CP2K REGTEST SURVEY

Total number of test-cases3221100.0%
Tests which require flags48615.1%
Numeric tests, ie. type ≠ 0280387.0%
Numeric tests with fixed reference279586.8%
Numeric tests with tolerance ≤ 10-14100131.1%
Numeric tests with tolerance ≤ 10-13145945.3%
Numeric tests with tolerance ≤ 10-12197761.4%
Numeric tests with tolerance ≤ 10-11212966.1%
Numeric tests with tolerance ≤ 10-10226070.2%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedCRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 49		 CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 49		 Current Toolchain (pdbg)
#failed: 0
#skipped: 2		 Current Toolchain (popt)
#failed: 0
#skipped: 2		 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: 76		 Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 76		 Ubuntu, GCC 6 (ssmp)
#failed: 2
#skipped: 76		 Ubuntu, GCC 5 (ssmp)
#failed: 2
#skipped: 76		 Minimal arch-file (sdbg)
#failed: 2
#skipped: 443		 Farming (popt)
#failed: 0
#skipped: 19		 Coverage (pdbg)
#failed: 1
#skipped: 2		 CRAY-XC40-cce.popt
#failed: 6
#skipped: 540		 CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 129		 Linux-x86-64-intel.ssmp, v19.0.3.199
#failed: 3
#skipped: 181		 Linux-x86-64-intel.popt, v19.0.3.199
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v19.0.3.199
#failed: 1
#skipped: 129		 Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedCRAY_XC50-gfortran_gpu.psmp
#failed: 0
#skipped: 49		 CRAY_XC50-gfortran_mc.psmp
#failed: 1
#skipped: 49		 Current Toolchain (pdbg)
#failed: 0
#skipped: 2		 Current Toolchain (popt)
#failed: 0
#skipped: 2		 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: 76		 Ubuntu, GCC 7 (ssmp)
#failed: 2
#skipped: 76		 Ubuntu, GCC 6 (ssmp)
#failed: 2
#skipped: 76		 Ubuntu, GCC 5 (ssmp)
#failed: 2
#skipped: 76		 Minimal arch-file (sdbg)
#failed: 2
#skipped: 443		 Farming (popt)
#failed: 0
#skipped: 19		 Coverage (pdbg)
#failed: 1
#skipped: 2		 CRAY-XC40-cce.popt
#failed: 6
#skipped: 540		 CRAY-XC40-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v17.0.4.196
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v18.0.3.222
#failed: 1
#skipped: 129		 Linux-x86-64-intel.ssmp, v19.0.3.199
#failed: 3
#skipped: 181		 Linux-x86-64-intel.popt, v19.0.3.199
#failed: 1
#skipped: 129		 Linux-x86-64-intel.psmp, v19.0.3.199
#failed: 1
#skipped: 129		 Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.2e-15 1.0e+02 -24338.791030114236 -24338.791030114269 0 -24338.791030114269-24338.791030114269-24338.791030114269-24338.791030114258-24338.791030114291-24338.791030114269-24338.791030114258-24338.791030114291-24338.791030114258-24338.791030114306-24338.791030114287-24338.791030114317-24338.791030114269-24338.791030114258-24338.791030114244-24338.791030114273-24338.791030114229-24338.791030114277-24338.791030114218-24338.791030114215-24338.791030114215-24338.791030114215ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 8.7e-15 1.0e+02 -5315.691187428922 -5315.6911874288926 0 -5315.691187428899-5315.691187428899-5315.691187428924-5315.691187428876-5315.691187428879-5315.691187428924-5315.691187428876-5315.691187428879-5315.691187428878-5315.691187428895-5315.691187428898-5315.691187428896-5315.691187428924-5315.691187428876-5315.691187428939-5315.691187428863-5315.691187428878-5315.691187428884-5315.691187428895-5315.691187428893-5315.691187428893-5315.691187428893ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 3.3e-14 3.0e+01 -242.815232497784 -242.815232497788 0 -242.815232497789-242.815232497789-242.815232497784-242.815232497790-242.815232497790-242.815232497784-242.815232497790-242.815232497790-242.815232497790-242.815232497788-242.815232497788-242.815232497788-242.815232497784-242.815232497790-242.815232497787-242.815232497791-242.815232497789-242.815232497789-242.815232497780-242.815232497780-242.815232497780-242.815232497780ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.6e-14 6.4e+01 -30427.792798442733 -30427.792798442282 0 -30427.792798442490-30427.792798442490-30427.792798442668-30427.792798441962-30427.792798441962-30427.792798442668-30427.792798441962-30427.792798441962-30427.792798442009-30427.792798442486-30427.792798442544-30427.792798442490-30427.792798442668-30427.792798441962-30427.792798442755-30427.792798442159-30427.792798442293-30427.792798442370-30427.792798442228-30427.792798442282-30427.792798442282-30427.792798442282ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 1.9e-15 1.0e+02 -526.694446799817 -526.69444679981802 0 -526.694446799817-526.694446799817-526.694446799818-526.694446799819-526.694446799817-526.694446799818-526.694446799819-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818-526.694446799819-526.694446799817-526.694446799818-526.694446799818-526.694446799819-526.694446799818-526.694446799818-526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 1.0e-14 9.7e+01 -2260.822276847683 -2260.8222768476771 0 -2260.822276847673-2260.822276847673-2260.822276847684-2260.822276847677-2260.822276847682-2260.822276847684-2260.822276847677-2260.822276847682-2260.822276847683-2260.822276847678-2260.822276847676-2260.822276847671-2260.822276847684-2260.822276847677-2260.822276847690-2260.822276847676-2260.822276847675-2260.822276847674-2260.822276847656-2260.822276847654-2260.822276847658-2260.822276847654ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 1.8e-15 1.0e+02 -21838.167125322823 -21838.167125322841 0 -21838.167125322801-21838.167125322801-21838.167125322841-21838.167125322856-21838.167125322845-21838.167125322841-21838.167125322856-21838.167125322845-21838.167125322874-21838.167125322827-21838.167125322823-21838.167125322823-21838.167125322841-21838.167125322856-21838.167125322831-21838.167125322856-21838.167125322834-21838.167125322856-21838.167125322805-21838.167125322820-21838.167125322820-21838.167125322820ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 1.5e-14 6.5e+01 -19017.203789898376 -19017.20378989838 0 -19017.203789898380-19017.203789898380-19017.203789898453-19017.203789898314-19017.203789898318-19017.203789898453-19017.203789898314-19017.203789898318-19017.203789898333-19017.203789898409-19017.203789898380-19017.203789898394-19017.203789898453-19017.203789898314-19017.203789898307-19017.203789898267-19017.203789898325-19017.203789898358-19017.203789898635-19017.203789898631-19017.203789898671-19017.203789898631ATOM/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 8.0e-15 1.0e+02 -8135.267022793152 -8135.2670227931194 0 -8135.267022793060-8135.267022793060-8135.267022793160-8135.267022793153-8135.267022793147-8135.267022793160-8135.267022793153-8135.267022793147-8135.267022793143-8135.267022793057-8135.267022793054-8135.267022793056-8135.267022793160-8135.267022793153-8135.267022793129-8135.267022793054-8135.267022793109-8135.267022793114-8135.267022793124-8135.267022793119-8135.267022793119-8135.267022793119ATOM/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 1.0e-14 9.7e+01 -21538.492056252682 -21538.492056252711 0 -21538.492056252842-21538.492056252842-21538.492056252835-21538.492056252529-21538.492056252489-21538.492056252835-21538.492056252529-21538.492056252489-21538.492056252504-21538.492056252824-21538.492056252817-21538.492056252824-21538.492056252835-21538.492056252529-21538.492056252882-21538.492056252711-21538.492056252820-21538.492056252744-21538.492056252515-21538.492056252529-21538.492056252529-21538.492056252529ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 2.0e-15 1.0e+02 -29092.102935137129 -29092.102935137122 0 -29092.102935137133-29092.102935137133-29092.102935137078-29092.102935137122-29092.102935137129-29092.102935137078-29092.102935137122-29092.102935137129-29092.102935137103-29092.102935137129-29092.102935137125-29092.102935137063-29092.102935137078-29092.102935137122-29092.102935137125-29092.102935137133-29092.102935137085-29092.102935137089-29092.102935137122-29092.102935137085-29092.102935137085-29092.102935137085ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 2.5e-15 1.0e+02 -2573.230344502089 -2573.2303445020848 0 -2573.230344502085-2573.230344502085-2573.230344502085-2573.230344502091-2573.230344502084-2573.230344502085-2573.230344502091-2573.230344502084-2573.230344502087-2573.230344502086-2573.230344502086-2573.230344502086-2573.230344502085-2573.230344502091-2573.230344502083-2573.230344502086-2573.230344502087-2573.230344502089-2573.230344502085-2573.230344502084-2573.230344502084-2573.230344502084ATOM/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 1.7e-15 1.0e+02 -4755.162250522530 -4755.1622505225278 0 -4755.162250522524-4755.162250522524-4755.162250522530-4755.162250522524-4755.162250522528-4755.162250522530-4755.162250522524-4755.162250522528-4755.162250522526-4755.162250522526-4755.162250522527-4755.162250522533-4755.162250522530-4755.162250522524-4755.162250522520-4755.162250522530-4755.162250522532-4755.162250522525-4755.162250522527-4755.162250522529-4755.162250522529-4755.162250522529ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 1.4e-15 1.0e+02 -7580.953295739660 -7580.9532957396514 0 -7580.953295739651-7580.953295739651-7580.953295739648-7580.953295739649-7580.953295739650-7580.953295739648-7580.953295739649-7580.953295739650-7580.953295739650-7580.953295739652-7580.953295739644-7580.953295739659-7580.953295739648-7580.953295739649-7580.953295739652-7580.953295739662-7580.953295739659-7580.953295739660-7580.953295739653-7580.953295739654-7580.953295739654-7580.953295739654ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 4.2e-15 1.0e+02 -32945.088998311236 -32945.088998311221 0 -32945.088998311214-32945.088998311214-32945.088998311359-32945.088998311243-32945.088998311214-32945.088998311359-32945.088998311243-32945.088998311214-32945.088998311236-32945.088998311134-32945.088998311221-32945.088998311199-32945.088998311359-32945.088998311243-32945.088998311257-32945.088998311337-32945.088998311221-32945.088998311185-32945.088998311228-32945.088998311148-32945.088998311148-32945.088998311148ATOM/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 5.2e-15 1.0e+02 -32145.587504856194 -32145.587504855925 0 -32145.587504856070-32145.587504856070-32145.587504856023-32145.587504855910-32145.587504855914-32145.587504856023-32145.587504855910-32145.587504855914-32145.587504855925-32145.587504856030-32145.587504856019-32145.587504855968-32145.587504856023-32145.587504855910-32145.587504856092-32145.587504855936-32145.587504855910-32145.587504855921-32145.587504855896-32145.587504855892-32145.587504855892-32145.587504855892ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 2.1e-15 1.0e+02 -1380.064008932941 -1380.064008932947 0 -1380.064008932947-1380.064008932947-1380.064008932944-1380.064008932946-1380.064008932948-1380.064008932944-1380.064008932946-1380.064008932948-1380.064008932947-1380.064008932945-1380.064008932945-1380.064008932946-1380.064008932944-1380.064008932946-1380.064008932946-1380.064008932946-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932948-1380.064008932948-1380.064008932948ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 7.8e-15 1.0e+02 -1048.280115347609 -1048.2801153476039 0 -1048.280115347603-1048.280115347603-1048.280115347609-1048.280115347611-1048.280115347612-1048.280115347609-1048.280115347611-1048.280115347612-1048.280115347608-1048.280115347603-1048.280115347604-1048.280115347604-1048.280115347609-1048.280115347611-1048.280115347608-1048.280115347605-1048.280115347600-1048.280115347603-1048.280115347600-1048.280115347600-1048.280115347599-1048.280115347600ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.2e-14 8.2e+01 -7783.852858867027 -7783.8528588670106 0 -7783.852858867027-7783.852858867027-7783.852858867011-7783.852858866943-7783.852858866957-7783.852858867011-7783.852858866943-7783.852858866957-7783.852858866969-7783.852858867036-7783.852858867039-7783.852858867046-7783.852858867011-7783.852858866943-7783.852858867062-7783.852858867105-7783.852858867004-7783.852858866992-7783.852858867027-7783.852858867025-7783.852858867025-7783.852858867025ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 1.2e-15 1.0e+02 -1660.947580362269 -1660.9475803622661 0 -1660.947580362267-1660.947580362267-1660.947580362267-1660.947580362267-1660.947580362264-1660.947580362267-1660.947580362267-1660.947580362264-1660.947580362266-1660.947580362266-1660.947580362267-1660.947580362265-1660.947580362267-1660.947580362267-1660.947580362267-1660.947580362265-1660.947580362264-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266-1660.947580362266ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 2.6e-15 1.0e+02 -12424.359254432462 -12424.359254432462 0 -12424.359254432444-12424.359254432444-12424.359254432462-12424.359254432464-12424.359254432457-12424.359254432462-12424.359254432464-12424.359254432457-12424.359254432484-12424.359254432453-12424.359254432462-12424.359254432473-12424.359254432462-12424.359254432464-12424.359254432429-12424.359254432467-12424.359254432438-12424.359254432444-12424.359254432489-12424.359254432449-12424.359254432449-12424.359254432449ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 3.0e-15 1.0e+02 -13365.376348109839 -13365.37634810979 0 -13365.376348109819-13365.376348109819-13365.376348109774-13365.376348109792-13365.376348109785-13365.376348109774-13365.376348109792-13365.376348109785-13365.376348109809-13365.376348109803-13365.376348109830-13365.376348109776-13365.376348109774-13365.376348109792-13365.376348109776-13365.376348109816-13365.376348109779-13365.376348109789-13365.376348109772-13365.376348109790-13365.376348109790-13365.376348109790ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.0e-15 1.0e+02 -28975.418149043584 -28975.41814904358 0 -28975.418149043566-28975.418149043566-28975.418149043566-28975.418149043602-28975.418149043559-28975.418149043566-28975.418149043602-28975.418149043559-28975.418149043566-28975.418149043588-28975.418149043620-28975.418149043635-28975.418149043566-28975.418149043602-28975.418149043580-28975.418149043577-28975.418149043566-28975.418149043548-28975.418149043639-28975.418149043631-28975.418149043631-28975.418149043631ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 2.1e-15 1.0e+02 -11038.900942216243 -11038.900942216269 0 -11038.900942216280-11038.900942216280-11038.900942216267-11038.900942216269-11038.900942216274-11038.900942216267-11038.900942216269-11038.900942216274-11038.900942216285-11038.900942216264-11038.900942216282-11038.900942216274-11038.900942216267-11038.900942216269-11038.900942216247-11038.900942216269-11038.900942216245-11038.900942216260-11038.900942216267-11038.900942216274-11038.900942216274-11038.900942216274ATOM/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 1.6e-15 1.0e+02 -1269.185907354050 -1269.18590735405 0 -1269.185907354049-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354049-1269.185907354049-1269.185907354049-1269.185907354048-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354050-1269.185907354051-1269.185907354049-1269.185907354050-1269.185907354050-1269.185907354050ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 2.1e-15 1.0e+02 -31274.345815344659 -31274.345815344714 0 -31274.345815344659-31274.345815344659-31274.345815344714-31274.345815344743-31274.345815344779-31274.345815344714-31274.345815344743-31274.345815344779-31274.345815344743-31274.345815344663-31274.345815344743-31274.345815344761-31274.345815344714-31274.345815344743-31274.345815344681-31274.345815344706-31274.345815344714-31274.345815344725-31274.345815344699-31274.345815344714-31274.345815344714-31274.345815344714ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.4e-14 7.3e+01 -24256.533496930944 -24256.533496930577 0 -24256.533496930620-24256.533496930620-24256.533496930751-24256.533496930322-24256.533496930293-24256.533496930751-24256.533496930322-24256.533496930293-24256.533496930322-24256.533496930646-24256.533496930708-24256.533496930657-24256.533496930751-24256.533496930322-24256.533496930908-24256.533496930577-24256.533496930584-24256.533496930577-24256.533496930420-24256.533496930435-24256.533496930435-24256.533496930435ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484399 0 -141.305136524844-141.305136524844-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524844-141.305136524845-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 7.0e-16 1.0e+02 -10382.687670791604 -10382.687670791602 0 -10382.687670791600-10382.687670791600-10382.687670791607-10382.687670791602-10382.687670791609-10382.687670791607-10382.687670791602-10382.687670791609-10382.687670791602-10382.687670791594-10382.687670791600-10382.687670791600-10382.687670791607-10382.687670791602-10382.687670791605-10382.687670791609-10382.687670791598-10382.687670791598-10382.687670791605-10382.687670791596-10382.687670791596-10382.687670791596ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 3.1e-15 1.0e+02 -2076.605271023545 -2076.6052710235408 0 -2076.605271023541-2076.605271023541-2076.605271023547-2076.605271023536-2076.605271023543-2076.605271023547-2076.605271023536-2076.605271023543-2076.605271023540-2076.605271023540-2076.605271023542-2076.605271023541-2076.605271023547-2076.605271023536-2076.605271023544-2076.605271023535-2076.605271023538-2076.605271023540-2076.605271023542-2076.605271023541-2076.605271023541-2076.605271023541ATOM/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 7.6e-16 1.0e+02 -14315.157855084748 -14315.157855084753 0 -14315.157855084753-14315.157855084753-14315.157855084753-14315.157855084759-14315.157855084755-14315.157855084753-14315.157855084759-14315.157855084755-14315.157855084752-14315.157855084750-14315.157855084748-14315.157855084753-14315.157855084753-14315.157855084759-14315.157855084755-14315.157855084752-14315.157855084748-14315.157855084746-14315.157855084743-14315.157855084744-14315.157855084744-14315.157855084744ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 2.2e-15 1.0e+02 -18489.969415112271 -18489.969415112231 0 -18489.969415112268-18489.969415112268-18489.969415112191-18489.969415112260-18489.969415112235-18489.969415112191-18489.969415112260-18489.969415112235-18489.969415112246-18489.969415112209-18489.969415112209-18489.969415112220-18489.969415112191-18489.969415112260-18489.969415112220-18489.969415112217-18489.969415112268-18489.969415112231-18489.969415112224-18489.969415112231-18489.969415112235-18489.969415112231ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 2.4e-15 1.0e+02 -12061.463640656326 -12061.46364065639 0 -12061.463640656390-12061.463640656390-12061.463640656393-12061.463640656417-12061.463640656375-12061.463640656393-12061.463640656417-12061.463640656375-12061.463640656406-12061.463640656397-12061.463640656406-12061.463640656368-12061.463640656393-12061.463640656417-12061.463640656379-12061.463640656419-12061.463640656370-12061.463640656382-12061.463640656390-12061.463640656379-12061.463640656379-12061.463640656379ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 8.7e-16 1.0e+02 -6277.337937891358 -6277.3379378913596 0 -6277.337937891356-6277.337937891356-6277.337937891362-6277.337937891360-6277.337937891359-6277.337937891362-6277.337937891360-6277.337937891359-6277.337937891354-6277.337937891361-6277.337937891361-6277.337937891354-6277.337937891362-6277.337937891360-6277.337937891359-6277.337937891360-6277.337937891365-6277.337937891359-6277.337937891363-6277.337937891354-6277.337937891354-6277.337937891354ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 2.2e-15 1.0e+02 -5742.002592064516 -5742.0025920645203 0 -5742.002592064527-5742.002592064527-5742.002592064520-5742.002592064512-5742.002592064523-5742.002592064520-5742.002592064512-5742.002592064523-5742.002592064520-5742.002592064531-5742.002592064524-5742.002592064531-5742.002592064520-5742.002592064512-5742.002592064514-5742.002592064514-5742.002592064508-5742.002592064518-5742.002592064522-5742.002592064520-5742.002592064520-5742.002592064520ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 2.4e-15 1.0e+02 -16809.392853649279 -16809.392853649319 0 -16809.392853649337-16809.392853649337-16809.392853649319-16809.392853649344-16809.392853649319-16809.392853649319-16809.392853649344-16809.392853649319-16809.392853649340-16809.392853649319-16809.392853649359-16809.392853649315-16809.392853649319-16809.392853649344-16809.392853649322-16809.392853649333-16809.392853649311-16809.392853649315-16809.392853649322-16809.392853649319-16809.392853649319-16809.392853649319ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805705 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 8.3e-15 1.0e+02 -1202.238539503363 -1202.2385395033721 0 -1202.238539503374-1202.238539503374-1202.238539503368-1202.238539503372-1202.238539503375-1202.238539503368-1202.238539503372-1202.238539503375-1202.238539503376-1202.238539503373-1202.238539503378-1202.238539503376-1202.238539503368-1202.238539503372-1202.238539503367-1202.238539503373-1202.238539503372-1202.238539503371-1202.238539503362-1202.238539503362-1202.238539503362-1202.238539503362ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.1e-14 4.7e+01 -8907.178393448085 -8907.1783934481609 0 -8907.178393447995-8907.178393447995-8907.178393448130-8907.178393448161-8907.178393448170-8907.178393448130-8907.178393448161-8907.178393448170-8907.178393448159-8907.178393447990-8907.178393447990-8907.178393447970-8907.178393448130-8907.178393448161-8907.178393448177-8907.178393448323-8907.178393448234-8907.178393448217-8907.178393448216-8907.178393448225-8907.178393448223-8907.178393448225ATOM/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 1.7e-15 1.0e+02 -33560.761446558608 -33560.761446558725 0 -33560.761446558747-33560.761446558747-33560.761446558725-33560.761446558681-33560.761446558667-33560.761446558725-33560.761446558681-33560.761446558667-33560.761446558710-33560.761446558732-33560.761446558696-33560.761446558696-33560.761446558725-33560.761446558681-33560.761446558769-33560.761446558747-33560.761446558681-33560.761446558696-33560.761446558718-33560.761446558732-33560.761446558732-33560.761446558732ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 2.2e-15 1.0e+02 -13847.754838320039 -13847.754838320001 0 -13847.754838319996-13847.754838319996-13847.754838319977-13847.754838320001-13847.754838320032-13847.754838319977-13847.754838320001-13847.754838320032-13847.754838320012-13847.754838319979-13847.754838320010-13847.754838320014-13847.754838319977-13847.754838320001-13847.754838319992-13847.754838320006-13847.754838320003-13847.754838319994-13847.754838320023-13847.754838320016-13847.754838320016-13847.754838320016ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 1.8e-15 1.0e+02 -32034.920390459069 -32034.920390459156 0 -32034.920390459156-32034.920390459156-32034.920390459156-32034.920390459120-32034.920390459178-32034.920390459156-32034.920390459120-32034.920390459178-32034.920390459200-32034.920390459163-32034.920390459149-32034.920390459120-32034.920390459156-32034.920390459120-32034.920390459163-32034.920390459145-32034.920390459170-32034.920390459127-32034.920390459214-32034.920390459196-32034.920390459196-32034.920390459196ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 1.5e-14 6.6e+01 -199.838235999813 -199.838235999814 0 -199.838235999813-199.838235999813-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999813-199.838235999813-199.838235999813-199.838235999814-199.838235999814-199.838235999815-199.838235999814-199.838235999814-199.838235999814-199.838235999811-199.838235999812-199.838235999812-199.838235999812ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 2.8e-15 1.0e+02 -1148.426745992361 -1148.4267459923601 0 -1148.426745992357-1148.426745992357-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992358-1148.426745992359-1148.426745992360-1148.426745992360-1148.426745992360-1148.426745992357-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992359ATOM/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 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900051-162.164361900050-162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 2.9e-15 1.0e+02 -3788.706944734586 -3788.7069447345971 0 -3788.706944734607-3788.706944734607-3788.706944734594-3788.706944734601-3788.706944734596-3788.706944734594-3788.706944734601-3788.706944734596-3788.706944734597-3788.706944734603-3788.706944734606-3788.706944734599-3788.706944734594-3788.706944734601-3788.706944734607-3788.706944734593-3788.706944734606-3788.706944734608-3788.706944734593-3788.706944734590-3788.706944734590-3788.706944734590ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 1.8e-15 1.0e+02 -9285.360557295497 -9285.3605572954893 0 -9285.360557295484-9285.360557295484-9285.360557295484-9285.360557295489-9285.360557295473-9285.360557295484-9285.360557295489-9285.360557295473-9285.360557295489-9285.360557295491-9285.360557295493-9285.360557295480-9285.360557295484-9285.360557295489-9285.360557295486-9285.360557295480-9285.360557295493-9285.360557295493-9285.360557295486-9285.360557295500-9285.360557295500-9285.360557295500ATOM/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 2.1e-15 1.0e+02 -1507.584369129009 -1507.5843691290099 0 -1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129011-1507.584369129009-1507.584369129009-1507.584369129011-1507.584369129009-1507.584369129011-1507.584369129013-1507.584369129011-1507.584369129012-1507.584369129009-1507.584369129011-1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129007-1507.584369129010-1507.584369129013-1507.584369129013-1507.584369129013ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 1.6e-15 1.0e+02 -32781.062987846963 -32781.062987846984 0 -32781.062987847028-32781.062987847028-32781.062987846984-32781.062987847006-32781.062987846970-32781.062987846984-32781.062987847006-32781.062987846970-32781.062987846963-32781.062987847006-32781.062987846984-32781.062987846941-32781.062987846984-32781.062987847006-32781.062987846934-32781.062987846977-32781.062987846955-32781.062987846941-32781.062987846941-32781.062987846992-32781.062987846992-32781.062987846992ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 3.3e-15 1.0e+02 -26324.227023421838 -26324.227023421885 0 -26324.227023421878-26324.227023421878-26324.227023421892-26324.227023421867-26324.227023421885-26324.227023421892-26324.227023421867-26324.227023421885-26324.227023421907-26324.227023421859-26324.227023421918-26324.227023421900-26324.227023421892-26324.227023421867-26324.227023421859-26324.227023421907-26324.227023421841-26324.227023421798-26324.227023421859-26324.227023421896-26324.227023421896-26324.227023421896ATOM/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 1.5e-15 1.0e+02 -16293.593739778924 -16293.593739778906 0 -16293.593739778882-16293.593739778882-16293.593739778926-16293.593739778906-16293.593739778909-16293.593739778926-16293.593739778906-16293.593739778909-16293.593739778882-16293.593739778915-16293.593739778908-16293.593739778891-16293.593739778926-16293.593739778906-16293.593739778917-16293.593739778917-16293.593739778911-16293.593739778913-16293.593739778898-16293.593739778891-16293.593739778891-16293.593739778891ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074613-341.025422074613-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 2.8e-15 1.0e+02 -25009.637645804374 -25009.637645804301 0 -25009.637645804309-25009.637645804309-25009.637645804240-25009.637645804312-25009.637645804305-25009.637645804240-25009.637645804312-25009.637645804305-25009.637645804301-25009.637645804280-25009.637645804298-25009.637645804291-25009.637645804240-25009.637645804312-25009.637645804294-25009.637645804294-25009.637645804232-25009.637645804240-25009.637645804287-25009.637645804312-25009.637645804312-25009.637645804312ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 2.0e-15 1.0e+02 -19523.620036653581 -19523.620036653581 0 -19523.620036653581-19523.620036653581-19523.620036653541-19523.620036653596-19523.620036653585-19523.620036653541-19523.620036653596-19523.620036653585-19523.620036653581-19523.620036653578-19523.620036653563-19523.620036653563-19523.620036653541-19523.620036653596-19523.620036653578-19523.620036653585-19523.620036653552-19523.620036653585-19523.620036653567-19523.620036653592-19523.620036653592-19523.620036653592ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 2.2e-15 1.0e+02 -4937.941493761939 -4937.941493761924 0 -4937.941493761924-4937.941493761924-4937.941493761913-4937.941493761926-4937.941493761919-4937.941493761913-4937.941493761926-4937.941493761919-4937.941493761927-4937.941493761924-4937.941493761921-4937.941493761929-4937.941493761913-4937.941493761926-4937.941493761919-4937.941493761913-4937.941493761921-4937.941493761925-4937.941493761922-4937.941493761924-4937.941493761924-4937.941493761924ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 1.1e-15 1.0e+02 -9651.249736044852 -9651.2497360449015 0 -9651.249736044907-9651.249736044907-9651.249736044891-9651.249736044911-9651.249736044891-9651.249736044891-9651.249736044911-9651.249736044891-9651.249736044911-9651.249736044894-9651.249736044902-9651.249736044911-9651.249736044891-9651.249736044911-9651.249736044896-9651.249736044892-9651.249736044909-9651.249736044896-9651.249736044896-9651.249736044905-9651.249736044905-9651.249736044905ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 2.8e-15 1.0e+02 -20670.502303047491 -20670.502303047509 0 -20670.502303047509-20670.502303047509-20670.502303047502-20670.502303047524-20670.502303047509-20670.502303047502-20670.502303047524-20670.502303047509-20670.502303047509-20670.502303047528-20670.502303047473-20670.502303047568-20670.502303047502-20670.502303047524-20670.502303047524-20670.502303047520-20670.502303047488-20670.502303047480-20670.502303047520-20670.502303047509-20670.502303047509-20670.502303047509ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 1.4e-15 1.0e+02 -8895.969300207891 -8895.9693002079184 0 -8895.969300207920-8895.969300207920-8895.969300207931-8895.969300207908-8895.969300207928-8895.969300207931-8895.969300207908-8895.969300207928-8895.969300207917-8895.969300207906-8895.969300207913-8895.969300207920-8895.969300207931-8895.969300207908-8895.969300207918-8895.969300207918-8895.969300207915-8895.969300207920-8895.969300207915-8895.969300207911-8895.969300207911-8895.969300207911ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 1.1e-15 1.0e+02 -16995.855824396451 -16995.855824396454 0 -16995.855824396454-16995.855824396454-16995.855824396462-16995.855824396458-16995.855824396451-16995.855824396462-16995.855824396458-16995.855824396451-16995.855824396458-16995.855824396462-16995.855824396443-16995.855824396451-16995.855824396462-16995.855824396458-16995.855824396447-16995.855824396440-16995.855824396454-16995.855824396473-16995.855824396451-16995.855824396443-16995.855824396443-16995.855824396443ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 2.7e-15 1.0e+02 -27028.459891878771 -27028.459891878854 0 -27028.459891878822-27028.459891878822-27028.459891878916-27028.459891878854-27028.459891878869-27028.459891878916-27028.459891878854-27028.459891878869-27028.459891878923-27028.459891878894-27028.459891878927-27028.459891878869-27028.459891878916-27028.459891878854-27028.459891878832-27028.459891878876-27028.459891878854-27028.459891878847-27028.459891878829-27028.459891878825-27028.459891878825-27028.459891878825ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 1.1e-15 1.0e+02 -14723.104398983784 -14723.104398983762 0 -14723.104398983767-14723.104398983767-14723.104398983769-14723.104398983758-14723.104398983773-14723.104398983769-14723.104398983758-14723.104398983773-14723.104398983774-14723.104398983756-14723.104398983773-14723.104398983767-14723.104398983769-14723.104398983758-14723.104398983758-14723.104398983754-14723.104398983762-14723.104398983762-14723.104398983753-14723.104398983745-14723.104398983745-14723.104398983745ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.7e-15 1.0e+02 -2936.319637163677 -2936.3196371636768 0 -2936.319637163675-2936.319637163675-2936.319637163678-2936.319637163677-2936.319637163677-2936.319637163678-2936.319637163677-2936.319637163677-2936.319637163677-2936.319637163677-2936.319637163676-2936.319637163675-2936.319637163678-2936.319637163677-2936.319637163679-2936.319637163679-2936.319637163680-2936.319637163682-2936.319637163676-2936.319637163677-2936.319637163676-2936.319637163677ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 2.5e-15 1.0e+02 -15779.783125021524 -15779.783125021482 0 -15779.783125021488-15779.783125021488-15779.783125021482-15779.783125021449-15779.783125021502-15779.783125021482-15779.783125021449-15779.783125021502-15779.783125021484-15779.783125021459-15779.783125021466-15779.783125021477-15779.783125021482-15779.783125021449-15779.783125021442-15779.783125021491-15779.783125021460-15779.783125021460-15779.783125021479-15779.783125021482-15779.783125021462-15779.783125021482ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 2.1e-15 1.0e+02 -4682.991529519688 -4682.9915295196888 0 -4682.991529519679-4682.991529519679-4682.991529519685-4682.991529519692-4682.991529519688-4682.991529519685-4682.991529519692-4682.991529519688-4682.991529519689-4682.991529519689-4682.991529519687-4682.991529519683-4682.991529519685-4682.991529519692-4682.991529519681-4682.991529519692-4682.991529519693-4682.991529519698-4682.991529519690-4682.991529519694-4682.991529519694-4682.991529519694ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 2.0e-15 1.0e+02 -21819.776384259414 -21819.776384259432 0 -21819.776384259458-21819.776384259458-21819.776384259432-21819.776384259436-21819.776384259421-21819.776384259432-21819.776384259436-21819.776384259421-21819.776384259389-21819.776384259407-21819.776384259450-21819.776384259399-21819.776384259432-21819.776384259436-21819.776384259432-21819.776384259389-21819.776384259403-21819.776384259421-21819.776384259429-21819.776384259443-21819.776384259443-21819.776384259443ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 2.7e-15 1.0e+02 -4438.882360361475 -4438.8823603614928 0 -4438.882360361487-4438.882360361487-4438.882360361493-4438.882360361497-4438.882360361501-4438.882360361493-4438.882360361497-4438.882360361501-4438.882360361487-4438.882360361496-4438.882360361498-4438.882360361488-4438.882360361493-4438.882360361497-4438.882360361490-4438.882360361482-4438.882360361493-4438.882360361493-4438.882360361488-4438.882360361481-4438.882360361481-4438.882360361481ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.093297681921 0 -398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 1.9e-15 1.0e+02 -6310.230407621436 -6310.2304076214314 0 -6310.230407621431-6310.230407621431-6310.230407621430-6310.230407621443-6310.230407621439-6310.230407621430-6310.230407621443-6310.230407621439-6310.230407621440-6310.230407621430-6310.230407621430-6310.230407621437-6310.230407621430-6310.230407621443-6310.230407621428-6310.230407621433-6310.230407621437-6310.230407621438-6310.230407621435-6310.230407621428-6310.230407621428-6310.230407621428ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 1.3e-15 1.0e+02 -758.665287388325 -758.66528738832801 0 -758.665287388327-758.665287388327-758.665287388328-758.665287388328-758.665287388329-758.665287388328-758.665287388328-758.665287388329-758.665287388328-758.665287388329-758.665287388328-758.665287388327-758.665287388328-758.665287388328-758.665287388329-758.665287388327-758.665287388327-758.665287388328-758.665287388327-758.665287388328-758.665287388328-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 2.5e-15 1.0e+02 -2401.120959563841 -2401.1209595638529 0 -2401.120959563853-2401.120959563853-2401.120959563847-2401.120959563854-2401.120959563852-2401.120959563847-2401.120959563854-2401.120959563852-2401.120959563851-2401.120959563855-2401.120959563853-2401.120959563852-2401.120959563847-2401.120959563854-2401.120959563854-2401.120959563853-2401.120959563850-2401.120959563852-2401.120959563850-2401.120959563853-2401.120959563853-2401.120959563853ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 0.0e+00 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 1.8e-15 1.0e+02 -10038.122558654788 -10038.122558654828 0 -10038.122558654837-10038.122558654837-10038.122558654823-10038.122558654839-10038.122558654828-10038.122558654823-10038.122558654839-10038.122558654828-10038.122558654824-10038.122558654828-10038.122558654833-10038.122558654824-10038.122558654823-10038.122558654839-10038.122558654839-10038.122558654837-10038.122558654843-10038.122558654830-10038.122558654817-10038.122558654810-10038.122558654810-10038.122558654810ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 2.1e-15 1.0e+02 -6019.814831869649 -6019.8148318696649 0 -6019.814831869668-6019.814831869668-6019.814831869663-6019.814831869662-6019.814831869672-6019.814831869663-6019.814831869662-6019.814831869672-6019.814831869660-6019.814831869669-6019.814831869672-6019.814831869676-6019.814831869663-6019.814831869662-6019.814831869667-6019.814831869658-6019.814831869660-6019.814831869671-6019.814831869678-6019.814831869665-6019.814831869665-6019.814831869665ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 1.6e-15 1.0e+02 -3129.388218546485 -3129.38821854649 0 -3129.388218546492-3129.388218546492-3129.388218546488-3129.388218546490-3129.388218546494-3129.388218546488-3129.388218546490-3129.388218546494-3129.388218546492-3129.388218546486-3129.388218546495-3129.388218546494-3129.388218546488-3129.388218546490-3129.388218546492-3129.388218546490-3129.388218546493-3129.388218546494-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 2.7e-15 1.0e+02 -14795.474901677364 -14795.474901677388 0 -14795.474901677415-14795.474901677415-14795.474901677388-14795.474901677402-14795.474901677368-14795.474901677388-14795.474901677402-14795.474901677368-14795.474901677359-14795.474901677419-14795.474901677384-14795.474901677388-14795.474901677388-14795.474901677402-14795.474901677357-14795.474901677366-14795.474901677348-14795.474901677388-14795.474901677371-14795.474901677362-14795.474901677362-14795.474901677362ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 3.9e-15 1.0e+02 -11229.649115708382 -11229.649115708395 0 -11229.649115708417-11229.649115708417-11229.649115708366-11229.649115708395-11229.649115708409-11229.649115708366-11229.649115708395-11229.649115708409-11229.649115708395-11229.649115708404-11229.649115708393-11229.649115708391-11229.649115708366-11229.649115708395-11229.649115708384-11229.649115708386-11229.649115708396-11229.649115708400-11229.649115708351-11229.649115708386-11229.649115708386-11229.649115708386ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 3.9e-15 1.0e+02 -4206.714144398905 -4206.7141443988876 0 -4206.714144398888-4206.714144398888-4206.714144398885-4206.714144398891-4206.714144398883-4206.714144398885-4206.714144398891-4206.714144398883-4206.714144398897-4206.714144398894-4206.714144398884-4206.714144398887-4206.714144398885-4206.714144398891-4206.714144398878-4206.714144398871-4206.714144398883-4206.714144398890-4206.714144398892-4206.714144398896-4206.714144398896-4206.714144398896ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 1.9e-15 1.0e+02 -6614.277191170443 -6614.2771911704303 0 -6614.277191170430-6614.277191170430-6614.277191170427-6614.277191170430-6614.277191170435-6614.277191170427-6614.277191170430-6614.277191170435-6614.277191170443-6614.277191170442-6614.277191170427-6614.277191170441-6614.277191170427-6614.277191170430-6614.277191170430-6614.277191170433-6614.277191170426-6614.277191170433-6614.277191170430-6614.277191170425-6614.277191170425-6614.277191170425ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 2.4e-15 1.0e+02 -24362.665311390039 -24362.665311389985 0 -24362.665311390043-24362.665311390043-24362.665311389937-24362.665311390036-24362.665311389974-24362.665311389937-24362.665311390036-24362.665311389974-24362.665311390007-24362.665311390003-24362.665311389956-24362.665311389996-24362.665311389937-24362.665311390036-24362.665311390014-24362.665311389970-24362.665311389948-24362.665311389974-24362.665311389937-24362.665311389985-24362.665311389985-24362.665311389985ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 2.4e-15 1.0e+02 -849.069869775765 -849.069869775764 0 -849.069869775763-849.069869775763-849.069869775765-849.069869775765-849.069869775763-849.069869775765-849.069869775765-849.069869775763-849.069869775765-849.069869775766-849.069869775764-849.069869775764-849.069869775765-849.069869775765-849.069869775766-849.069869775765-849.069869775764-849.069869775762-849.069869775762-849.069869775764-849.069869775764-849.069869775764ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 2.3e-15 1.0e+02 -18964.980392422782 -18964.980392422691 0 -18964.980392422713-18964.980392422713-18964.980392422724-18964.980392422691-18964.980392422684-18964.980392422724-18964.980392422691-18964.980392422684-18964.980392422687-18964.980392422673-18964.980392422662-18964.980392422698-18964.980392422724-18964.980392422691-18964.980392422720-18964.980392422684-18964.980392422676-18964.980392422647-18964.980392422709-18964.980392422702-18964.980392422702-18964.980392422702ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 3.0e-15 1.0e+02 -12943.673231341332 -12943.673231341258 0 -12943.673231341269-12943.673231341269-12943.673231341219-12943.673231341252-12943.673231341236-12943.673231341219-12943.673231341252-12943.673231341236-12943.673231341263-12943.673231341258-12943.673231341274-12943.673231341259-12943.673231341219-12943.673231341252-12943.673231341270-12943.673231341258-12943.673231341259-12943.673231341256-12943.673231341250-12943.673231341269-12943.673231341269-12943.673231341269ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 7.4e-15 1.0e+02 -25598.130377186080 -25598.130377186058 0 -25598.130377186109-25598.130377186109-25598.130377186040-25598.130377186051-25598.130377186139-25598.130377186040-25598.130377186051-25598.130377186139-25598.130377186069-25598.130377186149-25598.130377186171-25598.130377186160-25598.130377186040-25598.130377186051-25598.130377186248-25598.130377186058-25598.130377186058-25598.130377186160-25598.130377186055-25598.130377185986-25598.130377185986-25598.130377185986ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 3.1e-15 1.0e+02 -941.660675122609 -941.66067512260804 0 -941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122609-941.660675122608-941.660675122608-941.660675122608-941.660675122608-941.660675122610-941.660675122606-941.660675122611-941.660675122609-941.660675122611-941.660675122610-941.660675122610-941.660675122610ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 