030113960-24338.791030113935-24338.791030113989-24338.791030114004ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 1.4e-14 7.1e+01 -5315.691187428922 -5315.6911874288426 0 -5315.691187428891-5315.691187428839-5315.691187428833-5315.691187428835-5315.691187428835-5315.691187428884-5315.691187428854-5315.691187428843-5315.691187428884-5315.691187428854-5315.691187428843-5315.691187428844-5315.691187428840-5315.691187428837-5315.691187428845-5315.691187428839-5315.691187428843-5315.691187428884-5315.691187428854-5315.691187428917-5315.691187428844-5315.691187428816ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.5e-14 4.0e+01 -242.815232497784 -242.81523249778499 0 -242.815232497785-242.815232497780-242.815232497780-242.815232497779-242.815232497779-242.815232497785-242.815232497790-242.815232497790-242.815232497785-242.815232497790-242.815232497790-242.815232497782-242.815232497779-242.815232497779-242.815232497779-242.815232497779-242.815232497790-242.815232497785-242.815232497790-242.815232497788-242.815232497786-242.815232497784ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.3e-14 7.9e+01 -30427.792798442733 -30427.792798441671 0 -30427.792798442057-30427.792798441671-30427.792798441667-30427.792798441740-30427.792798441740-30427.792798441827-30427.792798441569-30427.792798441547-30427.792798441827-30427.792798441569-30427.792798441547-30427.792798441285-30427.792798441671-30427.792798441711-30427.792798441707-30427.792798441747-30427.792798441547-30427.792798441827-30427.792798441569-30427.792798441969-30427.792798441489-30427.792798441540ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 3.9e-15 1.0e+02 -526.694446799817 -526.69444679981802 0 -526.694446799817-526.694446799818-526.694446799819-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799819-526.694446799818-526.694446799818-526.694446799819-526.694446799818-526.694446799816-526.694446799817-526.694446799817-526.694446799817-526.694446799819-526.694446799818-526.694446799818-526.694446799818-526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 1.2e-14 8.3e+01 -2260.822276847683 -2260.8222768476671 0 -2260.822276847679-2260.822276847649-2260.822276847646-2260.822276847642-2260.822276847642-2260.822276847671-2260.822276847672-2260.822276847671-2260.822276847671-2260.822276847672-2260.822276847671-2260.822276847667-2260.822276847640-2260.822276847644-2260.822276847645-2260.822276847649-2260.822276847671-2260.822276847671-2260.822276847672-2260.822276847686-2260.822276847656-2260.822276847662ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 1.8e-15 1.0e+02 -21838.167125322823 -21838.167125322649 0 -21838.167125322638-21838.167125322649-21838.167125322663-21838.167125322638-21838.167125322638-21838.167125322674-21838.167125322623-21838.167125322649-21838.167125322674-21838.167125322623-21838.167125322649-21838.167125322670-21838.167125322634-21838.167125322620-21838.167125322645-21838.167125322630-21838.167125322649-21838.167125322674-21838.167125322623-21838.167125322660-21838.167125322689-21838.167125322667ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 5.7e-15 1.0e+02 -19017.203789898376 -19017.203789898027 0 -19017.203789898016-19017.203789898078-19017.203789898042-19017.203789898089-19017.203789898089-19017.203789898027-19017.203789897976-19017.203789897976-19017.203789898027-19017.203789897976-19017.203789897976-19017.203789898034-19017.203789898133-19017.203789898114-19017.203789898136-19017.203789898093-19017.203789897976-19017.203789898027-19017.203789897976-19017.203789898027-19017.203789897987-19017.203789898020ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 9.1e-15 1.0e+02 -8135.267022793152 -8135.2670227930648 0 -8135.267022793065-8135.267022793044-8135.267022793043-8135.267022792991-8135.267022792991-8135.267022793105-8135.267022793069-8135.267022793070-8135.267022793105-8135.267022793069-8135.267022793070-8135.267022793073-8135.267022792999-8135.267022793012-8135.267022793002-8135.267022793010-8135.267022793070-8135.267022793105-8135.267022793069-8135.267022793057-8135.267022792998-8135.267022793054ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 1.2e-14 8.1e+01 -21538.492056252682 -21538.492056252406 0 -21538.492056252624-21538.492056252340-21538.492056252398-21538.492056252438-21538.492056252438-21538.492056252442-21538.492056252278-21538.492056252268-21538.492056252442-21538.492056252278-21538.492056252268-21538.492056252140-21538.492056252453-21538.492056252468-21538.492056252424-21538.492056252449-21538.492056252268-21538.492056252442-21538.492056252278-21538.492056252580-21538.492056252406-21538.492056252340ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 2.0e-15 1.0e+02 -29092.102935137129 -29092.102935137107 0 -29092.102935137151-29092.102935137114-29092.102935137103-29092.102935137093-29092.102935137093-29092.102935137067-29092.102935137122-29092.102935137107-29092.102935137067-29092.102935137122-29092.102935137107-29092.102935137165-29092.102935137103-29092.102935137107-29092.102935137122-29092.102935137114-29092.102935137107-29092.102935137067-29092.102935137122-29092.102935137082-29092.102935137100-29092.102935137074ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 1.6e-15 1.0e+02 -2573.230344502089 -2573.2303445020848 0 -2573.230344502085-2573.230344502085-2573.230344502086-2573.230344502084-2573.230344502084-2573.230344502089-2573.230344502083-2573.230344502086-2573.230344502089-2573.230344502083-2573.230344502086-2573.230344502086-2573.230344502087-2573.230344502085-2573.230344502088-2573.230344502085-2573.230344502086-2573.230344502089-2573.230344502083-2573.230344502084-2573.230344502083-2573.230344502085ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 9.6e-16 1.0e+02 -4755.162250522530 -4755.1622505225287 0 -4755.162250522526-4755.162250522533-4755.162250522533-4755.162250522526-4755.162250522526-4755.162250522529-4755.162250522532-4755.162250522530-4755.162250522529-4755.162250522532-4755.162250522530-4755.162250522524-4755.162250522533-4755.162250522526-4755.162250522530-4755.162250522527-4755.162250522530-4755.162250522529-4755.162250522532-4755.162250522526-4755.162250522526-4755.162250522528ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 2.6e-15 1.0e+02 -7580.953295739660 -7580.9532957395704 0 -7580.953295739566-7580.953295739570-7580.953295739566-7580.953295739579-7580.953295739579-7580.953295739569-7580.953295739564-7580.953295739576-7580.953295739569-7580.953295739564-7580.953295739576-7580.953295739573-7580.953295739567-7580.953295739574-7580.953295739570-7580.953295739575-7580.953295739576-7580.953295739569-7580.953295739564-7580.953295739550-7580.953295739578-7580.953295739577ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 8.4e-15 1.0e+02 -32945.088998311236 -32945.088998310392 0 -32945.088998310443-32945.088998310479-32945.088998310486-32945.088998310275-32945.088998310275-32945.088998310363-32945.088998310464-32945.088998310530-32945.088998310363-32945.088998310464-32945.088998310530-32945.088998310392-32945.088998310333-32945.088998310348-32945.088998310312-32945.088998310384-32945.088998310530-32945.088998310363-32945.088998310464-32945.088998310282-32945.088998310486-32945.088998310668ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 8.5e-15 1.0e+02 -32145.587504856194 -32145.587504854906 0 -32145.587504854931-32145.587504854873-32145.587504854910-32145.587504854870-32145.587504854870-32145.587504854906-32145.587504855037-32145.587504855062-32145.587504854906-32145.587504855037-32145.587504855062-32145.587504854797-32145.587504854913-32145.587504854975-32145.587504854866-32145.587504854830-32145.587504855062-32145.587504854906-32145.587504855037-32145.587504854859-32145.587504854713-32145.587504855179ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 3.0e-15 1.0e+02 -1380.064008932941 -1380.0640089329449 0 -1380.064008932948-1380.064008932945-1380.064008932948-1380.064008932945-1380.064008932945-1380.064008932944-1380.064008932948-1380.064008932945-1380.064008932944-1380.064008932948-1380.064008932945-1380.064008932945-1380.064008932946-1380.064008932945-1380.064008932948-1380.064008932945-1380.064008932945-1380.064008932944-1380.064008932948-1380.064008932949-1380.064008932949-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 1.4e-14 7.0e+01 -1048.280115347609 -1048.2801153475989 0 -1048.280115347605-1048.280115347586-1048.280115347586-1048.280115347586-1048.280115347586-1048.280115347608-1048.280115347599-1048.280115347598-1048.280115347608-1048.280115347599-1048.280115347598-1048.280115347603-1048.280115347586-1048.280115347587-1048.280115347584-1048.280115347585-1048.280115347598-1048.280115347608-1048.280115347599-1048.280115347613-1048.280115347599-1048.280115347601ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.2e-14 8.4e+01 -7783.852858867027 -7783.8528588669424 0 -7783.852858866981-7783.852858866922-7783.852858866946-7783.852858866956-7783.852858866956-7783.852858866942-7783.852858866922-7783.852858866930-7783.852858866942-7783.852858866922-7783.852858866930-7783.852858866897-7783.852858866950-7783.852858866952-7783.852858866935-7783.852858866961-7783.852858866930-7783.852858866942-7783.852858866922-7783.852858866984-7783.852858867035-7783.852858866860ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 3.0e-15 1.0e+02 -1660.947580362269 -1660.947580362262 0 -1660.947580362266-1660.947580362263-1660.947580362261-1660.947580362263-1660.947580362263-1660.947580362262-1660.947580362262-1660.947580362263-1660.947580362262-1660.947580362262-1660.947580362263-1660.947580362260-1660.947580362264-1660.947580362257-1660.947580362261-1660.947580362259-1660.947580362263-1660.947580362262-1660.947580362262-1660.947580362260-1660.947580362263-1660.947580362261ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 1.8e-15 1.0e+02 -12424.359254432462 -12424.359254432275 0 -12424.359254432273-12424.359254432256-12424.359254432282-12424.359254432296-12424.359254432296-12424.359254432271-12424.359254432275-12424.359254432286-12424.359254432271-12424.359254432275-12424.359254432286-12424.359254432295-12424.359254432275-12424.359254432275-12424.359254432262-12424.359254432271-12424.359254432286-12424.359254432271-12424.359254432275-12424.359254432255-12424.359254432271-12424.359254432289ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 3.0e-15 1.0e+02 -13365.376348109839 -13365.37634810957 0 -13365.376348109587-13365.376348109587-13365.376348109570-13365.376348109570-13365.376348109570-13365.376348109530-13365.376348109579-13365.376348109568-13365.376348109530-13365.376348109579-13365.376348109568-13365.376348109592-13365.376348109592-13365.376348109601-13365.376348109570-13365.376348109556-13365.376348109568-13365.376348109530-13365.376348109579-13365.376348109567-13365.376348109570-13365.376348109587ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.0e-15 1.0e+02 -28975.418149043584 -28975.418149043016 0 -28975.418149042995-28975.418149043031-28975.418149043009-28975.418149042987-28975.418149042987-28975.418149043035-28975.418149043024-28975.418149042973-28975.418149043035-28975.418149043024-28975.418149042973-28975.418149043024-28975.418149042984-28975.418149043016-28975.418149043075-28975.418149043056-28975.418149042973-28975.418149043035-28975.418149043024-28975.418149043009-28975.418149043016-28975.418149042969ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 2.1e-15 1.0e+02 -11038.900942216243 -11038.900942216125 0 -11038.900942216122-11038.900942216122-11038.900942216114-11038.900942216105-11038.900942216105-11038.900942216113-11038.900942216140-11038.900942216145-11038.900942216113-11038.900942216140-11038.900942216145-11038.900942216149-11038.900942216116-11038.900942216133-11038.900942216127-11038.900942216129-11038.900942216145-11038.900942216113-11038.900942216140-11038.900942216133-11038.900942216116-11038.900942216125ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 7.2e-16 1.0e+02 -1269.185907354050 -1269.185907354047 0 -1269.185907354047-1269.185907354046-1269.185907354047-1269.185907354048-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 1.5e-15 1.0e+02 -31274.345815344659 -31274.345815344732 0 -31274.345815344739-31274.345815344717-31274.345815344721-31274.345815344754-31274.345815344754-31274.345815344699-31274.345815344732-31274.345815344735-31274.345815344699-31274.345815344732-31274.345815344735-31274.345815344732-31274.345815344728-31274.345815344779-31274.345815344765-31274.345815344732-31274.345815344735-31274.345815344699-31274.345815344732-31274.345815344728-31274.345815344695-31274.345815344750ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.4e-14 7.3e+01 -24256.533496930944 -24256.533496930137 0 -24256.533496930468-24256.533496930104-24256.533496930097-24256.533496930137-24256.533496930137-24256.533496930260-24256.533496929998-24256.533496929977-24256.533496930260-24256.533496929998-24256.533496929977-24256.533496929889-24256.533496930166-24256.533496930224-24256.533496930158-24256.533496930195-24256.533496929977-24256.533496930260-24256.533496929998-24256.533496930409-24256.533496930140-24256.533496929998ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484501 0 -141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 1.1e-15 1.0e+02 -10382.687670791604 -10382.687670791556 0 -10382.687670791545-10382.687670791551-10382.687670791554-10382.687670791554-10382.687670791554-10382.687670791549-10382.687670791556-10382.687670791556-10382.687670791549-10382.687670791556-10382.687670791556-10382.687670791556-10382.687670791562-10382.687670791562-10382.687670791558-10382.687670791553-10382.687670791556-10382.687670791549-10382.687670791556-10382.687670791554-10382.687670791564-10382.687670791558ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 2.4e-15 1.0e+02 -2076.605271023545 -2076.6052710235458 0 -2076.605271023546-2076.605271023541-2076.605271023544-2076.605271023548-2076.605271023548-2076.605271023543-2076.605271023546-2076.605271023550-2076.605271023543-2076.605271023546-2076.605271023550-2076.605271023548-2076.605271023548-2076.605271023549-2076.605271023548-2076.605271023549-2076.605271023550-2076.605271023543-2076.605271023546-2076.605271023542-2076.605271023543-2076.605271023547ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 8.9e-16 1.0e+02 -14315.157855084748 -14315.157855084752 0 -14315.157855084752-14315.157855084755-14315.157855084750-14315.157855084752-14315.157855084752-14315.157855084739-14315.157855084746-14315.157855084755-14315.157855084739-14315.157855084746-14315.157855084755-14315.157855084755-14315.157855084759-14315.157855084755-14315.157855084755-14315.157855084752-14315.157855084755-14315.157855084739-14315.157855084746-14315.157855084744-14315.157855084755-14315.157855084755ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 2.4e-15 1.0e+02 -18489.969415112271 -18489.969415112209 0 -18489.969415112198-18489.969415112228-18489.969415112195-18489.969415112253-18489.969415112253-18489.969415112209-18489.969415112213-18489.969415112184-18489.969415112209-18489.969415112213-18489.969415112184-18489.969415112231-18489.969415112195-18489.969415112231-18489.969415112202-18489.969415112217-18489.969415112184-18489.969415112209-18489.969415112213-18489.969415112188-18489.969415112224-18489.969415112228ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 1.8e-15 1.0e+02 -12061.463640656326 -12061.46364065639 0 -12061.463640656384-12061.463640656393-12061.463640656404-12061.463640656370-12061.463640656370-12061.463640656368-12061.463640656379-12061.463640656408-12061.463640656368-12061.463640656379-12061.463640656408-12061.463640656397-12061.463640656390-12061.463640656388-12061.463640656390-12061.463640656404-12061.463640656408-12061.463640656368-12061.463640656379-12061.463640656397-12061.463640656393-12061.463640656410ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 1.6e-15 1.0e+02 -6277.337937891358 -6277.3379378913569 0 -6277.337937891362-6277.337937891361-6277.337937891357-6277.337937891355-6277.337937891355-6277.337937891362-6277.337937891351-6277.337937891356-6277.337937891362-6277.337937891351-6277.337937891356-6277.337937891362-6277.337937891352-6277.337937891365-6277.337937891362-6277.337937891349-6277.337937891356-6277.337937891362-6277.337937891351-6277.337937891367-6277.337937891360-6277.337937891361ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 2.5e-15 1.0e+02 -5742.002592064516 -5742.0025920645239 0 -5742.002592064522-5742.002592064523-5742.002592064533-5742.002592064509-5742.002592064509-5742.002592064526-5742.002592064515-5742.002592064525-5742.002592064526-5742.002592064515-5742.002592064525-5742.002592064516-5742.002592064526-5742.002592064518-5742.002592064528-5742.002592064526-5742.002592064525-5742.002592064526-5742.002592064515-5742.002592064524-5742.002592064521-5742.002592064524ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 2.8e-15 1.0e+02 -16809.392853649279 -16809.392853649326 0 -16809.392853649293-16809.392853649351-16809.392853649279-16809.392853649286-16809.392853649286-16809.392853649326-16809.392853649340-16809.392853649300-16809.392853649326-16809.392853649340-16809.392853649300-16809.392853649329-16809.392853649308-16809.392853649362-16809.392853649304-16809.392853649344-16809.392853649300-16809.392853649326-16809.392853649340-16809.392853649304-16809.392853649329-16809.392853649333ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805705 0 -599.894767798057-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 6.6e-15 1.0e+02 -1202.238539503363 -1202.238539503375 0 -1202.238539503369-1202.238539503374-1202.238539503373-1202.238539503375-1202.238539503375-1202.238539503369-1202.238539503376-1202.238539503379-1202.238539503369-1202.238539503376-1202.238539503379-1202.238539503376-1202.238539503375-1202.238539503374-1202.238539503378-1202.238539503373-1202.238539503379-1202.238539503369-1202.238539503376-1202.238539503367-1202.238539503373-1202.238539503377ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.1e-14 4.7e+01 -8907.178393448085 -8907.1783934479845 0 -8907.178393447872-8907.178393448026-8907.178393448026-8907.178393447804-8907.178393447804-8907.178393447948-8907.178393448088-8907.178393448068-8907.178393447948-8907.178393448088-8907.178393448068-8907.178393447972-8907.178393447803-8907.178393447812-8907.178393447795-8907.178393447892-8907.178393448068-8907.178393447948-8907.178393448088-8907.178393447984-8907.178393448090-8907.178393448074ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 3.3e-15 1.0e+02 -33560.761446558608 -33560.761446558718 0 -33560.761446558623-33560.761446558776-33560.761446558827-33560.761446558681-33560.761446558681-33560.761446558703-33560.761446558798-33560.761446558718-33560.761446558703-33560.761446558798-33560.761446558718-33560.761446558783-33560.761446558747-33560.761446558703-33560.761446558739-33560.761446558703-33560.761446558718-33560.761446558703-33560.761446558798-33560.761446558659-33560.761446558688-33560.761446558747ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 2.5e-15 1.0e+02 -13847.754838320039 -13847.754838320003 0 -13847.754838319968-13847.754838320019-13847.754838319970-13847.754838319992-13847.754838319992-13847.754838319977-13847.754838320008-13847.754838320003-13847.754838319977-13847.754838320008-13847.754838320003-13847.754838320025-13847.754838320005-13847.754838320005-13847.754838320021-13847.754838320006-13847.754838320003-13847.754838319977-13847.754838320008-13847.754838319996-13847.754838319986-13847.754838320003ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 3.0e-15 1.0e+02 -32034.920390459069 -32034.920390459167 0 -32034.920390459105-32034.920390459258-32034.920390459250-32034.920390459167-32034.920390459167-32034.920390459156-32034.920390459167-32034.920390459109-32034.920390459156-32034.920390459167-32034.920390459109-32034.920390459134-32034.920390459192-32034.920390459174-32034.920390459196-32034.920390459134-32034.920390459109-32034.920390459156-32034.920390459167-32034.920390459072-32034.920390459156-32034.920390459174ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 2.0e-14 5.0e+01 -199.838235999813 -199.83823599981 0 -199.838235999809-199.838235999808-199.838235999808-199.838235999807-199.838235999807-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999807-199.838235999807-199.838235999807-199.838235999807-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999814-199.838235999812ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 2.6e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992360-1148.426745992360-1148.426745992361-1148.426745992358-1148.426745992358-1148.426745992359-1148.426745992358-1148.426745992359-1148.426745992359-1148.426745992358-1148.426745992359-1148.426745992357-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992361-1148.426745992359-1148.426745992359-1148.426745992358-1148.426745992362-1148.426745992359-1148.426745992361ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 6.1e-15 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 1.8e-15 1.0e+02 -3788.706944734586 -3788.7069447345912 0 -3788.706944734591-3788.706944734592-3788.706944734595-3788.706944734586-3788.706944734586-3788.706944734592-3788.706944734591-3788.706944734589-3788.706944734592-3788.706944734591-3788.706944734589-3788.706944734594-3788.706944734598-3788.706944734594-3788.706944734588-3788.706944734591-3788.706944734589-3788.706944734592-3788.706944734591-3788.706944734585-3788.706944734590-3788.706944734588ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 1.4e-15 1.0e+02 -9285.360557295497 -9285.3605572954821 0 -9285.360557295469-9285.360557295488-9285.360557295482-9285.360557295482-9285.360557295482-9285.360557295480-9285.360557295478-9285.360557295486-9285.360557295480-9285.360557295478-9285.360557295486-9285.360557295495-9285.360557295488-9285.360557295489-9285.360557295477-9285.360557295484-9285.360557295486-9285.360557295480-9285.360557295478-9285.360557295488-9285.360557295491-9285.360557295477ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 2.7e-15 1.0e+02 -1507.584369129009 -1507.584369129009 0 -1507.584369129008-1507.584369129011-1507.584369129010-1507.584369129008-1507.584369129008-1507.584369129009-1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129010-1507.584369129010-1507.584369129008-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129007-1507.584369129010-1507.584369129009-1507.584369129010-1507.584369129005-1507.584369129007-1507.584369129006ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 3.1e-15 1.0e+02 -32781.062987846963 -32781.06298784697 0 -32781.062987846955-32781.062987847072-32781.062987847006-32781.062987846977-32781.062987846977-32781.062987846919-32781.062987846963-32781.062987846970-32781.062987846919-32781.062987846963-32781.062987846970-32781.062987846948-32781.062987846999-32781.062987846992-32781.062987846955-32781.062987846992-32781.062987846970-32781.062987846919-32781.062987846963-32781.062987846948-32781.062987846977-32781.062987846992ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 4.0e-15 1.0e+02 -26324.227023421838 -26324.227023421874 0 -26324.227023421830-26324.227023421914-26324.227023421980-26324.227023421896-26324.227023421896-26324.227023421816-26324.227023421918-26324.227023421874-26324.227023421816-26324.227023421918-26324.227023421874-26324.227023421874-26324.227023421870-26324.227023421870-26324.227023421867-26324.227023421885-26324.227023421874-26324.227023421816-26324.227023421918-26324.227023421827-26324.227023421841-26324.227023421896ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 2.2e-15 1.0e+02 -16293.593739778924 -16293.593739778889 0 -16293.593739778895-16293.593739778857-16293.593739778897-16293.593739778869-16293.593739778869-16293.593739778889-16293.593739778898-16293.593739778864-16293.593739778889-16293.593739778898-16293.593739778864-16293.593739778900-16293.593739778886-16293.593739778853-16293.593739778878-16293.593739778864-16293.593739778864-16293.593739778889-16293.593739778898-16293.593739778893-16293.593739778877-16293.593739778895ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074612-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074614-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 