CP2K REGTEST SURVEY

Total number of test-cases3054100.0%
Tests which require flags45414.9%
Numeric tests, ie. type ≠ 0264886.7%
Numeric tests with fixed reference262986.1%
Numeric tests with tolerance ≤ 10-14102033.4%
Numeric tests with tolerance ≤ 10-13146047.8%
Numeric tests with tolerance ≤ 10-12190262.3%
Numeric tests with tolerance ≤ 10-11205367.2%
Numeric tests with tolerance ≤ 10-10216370.8%
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NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
svn-rev: 18177
#failed: 2
#skipped: 12
Linux-x86-64-gfortran.ssmp
svn-rev: 18177
#failed: 0
#skipped: 65
Linux-x86-64-gfortran.psmp
svn-rev: 18176
#failed: 2
#skipped: 12
Linux_gnu-4.9.2_mkl-11.2.1.sopt
svn-rev: 18177
#failed: 0
#skipped: 65
Linux_gnu-4.9.2_mkl-11.2.1.popt
svn-rev: 18177
#failed: 2
#skipped: 26
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
svn-rev: 18177
#failed: 0
#skipped: 65
Linux_gnu-4.9.2_mkl-11.2.1.psmp
svn-rev: 18177
#failed: 2
#skipped: 26
CRAY_XC50-gfortran_gpu.psmp
svn-rev: 18176
#failed: 6
#skipped: 59
CRAY_XC50-gfortran_mc.psmp
svn-rev: 18176
#failed: 6
#skipped: 59
Linux-x86-64-intel.sdbg
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.sopt
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.popt
svn-rev: 18176
#failed: 13
#skipped: 17
Linux-x86-64-intel.ssmp
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.psmp
svn-rev: 18176
#failed: 7
#skipped: 17
iceberg.popt
svn-rev: 18176
#failed: 7
#skipped: 26
IBM-BGQ-MPI.popt
svn-rev: 18176
#failed: 12
#skipped: 43
Darwin-IntelMacintosh-gfortran.sopt
svn-rev: 18177
#failed: 0
#skipped: 419
Darwin-IntelMacintosh-gfortran.ssmp
svn-rev: 18177
#failed: 0
#skipped: 83
Linux-gfortran-4.6.4.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.7.4.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.8.3.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.9.2.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-5.4.0.sopt
svn-rev: 18176
#failed: 0
#skipped: 64
Current Toolchain (pdbg)
svn-rev: 18176
#failed: 2
#skipped: 8
Current Toolchain (popt)
svn-rev: 18176
#failed: 9
#skipped: 8
Current Toolchain (psmp)
svn-rev: 18176
#failed: 9
#skipped: 8
Current Toolchain (sdbg)
svn-rev: 18176
#failed: 0
#skipped: 64
Current Toolchain (sopt)
svn-rev: 18176
#failed: 9
#skipped: 64
Current Toolchain (ssmp)
svn-rev: 18176
#failed: 9
#skipped: 64
Minimal arch-file (sdbg)
svn-rev: 18176
#failed: 0
#skipped: 419
Open MPI (popt)
svn-rev: 18176
#failed: 9
#skipped: 12
Farming (popt)
svn-rev: 18176
#failed: 9
#skipped: 25
Linux-x86-64-coverage.sdbg
svn-rev: 18176
#failed: 0
#skipped: 82
Linux-x86-64-coverage.pdbg
svn-rev: 18176
#failed: 9
#skipped: 8
Linux-x86-64-coverage.cuda
svn-rev: 18176
#failed: 9
#skipped: 8
Linux-x86-64-valgrind.sdbg
svn-rev: 18176
#failed: 9
#skipped: 64
Linux-x86-64-valgrind.popt
svn-rev: 18174
#failed: 9
#skipped: 8
Name
NameTypeToleranceReferenceMedianMAD#failed Linux-x86-64-gfortran.pdbg
svn-rev: 18177
#failed: 2
#skipped: 12
Linux-x86-64-gfortran.ssmp
svn-rev: 18177
#failed: 0
#skipped: 65
Linux-x86-64-gfortran.psmp
svn-rev: 18176
#failed: 2
#skipped: 12
Linux_gnu-4.9.2_mkl-11.2.1.sopt
svn-rev: 18177
#failed: 0
#skipped: 65
Linux_gnu-4.9.2_mkl-11.2.1.popt
svn-rev: 18177
#failed: 2
#skipped: 26
Linux_gnu-4.9.2_mkl-11.2.1.ssmp
svn-rev: 18177
#failed: 0
#skipped: 65
Linux_gnu-4.9.2_mkl-11.2.1.psmp
svn-rev: 18177
#failed: 2
#skipped: 26
CRAY_XC50-gfortran_gpu.psmp
svn-rev: 18176
#failed: 6
#skipped: 59
CRAY_XC50-gfortran_mc.psmp
svn-rev: 18176
#failed: 6
#skipped: 59
Linux-x86-64-intel.sdbg
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.sopt
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.popt
svn-rev: 18176
#failed: 13
#skipped: 17
Linux-x86-64-intel.ssmp
svn-rev: 18176
#failed: 0
#skipped: 65
Linux-x86-64-intel.psmp
svn-rev: 18176
#failed: 7
#skipped: 17
iceberg.popt
svn-rev: 18176
#failed: 7
#skipped: 26
IBM-BGQ-MPI.popt
svn-rev: 18176
#failed: 12
#skipped: 43
Darwin-IntelMacintosh-gfortran.sopt
svn-rev: 18177
#failed: 0
#skipped: 419
Darwin-IntelMacintosh-gfortran.ssmp
svn-rev: 18177
#failed: 0
#skipped: 83
Linux-gfortran-4.6.4.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.7.4.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.8.3.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-4.9.2.sopt
svn-rev: 18176
#failed: 0
#skipped: 129
Linux-gfortran-5.4.0.sopt
svn-rev: 18176
#failed: 0
#skipped: 64
Current Toolchain (pdbg)
svn-rev: 18176
#failed: 2
#skipped: 8
Current Toolchain (popt)
svn-rev: 18176
#failed: 9
#skipped: 8
Current Toolchain (psmp)
svn-rev: 18176
#failed: 9
#skipped: 8
Current Toolchain (sdbg)
svn-rev: 18176
#failed: 0
#skipped: 64
Current Toolchain (sopt)
svn-rev: 18176
#failed: 9
#skipped: 64
Current Toolchain (ssmp)
svn-rev: 18176
#failed: 9
#skipped: 64
Minimal arch-file (sdbg)
svn-rev: 18176
#failed: 0
#skipped: 419
Open MPI (popt)
svn-rev: 18176
#failed: 9
#skipped: 12
Farming (popt)
svn-rev: 18176
#failed: 9
#skipped: 25
Linux-x86-64-coverage.sdbg
svn-rev: 18176
#failed: 0
#skipped: 82
Linux-x86-64-coverage.pdbg
svn-rev: 18176
#failed: 9
#skipped: 8
Linux-x86-64-coverage.cuda