2.4e-15 1.0e+02 -15283.018032218348 -15283.018032218442 0 -15283.018032218455-15283.018032218455-15283.018032218422-15283.018032218442-15283.018032218450-15283.018032218422-15283.018032218442-15283.018032218450-15283.018032218442-15283.018032218406-15283.018032218442-15283.018032218464-15283.018032218422-15283.018032218442-15283.018032218457-15283.018032218439-15283.018032218442-15283.018032218461-15283.018032218431-15283.018032218421-15283.018032218421-15283.018032218421ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 1.7e-15 1.0e+02 -5307.534782330825 -5307.5347823308339 0 -5307.534782330839-5307.534782330839-5307.534782330826-5307.534782330836-5307.534782330835-5307.534782330826-5307.534782330836-5307.534782330835-5307.534782330834-5307.534782330838-5307.534782330834-5307.534782330841-5307.534782330826-5307.534782330836-5307.534782330827-5307.534782330828-5307.534782330834-5307.534782330838-5307.534782330825-5307.534782330832-5307.534782330832-5307.534782330832ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 2.6e-15 1.0e+02 -3333.557345854181 -3333.5573458541862 0 -3333.557345854185-3333.557345854185-3333.557345854181-3333.557345854187-3333.557345854186-3333.557345854181-3333.557345854187-3333.557345854186-3333.557345854179-3333.557345854186-3333.557345854186-3333.557345854186-3333.557345854181-3333.557345854187-3333.557345854181-3333.557345854192-3333.557345854191-3333.557345854181-3333.557345854191-3333.557345854195-3333.557345854195-3333.557345854195ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 3.1e-15 1.0e+02 -13395.794054369167 -13395.794054369191 0 -13395.794054369167-13395.794054369167-13395.794054369173-13395.794054369191-13395.794054369186-13395.794054369173-13395.794054369191-13395.794054369186-13395.794054369224-13395.794054369209-13395.794054369188-13395.794054369167-13395.794054369173-13395.794054369191-13395.794054369184-13395.794054369209-13395.794054369202-13395.794054369233-13395.794054369189-13395.794054369211-13395.794054369211-13395.794054369211ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 6.7e-16 1.0e+02 -1699.535304184783 -1699.5353041847841 0 -1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184785-1699.535304184783-1699.535304184784-1699.535304184785-1699.535304184783-1699.535304184785-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184785-1699.535304184785-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 1.7e-15 1.0e+02 -3536.662607697585 -3536.6626076975822 0 -3536.662607697585-3536.662607697585-3536.662607697581-3536.662607697581-3536.662607697585-3536.662607697581-3536.662607697581-3536.662607697585-3536.662607697588-3536.662607697581-3536.662607697577-3536.662607697588-3536.662607697581-3536.662607697581-3536.662607697580-3536.662607697583-3536.662607697577-3536.662607697585-3536.662607697582-3536.662607697582-3536.662607697582-3536.662607697582ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 2.7e-14 3.8e+01 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796426ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 2.6e-14 3.8e+01 -37.758721798835 -37.758721798834998 0 -37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798834-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798834-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798834-37.758721798834-37.758721798835-37.758721798835-37.758721798835-37.758721798835ATOM/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 4.2e-14 2.4e+01 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822114-23.517790822114-23.517790822115-23.517790822114-23.517790822114-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822114-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115ATOM/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 6.3e-15 1.0e+02 -19601.624766751498 -19601.624766751382 0 -19601.624766751382-19601.624766751382-19601.624766751396-19601.624766751287-19601.624766751411-19601.624766751396-19601.624766751287-19601.624766751411-19601.624766751265-19601.624766751363-19601.624766751371-19601.624766751356-19601.624766751396-19601.624766751287-19601.624766751258-19601.624766751451-19601.624766751331-19601.624766751436-19601.624766751374-19601.624766751487-19601.624766751487-19601.624766751487ATOM/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 5.0e-15 1.0e+02 -25598.253318868672 -25598.253318868799 0 -25598.253318868752-25598.253318868752-25598.253318868756-25598.253318868861-25598.253318868861-25598.253318868756-25598.253318868861-25598.253318868861-25598.253318868927-25598.253318868829-25598.253318868814-25598.253318868767-25598.253318868756-25598.253318868861-25598.253318868785-25598.253318868705-25598.253318868832-25598.253318868814-25598.253318868712-25598.253318868799-25598.253318868799-25598.253318868799ATOM/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 2.5e-13 2.8e+00 -24.243036046113001 -24.243036046114 0 -24.243036046118-24.243036046118-24.243036046110-24.243036046114-24.243036046116-24.243036046110-24.243036046114-24.243036046116-24.243036046117-24.243036046113-24.243036046114-24.243036046118-24.243036046110-24.243036046114-24.243036046114-24.243036046113-24.243036046114-24.243036046108-24.243036046113-24.243036046111-24.243036046111-24.243036046111ATOM/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 4.4e-10 9.0e+05 3762956.0625764877 3762956.062368087 0 3762956.06272767903762956.06272767903762956.06276366163762956.06139281903762956.06243753853762956.06276366163762956.06139281903762956.06243753853762956.06077470303762956.06236808703762956.06173877093762956.06168122083762956.06276366163762956.06139281903762956.06267983003762956.06070360363762956.06210541493762956.06294568073762956.06202137703762956.06205678593762956.06278774793762956.0620567859ATOM/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.inp 56 1.0e-06 7.9e-08 1.3e+01 0.0493498879 0.049349890200000003 0 0.04934989160.04934989160.04934989240.04934988910.04934989160.04934989240.04934988910.04934989160.04934989020.04934988870.04934988630.04934988950.04934989240.04934988910.04934989030.04934989020.04934988770.04934989050.04934988790.04934988910.04934988910.0493498891ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 2.7e-14 3.8e+01 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651891-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/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 1.6e-04 3.2e+01 21.5230740778 21.5235623463 0 21.520215341421.520215341421.524789988321.526009594221.525291688721.524789988321.526009594221.525291688721.523562346321.520851880721.522942292821.522921222021.524789988321.526009594221.523902929521.521529661521.524157054621.525693765921.522719430221.522588701321.522588701321.5225887013ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 1.5e-05 3.4e+00 1226.0146900935 1226.0072906091 0 1226.01924000231226.01924000231226.00746745751225.99081436341226.00479921851226.00746745751225.99081436341226.00479921851226.01474186671226.00652928671226.01734471191226.01738670181226.00746745751225.99081436341225.98937687341226.01517128291226.02460858541226.00237198531226.00045827911226.00729060911226.00729060911226.0072906091ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 3.0e-07 1.3e+00 2.5421529413 2.5421528693000002 0 2.54215307432.54215307432.54215279702.54215304072.54215249472.54215279702.54215304072.54215249472.54215350092.54215270482.54215211122.54215296722.54215279702.54215304072.54215277122.54215286932.54215315052.54215296332.54215304152.54215282282.54215278722.5421528228ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 1.5e-07 6.8e+00 0.0006817002 0.00068170039999999996 0 0.00068170030.00068170030.00068170040.00068170040.00068170030.00068170040.00068170040.00068170030.00068170030.00068170040.00068170040.00068170040.00068170040.00068170040.00068170050.00068170040.00068170040.00068170040.00068170040.00068170040.00068170030.0006817004ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 1.2e-07 8.3e+00 2055.4453718494 2055.4452427152 0 2055.44524752282055.44524752282055.44524271522055.44517348352055.44531853552055.44524271522055.44517348352055.44531853552055.44522572972055.44520461482055.44523356682055.44520856712055.44524271522055.44517348352055.44521598712055.44526252402055.44543027662055.44548907982055.44516975062055.44518256362055.44524350412055.4451825636ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 4.3e-10 1.2e+06 0.9385713054E-01 0.093857165310000004 0 0.9385716535E-010.9385716535E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716530E-010.9385716531E-010.9385716528E-010.9385716533E-010.9385716531E-010.9385716531E-010.9385716531E-010.9385716533E-010.9385716532E-010.9385716531E-010.9385716531E-010.9385716529E-010.9385716529E-010.9385716529E-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 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091-2.99616182900091DFTB/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 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/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 -5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820DFTB/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 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/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 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/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 -8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/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 -8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/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 -8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685DFTB/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 -0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008778-131.08636939008781-131.08636939008787-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008767-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008767-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008778DFTB/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 -131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054354-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054351-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054360-131.07999691054354-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054354-131.07999691054363-131.07999691054363DFTB/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 -131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566397-131.07520911566402-131.07520911566399-131.07520911566399-131.07520911566399-131.07520911566402-131.07520911566402DFTB/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 -131.07520911521175-131.07520911521172-131.07520911521175-131.07520911521178-131.07520911521175-131.07520911521172-131.07520911521172-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521163-131.07520911521178-131.07520911521181-131.07520911521172-131.07520911521172-131.07520911521172-131.07520911521172DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008778-131.08636939008781-131.08636939008787-131.08636939008781-131.08636939008781-131.08636939008767-131.08636939008767-131.08636939008770-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008767-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008778-131.08636939008775-131.08636939008778-131.08636939008761-131.08636939008778-131.08636939008778DFTB/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 -4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 2.0e-15 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/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 -10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611632954554 -4.0861163295455398 0 -4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611630192434 -4.08611630192435 0 -4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192435-4.08611630192435DFTB/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 6.5e-16 1.0e+02 -32.67544573650541 -32.675445736505402 0 -32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650541-32.67544573650541-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650541-32.67544573650539-32.67544573650540-32.67544573650539-32.67544573650538-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650539-32.67544573650539DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 1.0e-12 2.6e-15 1.0e+02 -4.08521550626912 -4.0852155062691198 0 -4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626913-4.08521550626913-4.08521550626912-4.08521550626912DFTB/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 7.6e-15 5.0e+03 -3.91584441338064 -3.9158444133806101 0 -3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064-3.91584441338064DFTB/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 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448730-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 6.5e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591554DFTB/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 -5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270704 0 -5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707DFTB/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 -5.75087369849486-5.75087369849488-5.75087369849486-5.75087369849490-5.75087369849489-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849490-5.75087369849490-5.75087369849489-5.75087369849485-5.75087369849485-5.75087369849486-5.75087369849488-5.75087369849486-5.75087369849488-5.75087369849489DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 1.0e-14 5.8e+00 -5.75463063389089 -5.7546306338909803 0 -5.75463063389096-5.75463063389095-5.75463063389100-5.75463063389093-5.75463063389103-5.75463063389102-5.75463063389100-5.75463063389098-5.75463063389095-5.75463063389103-5.75463063389104-5.75463063389096-5.75463063389103-5.75463063389093-5.75463063389098-5.75463063389098-5.75463063389095-5.75463063389094-5.75463063389098-5.75463063389096-5.75463063389097-5.75463063389095DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 5.2e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657274-5.75817760657273-5.75817760657269-5.75817760657273-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657273-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657272-5.75817760657273-5.75817760657273-5.75817760657270-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657271-5.75817760657272-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 3.5e-15 1.0e+00 -5.60300975790435 -5.6030097579043501 0 -5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790437-5.60300975790437-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790437-5.60300975790437-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790435DFTB/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 -5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779DFTB/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 -5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252280-5.71482283252280-5.71482283252281-5.71482283252280DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607779-5.72519022607779-5.72519022607779-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607779-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778DFTB/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 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/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 -5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105759-5.04980895105759-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/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 -5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 2.6e-15 1.0e+05 -130.55701170331295 -130.55701160134799 0 -130.55701160134805-130.55701160134808-130.55701160134811-130.55701160134802-130.55701160134805-130.55701160134774-130.55701160134768-130.55701160134774-130.55701160134765-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134768-130.55701160134802-130.55701160134805-130.55701160134797-130.55701160134799-130.55701160134802-130.55701160134799-130.55701160134765-130.55701160134805-130.55701160134802DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 8.7e-16 3.0e+05 -130.54671457542995 -130.54671457543 0 -130.54671457543000-130.54671457543003-130.54671457543003-130.54671457543000-130.54671457542997-130.54671457542992-130.54671457542989-130.54671457542992-130.54671457542989-130.54671457542997-130.54671457542989-130.54671457542989-130.54671457542997-130.54671457543000-130.54671457543003-130.54671457542997-130.54671457543000-130.54671457543003-130.54671457543000-130.54671457543000-130.54671457543000-130.54671457543000DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 1.1e-15 1.0e+06 -130.53135429262704 -130.53135445145833 0 -130.53135445145833-130.53135445145833-130.53135445145827-130.53135445145838-130.53135445145818-130.53135445145836-130.53135445145833-130.53135445145830-130.53135445145830-130.53135445145838-130.53135445145833-130.53135445145833-130.53135445145827-130.53135445145838-130.53135445145844-130.53135445145838-130.53135445145833-130.53135445145836-130.53135445145838-130.53135445145836-130.53135445145824-130.53135445145830DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 1.3e-15 1.0e+05 -130.55701202522684 -130.55701202522695 0 -130.55701202522692-130.55701202522698-130.55701202522698-130.55701202522701-130.55701202522698-130.55701202522684-130.55701202522681-130.55701202522690-130.55701202522687-130.55701202522684-130.55701202522681-130.55701202522678-130.55701202522684-130.55701202522701-130.55701202522704-130.55701202522695-130.55701202522698-130.55701202522698-130.55701202522695-130.55701202522687-130.55701202522695-130.55701202522698DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 2.6e-15 1.0e+05 -130.55701170331295 -130.55701160134799 0 -130.55701160134802-130.55701160134808-130.55701160134811-130.55701160134802-130.55701160134805-130.55701160134774-130.55701160134768-130.55701160134774-130.55701160134765-130.55701160134771-130.55701160134777-130.55701160134765-130.55701160134768-130.55701160134802-130.55701160134805-130.55701160134797-130.55701160134799-130.55701160134802-130.55701160134799-130.55701160134765-130.55701160134805-130.55701160134802DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 1.9e-15 4.0e+05 -131.25337238175840 -131.25337252595807 0 -131.25337252595818-131.25337252595807-131.25337252595816-131.25337252595801-131.25337252595813-131.25337252595810-131.25337252595821-131.25337252595781-131.25337252595816-131.25337252595824-131.25337252595818-131.25337252595818-131.25337252595793-131.25337252595801-131.25337252595810-131.25337252595790-131.25337252595796-131.25337252595799-131.25337252595804-131.25337252595824-131.25337252595801-131.25337252595804DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 6.5e-16 1.0e+06 -131.26536755467674 -131.26536755467669 0 -131.26536755467671-131.26536755467669-131.26536755467671-131.26536755467669-131.26536755467669-131.26536755467666-131.26536755467666-131.26536755467671-131.26536755467671-131.26536755467666-131.26536755467666-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467666-131.26536755467660-131.26536755467666-131.26536755467671-131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467671DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 1.5e-15 4.0e+05 -130.77763673429416 -130.77763634728419 0 -130.77763634728427-130.77763634728424-130.77763634728421-130.77763634728424-130.77763634728419-130.77763634728407-130.77763634728410-130.77763634728404-130.77763634728399-130.77763634728404-130.77763634728402-130.77763634728404-130.77763634728413-130.77763634728424-130.77763634728424-130.77763634728413-130.77763634728424-130.77763634728419-130.77763634728424-130.77763634728404-130.77763634728424-130.77763634728424DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 1.1e-15 8.0e+05 -131.68099550861825 -131.68099550861828 0 -131.68099550861834-131.68099550861820-131.68099550861839-131.68099550861831-131.68099550861834-131.68099550861814-131.68099550861820-131.68099550861814-131.68099550861820-131.68099550861822-131.68099550861820-131.68099550861831-131.68099550861822-131.68099550861831-131.68099550861837-131.68099550861839-131.68099550861825-131.68099550861831-131.68099550861837-131.68099550861825-131.68099550861828-131.68099550861828DFTB/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 -131.33465894123015-131.33465894123020-131.33465894123020-131.33465894123023-131.33465894123015-131.33465894123012-131.33465894123009-131.33465894123009-131.33465894123006-131.33465894123012-131.33465894123015-131.33465894123006-131.33465894123017-131.33465894123023-131.33465894123026-131.33465894123020-131.33465894123026-131.33465894123017-131.33465894123023-131.33465894123009-131.33465894123017-131.33465894123017DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 2.2e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485678-130.41378131485672-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485655-130.41378131485655-130.41378131485666-130.41378131485652-130.41378131485655-130.41378131485649-130.41378131485683-130.41378131485652-130.41378131485652DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 1.1e-15 3.0e+05 -130.55609410509899 -130.55609411129305 0 -130.55609411129299-130.55609411129305-130.55609411129299-130.55609411129299-130.55609411129302-130.55609411129316-130.55609411129313-130.55609411129308-130.55609411129308-130.55609411129313-130.55609411129313-130.55609411129305-130.55609411129308-130.55609411129299-130.55609411129302-130.55609411129311-130.55609411129302-130.55609411129302-130.55609411129305-130.55609411129319-130.55609411129302-130.55609411129308DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 2.2e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485649-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485655-130.41378131485678-130.41378131485672-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485655-130.41378131485655-130.41378131485666-130.41378131485652-130.41378131485655-130.41378131485649-130.41378131485683-130.41378131485652-130.41378131485652DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 2.2e-15 4.0e+05 -130.75835628011220 -130.75835613183929 0 -130.75835613183924-130.75835613183929-130.75835613183929-130.75835613183929-130.75835613183929-130.75835613183952-130.75835613183946-130.75835613183949-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183949-130.75835613183952-130.75835613183929-130.75835613183929-130.75835613183941-130.75835613183926-130.75835613183929-130.75835613183921-130.75835613183958-130.75835613183924-130.75835613183924DFTB/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 -130.76542984866686-130.76542984866683-130.76542984866677-130.76542984866683-130.76542984866683-130.76542984866677-130.76542984866671-130.76542984866686-130.76542984866674-130.76542984866686-130.76542984866686-130.76542984866680-130.76542984866686-130.76542984866683-130.76542984866686-130.76542984866671-130.76542984866683-130.76542984866677-130.76542984866686-130.76542984866666-130.76542984866683-130.76542984866683DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820DFTB/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 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130DFTB/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 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999130DFTB/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 -12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384DFTB/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 -130.435115249685 0 -130.43511524968508-130.43511524968503-130.43511524968500-130.43511524968508-130.43511524968497-130.43511524968488-130.43511524968497-130.43511524968483-130.43511524968483-130.43511524968483-130.43511524968483-130.43511524968491-130.43511524968497-130.43511524968508-130.43511524968508-130.43511524968514-130.43511524968505-130.43511524968505-130.43511524968500-130.43511524968480-130.43511524968503-130.43511524968503DFTB/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 -4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730938-4.06552855730938-4.06552855730936-4.06552855730938-4.06552855730938DFTB/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 -5.75878702495210-5.75878702495209-5.75878702495208-5.75878702495213-5.75878702495211-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495211-5.75878702495213-5.75878702495211-5.75878702495213-5.75878702495213-5.75878702495209-5.75878702495208-5.75878702495208-5.75878702495206-5.75878702495210-5.75878702495208-5.75878702495209-5.75878702495210DFTB/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 0.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469682E+030.400621469679E+030.400621469680E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+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+030.393987889378E+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+030.393987889374E+030.393987889374E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+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-020.300193181240E-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-020.300193181224E-020.300193181224E-020.300193181240E-020.300193181240E-020.300193181240E-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 0.757996144598E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144599E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-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 7.1e-16 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782993-1.244734914782993Fist/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 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855524-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855519Fist/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 3.4e-14 5.9e+00 -1.2459294877174329 -1.2459294877174469 0 -1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717476-1.245929487717433-1.245929487717405-1.245929487717476-1.245929487717476-1.245929487717461-1.245929487717433-1.245929487717461-1.245929487717461Fist/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 -0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946Fist/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 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783029-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783033-1.023163702783028-1.023163702783028Fist/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 -1.084720514105129-1.084720514105129-1.084720514104731-1.084720514105015-1.084720514105015-1.084720514104788-1.084720514105129-1.084720514105129-1.084720514105129-1.084720514105129-1.084720514105300-1.084720514105243-1.084720514104788-1.084720514105015-1.084720514104731-1.084720514104617-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514105015-1.084720514104959-1.084720514104959Fist/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 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020551-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020535-0.445548301020569-0.445548301020569Fist/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 -0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 9.3e-16 1.0e+00 -15.287642442896628 -15.287642442896628 0 -15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896642-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 2.7e-16 1.0e+00 6.596674009793624 6.5966740097936256 0 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936266.596674009793626Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 6.5e-16 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006882.7330602499006882.7330602499006882.733060249900688Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 2.9e-15 1.0e+00 -15.287641646632421 -15.287641646632435 0 -15.287641646632421-15.287641646632423-15.287641646632403-15.287641646632403-15.287641646632421-15.287641646632435-15.287641646632435-15.287641646632448-15.287641646632466-15.287641646632460-15.287641646632455-15.287641646632455-15.287641646632435-15.287641646632403-15.287641646632403-15.287641646632391-15.287641646632435-15.287641646632435-15.287641646632435-15.287641646632428-15.287641646632403-15.287641646632435Fist/regtest-1-3/multipole_charge_check.inp
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
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611498001995 0 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
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 0.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034100.113890035603410Fist/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 0.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.0000000363Fist/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 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184840.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184860.045112873818486Fist/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 -2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106187-2.068221929106016-2.068221929106187-2.068221929106016-2.068221929105619-2.068221929106187-2.068221929106187-2.068221929106073-2.068221929106130-2.068221929106187-2.068221929106187Fist/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 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 7.8e-15 1.0e+00 -0.386351982869722 -0.386351982869722 0 -0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869725-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 1.7e-13 3.6e+00 -0.38754686934573401 -0.387546869345748 0 -0.387546869345762-0.387546869345762-0.387546869345726-0.387546869345762-0.387546869345762-0.387546869345734-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345748-0.387546869345769-0.387546869345734-0.387546869345762-0.387546869345726-0.387546869345684-0.387546869345762-0.387546869345762-0.387546869345741-0.387546869345719-0.387546869345741-0.387546869345741Fist/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
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.964925621204285 -0.96492562120428504 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
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 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 4.4e-13 2.3e+00 -1.0264752856214729 -1.026475285621586 0 -1.026475285621700-1.026475285621700-1.026475285621473-1.026475285621586-1.026475285621586-1.026475285621473-1.026475285621586-1.026475285621586-1.026475285621586-1.026475285621643-1.026475285621700-1.026475285621757-1.026475285621473-1.026475285621586-1.026475285621473-1.026475285621132-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621586-1.026475285621643-1.026475285621643Fist/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 -0.396436748361E-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-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-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 -0.396497432807E-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-03-0.396497432806E-03Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 2.5e-12 2.0e+00 -0.00039643668510199999 -0.00039643668510199999 0 -0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-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-03-0.396436685101E-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 -0.396436748361E-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-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-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
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 3.4e-11 5.9e+00 0.0064611945330999999 0.0064611945329400003 0 0.646119453294E-020.646119453294E-020.646119453308E-020.646119453294E-020.646119453294E-020.646119453316E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453300E-020.646119453294E-020.646119453308E-020.646119453296E-020.646119453289E-020.646119453293E-020.646119453294E-020.646119453295E-020.646119453295E-020.646119453295E-02Fist/regtest-10/nh3-meta-2.inp
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-020.256487807804E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 6.5e-12 1.5e+00 0.015294452581499999 0.015294452581399999 0 0.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631007999998 0 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628450100002 0 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719600003 0 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807608299998 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
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Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288828600004 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461754099999 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
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
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
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-04-0.215250233163E-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-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-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 2.1e-07 9.5e+02 -0.1961397953 -0.1961397973 0 -0.1961397802-0.1961397949-0.1961398023-0.1961397932-0.1961397869-0.1961397973-0.1961397945-0.1961398065-0.1961398279-0.1961398166-0.1961398385-0.1961398240-0.1961398140-0.1961397932-0.1961397851-0.1961397926-0.1961397980-0.1961398093-0.1961398095-0.1961398048-0.1961397854-0.1961397968Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.6e-05 5.1e+00 -0.19517552769999999 -0.1951725289 0 -0.1951755596-0.1951728583-0.1951724552-0.1951723214-0.1951755550-0.1951723791-0.1951723743-0.1951723810-0.1951755730-0.1951725004-0.1951727057-0.1951729543-0.1951725289-0.1951723214-0.1951755575-0.1951723595-0.1951755536-0.1951726045-0.1951724838-0.1951755722-0.1951755543-0.1951723800Fist/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-020.444220660597E-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-020.444220660599E-020.444220660599E-020.444220660597E-020.444220660597E-020.444220660597E-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 3.1e-09 1.3e+00 -1.68009364663 -1.6800936482 0 -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+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364973E+01-0.168009365195E+01-0.168009365195E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 4.4e-09 1.8e+00 -1.68087079556 -1.6808707952299999 0 -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+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079968E+01-0.168087080078E+01-0.168087080078E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+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 0.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-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-03-0.150416431077E-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-03-0.150416431077E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-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 -0.00014518997390299999 0 -0.145189973903E-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-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-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 1.1e-09 1.8e+00 -6.4367113013499999 -6.43671130284 0 -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+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130898E+01-0.643671130873E+01-0.643671130873E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+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 1.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 1.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771052Fist/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 1.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 1.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929874Fist/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 1.2e-11 1.7e+00 -0.170320310331E+00 -0.17032031033299999 0 -0.170320310331E+00-0.170320310331E+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+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+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 17.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351517.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462351817.20019987462352917.20019987462352917.20019987462352917.20019987462351517.20019987462352917.200199874623529Fist/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 1.0e-10 1.9e+00 -0.0075284445289499997 -0.0075284445289099996 0 -0.752844452916E-02-0.752844452895E-02-0.752844452888E-02-0.752844452893E-02-0.752844452917E-02-0.752844452891E-02-0.752844452873E-02-0.752844452894E-02-0.752844452919E-02-0.752844452930E-02-0.752844452896E-02-0.752844452892E-02-0.752844452904E-02-0.752844452893E-02-0.752844452880E-02-0.752844452889E-02-0.752844452860E-02-0.752844452883E-02-0.752844452862E-02-0.752844452840E-02-0.752844452866E-02-0.752844452813E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.0e-10 2.7e+00 -0.0087614863493099999 -0.0087614863502699994 0 -0.876148635029E-02-0.876148635077E-02-0.876148634878E-02-0.876148635094E-02-0.876148635076E-02-0.876148634838E-02-0.876148634860E-02-0.876148635027E-02-0.876148635008E-02-0.876148634883E-02-0.876148635106E-02-0.876148634966E-02-0.876148634765E-02-0.876148635094E-02-0.876148634899E-02-0.876148635026E-02-0.876148634981E-02-0.876148634991E-02-0.876148635143E-02-0.876148635037E-02-0.876148635060E-02-0.876148635078E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 3.1e-12 3.3e+00 -0.0098079474489199993 -0.0098079474489100003 0 -0.980794744890E-02-0.980794744889E-02-0.980794744892E-02-0.980794744890E-02-0.980794744888E-02-0.980794744891E-02-0.980794744893E-02-0.980794744892E-02-0.980794744891E-02-0.980794744889E-02-0.980794744889E-02-0.980794744892E-02-0.980794744891E-02-0.980794744890E-02-0.980794744892E-02-0.980794744889E-02-0.980794744892E-02-0.980794744889E-02-0.980794744888E-02-0.980794744891E-02-0.980794744891E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 2.4e-12 4.1e+00 -0.827793953456E-02 -0.0082779395345600002 0 -0.827793953455E-02-0.827793953455E-02-0.827793953458E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953456E-02-0.827793953458E-02-0.827793953457E-02-0.827793953457E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 2.1e-12 4.9e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933341E-02-0.975271933341E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933343E-02-0.975271933341E-02-0.975271933341E-02-0.975271933343E-02-0.975271933341E-02-0.975271933343E-02-0.975271933341E-02-0.975271933343E-02-0.975271933341E-02-0.975271933340E-02-0.975271933343E-02-0.975271933344E-02-0.975271933343E-02-0.975271933344E-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 -0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-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+00-0.589934803324E+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+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+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 1.9783000000000002e-06 0 0.00000197830.00000197830.00000197810.00000197800.00000197810.00000198180.00000198240.00000198310.00000198330.00000198260.00000198340.00000198270.00000198180.00000197800.00000197810.00000197990.00000197820.00000197780.00000197770.00000198250.00000197800.0000019773Fist/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 1.1e-15 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533377-0.917699614533377Fist/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 9.3e-10 1.1e+00 -7.7442661855899999 -7.74426618721 0 -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+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618698E+01-0.774426618540E+01-0.774426618540E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+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 -0.642809999464E+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+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999719E+01-0.642809999568E+01-0.642809999568E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.9e-06 1.0e+03 -0.3582893449 -0.3565450054 0 -0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565438606-0.3565462798-0.3565462798-0.3565467611-0.3565467611-0.3565467611-0.3565467611Fist/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 1.6e-12 1.8e+00 -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+00-0.612567635317E+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+00-0.612567549412E+00-0.612567549412E+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+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+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 Fist/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 Fist/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 Fist/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 Fist/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 Fist/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 Fist/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 0.103330417345E-020.104902138757E-020.104312613924E-020.103117811762E-020.103117811762E-020.104312613924E-020.104902138757E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.104348759338E-020.103117811762E-020.104312613924E-02 Fist/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-02 Fist/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-03 Fist/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 0.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-03 Fist/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 0.