3.9e-15 1.0e+02 -25009.637645804374 -25009.637645804312 0 -25009.637645804240-25009.637645804338-25009.637645804360-25009.637645804312-25009.637645804312-25009.637645804214-25009.637645804312-25009.637645804327-25009.637645804214-25009.637645804312-25009.637645804327-25009.637645804294-25009.637645804309-25009.637645804334-25009.637645804305-25009.637645804334-25009.637645804327-25009.637645804214-25009.637645804312-25009.637645804247-25009.637645804258-25009.637645804323ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 2.2e-15 1.0e+02 -19523.620036653581 -19523.620036653574 0 -19523.620036653545-19523.620036653600-19523.620036653570-19523.620036653574-19523.620036653574-19523.620036653596-19523.620036653560-19523.620036653570-19523.620036653596-19523.620036653560-19523.620036653570-19523.620036653607-19523.620036653560-19523.620036653574-19523.620036653592-19523.620036653618-19523.620036653570-19523.620036653596-19523.620036653560-19523.620036653585-19523.620036653596-19523.620036653600ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 2.0e-15 1.0e+02 -4937.941493761939 -4937.9414937619213 0 -4937.941493761920-4937.941493761920-4937.941493761917-4937.941493761927-4937.941493761927-4937.941493761921-4937.941493761924-4937.941493761922-4937.941493761921-4937.941493761924-4937.941493761922-4937.941493761926-4937.941493761921-4937.941493761912-4937.941493761919-4937.941493761921-4937.941493761922-4937.941493761921-4937.941493761924-4937.941493761911-4937.941493761922-4937.941493761919ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 1.9e-15 1.0e+02 -9651.249736044852 -9651.2497360448961 0 -9651.249736044896-9651.249736044900-9651.249736044902-9651.249736044887-9651.249736044887-9651.249736044889-9651.249736044902-9651.249736044885-9651.249736044889-9651.249736044902-9651.249736044885-9651.249736044914-9651.249736044909-9651.249736044903-9651.249736044896-9651.249736044914-9651.249736044885-9651.249736044889-9651.249736044902-9651.249736044882-9651.249736044900-9651.249736044889ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 1.8e-15 1.0e+02 -20670.502303047491 -20670.502303047502 0 -20670.502303047517-20670.502303047502-20670.502303047513-20670.502303047477-20670.502303047477-20670.502303047491-20670.502303047502-20670.502303047535-20670.502303047491-20670.502303047502-20670.502303047535-20670.502303047509-20670.502303047513-20670.502303047491-20670.502303047491-20670.502303047539-20670.502303047535-20670.502303047491-20670.502303047502-20670.502303047517-20670.502303047491-20670.502303047509ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 2.0e-15 1.0e+02 -8895.969300207891 -8895.9693002079221 0 -8895.969300207924-8895.969300207931-8895.969300207926-8895.969300207913-8895.969300207913-8895.969300207918-8895.969300207929-8895.969300207924-8895.969300207918-8895.969300207929-8895.969300207924-8895.969300207929-8895.969300207933-8895.969300207920-8895.969300207922-8895.969300207915-8895.969300207924-8895.969300207918-8895.969300207929-8895.969300207904-8895.969300207920-8895.969300207909ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 6.4e-16 1.0e+02 -16995.855824396451 -16995.855824396454 0 -16995.855824396447-16995.855824396443-16995.855824396443-16995.855824396451-16995.855824396451-16995.855824396447-16995.855824396458-16995.855824396454-16995.855824396447-16995.855824396458-16995.855824396454-16995.855824396458-16995.855824396465-16995.855824396458-16995.855824396462-16995.855824396454-16995.855824396454-16995.855824396447-16995.855824396458-16995.855824396443-16995.855824396454-16995.855824396462ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 2.6e-15 1.0e+02 -27028.459891878771 -27028.459891878883 0 -27028.459891878854-27028.459891878851-27028.459891878883-27028.459891878909-27028.459891878909-27028.459891878883-27028.459891878876-27028.459891878894-27028.459891878883-27028.459891878876-27028.459891878894-27028.459891878905-27028.459891878891-27028.459891878876-27028.459891878814-27028.459891878912-27028.459891878894-27028.459891878883-27028.459891878876-27028.459891878847-27028.459891878829-27028.459891878858ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 2.8e-15 1.0e+02 -14723.104398983784 -14723.104398983776 0 -14723.104398983734-14723.104398983742-14723.104398983751-14723.104398983776-14723.104398983776-14723.104398983747-14723.104398983784-14723.104398983791-14723.104398983747-14723.104398983784-14723.104398983791-14723.104398983785-14723.104398983776-14723.104398983776-14723.104398983776-14723.104398983774-14723.104398983791-14723.104398983747-14723.104398983784-14723.104398983738-14723.104398983765-14723.104398983782ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.4e-15 1.0e+02 -2936.319637163677 -2936.31963716368 0 -2936.319637163682-2936.319637163681-2936.319637163678-2936.319637163682-2936.319637163682-2936.319637163683-2936.319637163677-2936.319637163678-2936.319637163683-2936.319637163677-2936.319637163678-2936.319637163680-2936.319637163680-2936.319637163678-2936.319637163679-2936.319637163680-2936.319637163678-2936.319637163683-2936.319637163677-2936.319637163684-2936.319637163678-2936.319637163679ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 4.4e-15 1.0e+02 -15779.783125021524 -15779.783125021446 0 -15779.783125021460-15779.783125021475-15779.783125021468-15779.783125021515-15779.783125021515-15779.783125021437-15779.783125021440-15779.783125021446-15779.783125021437-15779.783125021440-15779.783125021446-15779.783125021488-15779.783125021479-15779.783125021488-15779.783125021433-15779.783125021448-15779.783125021446-15779.783125021437-15779.783125021440-15779.783125021462-15779.783125021446-15779.783125021444ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 6.2e-15 1.0e+02 -4682.991529519688 -4682.9915295196797 0 -4682.991529519676-4682.991529519683-4682.991529519682-4682.991529519684-4682.991529519684-4682.991529519680-4682.991529519673-4682.991529519679-4682.991529519680-4682.991529519673-4682.991529519679-4682.991529519680-4682.991529519684-4682.991529519685-4682.991529519683-4682.991529519682-4682.991529519679-4682.991529519680-4682.991529519673-4682.991529519680-4682.991529519709-4682.991529519692ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 3.2e-15 1.0e+02 -21819.776384259414 -21819.776384259421 0 -21819.776384259403-21819.776384259469-21819.776384259410-21819.776384259443-21819.776384259443-21819.776384259432-21819.776384259418-21819.776384259436-21819.776384259432-21819.776384259418-21819.776384259436-21819.776384259410-21819.776384259454-21819.776384259385-21819.776384259421-21819.776384259352-21819.776384259436-21819.776384259432-21819.776384259418-21819.776384259399-21819.776384259407-21819.776384259425ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 2.5e-15 1.0e+02 -4438.882360361475 -4438.8823603614919 0 -4438.882360361486-4438.882360361496-4438.882360361493-4438.882360361488-4438.882360361488-4438.882360361500-4438.882360361490-4438.882360361497-4438.882360361500-4438.882360361490-4438.882360361497-4438.882360361492-4438.882360361491-4438.882360361481-4438.882360361489-4438.882360361499-4438.882360361497-4438.882360361500-4438.882360361490-4438.882360361491-4438.882360361498-4438.882360361492ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.093297681921 0 -398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681922ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 1.7e-15 1.0e+02 -6310.230407621436 -6310.2304076214332 0 -6310.230407621432-6310.230407621433-6310.230407621433-6310.230407621438-6310.230407621438-6310.230407621422-6310.230407621429-6310.230407621440-6310.230407621422-6310.230407621429-6310.230407621440-6310.230407621436-6310.230407621437-6310.230407621429-6310.230407621437-6310.230407621429-6310.230407621440-6310.230407621422-6310.230407621429-6310.230407621435-6310.230407621430-6310.230407621430ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 2.7e-15 1.0e+02 -758.665287388325 -758.66528738832903 0 -758.665287388329-758.665287388329-758.665287388329-758.665287388329-758.665287388329-758.665287388329-758.665287388329-758.665287388327-758.665287388329-758.665287388329-758.665287388327-758.665287388328-758.665287388328-758.665287388328-758.665287388327-758.665287388327-758.665287388327-758.665287388329-758.665287388329-758.665287388328-758.665287388328-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 2.1e-15 1.0e+02 -2401.120959563841 -2401.120959563852 0 -2401.120959563854-2401.120959563856-2401.120959563857-2401.120959563850-2401.120959563850-2401.120959563852-2401.120959563850-2401.120959563857-2401.120959563852-2401.120959563850-2401.120959563857-2401.120959563853-2401.120959563851-2401.120959563851-2401.120959563851-2401.120959563849-2401.120959563857-2401.120959563852-2401.120959563850-2401.120959563852-2401.120959563854-2401.120959563853ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.5e-15 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005379-289.360567005379-289.360567005380-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 1.4e-15 1.0e+02 -10038.122558654788 -10038.122558654828 0 -10038.122558654837-10038.122558654835-10038.122558654828-10038.122558654832-10038.122558654832-10038.122558654824-10038.122558654817-10038.122558654828-10038.122558654824-10038.122558654817-10038.122558654828-10038.122558654828-10038.122558654839-10038.122558654824-10038.122558654821-10038.122558654832-10038.122558654828-10038.122558654824-10038.122558654817-10038.122558654813-10038.122558654815-10038.122558654824ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 2.4e-15 1.0e+02 -6019.814831869649 -6019.8148318696649 0 -6019.814831869656-6019.814831869679-6019.814831869663-6019.814831869665-6019.814831869665-6019.814831869655-6019.814831869662-6019.814831869672-6019.814831869655-6019.814831869662-6019.814831869672-6019.814831869669-6019.814831869665-6019.814831869660-6019.814831869659-6019.814831869669-6019.814831869672-6019.814831869655-6019.814831869662-6019.814831869674-6019.814831869676-6019.814831869671ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 3.2e-15 1.0e+02 -3129.388218546485 -3129.3882185464931 0 -3129.388218546503-3129.388218546493-3129.388218546495-3129.388218546495-3129.388218546495-3129.388218546494-3129.388218546489-3129.388218546492-3129.388218546494-3129.388218546489-3129.388218546492-3129.388218546484-3129.388218546494-3129.388218546489-3129.388218546495-3129.388218546497-3129.388218546492-3129.388218546494-3129.388218546489-3129.388218546490-3129.388218546493-3129.388218546496ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 2.3e-15 1.0e+02 -14795.474901677364 -14795.474901677397 0 -14795.474901677388-14795.474901677422-14795.474901677397-14795.474901677366-14795.474901677366-14795.474901677400-14795.474901677408-14795.474901677409-14795.474901677400-14795.474901677408-14795.474901677409-14795.474901677380-14795.474901677406-14795.474901677397-14795.474901677391-14795.474901677388-14795.474901677409-14795.474901677400-14795.474901677408-14795.474901677362-14795.474901677366-14795.474901677397ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 1.9e-15 1.0e+02 -11229.649115708382 -11229.649115708393 0 -11229.649115708389-11229.649115708391-11229.649115708376-11229.649115708393-11229.649115708393-11229.649115708396-11229.649115708396-11229.649115708371-11229.649115708396-11229.649115708396-11229.649115708371-11229.649115708402-11229.649115708407-11229.649115708393-11229.649115708391-11229.649115708396-11229.649115708371-11229.649115708396-11229.649115708396-11229.649115708389-11229.649115708389-11229.649115708404ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 4.3e-15 1.0e+02 -4206.714144398905 -4206.7141443988839 0 -4206.714144398894-4206.714144398889-4206.714144398902-4206.714144398882-4206.714144398882-4206.714144398884-4206.714144398886-4206.714144398883-4206.714144398884-4206.714144398886-4206.714144398883-4206.714144398888-4206.714144398896-4206.714144398884-4206.714144398890-4206.714144398876-4206.714144398883-4206.714144398884-4206.714144398886-4206.714144398896-4206.714144398882-4206.714144398877ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 1.9e-15 1.0e+02 -6614.277191170443 -6614.2771911704267 0 -6614.277191170430-6614.277191170427-6614.277191170438-6614.277191170424-6614.277191170424-6614.277191170420-6614.277191170423-6614.277191170436-6614.277191170420-6614.277191170423-6614.277191170436-6614.277191170425-6614.277191170427-6614.277191170428-6614.277191170439-6614.277191170429-6614.277191170436-6614.277191170420-6614.277191170423-6614.277191170423-6614.277191170431-6614.277191170431ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 2.1e-15 1.0e+02 -24362.665311390039 -24362.665311389996 0 -24362.665311389996-24362.665311389977-24362.665311390014-24362.665311389945-24362.665311389945-24362.665311390010-24362.665311389999-24362.665311389974-24362.665311390010-24362.665311389999-24362.665311389974-24362.665311390043-24362.665311389988-24362.665311390021-24362.665311389970-24362.665311389985-24362.665311389974-24362.665311390010-24362.665311389999-24362.665311389952-24362.665311389985-24362.665311390003ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 2.4e-15 1.0e+02 -849.069869775765 -849.069869775764 0 -849.069869775765-849.069869775766-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775763-849.069869775764-849.069869775764-849.069869775763-849.069869775764-849.069869775766-849.069869775764-849.069869775763-849.069869775766-849.069869775763-849.069869775764-849.069869775764-849.069869775763-849.069869775764-849.069869775764-849.069869775764ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 2.9e-15 1.0e+02 -18964.980392422782 -18964.980392422698 0 -18964.980392422694-18964.980392422753-18964.980392422720-18964.980392422709-18964.980392422709-18964.980392422698-18964.980392422720-18964.980392422698-18964.980392422698-18964.980392422720-18964.980392422698-18964.980392422694-18964.980392422705-18964.980392422698-18964.980392422673-18964.980392422680-18964.980392422698-18964.980392422698-18964.980392422720-18964.980392422709-18964.980392422713-18964.980392422687ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 2.2e-15 1.0e+02 -12943.673231341332 -12943.67323134125 0 -12943.673231341245-12943.673231341278-12943.673231341234-12943.673231341249-12943.673231341249-12943.673231341221-12943.673231341269-12943.673231341250-12943.673231341221-12943.673231341269-12943.673231341250-12943.673231341252-12943.673231341236-12943.673231341256-12943.673231341267-12943.673231341269-12943.673231341250-12943.673231341221-12943.673231341269-12943.673231341252-12943.673231341250-12943.673231341247ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 2.7e-15 1.0e+02 -25598.130377186080 -25598.130377186102 0 -25598.130377186124-25598.130377186146-25598.130377186124-25598.130377186058-25598.130377186058-25598.130377186113-25598.130377186168-25598.130377186073-25598.130377186113-25598.130377186168-25598.130377186073-25598.130377186069-25598.130377186051-25598.130377186157-25598.130377186102-25598.130377186128-25598.130377186073-25598.130377186113-25598.130377186168-25598.130377186051-25598.130377186033-25598.130377186098ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 2.2e-15 1.0e+02 -941.660675122609 -941.66067512260804 0 -941.660675122609-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122609-941.660675122609-941.660675122608-941.660675122610-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122606-941.660675122609ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 3.2e-15 1.0e+02 -15283.018032218348 -15283.018032218451 0 -15283.018032218451-15283.018032218439-15283.018032218437-15283.018032218453-15283.018032218453-15283.018032218451-15283.018032218444-15283.018032218419-15283.018032218451-15283.018032218444-15283.018032218419-15283.018032218430-15283.018032218453-15283.018032218455-15283.018032218402-15283.018032218426-15283.018032218419-15283.018032218451-15283.018032218444-15283.018032218453-15283.018032218461-15283.018032218451ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 3.4e-15 1.0e+02 -5307.534782330825 -5307.5347823308366 0 -5307.534782330821-5307.534782330829-5307.534782330837-5307.534782330841-5307.534782330841-5307.534782330818-5307.534782330840-5307.534782330835-5307.534782330818-5307.534782330840-5307.534782330835-5307.534782330839-5307.534782330841-5307.534782330838-5307.534782330841-5307.534782330842-5307.534782330835-5307.534782330818-5307.534782330840-5307.534782330818-5307.534782330830-5307.534782330840ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 4.8e-15 1.0e+02 -3333.557345854181 -3333.5573458541762 0 -3333.557345854188-3333.557345854186-3333.557345854185-3333.557345854171-3333.557345854171-3333.557345854188-3333.557345854171-3333.557345854169-3333.557345854188-3333.557345854171-3333.557345854169-3333.557345854176-3333.557345854170-3333.557345854175-3333.557345854182-3333.557345854172-3333.557345854169-3333.557345854188-3333.557345854171-3333.557345854182-3333.557345854192-3333.557345854181ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 3.0e-15 1.0e+02 -13395.794054369167 -13395.794054369191 0 -13395.794054369151-13395.794054369193-13395.794054369177-13395.794054369198-13395.794054369198-13395.794054369182-13395.794054369191-13395.794054369198-13395.794054369182-13395.794054369191-13395.794054369198-13395.794054369164-13395.794054369193-13395.794054369209-13395.794054369193-13395.794054369188-13395.794054369198-13395.794054369182-13395.794054369191-13395.794054369167-13395.794054369206-13395.794054369206ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.7e-15 1.0e+02 -1699.535304184783 -1699.5353041847829 0 -1699.535304184784-1699.535304184785-1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184786-1699.535304184782-1699.535304184783-1699.535304184786-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184786-1699.535304184782-1699.535304184784-1699.535304184785-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 3.5e-15 1.0e+02 -3536.662607697585 -3536.6626076975799 0 -3536.662607697580-3536.662607697583-3536.662607697592-3536.662607697592-3536.662607697592-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697582-3536.662607697584-3536.662607697581-3536.662607697584-3536.662607697579-3536.662607697579-3536.662607697579-3536.662607697587-3536.662607697582-3536.662607697585ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.758721798835 -37.758721798836 0 -37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438870459002 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623684262 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999982999999 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077966980001 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123512240001 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.4162708651839999 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344280962964 -1.344280962964 0 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.408879880907 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 7.1e-15 1.0e+02 -19601.624766751498 -19601.624766751072 0 -19601.624766751098-19601.624766751043-19601.624766751094-19601.624766751025-19601.624766751025-19601.624766750934-19601.624766751040-19601.624766751138-19601.624766750934-19601.624766751040-19601.624766751138-19601.624766751127-19601.624766751138-19601.624766751072-19601.624766751047-19601.624766750989-19601.624766751138-19601.624766750934-19601.624766751040-19601.624766751098-19601.624766751171-19601.624766751134ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619899999 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619855001 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.9897774741 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 4.5e-15 1.0e+02 -25598.253318868672 -25598.253318868832 0 -25598.253318868748-25598.253318868829-25598.253318868832-25598.253318868861-25598.253318868861-25598.253318868850-25598.253318868770-25598.253318868919-25598.253318868850-25598.253318868770-25598.253318868919-25598.253318868879-25598.253318868872-25598.253318868759-25598.253318868763-25598.253318868814-25598.253318868919-25598.253318868850-25598.253318868770-25598.253318868752-25598.253318868716-25598.253318868879ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.356859139125 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173013599999 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364936199998 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.038182392054000001 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.8476301873879999 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582097199999 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 3.3e-13 2.1e+00 -24.243036046113001 -24.243036046114 0 -24.243036046113-24.243036046110-24.243036046114-24.243036046106-24.243036046106-24.243036046111-24.243036046116-24.243036046114-24.243036046111-24.243036046116-24.243036046114-24.243036046116-24.243036046115-24.243036046108-24.243036046113-24.243036046115-24.243036046114-24.243036046111-24.243036046116-24.243036046115-24.243036046113-24.243036046113ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.8387513240710001 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927408989998 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142107928 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 4.6e-10 8.6e+05 3762956.0625764877 3762956.0620535472 0 3762956.06257060683762956.06124729903762956.06266636633762956.06186913843762956.06186913843762956.06057519793762956.06289433043762956.06277798443762956.06057519793762956.06289433043762956.06277798443762956.06273083953762956.06379829953762956.06277914353762956.06205354723762956.06190627073762956.06277798443762956.06057519793762956.06289433043762956.06176328013762956.06145520373762956.0614127074ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 0.0e+00 1.0e+02 -2.8616551247 -2.8616551246999999 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154435219996 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908568791 0 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791 -37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-pseudo/C-HF-q4-semi.inp 56 1.0e-06 1.1e-08 9.5e+01 7.4532330859 7.4532330296999998 0 7.45323300037.45323307197.45323298007.45323302907.45323302907.45323302917.45323302977.45323310827.45323302917.45323302977.45323310827.45323298807.45323298107.45323303387.45323305557.45323301437.45323310827.45323302917.45323302977.45323304617.45323303877.4532330598ATOM/regtest-pseudo/C-HF-q4-semi.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 9.7e-09 1.0e+02 7.4541227593 7.4541228186000001 0 7.45412275187.45412274617.45412275497.45412278317.45412278317.45412283557.45412286297.45412282227.45412283557.45412286297.45412282227.45412281867.45412282017.45412280207.45412276367.45412275217.45412282227.45412283557.45412286297.45412284007.45412276557.4541228111ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp 56 1.0e-06 1.1e-08 9.0e+01 7.3738760034 7.3738759740999997 0 7.37387600887.37387594367.37387598927.37387597847.37387597847.37387597417.37387602907.37387595607.37387597417.37387602907.37387595607.37387593907.37387594017.37387592687.37387600667.37387589237.37387595607.37387597417.37387602907.37387593317.37387597917.3738759981ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num.inp 56 1.0e-06 1.4e-08 7.3e+01 7.3738759652 7.3738759728999996 0 7.37387604417.37387597377.37387590477.37387587157.37387587157.37387596337.37387597297.37387592007.37387596337.37387597297.37387592007.37387597747.37387599137.37387598307.37387601087.37387600317.37387592007.37387596337.37387597297.37387589957.37387592337.3738759783ATOM/regtest-pseudo/C-rsPBE-q4-num.inp
ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp 56 1.0e-06 1.4e-08 7.3e+01 7.3738759429 7.3738759355000001 0 7.37387590027.37387592167.37387589047.37387590387.37387590387.37387593557.37387597237.37387596847.37387593557.37387597237.37387596847.37387592617.37387591117.37387598847.37387603637.37387595387.37387596847.37387593557.37387597237.37387600987.37387594417.3738759140ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835366124997 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.9237827359 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503802599998 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383365819996 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 2.0e-04 2.5e+01 21.5230740778 21.5232001589 0 21.527524105021.522076548421.523095199721.520474147621.520474147621.524341930521.523200158921.521508625521.524341930521.523200158921.521508625521.524753502621.525212905421.521893858421.523294274021.524459082421.521508625521.524341930521.523200158921.524753223221.522338532321.5241507690ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 1.4e-05 3.6e+00 1463.8990228046 1463.9183268294 0 1463.91832682941463.93593691341463.92304064261463.92170316051463.92170316051463.89789098251463.91330181021463.91929718601463.89789098251463.91330181021463.91929718601463.93893970001463.90569396101463.93616584051463.91491267601463.92966882831463.91929718601463.89789098251463.91330181021463.90252310141463.91720310321463.9105188556ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 1.8e-07 2.2e+00 2.5428630897 2.5428631340000001 0 2.54286353152.54286313402.54286335522.54286326522.54286326522.54286292892.54286314382.54286310812.54286292892.54286314382.54286310812.54286311622.54286273982.54286330612.54286345592.54286295562.54286310812.54286292892.54286314382.54286359402.54286315312.5428629264ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/Li_NLCC.inp 61 1.0e-12 0.0e+00 1.0e+02 0.5527955347 0.55279553469999998 0 0.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.5527955347ATOM/regtest-pseudo/Li_NLCC.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 7.8e-10 1.3e+03 30.4819187720 30.481918796900001 0 30.481918780730.481918780130.481918790130.481918791230.481918791230.481918796930.481918802330.481918801930.481918796930.481918802330.481918801930.481918797630.481918787830.481918773030.481918796830.481918775030.481918801930.481918796930.481918802330.481918778830.481918789330.4819188040ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 4.3e-08 2.3e+01 2055.4453718494 2055.4452026091999 0 2055.44512011032055.44520883642055.44527777362055.44520260922055.44520260922055.44511447232055.44523834872055.44515032012055.44511447232055.44523834872055.44515032012055.44515659192055.44520000892055.44521048352055.44529093632055.44511942932055.44515032012055.44511447232055.44523834872055.44527377022055.44523989922055.4452210239ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 7.5e-10 6.7e+05 0.9385713054E-01 0.093857165300000003 0 0.9385716537E-010.9385716534E-010.9385716535E-010.9385716529E-010.9385716529E-010.9385716534E-010.9385716530E-010.9385716530E-010.9385716534E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716529E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716534E-010.9385716530E-010.9385716532E-010.9385716534E-010.9385716535E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 0.0e+00 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82072731467941 -5.8207273146794103 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82159061359821 -5.8215906135982003 0 -5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359821DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 1.4e-14 2.1e+00 -0.71042952969308004 -0.71042952969308004 0 -0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 1.1e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008775-131.08636939008778-131.08636939008778-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008764-131.08636939008767-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008784-131.08636939008781-131.08636939008767-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 4.3e-16 4.0e+01 -131.07999691054360 -131.07999691054357 0 -131.07999691054354-131.07999691054354-131.07999691054357-131.07999691054360-131.07999691054360-131.07999691054354-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054351-131.07999691054351-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054360-131.07999691054360-131.07999691054357-131.07999691054360-131.07999691054354-131.07999691054357-131.07999691054357DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 2.2e-16 4.0e+00 -131.07520911566399 -131.07520911566399 0 -131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566402-131.07520911566399-131.07520911566402-131.07520911566399-131.07520911566397-131.07520911566399DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 8.7e-16 5.0e+00 -131.07520911521166 -131.07520911521175 0 -131.07520911521178-131.07520911521172-131.07520911521175-131.07520911521175-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521172-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521175-131.07520911521178-131.07520911521175-131.07520911521178-131.07520911521172-131.07520911521163-131.07520911521175DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 1.1e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008775-131.08636939008778-131.08636939008778-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008764-131.08636939008767-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008784-131.08636939008781-131.08636939008767-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008767DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 2.2e-15 1.0e+00 -4.86560729572791 -4.8656072957279104 0 -4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572790-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 2.0e-15 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 8.8e-16 1.0e+01 -10.063582034753917 -10.06358203475393 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611632954554 -4.0861163295455496 0 -4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611630192434 -4.0861163019243403 0 -4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08519715577319 -4.0851971557731899 0 -4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08612900850098 -4.08612900850098 0 -4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 1.0e-12 4.3e-16 1.0e+02 -32.67544573650541 -32.675445736505402 0 -32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650540DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 1.0e-12 2.6e-15 1.0e+02 -4.08521550626912 -4.0852155062691304 0 -4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952945092 0.23499952945092001 0 0.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.23499952945092DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 1.0e-14 4.9e+03 -3.91584441338064 -3.9158444133806101 0 -3.91584441338065-3.91584441338064-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 1.4e-15 1.0e+00 -13.76936383448730 -13.76936383448731 0 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448730-13.76936383448729DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 7.7e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591556-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270597 0 -5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080944003 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 6.9e-15 3.0e+00 -5.75087369849484 -5.7508736984948898 0 -5.75087369849485-5.75087369849490-5.75087369849490-5.75087369849489-5.75087369849489-5.75087369849485-5.75087369849489-5.75087369849489-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849489-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849486-5.75087369849489-5.75087369849490-5.75087369849489-5.75087369849490-5.75087369849485-5.75087369849486DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 1.2e-14 4.9e+00 -5.75463063389089 -5.7546306338909803 0 -5.75463063389091-5.75463063389096-5.75463063389096-5.75463063389098-5.75463063389098-5.75463063389094-5.75463063389097-5.75463063389097-5.75463063389102-5.75463063389100-5.75463063389098-5.75463063389103-5.75463063389103-5.75463063389104-5.75463063389093-5.75463063389099-5.75463063389097-5.75463063389103-5.75463063389097-5.75463063389098-5.75463063389098-5.75463063389098DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 6.9e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657273-5.75817760657272-5.75817760657272-5.75817760657273-5.75817760657273-5.75817760657269-5.75817760657271-5.75817760657271-5.75817760657272-5.75817760657270-5.75817760657273-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657268-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657270-5.75817760657270DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.60300975790435 -5.6030097579043501 0 -5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790436-5.60300975790435-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.74238713882779 -5.7423871388277901 0 -5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.71482283252281 -5.7148228325228096 0 -5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252280DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 3.4e-15 1.0e+00 -5.72519022607777 -5.7251902260777898 0 -5.72519022607777-5.72519022607779-5.72519022607779-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607777DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.7508739175153698 0 -5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75463073188988 -5.7546307318898799 0 -5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 3.0e-15 1.0e+05 -130.55701170331295 -130.55701160134802 0 -130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134808-130.55701160134805-130.55701160134808-130.55701160134805-130.55701160134802-130.55701160134763-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134802-130.55701160134802-130.55701160134774-130.55701160134805-130.55701160134802-130.55701160134794-130.55701160134771DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 8.7e-16 3.0e+05 -130.54671457542995 -130.54671457542997 0 -130.54671457543000-130.54671457543000-130.54671457542997-130.54671457543003-130.54671457543000-130.54671457543003-130.54671457543003-130.54671457543006-130.54671457542997-130.54671457542992-130.54671457542986-130.54671457542989-130.54671457542997-130.54671457542989-130.54671457542989-130.54671457543003-130.54671457543006-130.54671457542995-130.54671457543003-130.54671457543006-130.54671457542997-130.54671457542992DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 1.1e-15 1.0e+06 -130.53135429262704 -130.5313544514583 0 -130.53135445145824-130.53135445145838-130.53135445145830-130.53135445145827-130.53135445145821-130.53135445145838-130.53135445145830-130.53135445145830-130.53135445145836-130.53135445145824-130.53135445145844-130.53135445145830-130.53135445145841-130.53135445145841-130.53135445145841-130.53135445145830-130.53135445145830-130.53135445145827-130.53135445145830-130.53135445145830-130.53135445145838-130.53135445145833DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 1.1e-15 1.0e+05 -130.55701202522684 -130.55701202522692 0 -130.55701202522692-130.55701202522698-130.55701202522698-130.55701202522690-130.55701202522704-130.55701202522701-130.55701202522698-130.55701202522698-130.55701202522684-130.55701202522684-130.55701202522681-130.55701202522687-130.55701202522684-130.55701202522681-130.55701202522678-130.55701202522698-130.55701202522698-130.55701202522684-130.55701202522698-130.55701202522695-130.55701202522698-130.55701202522681DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 2.8e-15 1.0e+05 -130.55701170331295 -130.55701160134799 0 -130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134808-130.55701160134805-130.55701160134808-130.55701160134805-130.55701160134802-130.55701160134763-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134799-130.55701160134802-130.55701160134774-130.55701160134805-130.55701160134802-130.55701160134794-130.55701160134771DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.6e-15 4.0e+05 -131.25337238175840 -131.25337252595813 0 -131.25337252595833-131.25337252595816-131.25337252595796-131.25337252595804-131.25337252595821-131.25337252595787-131.25337252595813-131.25337252595818-131.25337252595779-131.25337252595781-131.25337252595835-131.25337252595799-131.25337252595779-131.25337252595827-131.25337252595827-131.25337252595807-131.25337252595818-131.25337252595813-131.25337252595813-131.25337252595799-131.25337252595790-131.25337252595787DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 8.7e-16 1.0e+06 -131.26536755467674 -131.26536755467671 0 -131.26536755467671-131.26536755467671-131.26536755467671-131.26536755467674-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467671-131.26536755467669-131.26536755467674-131.26536755467666-131.26536755467674-131.26536755467666-131.26536755467666-131.26536755467666-131.26536755467671-131.26536755467671-131.26536755467677-131.26536755467671-131.26536755467674-131.26536755467660-131.26536755467669DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 1.3e-15 4.0e+05 -130.77763673429416 -130.77763634728416 0 -130.77763634728421-130.77763634728424-130.77763634728419-130.77763634728416-130.77763634728419-130.77763634728421-130.77763634728419-130.77763634728419-130.77763634728410-130.77763634728410-130.77763634728410-130.77763634728399-130.77763634728404-130.77763634728402-130.77763634728404-130.77763634728424-130.77763634728419-130.77763634728416-130.77763634728419-130.77763634728416-130.77763634728407-130.77763634728402DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 1.7e-15 8.0e+05 -131.68099550861825 -131.68099550861825 0 -131.68099550861831-131.68099550861828-131.68099550861834-131.68099550861828-131.68099550861825-131.68099550861822-131.68099550861831-131.68099550861822-131.68099550861825-131.68099550861817-131.68099550861825-131.68099550861820-131.68099550861822-131.68099550861820-131.68099550861831-131.68099550861834-131.68099550861822-131.68099550861820-131.68099550861831-131.68099550861828-131.68099550861848-131.68099550861811DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 8.7e-16 8.0e+05 -131.33465894123017 -131.33465894123017 0 -131.33465894123029-131.33465894123020-131.33465894123017-131.33465894123023-131.33465894123017-131.33465894123020-131.33465894123017-131.33465894123023-131.33465894123006-131.33465894123006-131.33465894123006-131.33465894123006-131.33465894123012-131.33465894123015-131.33465894123006-131.33465894123015-131.33465894123023-131.33465894123017-131.33465894123017-131.33465894123020-131.33465894123026-131.33465894123012DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485675-130.41378131485672-130.41378131485672-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485649-130.41378131485655-130.41378131485675-130.41378131485655-130.41378131485655-130.41378131485666-130.41378131485675DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 1.7e-15 3.0e+05 -130.55609410509899 -130.55609411129305 0 -130.55609411129302-130.55609411129296-130.55609411129299-130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129313-130.55609411129311-130.55609411129313-130.55609411129308-130.55609411129313-130.55609411129313-130.55609411129305-130.55609411129296-130.55609411129302-130.55609411129328-130.55609411129305-130.55609411129305-130.55609411129302-130.55609411129305DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485675-130.41378131485672-130.41378131485672-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485652-130.41378131485655-130.41378131485675-130.41378131485655-130.41378131485655-130.41378131485666-130.41378131485675DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.75835628011220 -130.75835613183929 0 -130.75835613183929-130.75835613183929-130.75835613183924-130.75835613183929-130.75835613183929-130.75835613183924-130.75835613183929-130.75835613183929-130.75835613183949-130.75835613183946-130.75835613183946-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183949-130.75835613183924-130.75835613183929-130.75835613183949-130.75835613183929-130.75835613183929-130.75835613183941-130.75835613183949DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 1.3e-15 3.0e+05 -130.76542980403056 -130.76542984866683 0 -130.76542984866683-130.76542984866683-130.76542984866686-130.76542984866686-130.76542984866683-130.76542984866683-130.76542984866688-130.76542984866686-130.76542984866686-130.76542984866677-130.76542984866680-130.76542984866674-130.76542984866686-130.76542984866686-130.76542984866680-130.76542984866680-130.76542984866686-130.76542984866683-130.76542984866688-130.76542984866686-130.76542984866666-130.76542984866680DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587384-12.22963138587383-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587385-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 1.5e-15 5.0e+05 -130.43511524831297 -130.43511524968503 0 -130.43511524968503-130.43511524968505-130.43511524968508-130.43511524968508-130.43511524968505-130.43511524968505-130.43511524968503-130.43511524968508-130.43511524968491-130.43511524968488-130.43511524968486-130.43511524968483-130.43511524968483-130.43511524968483-130.43511524968491-130.43511524968505-130.43511524968508-130.43511524968494-130.43511524968503-130.43511524968500-130.43511524968517-130.43511524968488DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.06552855730937 -4.0655285573093698 0 -4.06552855730936-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730936DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 6.9e-15 4.0e+00 -5.75878702495205 -5.7587870249520998 0 -5.75878702495206-5.75878702495210-5.75878702495210-5.75878702495208-5.75878702495208-5.75878702495207-5.75878702495210-5.75878702495210-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495213-5.75878702495211-5.75878702495211-5.75878702495208-5.75878702495210-5.75878702495213-5.75878702495210-5.75878702495211-5.75878702495208-5.75878702495208DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392664500002 0 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970800004 0 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.14137181196 0 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.183162315 0 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890199997 0 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.41706633417099997 0 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402447999999 0 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492949900001 0 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.08299222629 0 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181169600001 0 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106377699999 0 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.042787124304000002 0 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.0118778830725 0 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340700002 0 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672622400001 0 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243991600001 0 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455049800007 0 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653028800002 0 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101885400004 0 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 7.5e-12 4.0e+00 0.400621469680E+03 400.62146967899997 0 0.400621469680E+030.400621469676E+030.400621469676E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469682E+030.400621469679E+030.400621469680E+030.400621469680E+030.400621469679E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 1.0e-11 3.0e+00 0.393987889378E+03 393.98788937799998 0 0.393987889378E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889380E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311736799999 0 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.03614456435 0 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891018700001 0 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.0263837188 0 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.04188113936 0 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611636700004 0 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914286599999 0 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.04188113933 0 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155385499999 0 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 5.3e-11 1.9e+01 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181224E-020.300193181224E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181224E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783008 0 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.79512460146 0 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.10790662421 0 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466637500001 0 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.000146091283588 0 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 1.3e-12 2.3e+00 0.757996144597E-04 7.5799614459800001e-05 0 0.757996144597E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144597E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902172499999 0 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0322667243 -0.032266724300000001 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.000237442973528 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116177499996 0 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 1.4e-14 1.5e+00 -1.2447346538555231 -1.2447346538555191 0 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855524-1.244734653855536Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 3.5e-14 5.8e+00 -1.2459294877174329 -1.2459294877174469 0 -1.245929487717433-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717490-1.245929487717490-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717476-1.245929487717490-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717405-1.245929487717447Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 2.3e-15 1.0e+00 -0.425959838400946 -0.42595983840094598 0 -0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.02316361253703 0 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.9e-15 3.0e+00 -1.023163702783028 -1.023163702783028 0 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783029-1.023163702783034Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 3.7e-13 5.5e+00 -1.084720514104845 -1.0847205141050149 0 -1.084720514104731-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514104731-1.084720514104959-1.084720514104959-1.084720514104788-1.084720514105072-1.084720514105072-1.084720514105129-1.084720514105129-1.084720514105300-1.084720514105243-1.084720514105015-1.084720514104959-1.084720514104788-1.084720514104959-1.084720514104731-1.084720514104617-1.084720514105129Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114008436802 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 7.9e-14 1.0e+00 -0.44554830102055099 -0.44554830102056903 0 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020551-0.445548301020534Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 2.2e-15 1.0e+00 -0.448621623307337 -0.44862162330733701 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
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Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707584016003 0 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