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-03 Fist/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 Fist/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 Fist/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+00 Fist/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-01 Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-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 Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-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 Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.0e+00 1.0e+04 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-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 Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.0e+00 1.0e+04 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-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 Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-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 Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-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 Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0e+00 7.0e+04 0.0124972876295 0.0124972876295 0 0.124972876295E-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 Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-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 Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 0.0e+00 4.0e+05 0.00171895688846 0.00171895688846 0 0.171895688846E-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 Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.0e+00 3.0e+04 0.017674386846599999 0.017674386847000002 0 0.176743868470E-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 Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0e+00 3.0e+05 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-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 Fist/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 Fist/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-01 Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 4.2e-16 7.0e+04 -25.423499443424980 -25.423499443424976 0 -25.423499443424976-25.423499443424976-25.423499443424969-25.423499443424973-25.423499443424973-25.423499443424976-25.423499443424983-25.423499443424976-25.423499443424973-25.423499443424966-25.423499443424969-25.423499443424976-25.423499443424976-25.423499443424973-25.423499443424976 Fist/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 Fist/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 Fist/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+00 Fist/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+00 Fist/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-03 Fist/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-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-02 Fist/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-01 Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 2.0e-10 3.4e+00 0.014663352649999999 0.0146633526492 0 0.146633526481E-010.146633526487E-010.146633526504E-010.146633526518E-010.146633526518E-010.146633526513E-010.146633526480E-010.146633526480E-010.146633526480E-010.146633526491E-010.146633526491E-010.146633526492E-010.146633526513E-010.146633526518E-010.146633526522E-01 Fist/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 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 Fist/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-02 Fist/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-02 Fist/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 Fist/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 Fist/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 Fist/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 Fist/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-01 Fist/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 4.2e-06 2.4e+02 1503.8296069999999 1503.828665 0 1503.8282451503.8326711503.8292931503.8239931503.8239381503.8269121503.8321471503.8254481503.8278971503.8223821503.8297691503.8293701503.8293861503.8239931503.8290351503.8306311503.8286651503.8282031503.8318331503.8262591503.8296871503.829938Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 7.0e-09 2.9e+00 1721.1518249999999 1721.1518289999999 0 1721.1518291721.1518191721.1518261721.1518381721.1518391721.1518321721.1518201721.1518341721.1518291721.1518411721.1518261721.1518271721.1518261721.1518381721.1518281721.1518231721.1518291721.1518291721.1518211721.1518341721.1518261721.151826Fist/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 3370.3298193370.3298193370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3298193370.3298190.1876113370.3298193370.3298193370.3298193370.3251463370.3298193370.329819Fist/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 7.1623157.1623157.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185347.1623157.16231527.6855507.1623157.1623157.1623151736.7185347.1623157.162315Fist/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 0.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+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-020.646562668092E-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-020.646562668072E-020.646562668072E-020.646562668092E-020.646562668092E-020.646562668092E-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-010.176743868470E-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-010.176743868467E-010.176743868467E-010.176743868470E-010.176743868470E-010.176743868470E-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
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Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.400382176035E+00 -0.40038217603499998 0 -0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00-0.400382176035E+00Fist/regtest-7-1/uo2_nvt_0.inp
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Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708325654905E+01 -7.0832565490499997 0 -0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01Fist/regtest-7-1/uo2_nvt_4.inp
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
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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
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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
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.47460175000001 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
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
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.497693908 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117674397581E+03 -117.67439758099999 0 -0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118527186788E+03 -118.52718678799999 0 -0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118486599707E+03 -118.486599707 0 -0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118528714746E+03 -118.52871474600001 0 -0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118525319398E+03 -118.52531939799999 0 -0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482304333E+03 -118.482304333 0 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118452233677E+03 -118.452233677 0 -0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456366184E+03 -118.456366184 0 -0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118475372005E+03 -118.475372005 0 -0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.422933585101291 -77.422933585101362 0 -77.422933585101276-77.422933585101333-77.422933585101333-77.422933585101319-77.422933585101319-77.422933585101362-77.422933585101390-77.422933585101404-77.422933585101376-77.422933585101376-77.422933585101376-77.422933585101404-77.422933585101376-77.422933585101319-77.422933585101291 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0e-14 2.6e-15 1.0e+00 -118.508379553618425 -118.50837955361817 0 -118.508379553618369-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618369-118.508379553618170-118.508379553618170-118.508379553618113-118.508379553618113-118.508379553617999-118.508379553618056-118.508379553617999-118.508379553618170-118.508379553618425-118.508379553618425 Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.506726020459837 -118.50672602046006 0 -118.506726020459837-118.506726020459837-118.506726020459837-118.506726020459837-118.506726020459780-118.506726020460462-118.506726020460292-118.506726020460064-118.506726020460064-118.506726020460178-118.506726020460121-118.506726020460064-118.506726020460349-118.506726020459837-118.506726020459837 Fist/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 1.7e-15 1.0e+00 -77.451036422535751 -77.451036422535879 0 -77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535907-77.451036422535879-77.451036422535907-77.451036422535950-77.451036422535907-77.451036422535935-77.451036422535893-77.451036422535751-77.451036422535751 Fist/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 7.3e-16 1.0e+00 -77.426818554410275 -77.426818554410289 0 -77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410232-77.426818554410232-77.426818554410247-77.426818554410289-77.426818554410247-77.426818554410289-77.426818554410247-77.426818554410289-77.426818554410289 Fist/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 7.3e-16 1.0e+00 -77.401271299843842 -77.40127129984387 0 -77.401271299843842-77.401271299843842-77.401271299843827-77.401271299843842-77.401271299843842-77.401271299843870-77.401271299843927-77.401271299843899-77.401271299843913-77.401271299843884-77.401271299843927-77.401271299843870-77.401271299843870-77.401271299843842-77.401271299843827 Fist/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 5.5e-16 1.0e+00 -77.384189078997920 -77.384189078997906 0 -77.384189078997920-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997949-77.384189078997892-77.384189078997878-77.384189078997892-77.384189078997863-77.384189078997863-77.384189078997863-77.384189078997906-77.384189078997892-77.384189078997949-77.384189078997920 Fist/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 -77.223324647988449-77.223324647988434-77.223324647984839-77.223324647988505-77.223324647988477-77.223324647984754-77.223324647988449-77.223324647988505-77.223324647988449-77.223324647988463-77.223324647988449-77.223324647988534-77.223324647986942-77.223324647988505-77.223324647985123 Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 1.8e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359 Fist/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 -77.461096482420388 0 -77.461096482422960-77.461096482422960-77.461096482423017-77.461096482423017-77.461096482422960-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420373-77.461096482420373-77.461096482420373-77.461096482420359-77.461096482423017-77.461096482423017 Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.2e-14 2.8e+00 -118.53015882785337 -118.53015882784538 0 -118.530158827853882-118.530158827853882-118.530158827853654-118.530158827853882-118.530158827853825-118.530158827844588-118.530158827844815-118.530158827845213-118.530158827845270-118.530158827844815-118.530158827845383-118.530158827845327-118.530158827844758-118.530158827853882-118.530158827853597 Fist/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 2.5e-14 3.9e+02 -118.530158827850585 -118.53015882785172 0 -118.530158827850812-118.530158827848709-118.530158827850187-118.530158827851722-118.530158827852176-118.530158827851977-118.530158827853398-118.530158827853398-118.530158827851977-118.530158827850556-118.530158827853398-118.530158827853967-118.530158827851466-118.530158827851722-118.530158827851608 Fist/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 4.1e-15 3.0e+00 -118.530158827854791 -118.53015882785499 0 -118.530158827854848-118.530158827855075-118.530158827854677-118.530158827854990-118.530158827854819-118.530158827855473-118.530158827855473-118.530158827855331-118.530158827854962-118.530158827854905-118.530158827855161-118.530158827854905-118.530158827855189-118.530158827854990-118.530158827854933 Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.461096432231159 -77.46109643223123 0 -77.461096432231159-77.461096432231159-77.461096432231173-77.461096432231159-77.461096432231145-77.461096432231230-77.461096432231244-77.461096432231258-77.461096432231301-77.461096432231315-77.461096432231273-77.461096432231329-77.461096432231230-77.461096432231159-77.461096432231173 Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 2.8e-15 1.0e+04 -77.448416774070523 -77.448416774070552 0 -77.448416774070495-77.448416774070481-77.448416774070552-77.448416774070552-77.448416774070509-77.448416774070438-77.448416774070751-77.448416774070765-77.448416774070751-77.448416774070509-77.448416774070722-77.448416774070751-77.448416774070452-77.448416774070552-77.448416774070552 Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 2.5e-14 4.0e+00 -77.448416774069074 -77.448416774068065 0 -77.448416774069045-77.448416774067894-77.448416774068065-77.448416774068065-77.448416774067255-77.448416774067397-77.448416774068889-77.448416774067965-77.448416774068903-77.448416774069997-77.448416774069344-77.448416774066942-77.448416774067383-77.448416774068065-77.448416774068065 Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 3.3e-15 1.0e+00 -77.448416774070864 -77.448416774070822 0 -77.448416774070623-77.448416774070594-77.448416774070651-77.448416774070637-77.448416774070566-77.448416774070964-77.448416774070949-77.448416774070822-77.448416774070822-77.448416774070864-77.448416774070921-77.448416774070935-77.448416774070907-77.448416774070637-77.448416774070623 Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.447361627232752 -77.447361627232709 0 -77.447361627232738-77.447361627232738-77.447361627232752-77.447361627232766-77.447361627232766-77.447361627232681-77.447361627232681-77.447361627232652-77.447361627232624-77.447361627232667-77.447361627232695-77.447361627232681-77.447361627232709-77.447361627232766-77.447361627232738 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.468476040377197 -118.46847604037723 0 -118.468476040377197-118.468476040377197-118.468476040377141-118.468476040377311-118.468476040377311-118.468476040377226-118.468476040377283-118.468476040377340-118.468476040377226-118.468476040377226-118.468476040377226-118.468476040377169-118.468476040377340-118.468476040377311-118.468476040377197 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.400614122543701 -77.400614122543757 0 -77.400614122543757-77.400614122543757-77.400614122543729-77.400614122543701-77.400614122543729-77.400614122543786-77.400614122543757-77.400614122543800-77.400614122543729-77.400614122543786-77.400614122543786-77.400614122543800-77.400614122543786-77.400614122543701-77.400614122543772 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455289 0 -77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455303-77.451043466455303-77.451043466455232-77.451043466455218-77.451043466455289-77.451043466455275-77.451043466455246-77.451043466455289-77.451043466455260-77.451043466455232-77.451043466455303-77.451043466455303 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 2.6e-15 1.0e+00 -118.461799043114780 -118.46179904311504 0 -118.461799043114780-118.461799043114723-118.461799043114780-118.461799043114837-118.461799043114780-118.461799043115150-118.461799043115207-118.461799043115150-118.461799043115036-118.461799043115093-118.461799043115093-118.461799043115093-118.461799043115150-118.461799043114837-118.461799043114780 Fist/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 -77.400354384089724 0 -77.400354384089582-77.400354384089582-77.400354384089653-77.400354384089610-77.400354384089553-77.400354384089724-77.400354384089738-77.400354384089809-77.400354384089781-77.400354384089766-77.400354384089795-77.400354384089766-77.400354384089724-77.400354384089610-77.400354384089610 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 5.5e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549280-77.451036391549266-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549252 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.463066793266336 -118.46306679326639 0 -118.463066793266336-118.463066793266336-118.463066793266336-118.463066793266393-118.463066793266393-118.463066793266449-118.463066793266449-118.463066793266506-118.463066793266449-118.463066793266449-118.463066793266506-118.463066793266393-118.463066793266449-118.463066793266393-118.463066793266336 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.402157165972909 -77.402157165972937 0 -77.402157165972881-77.402157165972881-77.402157165972923-77.402157165972909-77.402157165972881-77.402157165972994-77.402157165972952-77.402157165972966-77.402157165972937-77.402157165972937-77.402157165972937-77.402157165972980-77.402157165972994-77.402157165972909-77.402157165972895 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 5.5e-16 1.0e+00 -77.451036391549238 -77.451036391549238 0 -77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549223-77.451036391549266-77.451036391549266-77.451036391549280-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549252 Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 2.9e-15 1.0e+00 -118.463067373915493 -118.46306737391527 0 -118.463067373915607-118.463067373915607-118.463067373915493-118.463067373915521-118.463067373915578-118.463067373915095-118.463067373915095-118.463067373915152-118.463067373915209-118.463067373915266-118.463067373915209-118.463067373915095-118.463067373915095-118.463067373915521-118.463067373915493 Fist/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 -77.402162598499288 0 -77.402162598499345-77.402162598499331-77.402162598499316-77.402162598499345-77.402162598499345-77.402162598499274-77.402162598499288-77.402162598499288-77.402162598499203-77.402162598499231-77.402162598499231-77.402162598499231-77.402162598499274-77.402162598499345-77.402162598499316 Fist/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 -118.471207246616927-118.471207246616984-118.471207246617041-118.471207246617098-118.471207246616984-118.471207246617155-118.471207246617155-118.471207246616927-118.471207246617098-118.471207246617098-118.471207246617041-118.471207246617041-118.471207246617155-118.471207246617098-118.471207246616984 Fist/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 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 Fist/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 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 Fist/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 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 Fist/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 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.2e-14 7.7e+00 -619.588154772236749 -619.58815477223266 0 -619.588154772237999-619.588154772236976-619.588154772235043-619.588154772235839-619.588154772236635-619.588154772226289-619.588154772229018-619.588154772232656-619.588154772230837-619.588154772228563-619.588154772231519-619.588154772229132-619.588154772225380-619.588154772235839-619.588154772235043 Fist/regtest-7-2/UO2-4x4x4-fixd.inp
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Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.379440574247923 -77.379440574248093 0 -77.379440574247937-77.379440574247923-77.379440574247951-77.379440574247923-77.379440574247909-77.379440574248093-77.379440574248122-77.379440574248122-77.379440574248136-77.379440574248108-77.379440574248122-77.379440574248108-77.379440574248093-77.379440574247923-77.379440574247951 Fist/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 -77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540030-77.372160495539944-77.372160495540044-77.372160495540044-77.372160495540001-77.372160495540044-77.372160495540001-77.372160495540015-77.372160495540058-77.372160495540044 Fist/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
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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
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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 0.326955141887E-030.326955141887E-030.326955141886E-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-030.326955141887E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-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
Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.594494370364E+00 -0.59449437036399999 0 -0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00-0.594494370364E+00Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441280362084E+00 -0.44128036208400001 0 -0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00-0.441280362084E+00Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp
Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.403115665698E+00 -0.403115665698 0 -0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00-0.403115665698E+00Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp
Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608903932690E+00 -0.60890393268999998 0 -0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00-0.608903932690E+00Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000755845915150 -0.00075584591515000005 0 -0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150-0.000755845915150Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2__SR.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
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001889472912769 0.001889472912769 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.0e+00 9.0e+02 0.000223097362743 0.00022309736274300001 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362743Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
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
Fist/regtest-field/efield_md.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-field/efield_md.inp
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
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.195304427242750 -0.19530442724274999 0 -0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750Fist/regtest-gauss/gc_.gcd.inp
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 6.4e-15 1.0e+00 -35.644084174653557 -35.644084174653571 0 -35.644084174653550-35.644084174653528-35.644084174653571-35.644084174653571-35.644084174653642-35.644084174653713-35.644084174653756-35.644084174653798-35.644084174653770-35.644084174653713-35.644084174653727-35.644084174653713-35.644084174653713-35.644084174653571-35.644084174653486-35.644084174653472-35.644084174653571-35.644084174653500-35.644084174653528-35.644084174653699-35.644084174653550-35.644084174653514Fist/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 -35.64408415207356 0 -35.644084151931892-35.644084152111660-35.644084151345801-35.644084166010877-35.644084152073560-35.644084166356031-35.644084151980216-35.644084152083266-35.644084165688660-35.644084165711639-35.644084151679046-35.644084151566418-35.644084151043160-35.644084166010877-35.644084152101549-35.644084151946771-35.644084152015502-35.644084152018941-35.644084165838052-35.644084164503099-35.644084151887036-35.644084152107837Fist/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 4.2e-14 2.4e+02 -35.644084203937524 -35.644084203938633 0 -35.644084203938732-35.644084203938164-35.644084203937716-35.644084203939677-35.644084203939236-35.644084203937119-35.644084203939073-35.644084203938007-35.644084203937688-35.644084203939030-35.644084203937389-35.644084203937275-35.644084203938057-35.644084203939677-35.644084203939450-35.644084203938824-35.644084203939151-35.644084203938114-35.644084203939059-35.644084203938633-35.644084203938114-35.644084203938689Fist/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 6.6e-10 3.0e+00 -35.644084203808582 -35.644084204209101 0 -35.644084205363050-35.644084204209101-35.644084203717632-35.644084204954716-35.644084195387968-35.644084204972302-35.644084203169022-35.644084203201508-35.644084205094401-35.644084204420800-35.644084194406418-35.644084204466459-35.644084196457996-35.644084204954716-35.644084195453026-35.644084202247392-35.644084192164769-35.644084204937265-35.644084204932540-35.644084193680357-35.644084180654900-35.644084204870907Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 8.0e-13 1.3e+02 -1210.562919201514887 -1210.562919201793 0 -1210.562919201977820-1210.562919201211344-1210.562919201307068-1210.562919201792965-1210.562919201368231-1210.562919201553541-1210.562919202425292-1210.562919201284785-1210.562919202712237-1210.562919202472358-1210.562919201528075-1210.562919202585590-1210.562919202520334-1210.562919201792965-1210.562919202424155-1210.562919201314570-1210.562919201054456-1210.562919202759758-1210.562919202210651-1210.562919201687464-1210.562919201467366-1210.562919202395506Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 3.4e-13 2.9e+02 -1210.460826328278017 -1210.460826328529 0 -1210.460826328450366-1210.460826328534722-1210.460826328303938-1210.460826328944449-1210.460826328765734-1210.460826328303710-1210.460826328280518-1210.460826328529038-1210.460826328622943-1210.460826328683879-1210.460826328562234-1210.460826328751182-1210.460826328279609-1210.460826328944449-1210.460826328279154-1210.460826328942400-1210.460826328172516-1210.460826328348730-1210.460826328801204-1210.460826328170697-1210.460826328709800-1210.460826328271196Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 1.8e-13 5.6e+02 -1210.524637046745283 -1210.5246370467457 0 -1210.524637046952193-1210.524637046952193-1210.524637046745738-1210.524637046745738-1210.524637046945600-1210.524637046745283-1210.524637046745283-1210.524637046962880-1210.524637046874659-1210.524637046926500-1210.524637046877842-1210.524637046915132-1210.524637046746193-1210.524637046745738-1210.524637046745738-1210.524637046745740-1210.524637046736188-1210.524637046700718-1210.524637046735052-1210.524637046735279-1210.524637046745511-1210.524637046756197Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 3.2e-15 1.0e+00 -35.644084205321462 -35.644084205321562 0 -35.644084205321562-35.644084205321548-35.644084205321604-35.644084205321661-35.644084205321661-35.644084205321477-35.644084205321533-35.644084205321477-35.644084205321505-35.644084205321519-35.644084205321512-35.644084205321604-35.644084205321477-35.644084205321661-35.644084205321590-35.644084205321512-35.644084205321555-35.644084205321633-35.644084205321633-35.644084205321448-35.644084205321647-35.644084205321633Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 5.6e-15 1.0e+00 -35.644084205340675 -35.644084205340718 0 -35.644084205340668-35.644084205340732-35.644084205340704-35.644084205340761-35.644084205340818-35.644084205340782-35.644084205340832-35.644084205340810-35.644084205340917-35.644084205340718-35.644084205340725-35.644084205340697-35.644084205340661-35.644084205340761-35.644084205340718-35.644084205340604-35.644084205340718-35.644084205340704-35.644084205340690-35.644084205340846-35.644084205340690-35.644084205340718Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 7.4e-15 2.0e+00 -35.644084195146633 -35.644084195146704 0 -35.644084195146689-35.644084195146753-35.644084195146640-35.644084195146796-35.644084195146704-35.644084195146732-35.644084195146746-35.644084195146689-35.644084195146441-35.644084195146483-35.644084195146718-35.644084195146704-35.644084195146711-35.644084195146796-35.644084195146732-35.644084195146625-35.644084195146689-35.644084195146689-35.644084195146661-35.644084195146839-35.644084195146711-35.644084195146696Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 5.1e-12 2.0e+00 -35.644084204213243 -35.644084204254483 0 -35.644084204265248-35.644084204261929-35.644084204254483-35.644084204173893-35.644084204074034-35.644084204244017-35.644084204242098-35.644084204194989-35.644084204263571-35.644084204257510-35.644084204263649-35.644084204256025-35.644084204216469-35.644084204173893-35.644084204264360-35.644084204264729-35.644084204249864-35.644084204264665-35.644084204122414-35.644084204214437-35.644084204259883-35.644084204181276Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 9.3e-10 4.3e+00 -35.644084195558335 -35.644084187317162 0 -35.644084172847414-35.644084195505407-35.644084203654643-35.644084155640492-35.644084181997464-35.644084186094801-35.644084154027937-35.644084172896129-35.644084198211381-35.644084185797368-35.644084197839305-35.644084189587410-35.644084177575358-35.644084155640492-35.644084192103506-35.644084187317162-35.644084205000141-35.644084197885064-35.644084197123327-35.644084204845939-35.644084196008635-35.644084185283560Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 5.1e-11 1.9e+00 -129.12247913626771 -129.12247913539971 0 -129.122479135399715-129.122479132681065-129.122479135135876-129.122479134646625-129.122479134518983-129.122479142045734-129.122479136372249-129.122479138623049-129.122479140386133-129.122479140532846-129.122479136530188-129.122479140605520-129.122479141063707-129.122479134646625-129.122479135437231-129.122479129729868-129.122479132550666-129.122479134189120-129.122479133685516-129.122479137047151-129.122479135275512-129.122479134729303Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 1.4e-10 2.9e+01 -129.05206532770148 -129.05206533183431 0 -129.052065333295701-129.052065321915592-129.052065320816524-129.052065338849729-129.052065337470481-129.052065338038403-129.052065340359690-129.052065329199706-129.052065331834314-129.052065335608972-129.052065322814684-129.052065320033364-129.052065329129732-129.052065338849729-129.052065314304684-129.052065325518640-129.052065332663972-129.052065334368820-129.052065338206972-129.052065329020564-129.052065327288972-129.052065335677213Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 7.7e-10 3.9e+00 -129.28637033131494 -129.28637032319568 0 -129.286370323195683-129.286370329902667-129.286370323030326-129.286370346527576-129.286370338185435-129.286370341903023-129.286370335086815-129.286370346712800-129.286370309015751-129.286370283682288-129.286370263644898-129.286370323186560-129.286370274863316-129.286370346527576-129.286370326984667-129.286370296700085-129.286370335960441-129.286370287617075-129.286370300722865-129.286370309990588-129.286370339932660-129.286370223735560Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 1.3e-12 2.4e+03 -129.23692670296523 -129.23692670283259 0 -129.236926702877724-129.236926702906260-129.236926702923540-129.236926702947983-129.236926702887047-129.236926702821165-129.236926702885569-129.236926702750253-129.236926702744000-129.236926702732802-129.236926702788026-129.236926702810990-129.236926702783052-129.236926702947983-129.236926702994282-129.236926702832591-129.236926702926922-129.236926702924421-129.236926702818550-129.236926702812724-129.236926702802805-129.236926702826054Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 9.4e-10 4.3e+00 -129.28637032411459 -129.28637032523935 0 -129.286370321085997-129.286370289374673-129.286370332914828-129.286370326396309-129.286370315872631-129.286370348047996-129.286370333831229-129.286370348319792-129.286370307734558-129.286370318726455-129.286370340691775-129.286370344666864-129.286370329830589-129.286370326396309-129.286370333086950-129.286370355114514-129.286370281066922-129.286370325239346-129.286370283243883-129.286370295642399-129.286370322766061-129.286370203754785Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 7.6e-12 1.3e+00 -129.28636945323004 -129.28636945353392 0 -129.286369453533922-129.286369453662758-129.286369453590851-129.286369453606625-129.286369453781731-129.286369452990982-129.286369453436890-129.286369452777052-129.286369452625820-129.286369452711142-129.286369452554851-129.286369452802262-129.286369452896793-129.286369453606625-129.286369453637832-129.286369453329030-129.286369453645307-129.286369453749501-129.286369453726024-129.286369452684966-129.286369453583319-129.286369453610575Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 6.1e-14 1.6e+00 -129.03437105082563 -129.03437105082742 0 -129.034371050830629-129.034371050827247-129.034371050829350-129.034371050829407-129.034371050827673-129.034371050819942-129.034371050820766-129.034371050820909-129.034371050824348-129.034371050825399-129.034371050824916-129.034371050827417-129.034371050820880-129.034371050829407-129.034371050829776-129.034371050824831-129.034371050829549-129.034371050828781-129.034371050828526-129.034371050819544-129.034371050829122-129.034371050830458Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 1.1e-09 1.7e+00 -129.2369243617301 -129.23692435794064 0 -129.236924330560328-129.236924357940637-129.236924324824713-129.236924335320424-129.236924321918707-129.236924492203059-129.236924445798820-129.236924423760200-129.236924455988174-129.236924446460591-129.236924471844560-129.236924447786805-129.236924491121755-129.236924335320424-129.236924353631792-129.236924349681402-129.236924358247222-129.236924351177549-129.236924315612839-129.236924506397145-129.236924347369808-129.236924321820112Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 1.2e-09 1.7e+00 -129.2369243617301 -129.23692435559704 0 -129.236924355597040-129.236924358333965-129.236924324824713-129.236924335320424-129.236924342965523-129.236924492203059-129.236924445798820-129.236924445521140-129.236924459244960-129.236924480121331-129.236924463238608-129.236924482962110-129.236924491121755-129.236924335320424-129.236924353631792-129.236924349681402-129.236924318996671-129.236924315706318-129.236924330674356-129.236924506711631-129.236924347369808-129.236924328087866Fist/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 -129.22195127037045 0 -129.221951264177704-129.221951268424959-129.221950279007785-129.221951264416134-129.221951287350862-129.221951282714258-129.221951280593771-129.221951287670976-129.221951274647324-129.221951286111363-129.221951292681013-129.221951265589212-129.221951270370454-129.221951264416134-129.221951272178728-129.221950279378063-129.221951282564021-129.221951287653781-129.221950279023417-129.221951290845482-129.221950279003323-129.221951266463179Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 3.8e-14 2.6e+00 -129.12318608682179 -129.12318608682267 0 -129.123186086819089-129.123186086821136-129.123186086817924-129.123186086819970-129.123186086821931-129.123186086822869-129.123186086827559-129.123186086825399-129.123186086826280-129.123186086825200-129.123186086823409-129.123186086826962-129.123186086827445-129.123186086819970-129.123186086819089-129.123186086819487-129.123186086822699-129.123186086821988-129.123186086824774-129.123186086826649-129.123186086819004-129.123186086822670Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 3.0e-10 6.7e+00 -129.28637032103501 -129.28637032983059 0 -129.286370321162536-129.286370319958934-129.286370332914828-129.286370326396309-129.286370334777018-129.286370348047996-129.286370333831229-129.286370338688101-129.286370318200056-129.286370336786433-129.286370345687601-129.286370302256415-129.286370329830589-129.286370326396309-129.286370333086950-129.286370355114514-129.286370309417720-129.286370291285010-129.286370304945933-129.286370332721646-129.286370322766061-129.286370367967066Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.5e-15 1.0e+00 -34.187394923767854 -34.187394923767883 0 -34.187394923767854-34.187394923767862-34.187394923767862-34.187394923767854-34.187394923767862-34.187394923767918-34.187394923767904-34.187394923767911-34.187394923767904-34.187394923767904-34.187394923767911-34.187394923767904-34.187394923767904-34.187394923767854-34.187394923767854-34.187394923767897-34.187394923767854-34.187394923767883-34.187394923767869-34.187394923767933-34.187394923767862-34.187394923767869Fist/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 9.7e-09 2.1e+00 -34.187395701823966 -34.187395704985633 0 -34.187395694669107-34.187395375026590-34.187395836787317-34.187395730204088-34.187395702344546-34.187395704985633-34.187395798653661-34.187395731251470-34.187395516854970-34.187395701691955-34.187395711742454-34.187395748628859-34.187395713061328-34.187395730204088-34.187395856883008-34.187395693745508-34.187395701683933-34.187395701675435-34.187395766625251-34.187395766662476-34.187395701672315-34.187395701677289Fist/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 7.3e-13 2.7e+00 -34.187395859433593 -34.187395859436528 0 -34.187395859461517-34.187395859429557-34.187395859430424-34.187395859440826-34.187395859455847-34.187395859426367-34.187395859431263-34.187395859429401-34.187395859432186-34.187395859439512-34.187395859436528-34.187395859433103-34.187395859426566-34.187395859440826-34.187395859430424-34.187395859438176-34.187395859442844-34.187395859440379-34.187395859450099-34.187395859443875-34.187395859458341-34.187395859425230Fist/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 5.1e-10 3.9e+00 -34.187395863249009 -34.187395862611368 0 -34.187395862108680-34.187395864318233-34.187395845080722-34.187395865535372-34.187395863217183-34.187395864645211-34.187395861497237-34.187395862385138-34.187395857991923-34.187395846458067-34.187395862611368-34.187395863609900-34.187395864362209-34.187395865535372-34.187395862264502-34.187395864028716-34.187395865864495-34.187395861773950-34.187395861570835-34.187395863688302-34.187395856889189-34.187395865650686Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.187395867233498 -34.187395867233505 0 -34.187395867233533-34.187395867233519-34.187395867233505-34.187395867233512-34.187395867233505-34.187395867233448-34.187395867233448-34.187395867233434-34.187395867233427-34.187395867233434-34.187395867233441-34.187395867233441-34.187395867233434-34.187395867233512-34.187395867233498-34.187395867233448-34.187395867233512-34.187395867233512-34.187395867233512-34.187395867233462-34.187395867233505-34.187395867233512Fist/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 -34.187395869049027-34.187395869049006-34.187395869049034-34.187395869049041-34.187395869049041-34.187395869048999-34.187395869048999-34.187395869048999-34.187395869048999-34.187395869049020-34.187395869048977-34.187395869048977-34.187395869049013-34.187395869049041-34.187395869049027-34.187395869048942-34.187395869049027-34.187395869049027-34.187395869049027-34.187395869048991-34.187395869049048-34.187395869049048Fist/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 -34.187395868578747-34.187395869391295-34.187395868578747-34.187395869391281-34.187395869392020-34.187395869391871-34.187395868578804-34.187395868578911-34.187395869387863-34.187395868578733-34.187395868573610-34.187395869393598-34.187395868578889-34.187395869391281-34.187395868578776-34.187395868578712-34.187395868578818-34.187395869390407-34.187395869391125-34.187395868578861-34.187395869392120-34.187395869389960Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.18739586621215 -34.187395866212157 0 -34.187395866212157-34.187395866212206-34.187395866212142-34.187395866212164-34.187395866212178-34.187395866212150-34.187395866212164-34.187395866212078-34.187395866212142-34.187395866212192-34.187395866212178-34.187395866212235-34.187395866212199-34.187395866212164-34.187395866212135-34.187395866212164-34.187395866212121-34.187395866212121-34.187395866212150-34.187395866212121-34.187395866212178-34.187395866212142Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.6e-09 2.6e+00 -34.187395819688689 -34.187395816041466 0 -34.187395815739571-34.187395816571886-34.187395786326405-34.187395816041466-34.187395820895894-34.187395826948716-34.187395808148381-34.187395825241111-34.187395806919056-34.187395780857713-34.187395813710701-34.187395827485531-34.187395833760796-34.187395816041466-34.187395842449703-34.187395836826013-34.187395818207762-34.187395811910093-34.187395762493480-34.187395824306364-34.187395803680822-34.187395788775135Fist/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 -34.165775691654957-34.165775691654957-34.165775691654950-34.165775691654950-34.165775691654957-34.165775691655014-34.165775691655021-34.165775691655028-34.165775691655000-34.165775691655007-34.165775691655035-34.165775691655021-34.165775691655021-34.165775691654950-34.165775691654950-34.165775691654943-34.165775691654936-34.165775691654936-34.165775691654943-34.165775691655007-34.165775691654957-34.165775691654950Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 5.2e-15 2.0e+00 -34.165775860241943 -34.165775860241993 0 -34.165775860242007-34.165775860241936-34.165775860241929-34.165775860242022-34.165775860242015-34.165775860242171-34.165775860241986-34.165775860242121-34.165775860242043-34.165775860241915-34.165775860242100-34.165775860242057-34.165775860241979-34.165775860242022-34.165775860241929-34.165775860241965-34.165775860241887-34.165775860241993-34.165775860241929-34.165775860241880-34.165775860241894-34.165775860242000Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-14 8.8e-12 1.1e-03 -34.165775838192260 -34.165775838192275 1 -34.165775838192268-34.165775838192239-34.165775838192239-34.165775838192303-34.165775838192225-34.165775838192324-34.165775838192275-34.165775838192303-34.165775838192239-34.165775838192296-34.165775838192332-34.165775838192303-34.165775838192317-34.165775838192303-34.165775838192239-34.165775838492536-34.165775838192268-34.165775838192282-34.165775838192239-34.165775838192218-34.165775838192239-34.165775838192253Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 2.5e-15 1.0e+00 -34.165775835825670 -34.165775835825684 0 -34.165775835825670-34.165775835825677-34.165775835825720-34.165775835825698-34.165775835825684-34.165775835825677-34.165775835825769-34.165775835825677-34.165775835825691-34.165775835825677-34.165775835825684-34.165775835825691-34.165775835825684-34.165775835825698-34.165775835825720-34.165775835825684-34.165775835825663-34.165775835825620-34.165775835825684-34.165775835825684-34.165775835825649-34.165775835825677Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.165775670048319 -34.165775670048319 0 -34.165775670048333-34.165775670048276-34.165775670048284-34.165775670048284-34.165775670048340-34.165775670048326-34.165775670048284-34.165775670048376-34.165775670048319-34.165775670048369-34.165775670048319-34.165775670048241-34.165775670048305-34.165775670048284-34.165775670048312-34.165775670048333-34.165775670048312-34.165775670048333-34.165775670048340-34.165775670048333-34.165775670048333-34.165775670048298Fist/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 -35.282422070543696 0 -35.282422070543724-35.282422070543710-35.282422070543696-35.282422070543717-35.282422070543724-35.282422070543667-35.282422070543667-35.282422070543696-35.282422070543710-35.282422070543696-35.282422070543674-35.282422070543653-35.282422070543653-35.282422070543717-35.282422070543696-35.282422070543731-35.282422070543717-35.282422070543710-35.282422070543696-35.282422070543625-35.282422070543703-35.282422070543696Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 4.0e-15 2.0e+00 -35.282422123859703 -35.282422123859675 0 -35.282422123859703-35.282422123859725-35.282422123859682-35.282422123859618-35.282422123859675-35.282422123859718-35.282422123859746-35.282422123859703-35.282422123859646-35.282422123859533-35.282422123859611-35.282422123859682-35.282422123859597-35.282422123859618-35.282422123859639-35.282422123859732-35.282422123859639-35.282422123859590-35.282422123859689-35.282422123859767-35.282422123859654-35.282422123859661Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-14 1.6e-14 6.1e-01 -35.2824221258401 -35.2824221258401 1 -35.282422125840128-35.282422125840100-35.282422125840142-35.282422125840121-35.282422125840149-35.282422125840000-35.282422125839972-35.282422125839972-35.282422125839979-35.282422125840014-35.282422125840000-35.282422125840043-35.282422125839958-35.282422125840121-35.282422125840121-35.282422125840675-35.282422125840100-35.282422125840114-35.282422125840100-35.282422125839986-35.282422125840128-35.282422125840114Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 3.4e-15 1.0e+00 -35.282422125930793 -35.282422125930758 0 -35.282422125930736-35.282422125930694-35.282422125930708-35.282422125930758-35.282422125930729-35.282422125930864-35.282422125930822-35.282422125930871-35.282422125930857-35.282422125930815-35.282422125930808-35.282422125930843-35.282422125930871-35.282422125930758-35.282422125930722-35.282422125930772-35.282422125930701-35.282422125930701-35.282422125930729-35.282422125930879-35.282422125930715-35.282422125930694Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.2e-15 1.0e+00 -35.282422125160856 -35.282422125160906 0 -35.282422125160906-35.282422125160899-35.282422125160878-35.282422125160942-35.282422125160934-35.282422125160906-35.282422125160899-35.282422125160892-35.282422125160949-35.282422125160892-35.282422125160906-35.282422125160920-35.282422125160934-35.282422125160942-35.282422125160913-35.282422125160913-35.282422125160878-35.282422125160892-35.282422125160906-35.282422125160885-35.282422125160885-35.282422125160878Fist/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 -136.6631048672663 0 -136.663104867266782-136.663104867266270-136.663104867266753-136.663104867266441-136.663104867266497-136.663104867266156-136.663104867265673-136.663104867267037-136.663104867266554-136.663104867266867-136.663104867266128-136.663104867266298-136.663104867265815-136.663104867266441-136.663104867266355-136.663103600768295-136.663104867266071-136.663104867266156-136.663104867265986-136.663104867266213-136.663104867266810-136.663104867266298Fist/regtest-opt/mc_cs_geo_opt_lbfgs.