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Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588952921 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426124670001 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.0010053957720779999 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 8.8e-15 1.0e+00 0.11389003560341 0.11389003560341 0 0.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.113890035603409Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.04640393141 0 -0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 0.0e+00 1.0e+12 0.0000000140 1.4e-08 0 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 2.8e-03 2.2e+00 3.6300000000000001e-08 3.6300000000000001e-08 0 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 0.0e+00 4.0e+11 5.1399999999999997e-08 5.1399999999999997e-08 0 0.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.0000000514Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-14 0.0e+00 1.0e+00 0.0000000017 1.6999999999999999e-09 0 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 4.4e-14 2.0e+00 0.045112873818485999 0.045112873818485999 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184840.045112873818487Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp 11 4.0e-13 2.7e-13 1.5e+00 -2.0682219291060728 -2.068221929106187 0 -2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106244-2.068221929106244-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106130-2.068221929106130-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106244-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929105619-2.068221929106187Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0e+00 6.0e+11 0.0000000326 3.2600000000000001e-08 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 2.6e-15 1.0e+00 -0.386352316921446 -0.386352316921446 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446Fist/regtest-1-4/multipole_dipole.dbg_f.inp
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Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 2.0e-13 3.0e+00 -0.38754686934573401 -0.38754686934576199 0 -0.387546869345726-0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345762-0.387546869345726-0.387546869345776-0.387546869345776-0.387546869345734-0.387546869345762-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345769-0.387546869345762-0.387546869345776-0.387546869345734-0.387546869345776-0.387546869345726-0.387546869345684-0.387546869345748Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0e+00 1.0e+14 0.0000000107 1.07e-08 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
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Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 1.9e-14 2.1e+00 -0.964925621217121 -0.964925621217121 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 5.0e-13 2.0e+00 -1.0264752856214729 -1.026475285621643 0 -1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621643-1.026475285621700-1.026475285621757-1.026475285621643-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621473-1.026475285621132-1.026475285621586Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 0.0e+00 7.0e+11 5.7900000000000002e-08 5.7900000000000002e-08 0 0.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.0000000579Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375664704477E-02 0.0037566470447699999 0 0.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 0.375555760821E-02 0.0037555576082099998 0 0.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-02Fist/regtest-1-4/water_atprop_pme.inp
Fist/regtest-1-4/water_atprop_spme.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02Fist/regtest-1-4/water_atprop_spme.inp
Fist/regtest-1-4/water_charge_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 2.5e-12 4.0e+00 -0.396497432806E-03 -0.00039649743280699998 0 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643674836100002 -0.00039643674836100002 0 -0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039649743280699998 -0.00039649743280699998 0 -0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 0.0e+00 7.0e+02 -0.287254064957E+00 -0.28725406495700001 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 0.0e+00 2.0e+03 -0.286918916536E+00 -0.28691891653599999 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 0.0e+00 5.0e+03 -0.283975150003 -0.283975150003 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00Fist/regtest-10/2gly_mtd_rprmsd.inp
Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.189300330270E-03 -0.00018930033027000001 0 -0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03-0.189300330270E-03Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442123700002 0 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991146700001 0 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.6982914564 0 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845577600001 0 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.7676373113 0 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806911799999 0 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01Fist/regtest-10/nh3-meta-1.inp
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Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 3.9e-12 2.1e+00 0.256487807803E-02 0.00256487807803 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807803E-02Fist/regtest-10/nh3-meta-3.inp
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Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668994500003 0 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
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Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365097800002 0 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163530100001 0 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187405399998 0 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106841000002 0 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739771000001 0 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 4.6e-12 2.2e+00 -0.215250233163E-04 -2.15250233163e-05 0 -0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.00113616767819 0 0.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-02Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.00270339895452 0 0.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-02Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.0054902773209900002 0 0.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-02Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218641199999 0 -0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027022900004 0 -0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140235299999 0 -0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652447000004 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 1.7e-07 1.2e+03 -0.1961397953 -0.1961397926 0 -0.1961397873-0.1961397840-0.1961397822-0.1961397928-0.1961397878-0.1961397996-0.1961398041-0.1961398022-0.1961397713-0.1961397812-0.1961397946-0.1961398199-0.1961397808-0.1961398263-0.1961398264-0.1961397824-0.1961398004-0.1961398053-0.1961398041-0.1961397850-0.1961397926-0.1961397706Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.6e-05 4.9e+00 -0.19517552769999999 -0.19517554910000001 0 -0.1951723560-0.1951755531-0.1951755532-0.1951755491-0.1951755491-0.1951724873-0.1951724564-0.1951723812-0.1951755624-0.1951755534-0.1951755679-0.1951755549-0.1951724403-0.1951728239-0.1951724534-0.1951755532-0.1951724026-0.1951724640-0.1951724564-0.1951755590-0.1951723595-0.1951755625Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996014 0 0.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-02Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.321706670827 0 -0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548901 0 0.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-02Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.000337730329915 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 4.5e-12 1.8e+02 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660599E-020.444220660599E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660599E-020.444220660597E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299490099996 0 -0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.433855168086 0 0.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+00Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0119785072 0.0119785072 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130896100001 0 -0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680500001 0 -0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595530800001 0 -0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590252700004 0 -0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590969899996 0 -0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380682999999 0 -0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950937600001 0 -0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 3.2e-09 1.3e+00 -1.68009364663 -1.6800936466 0 -0.168009364820E+01-0.168009365195E+01-0.168009365195E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364973E+01-0.168009364660E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 3.3e-09 2.4e+00 -1.68087079556 -1.6808707952299999 0 -0.168087079778E+01-0.168087080078E+01-0.168087080078E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079968E+01-0.168087079523E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.13809394398007099 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 0.0e+00 1.0e+00 3.217393655177664 3.2173936551776641 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 0.0e+00 1.0e+00 2.580760859555949 2.5807608595559488 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.0153983716098 0 -0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.030606737356600001 0 -0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 1.4e-12 2.1e+00 0.705966204146E-03 0.00070596620414499999 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204146E-030.705966204145E-03Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.0012567195124500001 0 0.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-02Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083133500002 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-02Fist/regtest-12/water_3_dist_inter.inp
Fist/regtest-12/water_3_dist_inter2.inp 2 1.0e-11 6.6e-12 1.5e+00 -0.00015041643107799999 -0.00015041643107799999 0 -0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629578800001 0 0.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-02Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 6.9e-12 1.0e+00 -0.145189973904E-03 -0.000145189973904 0 -0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.0038566181033000001 0 0.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-02Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240800001 0 -0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.0011344775683 0 0.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-02Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 9.5e-10 2.1e+00 -6.4367113013499999 -6.43671130284 0 -0.643671130135E+01-0.643671130873E+01-0.643671130873E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130898E+01-0.643671130284E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.344430914415782 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886709969301 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721198355301 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.036554090374404997 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879801888003 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.105177118522E+02 -10.5177118522 0 -0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02-0.105177118522E+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286209000002 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 6.8e-16 1.0e+00 1.313453412771051 1.313453412771052 0 1.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.015367750775911 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226203899999 0 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225134300001 0 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 5.9e-12 3.4e+00 -0.170320310331E+00 -0.17032031033200001 0 -0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310332E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310331E+00-0.170320310331E+00-0.170320310332E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237555799999 0 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.174623742212 0 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.11636536623e-07 0 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.734695738723E+00 0.73469573872299998 0 0.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+000.734695738723E+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 0.0e+00 1.0e+00 3.691532536434223 3.6915325364342229 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.00353494165664 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 1.0e-15 1.0e+00 17.200199874623529 17.200199874623529 0 17.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351517.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462351817.200199874623515Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294573800003 0 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694615199999 0 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.00465541396806 0 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.00466434098306 0 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565791900001 0 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.000190599068492 -0.000190599068492 0 -0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905564000001 0 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009315100004 0 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 4.0e-11 5.0e+00 -0.0075284445289499997 -0.0075284445289399999 0 -0.752844452924E-02-0.752844452864E-02-0.752844452873E-02-0.752844452905E-02-0.752844452908E-02-0.752844452888E-02-0.752844452894E-02-0.752844452912E-02-0.752844452891E-02-0.752844452899E-02-0.752844452871E-02-0.752844452911E-02-0.752844452908E-02-0.752844452917E-02-0.752844452868E-02-0.752844452886E-02-0.752844452876E-02-0.752844452904E-02-0.752844452894E-02-0.752844452880E-02-0.752844452889E-02-0.752844452871E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.4e-10 2.4e+00 -0.0087614863493099999 -0.0087614863501499999 0 -0.876148634913E-02-0.876148635148E-02-0.876148635015E-02-0.876148635115E-02-0.876148635220E-02-0.876148634878E-02-0.876148635059E-02-0.876148635035E-02-0.876148634838E-02-0.876148635310E-02-0.876148634973E-02-0.876148634981E-02-0.876148634926E-02-0.876148634833E-02-0.876148634879E-02-0.876148635155E-02-0.876148635044E-02-0.876148634765E-02-0.876148635059E-02-0.876148634899E-02-0.876148635026E-02-0.876148634999E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 7.1e-12 1.4e+00 -0.0098079474489199993 -0.0098079474489100003 0 -0.980794744890E-02-0.980794744898E-02-0.980794744890E-02-0.980794744891E-02-0.980794744892E-02-0.980794744892E-02-0.980794744890E-02-0.980794744894E-02-0.980794744891E-02-0.980794744889E-02-0.980794744888E-02-0.980794744888E-02-0.980794744889E-02-0.980794744891E-02-0.980794744892E-02-0.980794744891E-02-0.980794744890E-02-0.980794744891E-02-0.980794744890E-02-0.980794744892E-02-0.980794744889E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 3.6e-12 2.8e+00 -0.827793953456E-02 -0.0082779395345499995 0 -0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953458E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953455E-02-0.827793953454E-02-0.827793953454E-02-0.827793953454E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953457E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 4.1e-12 2.4e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933341E-02-0.975271933346E-02-0.975271933343E-02-0.975271933344E-02-0.975271933343E-02-0.975271933341E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933341E-02-0.975271933342E-02-0.975271933343E-02-0.975271933343E-02-0.975271933341E-02-0.975271933342E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490569500001 0 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655256300003 0 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916286200005 0 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338180999996 0 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129400001 0 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319846799998 0 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388539199998 0 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 1.2e-12 4.0e+00 -8.0220274432699995E-05 -8.0220274432600005e-05 0 -0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422264799999 0 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970100002 0 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955401100005 0 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 1.7e-12 1.8e+00 -0.58993480332299997 -0.58993480332299997 0 -0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.595881653299 0 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302688800002 0 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393580400002 0 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.6e-03 1.6e+00 1.9802000000000001e-06 1.9784e-06 0 0.00000197840.00000197830.00000197840.00000197810.00000197790.00000197810.00000197800.00000197790.00000198180.00000198240.00000198270.00000198350.00000198320.00000198320.00000198340.00000197840.00000197800.00000198180.00000197800.00000197810.00000197990.0000019824Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962242499999 0 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 2.3e-10 4.3e+00 -7.7442661855899999 -7.74426618721 0 -0.774426618559E+01-0.774426618540E+01-0.774426618540E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618698E+01-0.774426618721E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 4.0e-10 2.3e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999568E+01-0.642809999568E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999719E+01-0.642809999464E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.6e-06 1.1e+03 -0.3582893449 -0.3565450054 0 -0.3565466437-0.3565462798-0.3565462798-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565438606-0.3565450054Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187527999995 0 -0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380700005 0 -0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1257394724 -0.1257394724 0 -0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300854 -0.1185300854 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732794100001 0 -0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855427200002 0 -0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.494799779 0 -0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260800975099 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499182000004 0 -0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783658499997 0 -0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611086518001 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 2.935980450547099 2.935980450547099 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557124380005 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.0112600280917 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903468200002 0 -0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.612567635316 -0.612567635316 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660699998 0 -0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.61256754941299996 -0.61256754941299996 0 -0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246004299999 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497103399999 0 -0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402252400001 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.5520435455 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276716799999 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685787500001 0 -0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090807800003 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00 -0.573500908078E+00Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.7e-02 1.7e+00 0.00104137484729 0.0010311781176199999 0 0.104312613924E-020.101790434233E-020.101790434233E-020.103330417345E-020.103117811762E-020.104312613924E-020.103117811762E-020.103117811762E-020.104312613924E-020.104902138757E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103330417345E-020.103117811762E-020.104348759338E-020.103117811762E-020.104312613924E-02 0.104902138757E-02Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800799999 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02 0.160734238008E-02Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.000200251478411 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03 0.200251478411E-03Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 4.3e-12 2.1e+00 0.232271778520E-03 0.00023227177852 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-03 0.232271778520E-03Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 1.3e-12 2.3e+00 0.769155421056E-03 0.00076915542105499999 0 0.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-03 0.769155421055E-03Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159573400001 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00 -0.188181595734E+00Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.16122823967300001 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00 -0.161228239673E+00Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995563300001 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00 0.146699955633E+00Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744511900002 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01 0.334467445119E-01Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170861E-030.800426170861E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-03Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 3.7e-12 1.1e+00 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170861E-030.800426170861E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-03Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 6.1e-12 1.6e+01 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133119E-030.813931133119E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03 0.813931133124E-03Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 6.1e-12 1.6e+01 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133120E-030.813931133120E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-03 0.813931133125E-03Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310837E-020.646389310837E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-02 0.646389310857E-02Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 0.646562668092E-02Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 3.2e-11 2.2e+01 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876291E-010.124972876291E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-01 0.124972876295E-01Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 3.4e-11 2.3e+01 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065248E-020.877162065248E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-02 0.877162065278E-02Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 7.0e-11 5.7e+01 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688834E-020.171895688834E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-02 0.171895688846E-02Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 1.7e-11 1.8e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01 0.176743868470E-01Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 8.7e-11 3.5e+01 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972500E-020.392783972500E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-02 0.392783972534E-02Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469051600001 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02 -0.734794690516E-02Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217452499999 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01 0.379102174525E-01Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 7.0e-16 7.0e+04 -25.423499443424980 -25.423499443424973 0 -25.423499443424976-25.423499443424973-25.423499443424973-25.423499443424973-25.423499443424969-25.423499443424980-25.423499443424969-25.423499443424973-25.423499443424976-25.423499443424969-25.423499443424991-25.423499443424980-25.423499443424980-25.423499443424983-25.423499443424973-25.423499443424973-25.423499443424973-25.423499443424976-25.423499443424969-25.423499443424969 -25.423499443424973Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420100001 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01 -0.110975214201E+01Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912402300003 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02 -0.785339124023E-02Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+00Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.103662033913 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00 0.103662033913E+00Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822600100003 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03 0.709668226001E-03Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 1.0e-12 3.8e+00 0.0095586840152099995 0.0095586840152099995 0 0.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-02 0.955868401521E-02Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716694000001 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01 0.116427166940E-01Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 1.5e-10 4.7e+00 0.014663352649999999 0.014663352649999999 0 0.146633526500E-010.146633526507E-010.146633526507E-010.146633526497E-010.146633526481E-010.146633526504E-010.146633526508E-010.146633526508E-010.146633526513E-010.146633526494E-010.146633526494E-010.146633526480E-010.146633526491E-010.146633526491E-010.146633526492E-010.146633526481E-010.146633526508E-010.146633526513E-010.146633526508E-010.146633526522E-01 0.146633526480E-01Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 0.0010863072Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 0.276479131856E-02 0.0027647913185599999 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02 0.276479131856E-02Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437219000002 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02 0.503664372190E-02Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288 -0.0000637288Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306 -0.0000637306Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813 -0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820 -0.0061030820Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.0e+00 6.0e+02 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-01 0.347129306924E-01Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 5.2e-06 1.9e+02 1503.8296069999999 1503.8300790000001 0 1503.8281271503.8277181503.8261581503.8324421503.8304241503.8248991503.8342121503.8284661503.8314401503.8315591503.8302581503.8280111503.8305111503.8274381503.8222311503.8272231503.8256721503.8319531503.8342121503.8243031503.8306311503.830079Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 8.1e-09 2.5e+00 1721.1518249999999 1721.1518289999999 0 1721.1518291721.1518301721.1518341721.1518191721.1518241721.1518371721.1518151721.1518291721.1518211721.1518221721.1518241721.1518301721.1518241721.1518311721.1518421721.1518311721.1518341721.1518201721.1518151721.1518381721.1518231721.151825Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.154489 1434.154489 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504999 1720.504999 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.156631 1434.1566310000001 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504985 1720.504985 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.506967 1720.506967 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 0.005710 0.0057099999999999998 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 0.0e+00 1.0e+00 -37.593284 -37.593283999999997 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_mode_sel.inp 18 2.0e-05 1.0e+00 2.0e-05 3370.329819 1 3370.3298193370.3298193370.3298193370.3298193370.3298193370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3298193370.3298193370.3251463370.3298193370.3298190.1876113370.325146Fist/regtest-5-vib/wat_mode_sel.inp