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+01-0.264972264737E+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+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+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 -0.710872118265617-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265617-0.710872118265617Fist/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 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272459-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272460-0.252779471272457-0.252779471272457Fist/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 1.9e+00 -160.30385418395463 -160.3038541839548 0 -160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183949824-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949824-160.303854183954797-160.303854183954797-160.303854183954883-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183949881-160.303854183954797-160.303854183954797Fist/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 -160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861290-160.303854183864075-160.303854183864075-160.303854183863308-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861347-160.303854183864075-160.303854183864075Fist/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 1232949.8719032939989121232949.871903293998912 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 20978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.261906 20978908949.261920978908949.261920978908949.261920978908949.261920978908949.261920978908949.2619LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.238159 21229174127.238221229174127.238221229174127.238221229174127.238221229174127.238221229174127.2382LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.2e-15 1.0e+00 21561533688.640675 21561533688.640675 0 21561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067121561533688.64067121561533688.640671 21561533688.640721561533688.640721561533688.640721561533688.640721561533688.640721561533688.6407LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 2.0e-15 1.0e+00 21304439095.77774 21304439095.77774 0 21304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740 21304439095.777721304439095.777721304439095.777721304439095.777721304439095.777721304439095.7777LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 1.8e-15 1.0e+00 21455488291.450737 21455488291.450737 0 21455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737 21455488291.450721455488291.450721455488291.450721455488291.450721455488291.450721455488291.4507LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 6.5e-15 1.0e+00 1910924.8949438382 1910924.8949438382 0 1910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494383821910924.8949438382 1910924.894943841910924.894943841910924.894943841910924.894943831910924.894943841910924.89494384LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335 272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413272584373.292413LIBTEST/dbcsr_types_02.inp
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NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084228912888 0 49.2731937038339149.2731937038339149.3240842289144949.3240842289141349.3240842289125549.3240842289144949.3240842289141349.3240842289125549.3240842289156049.3240842289156049.3240842289156049.3240842289156049.3240842289144749.3240842289141349.2731937038314449.3240842289118849.3240842289128949.2731937038331949.3240842289128049.2731937038329949.3240842289145349.27319370383299NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 2.5e-12 2.8e+00 0.38518828458623 0.38518828458658999 0 0.385188284586600.385188284586600.385188284586590.385188284586580.385188284587060.385188284586590.385188284586580.385188284587060.385188284586580.385188284586580.385188284586590.385188284586580.385188284586590.385188284586580.385188284586590.385188284586580.385188284587560.385188284586580.385188284587070.385188284586580.385188284586570.38518828458660NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 1.8e-12 4.6e+00 -1.9198933736066299 -1.9198933736066199 0 -1.91989337360567-1.91989337360567-1.91989337360981-1.91989337360652-1.91989337360663-1.91989337360981-1.91989337360652-1.91989337360662-1.91989337360325-1.91989337360325-1.91989337360325-1.91989337360325-1.91989337360981-1.91989337360652-1.91989337360661-1.91989337360669-1.91989337360664-1.91989337360662-1.91989337360663-1.91989337360663-1.91989337360568-1.91989337360662NEB/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 -2.6272600252110601 0 -2.62726002521105-2.62726002521101-2.62726002520179-2.62726002521108-2.62726002521100-2.62726002520179-2.62726002521108-2.62726002521103-2.62726002522040-2.62726002522034-2.62726002522036-2.62726002522035-2.62726002520190-2.62726002521108-2.62726002521110-2.62726002521104-2.62726002521107-2.62726002521104-2.62726002521106-2.62726002521105-2.62726002521109-2.62726002521105NEB/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 -1.27851383604487-1.27851383604487-1.27851383604437-1.27851383604438-1.27851383607203-1.27851383604437-1.27851383604438-1.27851383607203-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604388-1.27851383604368-1.27851383607204-1.27851383604438-1.27851383607154-1.27851383604437-1.27851383604368-1.27851383604437NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 2.5e-09 4.0e+00 -1.0649077579087201 -1.0649077579086701 0 -1.06490775790858-1.06490775790861-1.06490775790879-1.06490775790871-1.06490775790860-1.06490775790879-1.06490775790871-1.06490775790854-1.06490775790863-1.06490775790863-1.06490775790863-1.06490775790867-1.06490775790871-1.06490775790871-1.06490775790877-1.06490775790867-1.06490775819517-1.06490775790874-1.06490775762235-1.06490775527391-1.06490775819528-1.06490775527388NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.1e-10 4.6e+00 -0.92697352461672 -0.92697352460279003 0 -0.92697352460282-0.92697352460283-0.92697352460279-0.92697352460276-0.92697352460279-0.92697352460279-0.92697352460276-0.92697352460280-0.92697352460277-0.92697352460278-0.92697352460277-0.92697352460277-0.92697352460281-0.92697352460276-0.92697352460279-0.92697352460278-0.92697352461674-0.92697352460275-0.92697352458877-0.92697352470433-0.92697352461672-0.92697352470432NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 4.0e-13 2.5e+01 1.7582064129930699 1.7582064129935699 0 1.758206412993561.758206412993561.758206412993691.758206412993551.758206412993281.758206412993691.758206412993551.758206412993281.758206412994281.758206412994281.758206412994281.758206412994281.758206412993691.758206412993551.758206412993571.758206412993541.758206412993571.758206412992981.758206412992941.758206412994131.758206412993131.75820641299413NEB/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 0.385188284586590.385188284586590.385188284586580.385188284586580.385188284587060.385188284586580.385188284586580.385188284587060.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586590.385188284586570.385188284587560.385188284586580.385188284587070.385188284586580.385188284586580.38518828458658NEB/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 -0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664269-0.25218198664306-0.25218198664306-0.25218198664269-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664214-0.25218198664306-0.25218198664269-0.25218198664306-0.25218198664306-0.25218198664306NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 6.0e-08 8.4e+00 -1.79824935465504 -1.79824935518285 0 -1.79824935555035-1.79824935595146-1.79824935461275-1.79824935540508-1.79824935518285-1.79824935335732-1.79824935486489-1.79824935436748-1.79824935466919-1.79824935378872-1.79824935387122-1.79824935543930-1.79824935556635-1.79824935540508-1.79824935520020-1.79824946267962-1.79824935500963-1.79824935417290-1.79824935578541-1.79824935461393-1.79824935540942-1.79824935543238NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 3.2e-10 3.1e+03 -1.7874528752835901 -1.7874528753711401 0 -1.78745287553062-1.78745287563524-1.78745287528410-1.78745287549762-1.78745287543782-1.78745287485591-1.78745287522783-1.78745287509913-1.78745287517476-1.78745287495534-1.78745287499756-1.78745287537114-1.78745287538668-1.78745287549762-1.78745287544581-1.78745287479611-1.78745287540431-1.78745287518638-1.78745287559319-1.78745287516069-1.78745287549591-1.78745287549241NEB/regtest-4/2gly_IT-NEB-CV.inp
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NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 2.0e-06 2.5e+00 -462.84445967163998 -462.84478528461756 0 -462.84523237283616-462.84492802270489-462.84478528461756-462.84452410012415-462.84513398630224-462.84478528461756-462.84452410012415-462.84469897354018-462.84507364281842-462.84535855326396-462.84534207770781-462.84569636164844-462.84463471659296-462.84452410012415-462.84420358861041-462.84546412192697-462.84491696262148-462.84527824911743-462.84454001595822-462.84472027283476-462.84404924970642-462.84467809197059NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 4.7e-12 2.1e+00 -462.84379294835571 -462.84379294917568 0 -462.84379295025389-462.84379294952578-462.84379294917568-462.84379294851999-462.84379295002469-462.84379294917568-462.84379294851999-462.84379294896144-462.84379294987940-462.84379295055516-462.84379295051536-462.84379295135460-462.84379294880057-462.84379294851999-462.84379294768206-462.84379295080623-462.84379294949844-462.84379295036496-462.84379294856120-462.84379294901487-462.84379294725721-462.84379294890920NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.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 2.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.85427771004753044E-32.854277710047496E-0032.854277710047496E-0032.854277710047495E-0032.854277710047489E-0032.854277710047489E-0032.854277710047489E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 5.7e-15 2.0e+00 1.0721132870718006E-002 0.01072113287071807 0 1.0721132870718070E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718056E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718025E-21.072113287071807E-0021.072113287071807E-0021.072113287071801E-0021.072113287071807E-0021.072113287071807E-0021.072113287071807E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 9.4e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629521 0 1.0723685835629529E-0021.0723685835629502E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.07236858356294564E-21.072368583562953E-0021.072368583562953E-0021.072368583562942E-0021.072368583562948E-0021.072368583562948E-0021.072368583562948E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 1.5e-15 1.0e+00 -17.129537082523932 -17.129537082523925 0 -17.129537082523928-17.129537082523935-17.129537082523921-17.129537082523925-17.129537082523932-17.129537082523921-17.129537082523935-17.129537082523935-17.129537082523925-17.129537082523935-17.129537082523928-17.129537082523939-17.129537082523921-17.129537082523925-17.129537082523925-17.129537082523917-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239-17.1295370825239Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 2.6e-09 7.7e-01 -17.1295368929579 -17.129536881299614 1 -17.129536881299611-17.129536881299614-17.129536881299597-17.129536881299614-17.129536881299618-17.129536882869235-17.129536882869267-17.129536882869264-17.129536882869260-17.129536882869260-17.129536882869257-17.129536882869260-17.129536882869235-17.129536881299614-17.129536881299597-17.129536925534193-17.1295368812996-17.1295368812996-17.1295368812996-17.1295368828692-17.1295368812996-17.1295368812996Pimd/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 -17.137404051108668-17.137404051108664-17.137404051108653-17.137404051108664-17.137404051108664-17.137404051108657-17.137404051108668-17.137404051108660-17.137404051108660-17.137404051108668-17.137404051108668-17.137404051108664-17.137404051108657-17.137404051108664-17.137404051108653-17.13740405110866-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087-17.1374040511087Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 2.4e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.15034877252778306E-21.150348772527786E-0021.150348772527786E-0021.150348772527783E-0021.150348772527786E-0021.150348772527786E-0021.150348772527786E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 7.9e-16 2.0e+00 -6.8432379611995943E-005 -6.8432379611996024e-05 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-14 2.4e-14 8.4e-01 -6.9355037438372283E-005 -6.9355037438371308e-05 6 -6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371280E-005-6.9355037438371308E-005-6.9355037438371308E-005-6.9355037438371294E-005-6.93550374383713076E-5-6.935503743837296E-005-6.935503743837296E-005-6.935503743837295E-005-6.935503743837295E-005-6.935503743837295E-005-6.935503743837295E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 7.0e-14 2.9e-14 2.4e+00 1.0708166830830485E-003 0.0010708166830830544 0 1.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.07081668308305761E-31.070816683083054E-0031.070816683083054E-0031.070816683083077E-0031.070816683083071E-0031.070816683083071E-0031.070816683083071E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 5.0e-14 2.0e+00 1.0716120146125518E-003 0.0010716120146125447 0 1.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125759E-31.071612014612534E-0031.071612014612534E-0031.071612014612598E-0031.071612014612575E-0031.071612014612575E-0031.071612014612575E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 1.5e-14 4.6e+00 1.0717546824070511E-003 0.0010717546824070656 0 1.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.07175468240705237E-31.071754682407065E-0031.071754682407065E-0031.071754682407073E-0031.071754682407082E-0031.071754682407082E-0031.071754682407082E-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 0.32999751991202309 0 0.329997519912023090.329997519912023090.329997519912023250.329997519912023140.329997519912023140.329997519912023250.329997519912023140.329997519912023140.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023250.329997519912023140.329997519912023250.329997519912023140.3299975199120230.3299975199120230.3299975199120230.3299975199120230.3299975199120230.329997519912023Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 7.9e-16 2.0e+00 -6.8432379611995943E-005 -6.8432379611996024e-05 0 -6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.8432379611996051E-005-6.8432379611996024E-005-6.8432379611996024E-005-6.84323796119960239E-5-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005-6.843237961199597E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 1.3e-15 1.0e+03 -7.4218580526706079E-005 -7.4218580526706106e-05 0 -7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.4218580526706133E-005-7.4218580526706106E-005-7.4218580526706106E-005-7.42185805267061064E-5-7.421858052670605E-005-7.421858052670605E-005-7.421858052670603E-005-7.421858052670603E-005-7.421858052670601E-005-7.421858052670603E-005Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 1.5e-15 1.0e+03 -7.4132839644739615E-005 -7.4132839644739615e-05 0 -7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739642E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739642E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739615E-005-7.4132839644739642E-005-7.4132839644739615E-005-7.4132839644739642E-005-7.41328396447396153E-5-7.413283964473955E-005-7.413283964473955E-005-7.413283964473951E-005-7.413283964473951E-005-7.413283964473951E-005-7.413283964473951E-005Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 1.1e-13 2.8e+00 -3.5646497002020765 -3.5646497002021449 0 -3.5646497002022914-3.5646497002023270-3.5646497002020916-3.5646497002020596-3.5646497002021591-3.5646497002020916-3.5646497002020596-3.5646497002022728-3.5646497002021449-3.5646497002019570-3.5646497002021067-3.5646497002022133-3.5646497002020916-3.5646497002020596-3.5646497002020774-3.5646497002017661-3.56464970020219-3.56464970020233-3.56464970020215-3.56464970020220-3.56464970020207-3.56464970020229Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 2.8e-14 2.9e+00 9.5780711530210407 9.5780711530210194 0 9.57807115302092539.57807115302093249.57807115302102129.57807115302104259.57807115302087919.57807115302102129.57807115302104259.57807115302095019.57807115302090759.57807115302118829.57807115302107459.57807115302097509.57807115302102129.57807115302104259.57807115302102129.57807115302075129.578071153021029.578071153021029.578071153020939.578071153020979.578071153021049.57807115302089Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 6.5e-15 1.0e+03 218.99114652708764 218.99114652708766 0 218.99114652708766218.99114652708772218.99114652708755218.99114652708823218.99114652708769218.99114652708755218.99114652708823218.99114652708781218.99114652708647218.99114652708710218.99114652708684218.99114652708732218.99114652708755218.99114652708823218.99114652708909218.99114652708766218.991146527088218.991146527088218.991146527087218.991146527087218.991146527087218.991146527087Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 1.8e-13 1.7e+01 3.1079980573539614 3.1079980573537065 0 3.10799805735347563.10799805735336503.10799805735396103.10799805735391973.10799805735342233.10799805735396103.10799805735391973.10799805735326643.10799805735370653.10799805735343653.10799805735352133.10799805735359283.10799805735395743.10799805735391973.10799805735396143.10799805735391173.107998057353453.107998057353163.107998057353743.107998057353713.107998057353983.10799805735356Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 1.9e-13 1.5e+01 3.1097152626523572 3.1097152626523572 0 3.10971526265274893.10971526265276223.10971526265235723.10971526265233683.10971526265267783.10971526265235723.10971526265233683.10971526265290573.10971526265246473.10971526265296123.10971526265269203.10971526265262013.10971526265234973.10971526265233683.10971526265235723.10971526265232083.109715262652143.109715262652443.109715262651973.109715262652013.109715262652303.10971526265206Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 1.3e-11 3.1e+01 8.5170440538048666 8.5170440538048915 0 8.51704405380511538.51704405380517228.51704405380482048.51704405380480278.51704405380506568.51704405380489158.51704405380485958.51704405380490938.51704405380520068.51704405380505858.51704405380511538.51704405380485958.51704405380488798.51704405380480278.51704405380481698.51704405380485958.517044053804078.517044053804608.517044053914548.517044053914238.517044053914558.51704405391425Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 1.8e-13 1.6e+02 3.1102704018032394 3.1102704018032394 0 3.11027040180355743.11027040180361963.11027040180323943.11027040180324393.11027040180282383.11027040180323943.11027040180324393.11027040180356273.11027040180295883.11027040180381233.11027040180352103.11027040180311603.11027040180324123.11027040180324393.11027040180323943.11027040180321633.110270401803143.110270401803083.110270401803133.110270401802923.110270401803763.11027040180333Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 3.3e-13 3.1e+01 -4.2313594800864277E-004 -0.00042313594800857311 0 -4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800864277E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800864277E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800857311E-004-4.2313594800864277E-004-4.2313594800857311E-004-4.2313594800864277E-004-4.23135948008655728E-4-4.231359480085733E-004-4.231359480085733E-004-4.231359480084351E-004-4.231359480085453E-004-4.231359480085453E-004-4.231359480085453E-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 1.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.07137499382790099E-31.071374993827932E-0031.071374993827932E-0031.071374993827935E-0031.071374993827956E-0031.071374993827956E-0031.071374993827956E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 3.7e-14 2.7e+00 1.0713489620190466E-003 0.0010713489620190631 0 1.0713489620190629E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190562E-0031.071348962019072E-31.071348962019063E-0031.071348962019063E-0031.071348962019103E-0031.071348962019066E-0031.071348962019066E-0031.071348962019066E-003Pimd/regtest-2/water-micro-helium.inp
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QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693330-4.07355023693330-4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330QMMM/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 -4.10169797261566-4.10169797261566-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567QMMM/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 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309578-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
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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 -16.85836829399452-16.85836829399453-16.85836829399453-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399453-16.85836829399452-16.85836829399452-16.85836829399452QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
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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
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.180813038499998 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
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
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.4328106395 -17.432810639500001 0 -17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395-17.4328106395QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
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QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 1.0e-14 6.3e-16 1.0e+00 -16.833420207373582 -16.833420207373582 0 -16.83342020737358-16.83342020737359-16.83342020737358-16.83342020737359-16.83342020737358-16.83342020737357-16.83342020737357-16.83342020737358-16.83342020737357-16.83342020737358-16.83342020737359-16.83342020737359-16.83342020737358-16.83342020737359-16.83342020737358-16.83342020737358-16.83342020737358-16.83342020737358-16.83342020737358-16.83342020737357-16.83342020737358-16.83342020737358QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8201504947 -16.820150494699998 0 -16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp 1 3.0e-14 6.3e-16 3.0e+00 -16.86188849951898 -16.86188849951898 0 -16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951898-16.86188849951897-16.86188849951898QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp 1 1.0e-14 6.4e-16 1.0e+00 -16.78375982392699 -16.783759823926971 0 -16.78375982392698-16.78375982392697-16.78375982392697-16.78375982392697-16.78375982392697-16.78375982392697-16.78375982392697-16.78375982392697-16.78375982392698-16.78375982392698-16.78375982392698-16.78375982392698-16.78375982392697-16.78375982392697-16.78375982392698-16.78375982392697-16.78375982392697-16.78375982392698-16.78375982392697-16.78375982392697-16.78375982392696-16.78375982392696QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
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QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 1.0e-13 2.1e-14 4.7e+00 -14.20640099629961 -14.20640099629961 0 -14.20640099629963-14.20640099629963-14.20640099629961-14.20640099629935-14.20640099629964-14.20640099629931-14.20640099629962-14.20640099629937-14.20640099629962-14.20640099629965-14.20640099629961-14.20640099629963-14.20640099629959-14.20640099629935-14.20640099629960-14.20640099629960-14.20640099629962-14.20640099629960-14.20640099629962-14.20640099629936-14.20640099629964-14.20640099629962QMMM/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 -14.93841856898773-14.93841856898772-14.93841856898771-14.93841856898775-14.93841856898770-14.93841856898774-14.93841856898786-14.93841856898771-14.93841856898772-14.93841856898773-14.93841856898772-14.93841856898773-14.93841856898787-14.93841856898775-14.93841856898771-14.93841856898772-14.93841856898773-14.93841856898772-14.93841856898773-14.93841856898778-14.93841856898774-14.93841856898771QMMM/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 -30.728315242425989 0 -30.72831524242599-30.72831524242599-30.72831524242603-30.72831524242599-30.72831524242599-30.72831524242604-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242602-30.72831524242599-30.72831524242602-30.72831524242613-30.72831524242613-30.72831524242612-30.72831524242599-30.72831524242599-30.72831524242599-30.72831524242599QMMM/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 -30.55019251857210-30.55019251857211-30.55019251857214-30.55019251857210-30.55019251857210-30.55019251857214-30.55019251857212-30.55019251857211-30.55019251857211-30.55019251857211-30.55019251857210-30.55019251857210-30.55019251857213-30.55019251857210-30.55019251857213-30.55019251857221-30.55019251857219-30.55019251857219-30.55019251857209-30.55019251857210-30.55019251857209-30.55019251857208QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 7.0e-14 2.3e-16 7.0e+00 -487.25602647620707 -487.25602647620701 0 -487.25602647620701-487.25602647620696-487.25602647620701-487.25602647620707-487.25602647620701-487.25602647620707-487.25602647620696-487.25602647620713-487.25602647620713-487.25602647620713-487.25602647620690-487.25602647620713-487.25602647620713-487.25602647620707-487.25602647620713-487.25602647620696-487.25602647620713-487.25602647620701-487.25602647620696-487.25602647620690-487.25602647620690-487.25602647620696QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 2.0e-14 2.3e-16 2.0e+00 -487.3189844762976 -487.31898447629749 0 -487.31898447629737-487.31898447629749-487.31898447629760-487.31898447629749-487.31898447629760-487.31898447629760-487.31898447629760-487.31898447629743-487.31898447629749-487.31898447629749-487.31898447629737-487.31898447629737-487.31898447629760-487.31898447629749-487.31898447629760-487.31898447629760-487.31898447629749-487.31898447629749-487.31898447629743-487.31898447629737-487.31898447629749-487.31898447629743QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 3.0e-14 2.3e-16 3.0e+00 -488.02714101493734 -488.02714101493734 0 -488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493723-488.02714101493734-488.02714101493734-488.02714101493734-488.02714101493729-488.02714101493734-488.02714101493734-488.02714101493723-488.02714101493723-488.02714101493729-488.02714101493723QMMM/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 7.2e-11 2.8e+00 -291.98859621184181 -291.98859621945024 0 -291.98859621272726-291.98859621283663-291.98859621215354-291.98859621216604-291.98859621224688-291.98859624013858-291.98859623981070-291.98859623985533-291.98859623983952-291.98859624020156-291.98859623978694-291.98859624038232-291.98859623975579-291.98859621216604-291.98859621184926-291.98859621945024-291.98859621201763-291.98859621202229-291.98859621969052-291.98859621916915-291.98859621963203-291.98859621968637QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 2.9e-13 3.4e+00 -14.78512402427952 -14.78512402427979 0 -14.78512402428075-14.78512402427939-14.78512402427844-14.78512402427805-14.78512402427947-14.78512402428149-14.78512402427979-14.78512402427666-14.78512402428078-14.78512402428141-14.78512402428139-14.78512402428050-14.78512402428159-14.78512402427805-14.78512402427880-14.78512402428096-14.78512402427732-14.78512402427907-14.78512402427545-14.78512402427984-14.78512402428014-14.78512402428061QMMM/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 -0.03306937241453-0.03306937241443-0.03306937241457-0.03306937241440-0.03306937241440-0.03306937241373-0.03306937241377-0.03306937241377-0.03306937241365-0.03306937241375-0.03306937241356-0.03306937241370-0.03306937241389-0.03306937241440-0.03306937241443-0.03306937241452-0.03306937241456-0.03306937241459-0.03306937241421-0.03306937241442-0.03306937241421-0.03306937241421QMMM/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 1.5e-11 2.0e+00 -0.033069366767330001 -0.033069366767349999 0 -0.03306936676746-0.03306936676739-0.03306936676743-0.03306936676764-0.03306936676764-0.03306936676696-0.03306936676708-0.03306936676708-0.03306936676700-0.03306936676709-0.03306936676699-0.03306936676703-0.03306936676686-0.03306936676764-0.03306936676773-0.03306936676769-0.03306936676755-0.03306936676752-0.03306936676735-0.03306936676733-0.03306936676735-0.03306936676735QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 8.0e-14 1.5e-15 8.0e+00 -16.691503876219247 -16.691503876219251 0 -16.691503876219251-16.691503876219254-16.691503876219247-16.691503876219251-16.691503876219254-16.691503876219244-16.691503876219254-16.691503876219251-16.691503876219251-16.691503876219251-16.691503876219254-16.691503876219247-16.691503876219240-16.691503876219251-16.691503876219247-16.691503876219226-16.691503876219251-16.691503876219251-16.691503876219244-16.691503876219244-16.691503876219251-16.691503876219240QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 3.1e-12 1.6e+02 0.318940758387 0.31894075838800001 0 0.3189407583880.3189407583890.3189407583890.3189407583890.318940758388 0.3189407583890.318940758389 0.3189407583870.3189407583870.318940758387 0.3189407583870.318940758387QMMM/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 0.3189407583880.3189407583880.3189407583890.3189407583890.318940758388 0.3189407583890.318940758389 0.3189407583870.3189407583870.318940758387 0.3189407583870.318940758387QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp 11 1.0e-09 4.3e-11 2.3e+01 -2.564762048904492 -2.564762048096092 0 -2.564762048096092-2.564762048197067-2.564762048205336-2.564762048135677-2.564762048159820 -2.564762048135677-2.564762048060888 -2.564762048052255-2.564762048082243-2.564762048114449 -2.564762048048385-2.564762048047740QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 2.5e-11 8.0e+01 -2.564762048791228 -2.564762048134563 0 -2.564762048134771-2.564762048184905-2.564762048198567-2.564762048134563-2.564762048135077 -2.564762048134563-2.564762048079318 -2.564762048106358-2.564762048116980-2.564762048091516 -2.564762048090572-2.564762048083902QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp 1 2.0e-11 7.0e-12 2.9e+00 -2.95332848940723 -2.95332848942759 0 -2.95332848942876-2.95332848942844-2.95332848942759-2.95332848942804-2.95332848942802 -2.95332848942804-2.95332848942811 -2.95332848940717-2.95332848940731-2.95332848940729 -2.95332848940744-2.95332848940700QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp 7 7.0e-12 3.6e-12 2.0e+00 -28.042197352500001 -28.042197352500001 0 -28.0421973525-28.0421973525-28.0421973526-28.0421973525-28.0421973525-28.0421973526-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525 -28.0421973525-28.0421973526 -28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525-28.0421973525QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp 1 2.0e-14 2.2e-15 2.0e+00 -156.88271046728136 -156.88271046728121 0 -156.88271046728150-156.88271046728156-156.88271046728144-156.88271046728116-156.88271046728133-156.88271046728141-156.88271046728121-156.88271046728116-156.88271046728141-156.88271046728138-156.88271046728138-156.88271046728141 -156.88271046728116-156.88271046728113 -156.88271046728127-156.88271046728116-156.88271046728107-156.88271046728102-156.88271046728110-156.88271046728121QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp 1 4.0e-14 2.3e-15 4.0e+00 -16.93909155475008 -16.9390915547501 0 -16.93909155475009-16.93909155475009-16.93909155475007-16.93909155475009-16.93909155475010-16.93909155475006-16.93909155475010-16.93909155475008-16.93909155475008-16.93909155475010-16.93909155475010-16.93909155475010 -16.93909155475009-16.93909155475010 -16.93909155475010-16.93909155475012-16.93909155475013-16.93909155475012-16.93909155475013-16.93909155475012QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 5.7e-12 1.8e+00 -17.6043379384 -17.604337938499999 0 -0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02 -0.176043379385E+02-0.176043379385E+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
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976103 -1.11673069976103 0 -1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp 1 4.0e-12 8.9e-15 4.0e+02 -1.11673069976103 -1.11673069976103 0 -1.11673069976102-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976103-1.11673069976103-1.11673069976102-1.11673069976102-1.11673069976102-1.11673069976102QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp 1 4.0e-12 2.7e-13 1.5e+01 -1.1544043800683801 -1.15440438006408 0 -1.15440438006382-1.15440438006408-1.15440438006408-1.15440438006382-1.15440438006382-1.15440438006408-1.15440438006383-1.15440438006383-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006382-1.15440438006408-1.15440438006382-1.15440438006408-1.15440438006408-1.15440438006408-1.15440438006377-1.15440438006377-1.15440438006408-1.15440438006377-1.15440438006408QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976121 -1.1167306997612101 0 -1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121-1.11673069976121QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp 1 9.0e-14 9.2e-15 9.0e+00 -1.1152014505430301 -1.1152014505430199 0 -1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054303-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054303-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054302-1.11520145054303-1.11520145054302-1.11520145054302QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0e-13 2.9e-13 1.7e+00 -28.00745026096176 -28.007450260960951 0 -28.00745026096541-28.00745026096908-28.00745026095913-28.00745026096378-28.00745026096105-28.00745026095766-28.00745026095907-28.00745026095960-28.00745026095976-28.00745026096095-28.00745026096073-28.00745026096196-28.00745026096130-28.00745026096378-28.00745026095868-28.00745026096110-28.00745026096060-28.00745026095682-28.00745026096534-28.00745026095690-28.00745026096407-28.00745026095885QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
QMMM/QS/regtest-shell-pol/input_rigid.inp 11 1.0e-11 3.3e-12 3.1e+00 -178.836492429973987 -178.8364924292456 0 -178.836492429813063-178.836492429828780-178.836492429758806-178.836492429770345-178.836492429734335-178.836492429140577-178.836492429245595-178.836492429261511-178.836492429196682-178.836492429190088-178.836492429210125-178.836492429224677-178.836492429151832-178.836492429770345-178.836492429771113-178.836492429008274-178.836492429774410-178.836492429774552-178.836492428999406-178.836492428931479-178.836492429034223-178.836492429024986QMMM/QS/regtest-shell-pol/input_rigid.inp
QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 3.6e-12 2.8e+00 -178.836492433542986 -178.83649243276011 0 -178.836492433402128-178.836492433386951-178.836492433309189-178.836492433287077-178.836492433285741-178.836492432724953-178.836492432827242-178.836492432825281-178.836492432749424-178.836492432743825-178.836492432744080-178.836492432760110-178.836492432715517-178.836492433287077-178.836492433351196-178.836492432502126-178.836492433302027-178.836492433354891-178.836492432565620-178.836492432478963-178.836492432588813-178.836492432562977QMMM/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
QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -481.71605988300001 -481.71605988300001 0 -0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
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 1.8e-16 1.0e+00 -316.51427641772011 -316.51427641772011 0 -316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772005-316.51427641772005-316.51427641772005-316.51427641772005QMMM/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-02-0.752127006152E-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-02QMMM/SE/regtest/h2_dbg_0.inp
QMMM/SE/regtest/h2_dbg_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.744910443617E-01 0.074491044361699996 0 0.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-01QMMM/SE/regtest/h2_dbg_1.inp
QMMM/SE/regtest/mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.713831957463E+02 -71.383195746300004 0 -0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02QMMM/SE/regtest/mol.inp
QMMM/SE/regtest/mol_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376904929147E+02 -37.690492914700002 0 -0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02QMMM/SE/regtest/mol_CSVR_gen1.inp
QMMM/SE/regtest/mol_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376750907406E+02 -37.675090740599998 0 -0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02QMMM/SE/regtest/mol_CSVR_gen2.inp
QMMM/SE/regtest/mol_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.377007451987E+02 -37.700745198699998 0 -0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02QMMM/SE/regtest/mol_CSVR_gen3.inp
QMMM/SE/regtest/mol_sph_cut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707096968263E+02 -70.709696826300004 0 -0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02QMMM/SE/regtest/mol_sph_cut.inp
QMMM/SE/regtest/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127773471727E+02 -12.777347172700001 0 -0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02QMMM/SE/regtest/water_3.inp
QMMM/SE/regtest/water_3_NOwalls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127907027267E+02 -12.790702726699999 0 -0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02QMMM/SE/regtest/water_3_NOwalls.inp
QMMM/SE/regtest/water_3_fdbg.inp 3 1.0e-14 1.6e-16 1.0e+00 -348.94150458005100 -348.94150458005095 0 -348.94150458005100-348.94150458005100-348.94150458005095-348.94150458005100-348.94150458005095-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005089-348.94150458005089-348.94150458005089-348.94150458005089-348.94150458005100-348.94150458005100-348.94150458005089-348.94150458005095-348.94150458005100-348.94150458005089-348.94150458005095-348.94150458005100-348.94150458005089-348.94150458005089QMMM/SE/regtest/water_3_fdbg.inp
QMMM/SE/regtest/water_3_fdbg_inv.inp 3 1.0e-14 3.2e-16 1.0e+00 -352.12828908277055 -352.12828908277049 0 -352.12828908277049-352.12828908277049-352.12828908277055-352.12828908277044-352.12828908277044-352.12828908277049-352.12828908277061-352.12828908277044-352.12828908277044-352.12828908277044-352.12828908277044-352.12828908277049-352.12828908277049-352.12828908277044-352.12828908277044-352.12828908277061-352.12828908277049-352.12828908277049-352.12828908277061-352.12828908277055-352.12828908277044-352.12828908277044QMMM/SE/regtest/water_3_fdbg_inv.inp
QMMM/SE/regtest/water_3_full.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719912 -12.8190719912 0 -12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912QMMM/SE/regtest/water_3_full.inp
QMMM/SE/regtest/water_3_full_num.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719693 -12.819071969299999 0 -12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693QMMM/SE/regtest/water_3_full_num.inp
QMMM/SE/regtest/water_3_walls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127764135533E+02 -12.776413553299999 0 -0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02QMMM/SE/regtest/water_3_walls.inp
QMMM/SE/regtest/water_3_walls_q.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127866977452E+02 -12.7866977452 0 -0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02QMMM/SE/regtest/water_3_walls_q.inp
QMMM/SE/regtest/zwitt.inp 2 6.0e-12 0.0e+00 6.0e+02 -0.336338875788E+02 -33.6338875788 0 -0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02QMMM/SE/regtest/zwitt.inp
QMMM/SE/regtest_2/Si_tersoff_qmmm.inp 3 2.0e-13 4.3e-14 4.6e+00 -3418.0680930896369 -3418.0680930896369 0 -3418.06809308971151-3418.06809308968059-3418.06809308965558-3418.06809308969287-3418.06809308963693-3418.06809308950733-3418.06809308951324-3418.06809308960601-3418.06809308960601-3418.06809308959373-3418.06809308948868-3418.06809308961238-3418.06809308950733-3418.06809308969287-3418.06809308963102-3418.06809308963693-3418.06809308976108-3418.06809308966194-3418.06809308969287-3418.06809308950733-3418.06809308970514-3418.06809308962465QMMM/SE/regtest_2/Si_tersoff_qmmm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913069017786E+01 -9.13069017786 0 -0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913127863162E+01 -9.1312786316200008 0 -0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp
QMMM/SE/regtest_2/water_colv_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128071776255E+02 -12.8071776255 0 -0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02QMMM/SE/regtest_2/water_colv_excl_mm.inp
QMMM/SE/regtest_2/water_colv_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128078086386E+02 -12.807808638599999 0 -0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02</