Fist/regtest-5-vib/wat_mode_sel_range.inp 18 7.0e-08 2.4e+02 2.9e-10 7.1623150000000004 10 7.1623157.1623157.1623157.1623157.1623157.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185347.1623157.1623151736.7185347.1623157.16231527.6855501736.718534Fist/regtest-5-vib/wat_mode_sel_range.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573611100001 0 -0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.0398739829 0 0.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+02Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168188099999 0 -0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 0.0e+00 2.0e+03 -123.302841454 -123.302841454 0 -0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.0e+00 4.0e+03 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995417000001 0 -0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490500001 0 0.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+00Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794986800003 0 -0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 9.1e-12 1.1e+01 0.21873884825500001 0.21873884825699999 0 0.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278615800002 0 -0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.767 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 0.0e+00 1.0e+12 443.013 443.01299999999998 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183700943310E-02 0.0018370094331 0 0.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-02Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.0111390529409 0 -0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561168100003 0 -0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337906100001 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396552699999 0 -0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.6877513078599999 0 -0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794484600001 0 -0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937361699998 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849400002 0 -0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 3.1e-11 2.6e+01 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668072E-020.646562668092E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 1.7e-11 1.8e+01 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868472E-010.176743868470E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.0559829150856 0 -0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.075739572366600005 -0.075739572366600005 0 -0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262339799997 0 -0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.0138487875314 0 -0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389056300002 0 -0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.000123695356882 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681704499999 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.396688628991E-02 0.0039668862899099998 0 0.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-020.396688628991E-02Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 0.367836190353E-03 0.00036783619035299998 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 1111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.774510363915E+02 -77.451036391499997 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996314-77.461096471996356-77.461096471996314-77.461096471996328-77.461096471996328-77.461096471996356-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996441-77.461096471996399-77.461096471996427-77.461096471996427-77.461096471996342-77.461096471996356-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471995660-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 9.0e-15 2.0e+00 -77.461096471996356 -77.461096471996356 0 -77.461096471996328-77.461096471996356-77.461096471996314-77.461096471996328-77.461096471996328-77.461096471996356-77.461096471996356-77.461096471996328-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996441-77.461096471996413-77.461096471996399-77.461096471996399-77.461096471996328-77.461096471996328-77.461096471996385-77.461096471996356-77.461096471996356-77.461096471995660-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.461096471996385 -77.461096471996385 0 -77.461096471996399-77.461096471996385-77.461096471996399-77.461096471996399-77.461096471996413-77.461096471996385-77.461096471996385-77.461096471996356-77.461096471996385-77.461096471996385-77.461096471996413-77.461096471996413-77.461096471996441-77.461096471996427-77.461096471996385-77.461096471996441-77.461096471996342-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 7.9e-15 1.0e+00 -77.461096471996257 -77.461096471996257 0 -77.461096471996242-77.461096471996242-77.461096471996257-77.461096471996271-77.461096471996257-77.461096471996242-77.461096471996242-77.461096471996257-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996456-77.461096471996413-77.461096471996413-77.461096471996470-77.461096471996242-77.461096471996271-77.461096471996385-77.461096471996242-77.461096471996242-77.461096471995646-77.461096471996385Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 3.2e-14 1.3e+00 -77.461096482422832 -77.461096482422832 0 -77.461096482422832-77.461096482422874-77.461096482422832-77.461096482422832-77.461096482422832-77.461096482422874-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420373-77.461096482422846-77.461096482422846-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482424367-77.461096482420359Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
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Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0.0e+00 1.0e+00 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.7e+00 6.4e-01 4.6877e-06 2.4837e-06 9 0.00000244520.00000248370.00000226650.00000228550.00000226670.00000248370.00000247430.00000236110.00001371320.00001370390.00001417340.00001388240.00001368460.00001395740.00001354380.00000221940.00000229440.00001371320.00000247430.00000248370.00000480110.0000137039Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
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Fist/regtest-7-1/uo2_nvt_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.709095213213E+01 -7.09095213213 0 -0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01-0.709095213213E+01Fist/regtest-7-1/uo2_nvt_1.inp
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Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520483143E+03 -118.52048314300001 0 -0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03Fist/regtest-7-1/uo2_shell_npe_1.inp
Fist/regtest-7-1/uo2_shell_npe_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483192177E+03 -118.48319217700001 0 -0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03Fist/regtest-7-1/uo2_shell_npe_2.inp
Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118447611436E+03 -118.447611436 0 -0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03-0.118447611436E+03Fist/regtest-7-1/uo2_shell_npe_2res.inp
Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512674801E+03 -118.512674801 0 -0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03-0.118512674801E+03Fist/regtest-7-1/uo2_shell_npe_3.inp
Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512945670E+03 -118.51294566999999 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118481755547E+03 -118.48175554700001 0 -0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03-0.118481755547E+03Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327382399999 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480543474E+03 -118.480543474 0 -0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03-0.118480543474E+03Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118068236454E+03 -118.068236454 0 -0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03-0.118068236454E+03Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118500766505E+03 -118.500766505 0 -0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03-0.118500766505E+03Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.264970082 0 -0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.998080269 0 -0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.479980258 0 -0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03Fist/regtest-7-1/uo2_shell_npti.inp
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Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.520798627 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
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Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.480159371 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 4.8e-15 1.0e+00 -118.506726020459837 -118.50672602045989 0 -118.506726020459894-118.506726020459894-118.506726020459780-118.506726020459837-118.506726020459894-118.506726020459837-118.506726020459837-118.506726020459837-118.506726020460462-118.506726020460178-118.506726020460007-118.506726020460178-118.506726020460121-118.506726020460121-118.506726020460178-118.506726020459894-118.506726020459780-118.506726020460349-118.506726020459837-118.506726020459837 -118.506726020460178Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0e-14 2.6e-15 1.0e+00 -77.451036422535751 -77.451036422535751 0 -77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535907-77.451036422535893-77.451036422535950-77.451036422535893-77.451036422535921-77.451036422535893-77.451036422535751-77.451036422535779-77.451036422535893-77.451036422535751-77.451036422535751 -77.451036422535907Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.426818554410275 -77.426818554410289 0 -77.426818554410275-77.426818554410275-77.426818554410289-77.426818554410275-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410232-77.426818554410232-77.426818554410303-77.426818554410289-77.426818554410232-77.426818554410218-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410289-77.426818554410289 -77.426818554410232Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.401271299843842 -77.401271299843842 0 -77.401271299843842-77.401271299843827-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843827-77.401271299843842-77.401271299843870-77.401271299843870-77.401271299843927-77.401271299843927-77.401271299843927-77.401271299843899-77.401271299843941-77.401271299843899-77.401271299843842-77.401271299843842-77.401271299843870-77.401271299843842-77.401271299843827 -77.401271299843884Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.384189078997920 -77.38418907899792 0 -77.384189078997906-77.384189078997949-77.384189078997935-77.384189078997920-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997920-77.384189078997892-77.384189078997878-77.384189078997906-77.384189078997878-77.384189078997892-77.384189078997892-77.384189078997863-77.384189078997920-77.384189078997935-77.384189078997892-77.384189078997949-77.384189078997920 -77.384189078997892Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 4.8e-14 1.0e+01 -77.223324647986928 -77.223324647988449 0 -77.223324647984995-77.223324647988264-77.223324647988278-77.223324647988449-77.223324647988449-77.223324647984811-77.223324647988505-77.223324647988520-77.223324647984725-77.223324647988449-77.223324647988520-77.223324647988491-77.223324647988477-77.223324647988477-77.223324647988520-77.223324647988363-77.223324647988491-77.223324647986914-77.223324647988505-77.223324647985123 -77.223324647988406Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420388-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420359-77.461096482420373-77.461096482420388-77.461096482420359-77.461096482420388-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359 -77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 3.4e-14 2.1e+00 -77.461096482422946 -77.461096482422946 0 -77.461096482422931-77.461096482423017-77.461096482422960-77.461096482422974-77.461096482422974-77.461096482423017-77.461096482423017-77.461096482422946-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420373-77.461096482420359-77.461096482420373-77.461096482420302-77.461096482422974-77.461096482422946-77.461096482420359-77.461096482423017-77.461096482423017 -77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.6e-14 2.6e+00 -118.53015882785337 -118.53015882785365 0 -118.530158827853825-118.530158827853938-118.530158827853938-118.530158827853882-118.530158827853825-118.530158827853654-118.530158827853825-118.530158827853882-118.530158827844588-118.530158827844758-118.530158827845781-118.530158827845497-118.530158827845099-118.530158827845440-118.530158827845042-118.530158827853882-118.530158827853882-118.530158827844758-118.530158827853825-118.530158827853654 -118.530158827844815Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp 11 1.0e-11 3.3e-14 3.0e+02 -118.530158827850585 -118.53015882785161 0 -118.530158827850187-118.530158827850300-118.530158827850983-118.530158827852745-118.530158827852574-118.530158827850187-118.530158827849846-118.530158827852460-118.530158827851977-118.530158827849988-118.530158827851011-118.530158827853967-118.530158827855502-118.530158827853285-118.530158827852091-118.530158827851551-118.530158827852063-118.530158827851466-118.530158827849846-118.530158827851608 -118.530158827851920Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3.0e-14 4.8e-15 3.0e+00 -118.530158827854791 -118.5301588278549 0 -118.530158827854706-118.530158827854677-118.530158827854677-118.530158827854848-118.530158827854677-118.530158827854677-118.530158827854905-118.530158827854677-118.530158827855473-118.530158827855274-118.530158827855303-118.530158827855161-118.530158827854791-118.530158827855274-118.530158827855161-118.530158827854677-118.530158827854819-118.530158827855189-118.530158827854905-118.530158827854933 -118.530158827855360Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 2.0e-15 1.0e+00 -77.461096432231159 -77.461096432231173 0 -77.461096432231159-77.461096432231173-77.461096432231145-77.461096432231159-77.461096432231159-77.461096432231173-77.461096432231159-77.461096432231159-77.461096432231230-77.461096432231244-77.461096432231273-77.461096432231329-77.461096432231315-77.461096432231273-77.461096432231315-77.461096432231159-77.461096432231145-77.461096432231230-77.461096432231159-77.461096432231173 -77.461096432231230Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 2.6e-15 1.0e+04 -77.448416774070523 -77.448416774070552 0 -77.448416774070566-77.448416774070523-77.448416774070495-77.448416774070523-77.448416774070509-77.448416774070552-77.448416774070552-77.448416774070495-77.448416774070438-77.448416774070736-77.448416774070751-77.448416774070736-77.448416774070495-77.448416774070736-77.448416774070751-77.448416774070523-77.448416774070495-77.448416774070452-77.448416774070552-77.448416774070552 -77.448416774070736Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 1.4e-14 7.1e+00 -77.448416774069074 -77.448416774068065 0 -77.448416774068065-77.448416774068065-77.448416774067880-77.448416774068662-77.448416774068662-77.448416774068065-77.448416774068065-77.448416774067240-77.448416774067397-77.448416774068889-77.448416774069159-77.448416774068988-77.448416774067240-77.448416774068960-77.448416774068804-77.448416774068747-77.448416774067326-77.448416774067383-77.448416774068065-77.448416774068065 -77.448416774068889Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 4.0e-15 1.0e+00 -77.448416774070864 -77.448416774070651 0 -77.448416774070651-77.448416774070594-77.448416774070651-77.448416774070580-77.448416774070608-77.448416774070651-77.448416774070637-77.448416774070594-77.448416774070964-77.448416774070949-77.448416774070921-77.448416774070907-77.448416774070921-77.448416774070822-77.448416774070878-77.448416774070623-77.448416774070637-77.448416774070907-77.448416774070637-77.448416774070623 -77.448416774070935Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.5e-15 1.0e+00 -77.447361627232752 -77.447361627232738 0 -77.447361627232766-77.447361627232738-77.447361627232766-77.447361627232766-77.447361627232752-77.447361627232752-77.447361627232766-77.447361627232766-77.447361627232681-77.447361627232681-77.447361627232624-77.447361627232667-77.447361627232681-77.447361627232652-77.447361627232709-77.447361627232766-77.447361627232766-77.447361627232709-77.447361627232766-77.447361627232738 -77.447361627232709Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 1.2e-15 1.0e+00 -118.468476040377197 -118.4684760403772 0 -118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377254-118.468476040377141-118.468476040377197-118.468476040377254-118.468476040377226-118.468476040377283-118.468476040377283-118.468476040377169-118.468476040377283-118.468476040377226-118.468476040377169-118.468476040377197-118.468476040377197-118.468476040377340-118.468476040377197-118.468476040377197 -118.468476040377226Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.400614122543701 -77.400614122543757 0 -77.400614122543701-77.400614122543757-77.400614122543701-77.400614122543743-77.400614122543757-77.400614122543729-77.400614122543729-77.400614122543729-77.400614122543786-77.400614122543800-77.400614122543786-77.400614122543757-77.400614122543757-77.400614122543800-77.400614122543686-77.400614122543715-77.400614122543715-77.400614122543786-77.400614122543729-77.400614122543772 -77.400614122543786Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455317-77.451043466455232-77.451043466455218-77.451043466455275-77.451043466455260-77.451043466455303-77.451043466455246-77.451043466455260-77.451043466455317-77.451043466455317-77.451043466455232-77.451043466455303-77.451043466455303 -77.451043466455232Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.6e-15 1.0e+00 -118.461799043114780 -118.46179904311478 0 -118.461799043114723-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043115150-118.461799043115207-118.461799043115207-118.461799043115093-118.461799043115150-118.461799043115093-118.461799043115150-118.461799043114723-118.461799043114780-118.461799043115150-118.461799043114780-118.461799043114780 -118.461799043115207Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 2.2e-15 1.0e+00 -77.400354384089582 -77.400354384089653 0 -77.400354384089553-77.400354384089653-77.400354384089596-77.400354384089596-77.400354384089596-77.400354384089653-77.400354384089610-77.400354384089582-77.400354384089724-77.400354384089738-77.400354384089823-77.400354384089752-77.400354384089781-77.400354384089752-77.400354384089752-77.400354384089610-77.400354384089553-77.400354384089724-77.400354384089610-77.400354384089610 -77.400354384089752Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549266-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549266-77.451036391549266-77.451036391549252-77.451036391549266-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549252 -77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 1.4e-15 1.0e+00 -118.463066793266336 -118.46306679326639 0 -118.463066793266279-118.463066793266336-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266336-118.463066793266393-118.463066793266393-118.463066793266449-118.463066793266393-118.463066793266506-118.463066793266506-118.463066793266393-118.463066793266563-118.463066793266449-118.463066793266279-118.463066793266393-118.463066793266449-118.463066793266393-118.463066793266336 -118.463066793266449Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.402157165972909 -77.402157165972923 0 -77.402157165972923-77.402157165972909-77.402157165972923-77.402157165972881-77.402157165972881-77.402157165972923-77.402157165972909-77.402157165972909-77.402157165972994-77.402157165972952-77.402157165972937-77.402157165972937-77.402157165972937-77.402157165972966-77.402157165972994-77.402157165972923-77.402157165972909-77.402157165972994-77.402157165972909-77.402157165972895 -77.402157165972937Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549266-77.451036391549252-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549252 -77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915493-118.463067373915493-118.463067373915550-118.463067373915607-118.463067373915607-118.463067373915493-118.463067373915521-118.463067373915521-118.463067373915095-118.463067373915095-118.463067373915152-118.463067373915266-118.463067373915209-118.463067373915152-118.463067373915095-118.463067373915493-118.463067373915521-118.463067373915095-118.463067373915521-118.463067373915493 -118.463067373915095Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.402162598499288 -77.402162598499316 0 -77.402162598499288-77.402162598499331-77.402162598499345-77.402162598499331-77.402162598499345-77.402162598499316-77.402162598499345-77.402162598499345-77.402162598499274-77.402162598499288-77.402162598499245-77.402162598499288-77.402162598499231-77.402162598499231-77.402162598499316-77.402162598499316-77.402162598499373-77.402162598499274-77.402162598499345-77.402162598499316 -77.402162598499274Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.471207246616927 -118.47120724661704 0 -118.471207246616984-118.471207246616927-118.471207246616927-118.471207246616984-118.471207246616984-118.471207246617041-118.471207246617041-118.471207246616984-118.471207246617155-118.471207246617155-118.471207246616984-118.471207246617098-118.471207246617155-118.471207246617098-118.471207246617098-118.471207246616927-118.471207246617041-118.471207246617155-118.471207246617041-118.471207246616984 -118.471207246617155Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 0.045987Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.041076 0.041076000000000001 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 0.041076Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.0e+00 1.0e+00 0.017655 0.017655000000000001 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 0.017655Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.0e+00 1.0e+00 0.008410 0.0084100000000000008 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 0.008410Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.6e-14 5.8e+00 -619.588154772236749 -619.58815477223504 0 -619.588154772237203-619.588154772237317-619.588154772237203-619.588154772236521-619.588154772238568-619.588154772235043-619.588154772235839-619.588154772237999-619.588154772226289-619.588154772229018-619.588154772230041-619.588154772229927-619.588154772231178-619.588154772229473-619.588154772230837-619.588154772236408-619.588154772236862-619.588154772225380-619.588154772235839-619.588154772235043 -619.588154772226744Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.426302152735047 -77.426302152735047 0 -77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735076-77.426302152735076-77.426302152735076-77.426302152734976-77.426302152734991-77.426302152734991-77.426302152734991-77.426302152734991-77.426302152735047-77.426302152735047-77.426302152735076-77.426302152735047-77.426302152735047 -77.426302152735062Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.379440574247923 -77.379440574247951 0 -77.379440574247923-77.379440574247937-77.379440574247909-77.379440574247937-77.379440574247937-77.379440574247951-77.379440574247923-77.379440574247937-77.379440574248093-77.379440574248122-77.379440574248136-77.379440574248079-77.379440574248093-77.379440574248122-77.379440574248136-77.379440574247937-77.379440574247909-77.379440574248093-77.379440574247923-77.379440574247951 -77.379440574248093Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.372160495540030 -77.372160495540044 0 -77.372160495540044-77.372160495540072-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540072-77.372160495540030-77.372160495539944-77.372160495539958-77.372160495540030-77.372160495540044-77.372160495540030-77.372160495540001-77.372160495540058-77.372160495540058-77.372160495540015-77.372160495540058-77.372160495540044 -77.372160495540001Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.136974966200E+01 -1.369749662 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145768067252E+01 -1.45768067252 0 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 4.6e-12 2.0e+00 -2.17671791223e-05 -2.17671791223e-05 0 -0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.210987116850E-02 0.0021098711685000001 0 0.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-02Fist/regtest-8/water_2.inp
Fist/regtest-8/water_vel.inp 2 6.0e-12 3.1e-12 2.0e+00 0.000326955141886 0.00032695514188700001 0 0.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-03Fist/regtest-8/water_vel.inp
Fist/regtest-9/H2O-32_NPT_CVSR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.599486060226E+00 -0.59948606022600004 0 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00Fist/regtest-9/H2O-32_NPT_CVSR.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.598703932963E+00 -0.59870393296299995 0 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609158139561E+00 -0.60915813956099996 0 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp
Fist/regtest-9/H2O-32_NPT_CVSR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.603458129778E+00 -0.60345812977799995 0 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00Fist/regtest-9/H2O-32_NPT_CVSR_R.inp
Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606158760439E+00 -0.60615876043899997 0 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp
Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494369558E+00 -0.59449436955799995 0 -0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00-0.594494369558E+00Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000216389653415 0.000216389653415 0 0.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.000216389653415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001968805442415 0.0019688054424150002 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000302525350669 0.00030252535066900002 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001975463094463 0.0019754630944630001 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.000309233059997 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
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Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002890736790409 0.0028907367904090001 0 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
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Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.240496263356153 -0.24049626335615201 0 -0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989709412699 0 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.14142714056900699 0 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391422006601 0 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.166636417376163 0 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.15719324932137099 0 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810497019999 0 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652755235401 0 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.19033798508334299 0 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.25187132933647599 0 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276504478599 0 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.19106528971506101 0 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929294491 0 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.205901899421172 -0.20590189942117201 0 -0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172-0.205901899421172Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772562839499 0 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.206348926910702 0 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093912121499 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 5.2e-15 1.0e+00 -35.644084174653557 -35.644084174653599 0 -35.644084174653472-35.644084174653564-35.644084174653543-35.644084174653514-35.644084174653571-35.644084174653557-35.644084174653599-35.644084174653607-35.644084174653713-35.644084174653763-35.644084174653784-35.644084174653699-35.644084174653685-35.644084174653770-35.644084174653763-35.644084174653564-35.644084174653599-35.644084174653742-35.644084174653599-35.644084174653571-35.644084174653543-35.644084174653713Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 4.0e-10 2.0e+00 -35.644084152053679 -35.644084151979904 0 -35.644084166188229-35.644084165743806-35.644084166206426-35.644084150853303-35.644084152123241-35.644084151345773-35.644084166010927-35.644084151710558-35.644084166356031-35.644084151979904-35.644084151897736-35.644084151885835-35.644084165212632-35.644084165921882-35.644084152080488-35.644084150691825-35.644084151630224-35.644084151043160-35.644084166010927-35.644084152101534-35.644084151447579-35.644084151362293Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 7.9e-14 1.3e+02 -35.644084203937524 -35.644084203938483 0 -35.644084203938768-35.644084203938483-35.644084203938668-35.644084203938917-35.644084203938171-35.644084203937716-35.644084203938327-35.644084203938590-35.644084203937119-35.644084203938888-35.644084203937311-35.644084203937012-35.644084203936139-35.644084203935826-35.644084203935662-35.644084203938789-35.644084203938661-35.644084203938057-35.644084203938327-35.644084203939450-35.644084203938881-35.644084203939414Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 7.2e-10 2.8e+00 -35.644084203808582 -35.644084203717632 0 -35.644084204739968-35.644084203800382-35.644084196152193-35.644084204968138-35.644084202708946-35.644084203717632-35.644084204974952-35.644084201177662-35.644084204948868-35.644084203188378-35.644084205048600-35.644084204616192-35.644084194803177-35.644084203992200-35.644084195585457-35.644084204875838-35.644084178043443-35.644084196457996-35.644084204974952-35.644084195453026-35.644084203542626-35.644084203205693Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 1.2e-12 8.1e+01 -1210.562919201514887 -1210.5629192019103 0 -1210.562919201769773-1210.562919202344801-1210.562919202249986-1210.562919202584226-1210.562919202641979-1210.562919201307068-1210.562919201792965-1210.562919201687009-1210.562919201553541-1210.562919202425292-1210.562919203397087-1210.562919201910290-1210.562919201881641-1210.562919201931891-1210.562919201265686-1210.562919201813202-1210.562919202207468-1210.562919202520334-1210.562919201792965-1210.562919202424155-1210.562919201306390-1210.562919202425292Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 5.3e-13 1.9e+02 -1210.460826328278017 -1210.4608263283039 0 -1210.460826328488793-1210.460826328280518-1210.460826328734811-1210.460826328532448-1210.460826328888288-1210.460826328303938-1210.460826328944449-1210.460826328738221-1210.460826328303710-1210.460826328280518-1210.460826328007670-1210.460826328440135-1210.460826328058147-1210.460826328837811-1210.460826328288476-1210.460826328497433-1210.460826328075427-1210.460826328279609-1210.460826328944449-1210.460826328279154-1210.460826328303940-1210.460826328280518Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 1.4e-13 7.1e+02 -1210.524637046745283 -1210.524637046916 0 -1210.524637046955604-1210.524637046745511-1210.524637046951284-1210.524637046954922-1210.524637046951511-1210.524637046745738-1210.524637046745738-1210.524637046956968-1210.524637046745283-1210.524637046745283-1210.524637046939233-1210.524637046972202-1210.524637046916041-1210.524637046939006-1210.524637046957423-1210.524637046897851-1210.524637046925591-1210.524637046746193-1210.524637046745738-1210.524637046745738-1210.524637046745280-1210.524637046745283Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 3.4e-15 1.0e+00 -35.644084205321462 -35.644084205321562 0 -35.644084205321448-35.644084205321647-35.644084205321647-35.644084205321533-35.644084205321562-35.644084205321604-35.644084205321668-35.644084205321683-35.644084205321477-35.644084205321505-35.644084205321519-35.644084205321519-35.644084205321519-35.644084205321519-35.644084205321604-35.644084205321583-35.644084205321668-35.644084205321477-35.644084205321668-35.644084205321576-35.644084205321569-35.644084205321562Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 6.2e-15 1.0e+00 -35.644084205340675 -35.644084205340718 0 -35.644084205340640-35.644084205340718-35.644084205340690-35.644084205340711-35.644084205340725-35.644084205340704-35.644084205340768-35.644084205340761-35.644084205340782-35.644084205340889-35.644084205340718-35.644084205340889-35.644084205340938-35.644084205340874-35.644084205340803-35.644084205340704-35.644084205340739-35.644084205340661-35.644084205340768-35.644084205340718-35.644084205340697-35.644084205340647Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 5.2e-15 2.0e+00 -35.644084195146633 -35.644084195146732 0 -35.644084195146554-35.644084195146682-35.644084195146711-35.644084195146633-35.644084195146675-35.644084195146640-35.644084195146746-35.644084195146782-35.644084195146732-35.644084195146775-35.644084195146831-35.644084195146590-35.644084195146817-35.644084195146768-35.644084195146917-35.644084195146704-35.644084195146817-35.644084195146711-35.644084195146746-35.644084195146732-35.644084195146732-35.644084195146796Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 2.8e-12 3.6e+00 -35.644084204213243 -35.64408420424239 0 -35.644084204254916-35.644084204265319-35.644084204264800-35.644084204208916-35.644084204243875-35.644084204254483-35.644084204182391-35.644084204168664-35.644084204244017-35.644084204242212-35.644084204202578-35.644084204265127-35.644084204249644-35.644084204216718-35.644084204265219-35.644084204242390-35.644084204142445-35.644084204216469-35.644084204182391-35.644084204264360-35.644084204194030-35.644084204257624Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 9.7e-10 4.1e+00 -35.644084195558335 -35.644084188580408 0 -35.644084188580408-35.644084201563487-35.644084192638950-35.644084203720915-35.644084185675837-35.644084203654643-35.644084155640151-35.644084170917353-35.644084186094801-35.644084154027809-35.644084201028150-35.644084187871456-35.644084198053960-35.644084167410739-35.644084182720093-35.644084173348723-35.644084194702906-35.644084177575515-35.644084155640151-35.644084192103506-35.644084204718368-35.644084196328798Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 6.7e-11 1.5e+00 -129.12247913626771 -129.12247913535725 0 -129.122479135348101-129.122479137065056-129.122479131870733-129.122479134074098-129.122479134389039-129.122479135135876-129.122479135357253-129.122479135248369-129.122479142045734-129.122479133630776-129.122479137196365-129.122479143988926-129.122479141626627-129.122479133627706-129.122479138424666-129.122479134820935-129.122479136517427-129.122479141063707-129.122479135357253-129.122479135437231-129.122479129729868-129.122479136154254Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 1.3e-10 3.1e+01 -129.05206532770148 -129.05206533070864 0 -129.052065330708643-129.052065333884315-129.052065328771448-129.052065336689083-129.052065333576877-129.052065320816524-129.052065329888109-129.052065332224799-129.052065338038403-129.052065341296981-129.052065335147716-129.052065333316762-129.052065330817385-129.052065323108678-129.052065329756431-129.052065333986604-129.052065328398385-129.052065329129732-129.052065329888109-129.052065314304684-129.052065325518640-129.052065340927300Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 3.0e-10 9.9e+00 -129.28637033131494 -129.28637031402712 0 -129.286370312449662-129.286370305994666-129.286370335562879-129.286370314027124-129.286370315392389-129.286370323030326-129.286370282730303-129.286370335131267-129.286370341903023-129.286370316587437-129.286370325769298-129.286370296797202-129.286370311382314-129.286370318397246-129.286370332382177-129.286370283944422-129.286370317157406-129.286370274863316-129.286370282730303-129.286370326984667-129.286370296700085-129.286370305914829Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 1.5e-12 1.9e+03 -129.23692670296523 -129.23692670290029 0 -129.236926702937239-129.236926702900291-129.236926702919192-129.236926702948296-129.236926702937382-129.236926702923540-129.236926702915611-129.236926702913081-129.236926702821165-129.236926702832392-129.236926702781915-129.236926702748605-129.236926702700941-129.236926702808290-129.236926702772166-129.236926702918367-129.236926702914502-129.236926702783052-129.236926702915611-129.236926702994282-129.236926702832591-129.236926702824007Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 9.6e-10 4.2e+00 -129.28637032411459 -129.28637032558962 0 -129.286370275935809-129.286370288460262-129.286370325589616-129.286370295142831-129.286370202033623-129.286370332914828-129.286370294994583-129.286370323798394-129.286370348047996-129.286370334205770-129.286370349247761-129.286370330948614-129.286370343092614-129.286370339499229-129.286370314914819-129.286370307853190-129.286370272519548-129.286370329830589-129.286370294994583-129.286370333086950-129.286370355114514-129.286370305491175Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 7.7e-12 1.3e+00 -129.28636945323004 -129.28636945350127 0 -129.286369453501266-129.286369453664264-129.286369453617908-129.286369453571069-129.286369453756606-129.286369453590851-129.286369453678390-129.286369453575077-129.286369452990982-129.286369453113053-129.286369452713188-129.286369452503379-129.286369453273778-129.286369452644635-129.286369452931012-129.286369453765445-129.286369453681061-129.286369452896793-129.286369453678390-129.286369453637832-129.286369453329030-129.286369453100860Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 5.9e-14 1.7e+00 -129.03437105082563 -129.03437105082753 0 -129.034371050829293-129.034371050827531-129.034371050829634-129.034371050829975-129.034371050829236-129.034371050829350-129.034371050829236-129.034371050829122-129.034371050819942-129.034371050822642-129.034371050820766-129.034371050822045-129.034371050820340-129.034371050823694-129.034371050821989-129.034371050829350-129.034371050828923-129.034371050820880-129.034371050829236-129.034371050829776-129.034371050824831-129.034371050821733Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 1.0e-09 2.0e+00 -129.2369243617301 -129.23692436900203 0 -129.236924344088266-129.236924369002026-129.236924368446523-129.236924299249466-129.236924323637538-129.236924324824713-129.236924376161426-129.236924342308185-129.236924492203059-129.236924488430930-129.236924495397915-129.236924456398810-129.236924498066770-129.236924469176273-129.236924439621248-129.236924320885663-129.236924331831460-129.236924491121755-129.236924376161426-129.236924353631792-129.236924349681402-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 9.5e-10 2.1e+00 -129.2369243617301 -129.23692436900203 0 -129.236924337166442-129.236924369002026-129.236924362599041-129.236924360199168-129.236924321326001-129.236924324824713-129.236924376161426-129.236924335154470-129.236924492203059-129.236924488430930-129.236924431766283-129.236924442424652-129.236924424886070-129.236924467487370-129.236924454958313-129.236924315841804-129.236924322473442-129.236924491121755-129.236924376161426-129.236924353631792-129.236924349681402-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.7e-09 2.6e+00 -129.22195126442756 -129.22195127452648 0 -129.221951266540401-129.221951274526475-129.221951266977328-129.221951276109621-129.221951268886073-129.221950279007785-129.221950279013299-129.221951271536113-129.221951282714258-129.221951276201708-129.221951293101000-129.221951288121375-129.221951281093624-129.221951282781276-129.221951282525026-129.221951269963256-129.221951274737393-129.221951270370454-129.221950279013299-129.221951272178728-129.221950279378063-129.221951293662414Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 6.7e-14 1.5e+00 -129.12318608682179 -129.1231860868206 0 -129.123186086815622-129.123186086820596-129.123186086819146-129.123186086819544-129.123186086822614-129.123186086817924-129.123186086816503-129.123186086819430-129.123186086822869-129.123186086827729-129.123186086825967-129.123186086825797-129.123186086829236-129.123186086825768-129.123186086826337-129.123186086822585-129.123186086818293-129.123186086827445-129.123186086816503-129.123186086819089-129.123186086819487-129.123186086823921Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 9.9e-10 2.0e+00 -129.28637032103501 -129.28637032983059 0 -129.286370294706160-129.286370288460262-129.286370318058346-129.286370327806651-129.286370340949105-129.286370332914828-129.286370294994583-129.286370327471218-129.286370348047996-129.286370334205770-129.286370323622577-129.286370308299894-129.286370370472724-129.286370347826505-129.286370332354096-129.286370369997940-129.286370201546845-129.286370329830589-129.286370294994583-129.286370333086950-129.286370355114514-129.286370305491175Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.7e-15 1.0e+00 -34.187394923767854 -34.187394923767869 0 -34.187394923767862-34.187394923767854-34.187394923767869-34.187394923767862-34.187394923767847-34.187394923767862-34.187394923767869-34.187394923767869-34.187394923767918-34.187394923767911-34.187394923767904-34.187394923767918-34.187394923767926-34.187394923767911-34.187394923767926-34.187394923767862-34.187394923767854-34.187394923767904-34.187394923767869-34.187394923767854-34.187394923767897-34.187394923767911Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 1.2e-08 1.6e+00 -34.187395701823966 -34.18739570173485 0 -34.187395587100582-34.187395701629008-34.187395702480870-34.187395829774736-34.187395701604878-34.187395836786678-34.187395701667128-34.187395517411417-34.187395704985633-34.187395555081025-34.187395775237086-34.187395723132902-34.187395701734850-34.187395290722840-34.187395285699409-34.187395763946121-34.187395701637207-34.187395713061328-34.187395701667128-34.187395856906456-34.187395693745508-34.187395757986557Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 1.3e-12 1.5e+00 -34.187395859433593 -34.187395859429451 0 -34.187395859424761-34.187395859437366-34.187395859429451-34.187395859429131-34.187395859441381-34.187395859430424-34.187395859428840-34.187395859457361-34.187395859426367-34.187395859427987-34.187395859428243-34.187395859427141-34.187395859429181-34.187395859427134-34.187395859431760-34.187395859436592-34.187395859443143-34.187395859426566-34.187395859428840-34.187395859430424-34.187395859438176-34.187395859475323Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 5.5e-10 3.7e+00 -34.187395863249009 -34.187395863771663 0 -34.187395867667384-34.187395865640362-34.187395861305070-34.187395847690617-34.187395863771663-34.187395845080722-34.187395857284365-34.187395867085911-34.187395864645211-34.187395868114379-34.187395864371943-34.187395867367186-34.187395861168071-34.187395866834329-34.187395862437100-34.187395863358027-34.187395863540857-34.187395864362209-34.187395857284365-34.187395862264502-34.187395864028716-34.187395856383638Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.187395867233498 -34.187395867233498 0 -34.187395867233505-34.187395867233519-34.187395867233533-34.187395867233505-34.187395867233498-34.187395867233498-34.187395867233519-34.187395867233519-34.187395867233448-34.187395867233448-34.187395867233448-34.187395867233448-34.187395867233434-34.187395867233448-34.187395867233441-34.187395867233519-34.187395867233519-34.187395867233434-34.187395867233519-34.187395867233519-34.187395867233448-34.187395867233434Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.187395869049013 -34.187395869049027 0 -34.187395869049027-34.187395869049027-34.187395869049048-34.187395869049013-34.187395869049027-34.187395869049034-34.187395869049027-34.187395869049027-34.187395869048999-34.187395869048991-34.187395869049006-34.187395869048991-34.187395869049055-34.187395869048991-34.187395869049027-34.187395869049027-34.187395869049027-34.187395869049013-34.187395869049027-34.187395869049027-34.187395869048942-34.187395869048949Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 2.4e-11 2.1e+00 -34.187395868578747 -34.187395868578911 0 -34.187395868578747-34.187395868578825-34.187395868578733-34.187395869391963-34.187395869391203-34.187395868578747-34.187395869391977-34.187395869391999-34.187395869391871-34.187395869393193-34.187395869390485-34.187395869391153-34.187395868578740-34.187395868578911-34.187395868578847-34.187395869390699-34.187395868578726-34.187395868578889-34.187395869391977-34.187395868578776-34.187395868578712-34.187395869392546Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.18739586621215 -34.187395866212164 0 -34.187395866212164-34.187395866212199-34.187395866212178-34.187395866212150-34.187395866212199-34.187395866212142-34.187395866212150-34.187395866212135-34.187395866212150-34.187395866212114-34.187395866212171-34.187395866212206-34.187395866212228-34.187395866212206-34.187395866212221-34.187395866212142-34.187395866212164-34.187395866212199-34.187395866212150-34.187395866212135-34.187395866212164-34.187395866212185Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 2.8e-09 1.5e+00 -34.187395819688689 -34.187395833760796 0 -34.187395802900376-34.187395810277046-34.187395839398725-34.187395798588355-34.187395849831319-34.187395786326405-34.187395815152072-34.187395835593257-34.187395826948716-34.187395816055194-34.187395845304302-34.187395780946680-34.187395844279870-34.187395835905534-34.187395842505701-34.187395837311982-34.187395739565403-34.187395833760796-34.187395815152072-34.187395842449703-34.187395836826013-34.187395783090857Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.165775691654950 -34.165775691654957 0 -34.165775691654943-34.165775691654950-34.165775691654964-34.165775691654950-34.165775691654950-34.165775691654950-34.165775691654943-34.165775691654950-34.165775691655014-34.165775691655007-34.165775691655021-34.165775691655035-34.165775691655014-34.165775691655007-34.165775691654993-34.165775691654957-34.165775691654957-34.165775691655021-34.165775691654943-34.165775691654950-34.165775691654943-34.165775691655028Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 6.0e-15 2.0e+00 -34.165775860241943 -34.165775860241965 0 -34.165775860241936-34.165775860241958-34.165775860241922-34.165775860241901-34.165775860241958-34.165775860241929-34.165775860241865-34.165775860241951-34.165775860242171-34.165775860242057-34.165775860242135-34.165775860242050-34.165775860242036-34.165775860241979-34.165775860242064-34.165775860242015-34.165775860241979-34.165775860241979-34.165775860241865-34.165775860241929-34.165775860241965-34.165775860241943Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-11 8.8e-12 1.1e+00 -34.165775838192260 -34.165775838192268 0 -34.165775838192268-34.165775838192225-34.165775838192268-34.165775838192268-34.165775838192239-34.165775838192239-34.165775838192260-34.165775838192246-34.165775838192324-34.165775838192324-34.165775838192253-34.165775838192339-34.165775838192275-34.165775838192296-34.165775838192275-34.165775838192225-34.165775838192260-34.165775838192317-34.165775838192260-34.165775838192239-34.165775838492536-34.165775838192268Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.165775835825670 -34.165775835825684 0 -34.165775835825684-34.165775835825684-34.165775835825691-34.165775835825670-34.165775835825670-34.165775835825720-34.165775835825656-34.165775835825713-34.165775835825677-34.165775835825720-34.165775835825698-34.165775835825627-34.165775835825748-34.165775835825663-34.165775835825677-34.165775835825634-34.165775835825748-34.165775835825684-34.165775835825656-34.165775835825720-34.165775835825684-34.165775835825684Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 1.7e-15 1.0e+00 -34.165775670048319 -34.165775670048305 0 -34.165775670048291-34.165775670048291-34.165775670048291-34.165775670048276-34.165775670048298-34.165775670048284-34.165775670048312-34.165775670048333-34.165775670048326-34.165775670048333-34.165775670048347-34.165775670048291-34.165775670048305-34.165775670048291-34.165775670048319-34.165775670048284-34.165775670048319-34.165775670048305-34.165775670048312-34.165775670048312-34.165775670048333-34.165775670048362Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 2.0e-15 1.0e+00 -35.282422070543703 -35.282422070543703 0 -35.282422070543717-35.282422070543703-35.282422070543703-35.282422070543717-35.282422070543710-35.282422070543738-35.282422070543731-35.282422070543738-35.282422070543682-35.282422070543703-35.282422070543667-35.282422070543682-35.282422070543674-35.282422070543689-35.282422070543710-35.282422070543724-35.282422070543753-35.282422070543667-35.282422070543731-35.282422070543696-35.282422070543738-35.282422070543632Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 1.0e-14 1.9e+00 -35.282422123859703 -35.282422123859682 0 -35.282422123859682-35.282422123859668-35.282422123859703-35.282422123859668-35.282422123859675-35.282422123859682-35.282422123859618-35.282422123859654-35.282422123859718-35.282422123859746-35.282422123859746-35.282422123859760-35.282422123859881-35.282422123859732-35.282422123860051-35.282422123859682-35.282422123859618-35.282422123859597-35.282422123859618-35.282422123859639-35.282422123859753-35.282422123859774Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-12 1.7e-14 5.9e+01 -35.2824221258401 -35.282422125840114 0 -35.282422125840107-35.282422125840121-35.282422125840114-35.282422125840100-35.282422125840128-35.282422125840142-35.282422125840128-35.282422125840164-35.282422125840000-35.282422125839972-35.282422125839993-35.282422125839958-35.282422125839986-35.282422125840043-35.282422125840050-35.282422125840114-35.282422125840156-35.282422125839958-35.282422125840128-35.282422125840121-35.282422125840711-35.282422125840000Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 3.6e-15 1.0e+00 -35.282422125930793 -35.282422125930744 0 -35.282422125930694-35.282422125930715-35.282422125930694-35.282422125930722-35.282422125930729-35.282422125930708-35.282422125930744-35.282422125930722-35.282422125930864-35.282422125930822-35.282422125930857-35.282422125930744-35.282422125930793-35.282422125930815-35.282422125930864-35.282422125930687-35.282422125930736-35.282422125930871-35.282422125930744-35.282422125930722-35.282422125930786-35.282422125930857Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.4e-15 1.0e+00 -35.282422125160856 -35.282422125160913 0 -35.282422125160885-35.282422125160892-35.282422125160913-35.282422125160920-35.282422125160899-35.282422125160878-35.282422125160942-35.282422125160920-35.282422125160906-35.282422125160963-35.282422125160913-35.282422125160878-35.282422125160892-35.282422125160949-35.282422125160899-35.282422125160927-35.282422125160906-35.282422125160934-35.282422125160942-35.282422125160913-35.282422125160956-35.282422125160920Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 9.3e-09 1.1e+00 -136.663104867266583 -136.66310486726636 0 -136.663104867266924-136.663104867266270-136.663104867267037-136.663104867266810-136.663104867265844-136.663104867266753-136.663104867266640-136.663104867266213-136.663104867266156-136.663104867266128-136.663104867267208-136.663104867265730-136.663104867266441-136.663104867266327-136.663104867266583-136.663104867266355-136.663104867266355-136.663104867265815-136.663104867266640-136.663104867266355-136.663103600768295-136.663104867266725Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000549916245559 -0.00054991624555900001 0 -0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559 -0.000549916245559-0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440699998 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 3.8e-12 2.1e+00 -2.64972264736 -2.64972264736 0 -0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 1.4e-15 1.0e+00 -0.710872118265617 -0.71087211826561703 0 -0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265618-0.710872118265618-0.710872118265616Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 1.2e-14 1.7e+00 -0.25277947127245998 -0.25277947127245698 0 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272460Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428773620998 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770883993 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 1.310083443876858 1.310083443876858 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210303017501 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.204261021617205 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.17512040363 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 3.1e-14 2.0e+00 -160.30385418395463 -160.30385418395474 0 -160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954741-160.303854183954741-160.303854183949824-160.303854183949824-160.303854183949824-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183954797-160.303854183954741-160.303854183949824-160.303854183954741-160.303854183954797-160.303854183954883-160.303854183949881Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 1.7e-14 1.7e+00 -160.30385418386331 -160.30385418386408 0 -160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183864075-160.303854183864075-160.303854183863308-160.303854183861347Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.0910625643 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.0910625668 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.871903294 0 1232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.871903293998912 1232949.871903293998912 1232949.8719032939989121232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 1.8e-16 1.0e+00 20978908949.261906 20978908949.261906 0 20978908949.26190920978908949.261920978908949.261920978908949.26190920978908949.26190920978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.261906 20978908949.261906LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815521229174127.238221229174127.238221229174127.23815521229174127.23815521229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.238159 21229174127.238159LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.4e-15 1.0e+00 21561533688.640675 21561533688.640671 0 21561533688.64067121561533688.640721561533688.640721561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.640671 21561533688.640671LIBTEST/dbcsr_blocks_03.inp
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LIBTEST/dbcsr_types_03.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.29241335LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.29241335LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.29241335LIBTEST/dbcsr_types_05.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
MC/regtest/GEMC_NpT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49826574 0.49826574000000001 0 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574MC/regtest/GEMC_NpT_box1.inp
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MC/regtest/MC_QS.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34794469 -51.347944689999999 0 -51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469-51.34794469MC/regtest/MC_QS.inp
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MC/regtest/MC_QS_restart.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34909000 -51.349089999999997 0 -51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000-51.34909000MC/regtest/MC_QS_restart.inp
MC/regtest/canonical.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55333815 0.55333814999999997 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.0e+00 1.0e+00 0.38566238 0.38566238000000003 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
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MC/regtest/virial.inp 12 1.0e-14 0.0e+00 1.0e+00 -.723498E+03 -723.49800000000005 0 -.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03-.723498E+03MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 1.7e-11 1.8e+00 -0.25722568775297999 -0.25722568775186 0 -0.25722568775307-0.25722568775186-0.25722568775180-0.25722568775207-0.25722568775255-0.25722568775511-0.25722568775117-0.25722568774752-0.25722568775511-0.25722568775117-0.25722568774755-0.25722568775263-0.25722568775151-0.25722568775028-0.25722568775374-0.25722568775237-0.25722568774829-0.25722568775253-0.25722568775117-0.25722568775319-0.25722568775235-0.25722568775068NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 1.3e-12 3.9e+00 -0.18925537289823 -0.18925537289845001 0 -0.18925537289822-0.18925537289846-0.18925537289846-0.18925537289844-0.18925537289846-0.18925537289845-0.18925537289844-0.18925537289846-0.18925537289845-0.18925537289844-0.18925537289846-0.18925537289845-0.18925537289845-0.18925537289846-0.18925537289845-0.18925537289821-0.18925537289846-0.18925537289845-0.18925537289844-0.18925537289847-0.18925537289845-0.18925537289844NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084228911879 0 49.2731937038362249.2731937038331949.2731937038331949.2731937038339149.2731937038339149.3240842289144949.3240842289121349.2731937038350649.3240842289144949.3240842289121349.2731937038350649.3240842289156049.3240842289156049.3240842289156049.3240842289156049.2731937038325449.2731937038350649.3240842289144749.3240842289121349.2731937038314449.3240842289118849.32408422891413NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 2.6e-12 2.7e+00 0.38518828458623 0.38518828458658 0 0.385188284586230.385188284586580.385188284586580.385188284586590.385188284586590.385188284586590.385188284585590.385188284586580.385188284586590.385188284585590.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586240.385188284586580.385188284586590.385188284585590.385188284586590.385188284586580.38518828458658NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 1.8e-12 4.5e+00 -1.9198933736066299 -1.9198933736066199 0 -1.91989337360663-1.91989337360663-1.91989337360662-1.91989337360566-1.91989337360567-1.91989337360982-1.91989337360662-1.91989337360658-1.91989337360982-1.91989337360662-1.91989337360657-1.91989337360325-1.91989337360325-1.91989337360326-1.91989337360324-1.91989337360664-1.91989337360657-1.91989337360981-1.91989337360662-1.91989337360661-1.91989337360669-1.91989337360653NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 3.6e-12 2.0e+00 -2.6272600252110601 -2.6272600252110401 0 -2.62726002521106-2.62726002521106-2.62726002521106-2.62726002521104-2.62726002521108-2.62726002520186-2.62726002521100-2.62726002521104-2.62726002520186-2.62726002521100-2.62726002521101-2.62726002522040-2.62726002522033-2.62726002522032-2.62726002522030-2.62726002521102-2.62726002521106-2.62726002520185-2.62726002521100-2.62726002521110-2.62726002521104-2.62726002521114NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 2.2e-11 9.2e+00 -1.27851383602517 -1.27851383604438 0 -1.27851383602517-1.27851383604438-1.27851383604438-1.27851383604487-1.27851383604487-1.27851383604437-1.27851383601672-1.27851383604438-1.27851383604437-1.27851383601672-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383602517-1.27851383604438-1.27851383604437-1.27851383601672-1.27851383604388-1.27851383604368-1.27851383604438NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 4.0e-09 2.5e+00 -1.0649077579087201 -1.0649077579086801 0 -1.06490775819528-1.06490775790868-1.06490775790876-1.06490775790855-1.06490775790856-1.06490775790867-1.06490775819511-1.06490775360937-1.06490775790867-1.06490775819511-1.06490775360939-1.06490775790865-1.06490775790868-1.06490775790867-1.06490775790860-1.06490775790890-1.06490775360940-1.06490775790873-1.06490775819511-1.06490775790877-1.06490775790867-1.06490775790871NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.2e-10 4.0e+00 -0.92697352461672 -0.92697352460280003 0 -0.92697352461673-0.92697352460278-0.92697352460276-0.92697352460280-0.92697352460280-0.92697352460279-0.92697352461671-0.92697352471836-0.92697352460279-0.92697352461671-0.92697352471838-0.92697352460277-0.92697352460278-0.92697352460280-0.92697352460280-0.92697352460276-0.92697352471839-0.92697352460281-0.92697352461671-0.92697352460279-0.92697352460278-0.92697352460276NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 4.9e-13 2.0e+01 1.7582064129930699 1.7582064129935699 0 1.758206412992711.758206412992981.758206412992981.758206412993561.758206412993561.758206412993691.758206412993831.758206412993551.758206412993691.758206412993831.758206412993551.758206412994281.758206412994281.758206412994281.758206412994281.758206412993151.758206412993551.758206412993691.758206412993831.758206412993571.758206412993541.75820641299355NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 2.5e-12 2.8e+00 0.38518828458623 0.38518828458658 0 0.385188284586240.385188284586580.385188284586580.385188284586590.385188284586590.385188284586580.385188284585600.385188284586580.385188284586580.385188284585600.385188284586580.385188284586570.385188284586580.385188284586580.385188284586580.385188284586230.385188284586580.385188284586580.385188284585600.385188284586590.385188284586570.38518828458658NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 3.6e-12 1.1e+01 -0.25218198664331998 -0.25218198664306002 0 -0.25218198664332-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664398-0.25218198664306-0.25218198664306-0.25218198664398-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664333-0.25218198664306-0.25218198664306-0.25218198664398-0.25218198664306-0.25218198664306-0.25218198664306NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 6.0e-08 8.3e+00 -1.79824935465504 -1.7982493547087199 0 -1.79824935533761-1.79824935431656-1.79824935377852-1.79824935505865-1.79824935463141-1.79824935465191-1.79824935591645-1.79824935502688-1.79824935335732-1.79824935411023-1.79824935392149-1.79824935433900-1.79824935512948-1.79824935470872-1.79824935463802-1.79824935505816-1.79824935572447-1.79824935556635-1.79824935591645-1.79824935429376-1.79824946267962-1.79824935430577NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 2.8e-10 3.6e+03 -1.7874528752835901 -1.7874528752949199 0 -1.78745287547975-1.78745287524022-1.78745287509650-1.78745287541774-1.78745287530899-1.78745287530450-1.78745287561545-1.78745287540362-1.78745287485591-1.78745287503020-1.78745287500402-1.78745287510060-1.78745287529492-1.78745287519330-1.78745287517058-1.78745287540617-1.78745287557025-1.78745287538668-1.78745287561545-1.78745287521152-1.78745287479611-1.78745287509865NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 5.4e-15 8.0e+00 -25.757218922609201 -25.757218922609081 0 -25.75721892260901-25.75721892260919-25.75721892260904-25.75721892260901-25.75721892260900-25.75721892260921-25.75721892260919-25.75721892260899-25.75721892260921-25.75721892260919-25.75721892260895-25.75721892260901-25.75721892260896-25.75721892260908-25.75721892260902-25.75721892260906-25.75721892260903-25.75721892260920-25.75721892260919-25.75721892260922-25.75721892260921-25.75721892260920NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 1.6e-06 3.2e+00 -462.84445967163998 -462.84484117587533 0 -462.84448746216253-462.84543908325242-462.84533945068739-462.84547686516083-462.84501781822689-462.84482843682127-462.84464598129540-462.84468063487498-462.84482843682127-462.84464598129540-462.84484117587533-462.84547153352776-462.84525357118360-462.84524297030055-462.84547905112584-462.84508067532340-462.84479296974274-462.84459066555047-462.84464598129540-462.84420358861041-462.84556632191180-462.84444512323262NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 3.8e-12 2.6e+00 -462.84379294835571 -462.8437929492826 0 -462.84379294842643-462.84379295074621-462.84379295051008-462.84379295083721-462.84379294974445-462.84379294928260-462.84379294882893-462.84379294891482-462.84379294928260-462.84379294882893-462.84379294931358-462.84379295082363-462.84379295030499-462.84379295027941-462.84379295084250-462.84379294989662-462.84379294919438-462.84379294868899-462.84379294882893-462.84379294768206-462.84379295104725-462.84379294831734NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
Pimd/regtest-1/h2o_pint_constraints_exact.inp 9 2.0e-14 4.6e-15 2.0e+00 2.8127812079331727E-003 0.002812781207933174 0 2.8127812079331805E-0032.812781207933174E-0032.812781207933174E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331610E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.81278120793318487E-32.8127812079331740E-003Pimd/regtest-1/h2o_pint_constraints_exact.inp
Pimd/regtest-1/h2o_pint_constraints_nose.inp 9 2.0e-14 2.3e-15 2.0e+00 9.7527488124538198E-003 0.0097527488124538198 0 9.7527488124538424E-0039.752748812453820E-0039.752748812453820E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538285E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.7527488124538198E-0039.75274881245383717E-39.7527488124538198E-003Pimd/regtest-1/h2o_pint_constraints_nose.inp
Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 1.2e-14 2.5e+00 2.8542777100474888E-003 0.0028542777100474962 0 2.8542777100474866E-0032.854277710047496E-0032.854277710047496E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100475144E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.85427771004753044E-32.8542777100474962E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 6.3e-15 2.0e+00 1.0721132870718006E-002 0.010721132870718077 0 1.0721132870718009E-0021.072113287071807E-0021.072113287071807E-0021.0721132870718070E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718034E-0021.0721132870718077E-0021.0721132870718056E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718025E-21.0721132870718077E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 9.5e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629521 0 1.0723685835629493E-0021.072368583562953E-0021.072368583562953E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629418E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.07236858356294564E-21.0723685835629529E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 1.7e-15 1.0e+00 -17.129537082523932 -17.129537082523928 0 -17.129537082523932-17.1295370825239-17.1295370825239-17.129537082523928-17.129537082523935-17.129537082523925-17.129537082523939-17.129537082523935-17.129537082523925-17.129537082523928-17.129537082523925-17.129537082523928-17.129537082523932-17.129537082523932-17.129537082523932-17.129537082523932-17.129537082523935-17.129537082523925-17.129537082523939-17.129537082523928-17.129537082523921-17.129537082523928Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 6.4e-10 3.1e+00 -17.1295368929579 -17.129536882957879 0 -17.129536882957876-17.1295368829579-17.1295368829579-17.129536882957897-17.129536882957897-17.129536882957879-17.129536882957900-17.129536882957893-17.129536882845024-17.129536882845038-17.129536882845038-17.129536882845031-17.129536882845041-17.129536882845034-17.129536882845034-17.129536882957897-17.129536882957893-17.129536882845020-17.129536882957900-17.129536882957876-17.129536893898589-17.129536882845038Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 1.0e-14 2.1e-15 1.0e+00 -17.137404051108664 -17.137404051108664 0 -17.137404051108660-17.1374040511087-17.1374040511087-17.137404051108668-17.137404051108664-17.137404051108657-17.137404051108664-17.137404051108668-17.137404051108660-17.137404051108668-17.137404051108668-17.137404051108671-17.137404051108668-17.137404051108664-17.137404051108664-17.137404051108664-17.137404051108668-17.137404051108646-17.137404051108664-17.137404051108660-17.137404051108653-17.137404051108668Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 2.6e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277851E-0021.150348772527786E-0021.150348772527786E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277888E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.15034877252778306E-21.1503487725277858E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 6.5e-15 2.0e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954418E-005-2.141557592954404E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544138E-005-2.1415575929544138E-5-2.1415575929544179E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-13 9.9e-14 2.0e+00 -1.4377236656991897E-005 -1.4377236656991926e-05 0 -1.4377236656991880E-005-1.437723665699193E-005-1.437723665699335E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991902E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991926E-005-1.4377236656991880E-005-1.43772366569919139E-5-1.4377236656991926E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 1.0e-13 8.0e-14 1.3e+00 1.0708166830830485E-003 0.0010708166830830544 0 1.0708166830830596E-0031.070816683083054E-0031.070816683083054E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830831400E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.07081668308305761E-31.0708166830830544E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 2.9e-14 3.4e+00 1.0716120146125518E-003 0.0010716120146125447 0 1.0716120146125410E-0031.071612014612545E-0031.071612014612534E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125670E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125759E-31.0716120146125447E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 1.2e-14 5.7e+00 1.0717546824070511E-003 0.0010717546824070656 0 1.0717546824070623E-0031.071754682407066E-0031.071754682407065E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070682E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.07175468240705237E-31.0717546824070656E-003Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 5.0e-16 1.0e+00 0.32999751991202331 0.32999751991202314 0 0.329997519912023310.3299975199120230.3299975199120230.329997519912023090.329997519912023090.329997519912023250.329997519912023140.329997519912023140.329997519912023250.329997519912023140.329997519912023140.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023090.329997519912023140.329997519912023250.329997519912023140.329997519912023250.329997519912023140.32999751991202314Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 6.5e-15 2.0e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954418E-005-2.141557592954404E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544179E-005-2.1415575929544138E-005-2.1415575929544138E-5-2.1415575929544179E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 1.7e-16 1.0e+03 3.2848032583585659E-004 0.00032848032583585626 0 3.2848032583585626E-0043.284803258358563E-0043.284803258358563E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.28480325835856261E-43.2848032583585626E-004Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 1.7e-16 1.0e+03 3.1056893819001927E-004 0.00031056893819001905 0 3.1056893819001900E-0043.105689381900191E-0043.105689381900191E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001900E-0043.10568938190019053E-43.1056893819001905E-004Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 9.2e-14 3.2e+00 -3.5646497002020765 -3.5646497002020956 0 -3.5646497002023532-3.56464970020207-3.56464970020227-3.5646497002023256-3.5646497002023327-3.5646497002020956-3.5646497002020596-3.5646497002020596-3.5646497002020956-3.5646497002020596-3.5646497002021307-3.5646497002021165-3.5646497002021915-3.5646497002021280-3.5646497002019797-3.5646497002021764-3.5646497002021449-3.5646497002020956-3.5646497002020596-3.5646497002020774-3.5646497002017661-3.5646497002020596Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 2.4e-14 3.4e+00 9.5780711530210407 9.5780711530209786 0 9.57807115302088629.578071153021049.578071153020919.57807115302092539.57807115302091119.57807115302102129.57807115302104259.57807115302097869.57807115302102129.57807115302104259.57807115302092889.57807115302105149.57807115302091119.57807115302096799.57807115302084009.57807115302100349.57807115302080809.57807115302102129.57807115302104259.57807115302102129.57807115302075129.5780711530210425Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 8.8e-15 1.0e+03 218.99114652708764 218.99114652708738 0 218.99114652708690218.991146527088218.991146527087218.99114652708738218.99114652708738218.99114652708548218.99114652708823218.99114652708735218.99114652708548218.99114652708823218.99114652708710218.99114652708693218.99114652708784218.99114652708630218.99114652708664218.99114652708712218.99114652708766218.99114652708545218.99114652708823218.99114652708909218.99114652708766218.99114652708823Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 2.3e-13 1.3e+01 3.1079980573539614 3.1079980573539197 0 3.10799805735350893.107998057353933.107998057353483.10799805735347563.10799805735342183.10799805735396103.10799805735391973.10799805735391973.10799805735396103.10799805735391973.10799805735339433.10799805735323753.10799805735319453.10799805735349333.10799805735350753.10799805735380553.10799805735393393.10799805735395743.10799805735391973.10799805735396143.10799805735391173.1079980573539197Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 2.4e-13 1.2e+01 3.1097152626523572 3.1097152626523701 0 3.10971526265281823.109715262652373.109715262652823.10971526265286303.10971526265276313.10971526265235723.10971526265233683.10971526265259213.10971526265235723.10971526265233683.10971526265311883.10971526265286173.10971526265263433.10971526265236433.10971526265239273.10971526265291763.10971526265290573.10971526265234973.10971526265233683.10971526265235723.10971526265232083.1097152626523368Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 8.0e-14 5.0e+03 8.5170440538048666 8.5170440538048915 0 8.51704405380492358.517044053804828.517044053805148.51704405380518648.51704405380515448.51704405380482048.51704405380480278.51704405380490938.51704405380489158.51704405380485958.51704405380519358.51704405380478858.51704405380557018.51704405380480628.51704405380511538.51704405380552038.51704405380498748.51704405380488798.51704405380480278.51704405380481698.51704405380485958.5170440538048595Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 2.5e-13 1.2e+02 3.1102704018032394 3.1102704018032599 0 3.11027040180355563.110270401803263.110270401803733.11027040180351483.11027040180357163.11027040180323943.11027040180324393.11027040180317903.11027040180323943.11027040180324393.11027040180367643.11027040180341353.11027040180341443.11027040180402463.11027040180361343.11027040180281313.11027040180391803.11027040180324123.11027040180324393.11027040180323943.11027040180321633.1102704018032439Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-striding.inp 9 1.0e-11 1.0e-14 9.6e+02 9.2149634888323367E-002 0.0921496348883237 0 9.2149634888323062E-0029.214963488832276E-0029.214963488832276E-0029.2149634888322743E-0029.2149634888322743E-0029.2149634888322798E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888322798E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323020E-0029.2149634888323700E-0029.2149634888322798E-0029.2149634888323700E-0029.2149634888323367E-0029.21496348883228955E-29.2149634888323700E-002Pimd/regtest-2/water-in-helium-striding.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 1.9e-13 5.3e+01 -4.2435303435780906E-004 -0.00042435303435776743 0 -4.2435303435783866E-004-4.243530343577952E-004-4.243530343577952E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435784814E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.24353034357781303E-4-4.2435303435776743E-004Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 2.9e-14 3.4e+00 1.0713749938279485E-003 0.0010713749938279322 0 1.0713749938279483E-0031.071374993827932E-0031.071374993827932E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279448E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.07137499382790099E-31.0713749938279322E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 1.4e-14 7.1e+00 1.0713489620190466E-003 0.0010713489620190629 0 1.0713489620190581E-0031.071348962019063E-0031.071348962019063E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190781E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190562E-0031.071348962019072E-31.0713489620190631E-003Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07357205844602 -4.07357205844602 0 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1050091079608704 -4.1050091079608704 0 -4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802037711499 0 -4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1049845014555002 -4.1049845014555002 0 -4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.10169797261567 -4.1016979726156704 0 -4.10169797261567-4.10169797261566-4.10169797261566-4.10169797261566-4.10169797261566-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.07060757309577 -4.0706075730957698 0 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309578-4.07060757309577-4.07060757309578-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 4.0e-12 1.7e-12 2.3e+00 -5.2387720527083701 -5.2387720527174002 0 -5.23877205270841-5.23877205271752-5.23877205271754-5.23877205271742-5.23877205271705-5.23877205270837-5.23877205271739-5.23877205271740-5.23877205270834-5.23877205271740-5.23877205271739-5.23877205271808-5.23877205271808-5.23877205271997-5.23877205271998-5.23877205271773-5.23877205271740-5.23877205270838-5.23877205271739-5.23877205270836-5.23877205271716-5.23877205271768QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.70851092183909 -16.708510921839089 0 -16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183910-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183910-16.70851092183910-16.70851092183910-16.70851092183909-16.70851092183909-16.70851092183909-16.70851092183909QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.76034008277382 -16.760340082773808 0 -16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277382-16.76034008277381-16.76034008277382-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277382-16.76034008277382-16.76034008277381-16.76034008277382-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277381-16.76034008277382-16.76034008277382-16.76034008277380-16.76034008277381QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.597772144699999 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.85836829399452 -16.85836829399452 0 -16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399453-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399453-16.85836829399453QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 2.0e-13 1.7e-15 2.0e+01 -16.67363982385439 -16.673639823854408 0 -16.67363982385438-16.67363982385440-16.67363982385440-16.67363982385441-16.67363982385441-16.67363982385438-16.67363982385442-16.67363982385442-16.67363982385439-16.67363982385441-16.67363982385442-16.67363982385441-16.67363982385442-16.67363982385438-16.67363982385438-16.67363982385441-16.67363982385441-16.67363982385438-16.67363982385442-16.67363982385438-16.67363982385442-16.67363982385442QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.180843444800001 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1591059585 -17.1591059585 0 -17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585-17.1591059585QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
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QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.180826388700002 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
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QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp 1 2.0e-14 8.3e-16 2.0e+00 -12.91325925146546 -12.913259251465449 0 -12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146546-12.91325925146546-12.91325925146546-12.91325925146545-12.91325925146545-12.91325925146546-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146545-12.91325925146546-12.91325925146545-12.91325925146546-12.91325925146545-12.91325925146546-12.91325925146546-12.91325925146546QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp
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QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp 1 1.0e-14 3.8e-16 1.0e+00 -27.99615935895865 -27.99615935895865 0 -27.99615935895865-27.99615935895864-27.99615935895865-27.99615935895865-27.99615935895866-27.99615935895864-27.99615935895864-27.99615935895865-27.99615935895866-27.99615935895866-27.99615935895865-27.99615935895865-27.99615935895866-27.99615935895866-27.99615935895866-27.99615935895864-27.99615935895864-27.99615935895865-27.99615935895864-27.99615935895864-27.99615935895864-27.99615935895864QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp 7 1.0e-14 0.0e+00 1.0e+00 -58.781943551200001 -58.781943551200001 0 -58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512-58.7819435512QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -69.418645194099994 -69.418645194099994 0 -69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941-69.4186451941QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp 1 1.0e-13 2.0e-14 4.9e+00 -14.2064009962996 -14.20640099629961 0 -14.20640099629961-14.20640099629962-14.20640099629962-14.20640099629932-14.20640099629962-14.20640099629961-14.20640099629963-14.20640099629963-14.20640099629932-14.20640099629932-14.20640099629961-14.20640099629946-14.20640099629934-14.20640099629961-14.20640099629961-14.20640099629963-14.20640099629963-14.20640099629961-14.20640099629963-14.20640099629959-14.20640099629959-14.20640099629962QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.564420375899999 -14.564420375899999 0 -14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759-14.5644203759QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp 1 6.0e-14 4.1e-15 6.0e+00 -16.286464662188639 -16.286464662188632 0 -16.28646466218862-16.28646466218862-16.28646466218863-16.28646466218862-16.28646466218862-16.28646466218870-16.28646466218864-16.28646466218863-16.28646466218861-16.28646466218864-16.28646466218864-16.28646466218865-16.28646466218864-16.28646466218864-16.28646466218863-16.28646466218863-16.28646466218864-16.28646466218862-16.28646466218864-16.28646466218858-16.28646466218862-16.28646466218865QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp 1 3.0e-14 1.1e-14 2.9e+00 -14.206400996299481 -14.206400996299489 0 -14.20640099629934-14.20640099629949-14.20640099629950-14.20640099629949-14.20640099629934-14.20640099629950-14.20640099629950-14.20640099629949-14.20640099629948-14.20640099629949-14.20640099629934-14.20640099629948-14.20640099629950-14.20640099629949-14.20640099629949-14.20640099629949-14.20640099629949-14.20640099629948-14.20640099629950-14.20640099629947-14.20640099629946-14.20640099629950QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp 1 4.0e-14 1.3e-14 3.2e+00 -14.2064009962995 -14.206400996299489 0 -14.20640099629950-14.20640099629947-14.20640099629949-14.20640099629948-14.20640099629947-14.20640099629947-14.20640099629949-14.20640099629950-14.20640099629950-14.20640099629932-14.20640099629931-14.20640099629949-14.20640099629949-14.20640099629951-14.20640099629953-14.20640099629935-14.20640099629952-14.20640099629949-14.20640099629949-14.20640099629950-14.20640099629948-14.20640099629949QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 1.0e-13 2.0e-14 4.9e+00 -14.20640099629961 -14.20640099629961 0 -14.20640099629963-14.20640099629961-14.20640099629962-14.20640099629962-14.20640099629964-14.20640099629962-14.20640099629945-14.20640099629963-14.20640099629932-14.20640099629932-14.20640099629933-14.20640099629959-14.20640099629961-14.20640099629943-14.20640099629964-14.20640099629964-14.20640099629934-14.20640099629961-14.20640099629945-14.20640099629962-14.20640099629960-14.20640099629962QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp 1 1.0e-13 9.4e-15 1.0e+01 -14.93841856898772 -14.93841856898773 0 -14.93841856898772-14.93841856898773-14.93841856898771-14.93841856898774-14.93841856898773-14.93841856898772-14.93841856898774-14.93841856898772-14.93841856898772-14.93841856898772-14.93841856898774-14.93841856898773-14.93841856898787-14.93841856898772-14.93841856898772-14.93841856898776-14.93841856898774-14.93841856898774-14.93841856898774-14.93841856898770-14.93841856898787-14.93841856898772QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5593809075 -14.5593809075 0 -14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075-14.5593809075QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp
QMMM/QS/regtest-3/constr.inp 7 7.0e-12 0.0e+00 7.0e+02 -28.231415141199999 -28.231415141199999 0 -28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412-28.2314151412QMMM/QS/regtest-3/constr.inp
QMMM/QS/regtest-3/constr_hb_mm.inp 1 7.0e-14 4.6e-15 7.0e+00 -30.728315242426049 -30.728315242426 0 -30.72831524242603-30.72831524242611-30.72831524242612-30.72831524242599-30.72831524242599-30.72831524242604-30.72831524242600-30.72831524242599-30.72831524242604-30.72831524242600-30.72831524242599-30.72831524242597-30.72831524242600-30.72831524242600-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242603-30.72831524242600-30.72831524242602-30.72831524242614-30.72831524242599QMMM/QS/regtest-3/constr_hb_mm.inp
QMMM/QS/regtest-3/constr_hb_qm.inp 1 8.0e-14 3.3e-15 8.0e+00 -30.55019251857215 -30.550192518572111 0 -30.55019251857212-30.55019251857219-30.55019251857219-30.55019251857210-30.55019251857210-30.55019251857213-30.55019251857210-30.55019251857210-30.55019251857214-30.55019251857211-30.55019251857211-30.55019251857211-30.55019251857211-30.55019251857209-30.55019251857211-30.55019251857210-30.55019251857210-30.55019251857214-30.55019251857210-30.55019251857214-30.55019251857221-30.55019251857212QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 7.0e-14 3.5e-16 7.0e+00 -487.25602647620707 -487.25602647620707 0 -487.25602647620701-487.25602647620707-487.25602647620701-487.25602647620696-487.25602647620707-487.25602647620713-487.25602647620707-487.25602647620707-487.25602647620713-487.25602647620707-487.25602647620701-487.25602647620701-487.25602647620713-487.25602647620701-487.25602647620701-487.25602647620713-487.25602647620707-487.25602647620724-487.25602647620707-487.25602647620701-487.25602647620690-487.25602647620713QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 2.0e-14 3.5e-16 2.0e+00 -487.3189844762976 -487.31898447629754 0 -487.31898447629771-487.31898447629749-487.31898447629760-487.31898447629749-487.31898447629754-487.31898447629754-487.31898447629760-487.31898447629749-487.31898447629749-487.31898447629760-487.31898447629749-487.31898447629749-487.31898447629737-487.31898447629737-487.31898447629743-487.31898447629766-487.31898447629749-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629760QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 3.0e-14 1.2e-16 3.0e+00 -488.02714101493734 -488.02714101493734 0 -488.02714101493729-488.02714101493734-488.02714101493734-488.02714101493729-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
QMMM/QS/regtest-3/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.171314409831E+02 -17.131440983099999 0 -0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02-0.171314409831E+02QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 2.0e-10 9.6e-11 2.1e+00 -291.98859621184181 -291.98859621238847 0 -291.98859621238847-291.98859621200046-291.98859621200251-291.98859621197926-291.98859621162910-291.98859621298959-291.98859621217804-291.98859621227513-291.98859624040790-291.98859623985931-291.98859623979592-291.98859623983867-291.98859624035146-291.98859623982793-291.98859624041955-291.98859621201251-291.98859621222971-291.98859623989159-291.98859621217804-291.98859621175689-291.98859621937135-291.98859624055848QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 2.3e-13 4.4e+00 -14.78512402427952 -14.785124024279551 0 -14.78512402427955-14.78512402428106-14.78512402427927-14.78512402427937-14.78512402428061-14.78512402427802-14.78512402427838-14.78512402427998-14.78512402427845-14.78512402428133-14.78512402428026-14.78512402428246-14.78512402427827-14.78512402427851-14.78512402427920-14.78512402428096-14.78512402427998-14.78512402428039-14.78512402427838-14.78512402427616-14.78512402427870-14.78512402428259QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.08375440731388 -0.083754407313879994 0 -0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388-0.08375440731388QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 2.5e-11 1.6e+00 -0.033069372414310003 -0.0330693724144 0 -0.03306937241460-0.03306937241459-0.03306937241459-0.03306937241458-0.03306937241459-0.03306937241438-0.03306937241440-0.03306937241440-0.03306937241361-0.03306937241377-0.03306937241377-0.03306937241365-0.03306937241375-0.03306937241356-0.03306937241370-0.03306937241472-0.03306937241440-0.03306937241367-0.03306937241440-0.03306937241443-0.03306937241452-0.03306937241367QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.083754407314119997 -0.083754407314119997 0 -0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412-0.08375440731412QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 3.0e-11 2.1e-11 1.4e+00 -0.033069366767330001 -0.033069366767510003 0 -0.03306936676780-0.03306936676752-0.03306936676752-0.03306936676747-0.03306936676758-0.03306936676759-0.03306936676764-0.03306936676764-0.03306936676681-0.03306936676708-0.03306936676708-0.03306936676700-0.03306936676709-0.03306936676699-0.03306936676703-0.03306936676751-0.03306936676764-0.03306936676681-0.03306936676764-0.03306936676773-0.03306936676769-0.03306936676704QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 8.0e-14 1.3e-15 8.0e+00 -16.691503876219247 -16.691503876219251 0 -16.691503876219247-16.691503876219251-16.691503876219251-16.691503876219258-16.691503876219254-16.691503876219247-16.691503876219254-16.691503876219254-16.691503876219244-16.691503876219254-16.691503876219251-16.691503876219251-16.691503876219254-16.691503876219247-16.691503876219251-16.691503876219258-16.691503876219251-16.691503876219240-16.691503876219254-16.691503876219247-16.691503876219230-16.691503876219247QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 6.3e-12 8.0e+01 0.318940758387 0.31894075838800001 0 0.3189407583900.3189407583880.3189407583880.3189407583900.3189407583890.3189407583880.3189407583890.318940758388 0.3189407583870.318940758388 0.3189407583890.318940758389 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp 75 5.0e-10 3.1e-12 1.6e+02 0.318940758387 0.31894075838800001 0 0.3189407583890.3189407583880.3189407583880.3189407583890.3189407583890.3189407583870.3189407583880.318940758389 0.3189407583870.318940758388 0.3189407583880.318940758389 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
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QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 6.9e-11 2.9e+01 -2.564762048791228 -2.5647620481111142 0 -2.564762048288920-2.564762048171205-2.564762048061858-2.564762048102679-2.564762048219564-2.564762047988086-2.564762048111114-2.564762048143054 -2.564762048102840-2.564762048170369 -2.564762048111114-2.564762048197565 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
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QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp 7 7.0e-12 3.6e-12 2.0e+00 -28.042197352500001 -28.042197352500001 0 -28.0421973526-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973526-28.0421973525-28.0421973525-28.0421973526-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525 -28.0421973525-28.0421973526 -28.0421973525QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
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QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 5.7e-12 1.8e+00 -17.6043379384 -17.6043379384 0 -0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02 -0.176043379384E+02-0.176043379385E+02 -0.176043379384E+02QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
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QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 4.2e-12 2.4e+00 -178.836492433542986 -178.83649243327244 0 -178.836492433359979-178.836492433347445-178.836492433358927-178.836492433336161-178.836492433351481-178.836492433272440-178.836492433303846-178.836492433304869-178.836492432713214-178.836492432830994-178.836492432833722-178.836492432728988-178.836492432718615-178.836492432764828-178.836492432744024-178.836492433338748-178.836492433324594-178.836492432692751-178.836492433303846-178.836492433358529-178.836492432519947-178.836492432770598QMMM/QS/regtest-shell-pol/input_shell.inp
QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.664207876421E+03 -664.20787642100004 0 -0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03-0.664207876421E+03QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
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QMMM/SE/regtest/h2_dbg_-2.inp 3 1.0e-14 0.0e+00 1.0e+00 -14.74473538369448 -14.744735383694479 0 -14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448QMMM/SE/regtest/h2_dbg_-2.inp
QMMM/SE/regtest/h2_dbg_-2_2.inp 3 1.0e-14 0.0e+00 1.0e+00 -316.51427641772011 -316.51427641772011 0 -316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011QMMM/SE/regtest/h2_dbg_-2_2.inp
QMMM/SE/regtest/h2_dbg_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.752127006152E-02 -0.0075212700615200001 0 -0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.