svn-rev: 18176
#failed: 9
#skipped: 8
Linux-x86-64-valgrind.sdbg
svn-rev: 18176
#failed: 9
#skipped: 64
Linux-x86-64-valgrind.popt
svn-rev: 18174
#failed: 9
#skipped: 8
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 -24338.791030114236 -24338.791030114229 2.6905e-15 0 -24338.791030114236-24338.791030114236-24338.791030114236-24338.791030114233-24338.791030114222-24338.791030114226-24338.791030114233-24338.791030114266-24338.791030114189-24338.791030114215-24338.791030114269-24338.791030114269-24338.791030114262-24338.791030114262-24338.791030114247-24338.791030114175-24338.791030114222-24338.791030114262-24338.791030114255-24338.791030114200-24338.791030114186-24338.791030114226-24338.791030114236-24338.791030114200-24338.791030114207-24338.791030114226-24338.791030114200-24338.791030114229-24338.791030114226-24338.791030114200-24338.791030114266-24338.791030114207-24338.791030114244-24338.791030114233-24338.791030114233-24338.791030114211-24338.791030114164ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 -5315.691187428922 -5315.691187428898 1.79651e-14 0 -5315.691187428922-5315.691187428922-5315.691187428922-5315.691187428992-5315.691187428900-5315.691187428992-5315.691187428907-5315.691187428901-5315.691187428897-5315.691187428917-5315.691187428903-5315.691187428903-5315.691187428890-5315.691187428890-5315.691187428899-5315.691187428936-5315.691187428889-5315.691187428889-5315.691187428968-5315.691187428941-5315.691187428882-5315.691187428869-5315.691187428893-5315.691187428898-5315.691187428851-5315.691187428861-5315.691187428898-5315.691187428872-5315.691187428861-5315.691187428898-5315.691187428861-5315.691187428861-5315.691187428934-5315.691187428921-5315.691187428921-5315.691187428850-5315.691187428803ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 -242.815232497784 -242.815232497784 4.52986e-14 0 -242.815232497784-242.815232497784-242.815232497784-242.815232497782-242.815232497782-242.815232497784-242.815232497788-242.815232497785-242.815232497783-242.815232497785-242.815232497791-242.815232497791-242.815232497791-242.815232497791-242.815232497791-242.815232497793-242.815232497785-242.815232497785-242.815232497785-242.815232497785-242.815232497780-242.815232497780-242.815232497778-242.815232497783-242.815232497783-242.815232497779-242.815232497783-242.815232497773-242.815232497779-242.815232497783-242.815232497787-242.815232497783-242.815232497784-242.815232497785-242.815232497785-242.815232497788-242.815232497777ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 -30427.792798442733 -30427.792798442446 1.63799e-14 0 -30427.792798442733-30427.792798442733-30427.792798442733-30427.792798442377-30427.792798442377-30427.792798442439-30427.792798442275-30427.792798442515-30427.792798442122-30427.792798442788-30427.792798442490-30427.792798442490-30427.792798442500-30427.792798442500-30427.792798442446-30427.792798442311-30427.792798441948-30427.792798441948-30427.792798442184-30427.792798442224-30427.792798442373-30427.792798442431-30427.792798442486-30427.792798442650-30427.792798442693-30427.792798442675-30427.792798442650-30427.792798442377-30427.792798442279-30427.792798442650-30427.792798442693-30427.792798442693-30427.792798442755-30427.792798442220-30427.792798442220-30427.792798442439-30427.792798442177ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 -526.694446799817 -526.694446799817 5.61209e-15 0 -526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799818-526.694446799818-526.694446799818-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799817-526.694446799815-526.694446799814-526.694446799815-526.694446799816-526.694446799817-526.694446799817-526.694446799816-526.694446799818-526.694446799817-526.694446799816-526.694446799818-526.694446799817-526.694446799816-526.694446799816-526.694446799816-526.694446799816-526.694446799816-526.694446799818-526.694446799815ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 -2260.822276847683 -2260.8222768476899 1.89074e-14 0 -2260.822276847683-2260.822276847683-2260.822276847683-2260.822276847691-2260.822276847687-2260.822276847687-2260.822276847681-2260.822276847691-2260.822276847680-2260.822276847696-2260.822276847697-2260.822276847697-2260.822276847695-2260.822276847695-2260.822276847697-2260.822276847720-2260.822276847680-2260.822276847680-2260.822276847712-2260.822276847713-2260.822276847690-2260.822276847713-2260.822276847672-2260.822276847679-2260.822276847693-2260.822276847707-2260.822276847679-2260.822276847647-2260.822276847647-2260.822276847679-2260.822276847707-2260.822276847693-2260.822276847690-2260.822276847698-2260.822276847698-2260.822276847685-2260.822276847658ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 -21838.167125322823 -21838.167125322827 5.664e-15 0 -21838.167125322823-21838.167125322823-21838.167125322823-21838.167125322841-21838.167125322841-21838.167125322841-21838.167125322940-21838.167125322867-21838.167125322889-21838.167125322885-21838.167125322827-21838.167125322827-21838.167125322831-21838.167125322831-21838.167125322845-21838.167125322845-21838.167125322841-21838.167125322812-21838.167125322820-21838.167125322805-21838.167125322841-21838.167125322780-21838.167125322812-21838.167125322874-21838.167125322812-21838.167125322761-21838.167125322874-21838.167125322809-21838.167125322721-21838.167125322874-21838.167125322703-21838.167125322780-21838.167125322812-21838.167125322787-21838.167125322787-21838.167125322794-21838.167125322834ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 -19017.203789898376 -19017.20378989838 9.37367e-15 0 -19017.203789898376-19017.203789898376-19017.203789898376-19017.203789898314-19017.203789898496-19017.203789898289-19017.203789898329-19017.203789898340-19017.203789898333-19017.203789898413-19017.203789898380-19017.203789898380-19017.203789898420-19017.203789898420-19017.203789898365-19017.203789898344-19017.203789898311-19017.203789898391-19017.203789898467-19017.203789898471-19017.203789898307-19017.203789898434-19017.203789898467-19017.203789898242-19017.203789898398-19017.203789898558-19017.203789898242-19017.203789898515-19017.203789898416-19017.203789898242-19017.203789898285-19017.203789898500-19017.203789898318-19017.203789898442-19017.203789898442-19017.203789898485-19017.203789898533ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 -24.642996122824 -24.642996122824002 0 0 -24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824-24.642996122824ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 -8135.267022793152 -8135.2670227930894 1.02853e-14 0 -8135.267022793152-8135.267022793152-8135.267022793152-8135.267022793089-8135.267022793092-8135.267022793092-8135.267022793089-8135.267022793082-8135.267022793123-8135.267022793118-8135.267022793075-8135.267022793075-8135.267022793073-8135.267022793073-8135.267022793063-8135.267022793037-8135.267022793019-8135.267022793019-8135.267022793093-8135.267022793108-8135.267022793017-8135.267022793083-8135.267022793006-8135.267022793102-8135.267022793076-8135.267022793105-8135.267022793102-8135.267022793012-8135.267022793021-8135.267022793102-8135.267022793129-8135.267022793067-8135.267022793125-8135.267022793058-8135.267022793058-8135.267022793167-8135.267022793113ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 -12.028666750855 -12.028666750855001 0 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 -21538.492056252682 -21538.492056252784 1.55393e-14 0 -21538.492056252959-21538.492056252959-21538.492056252959-21538.492056252599-21538.492056252620-21538.492056252620-21538.492056252628-21538.492056252660-21538.492056252577-21538.492056252850-21538.492056252973-21538.492056252973-21538.492056252988-21538.492056252988-21538.492056252977-21538.492056252642-21538.492056252449-21538.492056252449-21538.492056252784-21538.492056252748-21538.492056252733-21538.492056252573-21538.492056252795-21538.492056252799-21538.492056252908-21538.492056252675-21538.492056252799-21538.492056252908-21538.492056252850-21538.492056252799-21538.492056252566-21538.492056252908-21538.492056252828-21538.492056252660-21538.492056252660-21538.492056252522-21538.492056252464ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 -29092.102935137129 -29092.102935137078 4.25171e-15 0 -29092.102935137129-29092.102935137129-29092.102935137129-29092.102935137107-29092.102935137107-29092.102935137107-29092.102935137107-29092.102935137082-29092.102935137009-29092.102935137151-29092.102935137067-29092.102935137067-29092.102935137067-29092.102935137067-29092.102935137107-29092.102935137184-29092.102935137078-29092.102935137078-29092.102935137122-29092.102935137038-29092.102935137074-29092.102935137154-29092.102935137020-29092.102935137016-29092.102935137093-29092.102935137002-29092.102935137016-29092.102935137093-29092.102935137002-29092.102935137016-29092.102935137093-29092.102935137093-29092.102935136954-29092.102935137002-29092.102935137002-29092.102935137147-29092.102935137063ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 -2573.230344502089 -2573.2303445020898 1.41378e-15 0 -2573.230344502089-2573.230344502089-2573.230344502089-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502087-2573.230344502087-2573.230344502086-2573.230344502091-2573.230344502091-2573.230344502091-2573.230344502091-2573.230344502091-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502088-2573.230344502091-2573.230344502090-2573.230344502092-2573.230344502091-2573.230344502090-2573.230344502091-2573.230344502088-2573.230344502090-2573.230344502091-2573.230344502088-2573.230344502090-2573.230344502091-2573.230344502091-2573.230344502090-2573.230344502090-2573.230344502090-2573.230344502088-2573.230344502088ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 -37.800453482378 -37.800453482378003 0 0 -37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378-37.800453482378ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 -36.624348718726 -36.624348718725997 0 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 -4755.162250522530 -4755.1622505225287 2.10391e-15 0 -4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522525-4755.162250522530-4755.162250522535-4755.162250522535-4755.162250522535-4755.162250522527-4755.162250522527-4755.162250522530-4755.162250522530-4755.162250522535-4755.162250522527-4755.162250522522-4755.162250522522-4755.162250522529-4755.162250522529-4755.162250522530-4755.162250522530-4755.162250522527-4755.162250522526-4755.162250522525-4755.162250522519-4755.162250522526-4755.162250522525-4755.162250522519-4755.162250522526-4755.162250522525-4755.162250522525-4755.162250522535-4755.162250522530-4755.162250522530-4755.162250522529-4755.162250522525ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 -7580.953295739660 -7580.9532957396577 2.8793e-15 0 -7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739670-7580.953295739662-7580.953295739662-7580.953295739660-7580.953295739660-7580.953295739655-7580.953295739652-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739660-7580.953295739662-7580.953295739660-7580.953295739641-7580.953295739640-7580.953295739648-7580.953295739636-7580.953295739650-7580.953295739660-7580.953295739640-7580.953295739658-7580.953295739636-7580.953295739644-7580.953295739658-7580.953295739647-7580.953295739650-7580.953295739658-7580.953295739647-7580.953295739655-7580.953295739654-7580.953295739637-7580.953295739637-7580.953295739650-7580.953295739658ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 -32945.088998311236 -32945.088998311308 1.76681e-14 0 -32945.088998311236-32945.088998311236-32945.088998311236-32945.088998310857-32945.088998310755-32945.088998311374-32945.088998311323-32945.088998311308-32945.088998311294-32945.088998311592-32945.088998311658-32945.088998311658-32945.088998311694-32945.088998311694-32945.088998311665-32945.088998311148-32945.088998311840-32945.088998311890-32945.088998311367-32945.088998311301-32945.088998311563-32945.088998311046-32945.088998311156-32945.088998311257-32945.088998311199-32945.088998311454-32945.088998311257-32945.088998311126-32945.088998311221-32945.088998311257-32945.088998311439-32945.088998311257-32945.088998311323-32945.088998311410-32945.088998311410-32945.088998311301-32945.088998311483ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 -12.014421996940 -12.014421996939999 0 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 -32145.587504856194 -32145.587504856136 2.29739e-14 0 -32145.587504856194-32145.587504856194-32145.587504856194-32145.587504855965-32145.587504856143-32145.587504856274-32145.587504856026-32145.587504855397-32145.587504856077-32145.587504856234-32145.587504856638-32145.587504856638-32145.587504856681-32145.587504856681-32145.587504856681-32145.587504855921-32145.587504856710-32145.587504856812-32145.587504856096-32145.587504856085-32145.587504855765-32145.587504855859-32145.587504856438-32145.587504855986-32145.587504855896-32145.587504855808-32145.587504855986-32145.587504856390-32145.587504856001-32145.587504855986-32145.587504856037-32145.587504855943-32145.587504856165-32145.587504856176-32145.587504856176-32145.587504855968-32145.587504856136ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 -1380.064008932941 -1380.0640089329449 5.76646e-15 0 -1380.064008932941-1380.064008932941-1380.064008932941-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932945-1380.064008932944-1380.064008932945-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932947-1380.064008932945-1380.064008932952-1380.064008932949-1380.064008932949-1380.064008932948-1380.064008932942-1380.064008932943-1380.064008932946-1380.064008932942-1380.064008932946-1380.064008932942-1380.064008932945-1380.064008932946-1380.064008932942-1380.064008932945-1380.064008932946-1380.064008932942-1380.064008932942-1380.064008932946-1380.064008932944-1380.064008932944-1380.064008932945-1380.064008932937ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 -1048.280115347609 -1048.2801153476039 2.38592e-14 0 -1048.280115347609-1048.280115347609-1048.280115347609-1048.280115347594-1048.280115347625-1048.280115347625-1048.280115347594-1048.280115347598-1048.280115347596-1048.280115347606-1048.280115347628-1048.280115347628-1048.280115347628-1048.280115347628-1048.280115347629-1048.280115347618-1048.280115347604-1048.280115347604-1048.280115347613-1048.280115347613-1048.280115347600-1048.280115347603-1048.280115347601-1048.280115347597-1048.280115347598-1048.280115347593-1048.280115347597-1048.280115347599-1048.280115347601-1048.280115347597-1048.280115347599-1048.280115347599-1048.280115347606-1048.280115347605-1048.280115347605-1048.280115347601-1048.280115347581ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 -7783.852858867027 -7783.8528588670006 1.76434e-14 0 -7783.852858867027-7783.852858867027-7783.852858867027-7783.852858866975-7783.852858866969-7783.852858866969-7783.852858867073-7783.852858866981-7783.852858866982-7783.852858867045-7783.852858867061-7783.852858867061-7783.852858867060-7783.852858867060-7783.852858867068-7783.852858867053-7783.852858866972-7783.852858866972-7783.852858867046-7783.852858867029-7783.852858867013-7783.852858866981-7783.852858866967-7783.852858866994-7783.852858867001-7783.852858866935-7783.852858866994-7783.852858866919-7783.852858866935-7783.852858866994-7783.852858866946-7783.852858867001-7783.852858867037-7783.852858867034-7783.852858867034-7783.852858866948-7783.852858866863ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 -1664.363882422079 -1664.363882422075 4.78145e-15 0 -1664.363882422079-1664.363882422079-1664.363882422079-1664.363882422078-1664.363882422078-1664.363882422078-1664.363882422078-1664.363882422080-1664.363882422074-1664.363882422075-1664.363882422069-1664.363882422069-1664.363882422069-1664.363882422069-1664.363882422068-1664.363882422073-1664.363882422083-1664.363882422083-1664.363882422077-1664.363882422072-1664.363882422072-1664.363882422070-1664.363882422072-1664.363882422075-1664.363882422074-1664.363882422080-1664.363882422075-1664.363882422074-1664.363882422080-1664.363882422075-1664.363882422074-1664.363882422074-1664.363882422074-1664.363882422078-1664.363882422078-1664.363882422072-1664.363882422081ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 -12505.237590710038 -12505.23759071002 3.34554e-15 0 -12505.237590710038-12505.237590710038-12505.237590710038-12505.237590710061-12505.237590710061-12505.237590710061-12505.237590710061-12505.237590710030-12505.237590710040-12505.237590710014-12505.237590709983-12505.237590709983-12505.237590709983-12505.237590709983-12505.237590709987-12505.237590710025-12505.237590710003-12505.237590710003-12505.237590710007-12505.237590710040-12505.237590710040-12505.237590710025-12505.237590710020-12505.237590710020-12505.237590710016-12505.237590710030-12505.237590710020-12505.237590710016-12505.237590710030-12505.237590710020-12505.237590710016-12505.237590710016-12505.237590710036-12505.237590709996-12505.237590709996-12505.237590710014-12505.237590710007ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 -13458.562631209224 -13458.562631209194 3.78433e-15 0 -13458.562631209224-13458.562631209224-13458.562631209224-13458.562631209190-13458.562631209190-13458.562631209190-13458.562631209190-13458.562631209210-13458.562631209194-13458.562631209143-13458.562631209199-13458.562631209199-13458.562631209199-13458.562631209199-13458.562631209219-13458.562631209186-13458.562631209159-13458.562631209159-13458.562631209183-13458.562631209197-13458.562631209192-13458.562631209224-13458.562631209168-13458.562631209203-13458.562631209186-13458.562631209152-13458.562631209203-13458.562631209186-13458.562631209152-13458.562631209203-13458.562631209186-13458.562631209186-13458.562631209221-13458.562631209239-13458.562631209239-13458.562631209186-13458.562631209208ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 -29422.852775270741 -29422.852775270811 2.47289e-15 0 -29422.852775270741-29422.852775270741-29422.852775270741-29422.852775270796-29422.852775270796-29422.852775270796-29422.852775270796-29422.852775270803-29422.852775270832-29422.852775270821-29422.852775270814-29422.852775270814-29422.852775270814-29422.852775270814-29422.852775270811-29422.852775270741-29422.852775270836-29422.852775270807-29422.852775270800-29422.852775270829-29422.852775270811-29422.852775270821-29422.852775270807-29422.852775270814-29422.852775270814-29422.852775270738-29422.852775270814-29422.852775270814-29422.852775270738-29422.852775270814-29422.852775270814-29422.852775270814-29422.852775270781-29422.852775270861-29422.852775270861-29422.852775270792-29422.852775270771ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 -11103.332486243093 -11103.332486243089 4.09559e-15 0 -11103.332486243093-11103.332486243093-11103.332486243093-11103.332486243120-11103.332486243120-11103.332486243120-11103.332486243120-11103.332486243089-11103.332486243116-11103.332486243135-11103.332486243073-11103.332486243073-11103.332486243073-11103.332486243073-11103.332486243062-11103.332486243118-11103.332486243120-11103.332486243120-11103.332486243111-11103.332486243067-11103.332486243067-11103.332486243062-11103.332486243078-11103.332486243082-11103.332486243089-11103.332486243078-11103.332486243082-11103.332486243089-11103.332486243078-11103.332486243082-11103.332486243089-11103.332486243089-11103.332486243098-11103.332486243082-11103.332486243082-11103.332486243104-11103.332486243080ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 -24.155930244393 -24.155930244393002 0 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 -1271.081732376030 -1271.0817323760321 1.60994e-15 0 -1271.081732376030-1271.081732376030-1271.081732376030-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376033-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376032-1271.081732376033-1271.081732376031-1271.081732376032-1271.081732376034-1271.081732376032-1271.081732376032-1271.081732376033-1271.081732376033-1271.081732376031-1271.081732376032-1271.081732376034-1271.081732376031-1271.081732376032-1271.081732376034-1271.081732376031-1271.081732376032-1271.081732376032-1271.081732376033-1271.081732376032-1271.081732376032-1271.081732376030-1271.081732376033ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 -31274.345815344659 -31274.345815344677 5.11829e-15 0 -31274.345815344659-31274.345815344659-31274.345815344659-31274.345815344681-31274.345815344681-31274.345815344681-31274.345815344681-31274.345815344645-31274.345815344710-31274.345815344801-31274.345815344677-31274.345815344677-31274.345815344677-31274.345815344677-31274.345815344648-31274.345815344695-31274.345815344637-31274.345815344637-31274.345815344699-31274.345815344655-31274.345815344703-31274.345815344641-31274.345815344645-31274.345815344685-31274.345815344641-31274.345815344557-31274.345815344685-31274.345815344641-31274.345815344557-31274.345815344685-31274.345815344641-31274.345815344641-31274.345815344699-31274.345815344717-31274.345815344717-31274.345815344714-31274.345815344837ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 -24256.533496930944 -24256.53349693058 1.76976e-14 0 -24256.533496930944-24256.533496930944-24256.533496930944-24256.533496930566-24256.533496930566-24256.533496930413-24256.533496930566-24256.533496930544-24256.533496930446-24256.533496931010-24256.533496930835-24256.533496930835-24256.533496930817-24256.533496930817-24256.533496930770-24256.533496930580-24256.533496930195-24256.533496930195-24256.533496930559-24256.533496930580-24256.533496930588-24256.533496930562-24256.533496930526-24256.533496930784-24256.533496930428-24256.533496930468-24256.533496930784-24256.533496930690-24256.533496930726-24256.533496930784-24256.533496930690-24256.533496930690-24256.533496930952-24256.533496930409-24256.533496930409-24256.533496930406-24256.533496930278ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 -141.305136524845 -141.30513652484501 0 0 -141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 -10382.687670791604 -10382.687670791604 1.57675e-15 0 -10382.687670791604-10382.687670791604-10382.687670791604-10382.687670791602-10382.687670791593-10382.687670791607-10382.687670791602-10382.687670791600-10382.687670791609-10382.687670791604-10382.687670791609-10382.687670791609-10382.687670791609-10382.687670791609-10382.687670791607-10382.687670791594-10382.687670791594-10382.687670791596-10382.687670791602-10382.687670791602-10382.687670791596-10382.687670791613-10382.687670791602-10382.687670791604-10382.687670791613-10382.687670791594-10382.687670791604-10382.687670791594-10382.687670791594-10382.687670791604-10382.687670791594-10382.687670791613-10382.687670791609-10382.687670791609-10382.687670791609-10382.687670791602-10382.687670791587ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 -2076.605271023545 -2076.6052710235381 5.25566e-15 0 -2076.605271023545-2076.605271023545-2076.605271023545-2076.605271023538-2076.605271023538-2076.605271023538-2076.605271023530-2076.605271023532-2076.605271023540-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023539-2076.605271023538-2076.605271023531-2076.605271023528-2076.605271023528-2076.605271023538-2076.605271023539-2076.605271023536-2076.605271023527-2076.605271023539-2076.605271023537-2076.605271023534-2076.605271023536-2076.605271023537-2076.605271023529-2076.605271023539-2076.605271023537-2076.605271023534-2076.605271023534-2076.605271023543-2076.605271023542-2076.605271023542-2076.605271023544-2076.605271023543ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 -0.457648648451 -0.45764864845100001 0 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 -2.855160426154 -2.8551604261539998 0 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 -14315.157855084748 -14315.157855084732 2.28721e-15 0 -14315.157855084748-14315.157855084748-14315.157855084748-14315.157855084719-14315.157855084719-14315.157855084719-14315.157855084719-14315.157855084752-14315.157855084737-14315.157855084737-14315.157855084730-14315.157855084730-14315.157855084730-14315.157855084730-14315.157855084737-14315.157855084752-14315.157855084723-14315.157855084723-14315.157855084753-14315.157855084748-14315.157855084735-14315.157855084750-14315.157855084741-14315.157855084728-14315.157855084710-14315.157855084733-14315.157855084728-14315.157855084710-14315.157855084733-14315.157855084728-14315.157855084710-14315.157855084710-14315.157855084712-14315.157855084764-14315.157855084764-14315.157855084732-14315.157855084743ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 -18489.969415112271 -18489.969415112279 6.09938e-15 0 -18489.969415112271-18489.969415112271-18489.969415112271-18489.969415112253-18489.969415112253-18489.969415112275-18489.969415112275-18489.969415112249-18489.969415112268-18489.969415112297-18489.969415112217-18489.969415112217-18489.969415112209-18489.969415112209-18489.969415112209-18489.969415112351-18489.969415112319-18489.969415112304-18489.969415112304-18489.969415112246-18489.969415112311-18489.969415112308-18489.969415112279-18489.969415112289-18489.969415112311-18489.969415112279-18489.969415112289-18489.969415112311-18489.969415112279-18489.969415112289-18489.969415112311-18489.969415112311-18489.969415112391-18489.969415112242-18489.969415112242-18489.969415112322-18489.969415112264ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 -12061.463640656326 -12061.463640656362 4.97673e-15 0 -12061.463640656326-12061.463640656326-12061.463640656326-12061.463640656391-12061.463640656391-12061.463640656391-12061.463640656391-12061.463640656362-12061.463640656340-12061.463640656353-12061.463640656380-12061.463640656380-12061.463640656380-12061.463640656380-12061.463640656422-12061.463640656415-12061.463640656410-12061.463640656410-12061.463640656364-12061.463640656326-12061.463640656350-12061.463640656422-12061.463640656360-12061.463640656348-12061.463640656360-12061.463640656360-12061.463640656348-12061.463640656360-12061.463640656360-12061.463640656348-12061.463640656360-12061.463640656360-12061.463640656330-12061.463640656375-12061.463640656375-12061.463640656399-12061.463640656417ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 -6277.337937891358 -6277.3379378913569 2.17328e-15 0 -6277.337937891358-6277.337937891358-6277.337937891358-6277.337937891357-6277.337937891357-6277.337937891357-6277.337937891357-6277.337937891359-6277.337937891359-6277.337937891349-6277.337937891360-6277.337937891360-6277.337937891360-6277.337937891360-6277.337937891358-6277.337937891351-6277.337937891346-6277.337937891346-6277.337937891344-6277.337937891343-6277.337937891360-6277.337937891353-6277.337937891361-6277.337937891355-6277.337937891351-6277.337937891359-6277.337937891355-6277.337937891351-6277.337937891359-6277.337937891355-6277.337937891351-6277.337937891351-6277.337937891353-6277.337937891347-6277.337937891347-6277.337937891357-6277.337937891353ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 -5742.002592064516 -5742.0025920645321 5.06859e-15 0 -5742.002592064516-5742.002592064516-5742.002592064516-5742.002592064561-5742.002592064561-5742.002592064561-5742.002592064561-5742.002592064528-5742.002592064537-5742.002592064532-5742.002592064525-5742.002592064525-5742.002592064525-5742.002592064525-5742.002592064516-5742.002592064547-5742.002592064535-5742.002592064535-5742.002592064556-5742.002592064556-5742.002592064556-5742.002592064526-5742.002592064529-5742.002592064547-5742.002592064520-5742.002592064545-5742.002592064547-5742.002592064520-5742.002592064545-5742.002592064547-5742.002592064520-5742.002592064520-5742.002592064542-5742.002592064508-5742.002592064508-5742.002592064528-5742.002592064546ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 -16809.392853649279 -16809.392853649308 5.19421e-15 0 -16809.392853649279-16809.392853649279-16809.392853649279-16809.392853649297-16809.392853649297-16809.392853649297-16809.392853649297-16809.392853649268-16809.392853649249-16809.392853649271-16809.392853649311-16809.392853649311-16809.392853649311-16809.392853649311-16809.392853649311-16809.392853649351-16809.392853649311-16809.392853649311-16809.392853649395-16809.392853649337-16809.392853649337-16809.392853649304-16809.392853649289-16809.392853649340-16809.392853649308-16809.392853649391-16809.392853649340-16809.392853649308-16809.392853649391-16809.392853649340-16809.392853649308-16809.392853649308-16809.392853649297-16809.392853649293-16809.392853649293-16809.392853649289-16809.392853649268ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 -599.894767798057 -599.89476779805796 1.51609e-15 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798058-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798058-599.894767798058ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 -1202.238539503363 -1202.23853950337 5.86288e-15 0 -1202.238539503363-1202.238539503363-1202.238539503363-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503370-1202.238539503370-1202.238539503368-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503368-1202.238539503368-1202.238539503372-1202.238539503373-1202.238539503367-1202.238539503373-1202.238539503365-1202.238539503366-1202.238539503369-1202.238539503369-1202.238539503366-1202.238539503369-1202.238539503369-1202.238539503366-1202.238539503369-1202.238539503369-1202.238539503366-1202.238539503374-1202.238539503374-1202.238539503373-1202.238539503375ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 -8907.178393448085 -8907.1783934482028 2.36891e-14 0 -8907.178393448085-8907.178393448085-8907.178393448085-8907.178393448288-8907.178393448316-8907.178393448343-8907.178393448283-8907.178393448319-8907.178393448306-8907.178393448323-8907.178393448203-8907.178393448203-8907.178393448203-8907.178393448203-8907.178393448210-8907.178393448370-8907.178393448406-8907.178393448406-8907.178393448119-8907.178393448130-8907.178393448135-8907.178393448185-8907.178393448197-8907.178393448015-8907.178393448346-8907.178393447992-8907.178393448015-8907.178393448225-8907.178393448281-8907.178393448015-8907.178393447999-8907.178393448205-8907.178393448075-8907.178393448061-8907.178393448061-8907.178393448226-8907.178393448259ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 -7.448964316275 -7.4489643162750001 0 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 -33560.761446558608 -33560.761446558608 3.90239e-15 0 -33560.761446558608-33560.761446558608-33560.761446558608-33560.761446558528-33560.761446558528-33560.761446558528-33560.761446558528-33560.761446558499-33560.761446558645-33560.761446558645-33560.761446558667-33560.761446558667-33560.761446558667-33560.761446558667-33560.761446558718-33560.761446558528-33560.761446558674-33560.761446558601-33560.761446558572-33560.761446558645-33560.761446558645-33560.761446558514-33560.761446558572-33560.761446558587-33560.761446558652-33560.761446558550-33560.761446558587-33560.761446558652-33560.761446558550-33560.761446558587-33560.761446558652-33560.761446558652-33560.761446558550-33560.761446558645-33560.761446558645-33560.761446558623-33560.761446558477ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 -13847.754838320039 -13847.754838320036 3.54662e-15 0 -13847.754838320039-13847.754838320039-13847.754838320039-13847.754838320032-13847.754838320032-13847.754838320032-13847.754838320032-13847.754838320026-13847.754838320021-13847.754838320048-13847.754838320014-13847.754838320014-13847.754838320014-13847.754838320014-13847.754838320008-13847.754838320052-13847.754838320066-13847.754838320037-13847.754838320046-13847.754838319986-13847.754838320065-13847.754838320005-13847.754838320008-13847.754838320039-13847.754838320036-13847.754838320037-13847.754838320039-13847.754838320036-13847.754838320037-13847.754838320039-13847.754838320036-13847.754838320036-13847.754838320026-13847.754838320045-13847.754838320045-13847.754838320052-13847.754838320054ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 -32034.920390459069 -32034.920390459079 4.54252e-15 0 -32034.920390459069-32034.920390459069-32034.920390459069-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459054-32034.920390459134-32034.920390459109-32034.920390459058-32034.920390459200-32034.920390459200-32034.920390459200-32034.920390459200-32034.920390459225-32034.920390459018-32034.920390459079-32034.920390459141-32034.920390459065-32034.920390459196-32034.920390459170-32034.920390459160-32034.920390459083-32034.920390458963-32034.920390459105-32034.920390459054-32034.920390458963-32034.920390459105-32034.920390459054-32034.920390458963-32034.920390459105-32034.920390459105-32034.920390459123-32034.920390459079-32034.920390459079-32034.920390459043-32034.920390459036ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 -199.838235999813 -199.838235999814 2.00535e-14 0 -199.838235999813-199.838235999813-199.838235999813-199.838235999815-199.838235999815-199.838235999815-199.838235999815-199.838235999817-199.838235999815-199.838235999814-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999815-199.838235999815-199.838235999815-199.838235999814-199.838235999815-199.838235999812-199.838235999813-199.838235999812-199.838235999814-199.838235999814-199.838235999812-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999814-199.838235999812-199.838235999813-199.838235999814-199.838235999814-199.838235999815-199.838235999815ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 -1148.426745992361 -1148.426745992359 4.35572e-15 0 -1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992354-1148.426745992359-1148.426745992364-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992361-1148.426745992358-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992361-1148.426745992356-1148.426745992364-1148.426745992358-1148.426745992357-1148.426745992362-1148.426745992357-1148.426745992356-1148.426745992362-1148.426745992357-1148.426745992356-1148.426745992362-1148.426745992357-1148.426745992357-1148.426745992357-1148.426745992355-1148.426745992355-1148.426745992357-1148.426745992359ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 -7.280764062212 -7.2807640622119996 0 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 -54.324392743876 -54.324392743875997 0 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 -162.164361900047 -162.16436190004799 6.13427e-15 0 -162.164361900047-162.164361900047-162.164361900047-162.164361900049-162.164361900048-162.164361900049-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900047-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900047-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048-162.164361900048ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 -3788.706944734586 -3788.7069447345921 4.68106e-15 0 -3788.706944734586-3788.706944734586-3788.706944734586-3788.706944734588-3788.706944734597-3788.706944734588-3788.706944734589-3788.706944734592-3788.706944734593-3788.706944734593-3788.706944734584-3788.706944734584-3788.706944734592-3788.706944734592-3788.706944734584-3788.706944734583-3788.706944734596-3788.706944734596-3788.706944734608-3788.706944734595-3788.706944734601-3788.706944734589-3788.706944734589-3788.706944734588-3788.706944734599-3788.706944734605-3788.706944734588-3788.706944734599-3788.706944734592-3788.706944734588-3788.706944734601-3788.706944734608-3788.706944734586-3788.706944734610-3788.706944734610-3788.706944734598-3788.706944734598ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 -9285.360557295497 -9285.360557295493 2.93848e-15 0 -9285.360557295497-9285.360557295497-9285.360557295497-9285.360557295486-9285.360557295486-9285.360557295486-9285.360557295504-9285.360557295504-9285.360557295488-9285.360557295480-9285.360557295477-9285.360557295477-9285.360557295477-9285.360557295477-9285.360557295475-9285.360557295498-9285.360557295502-9285.360557295502-9285.360557295509-9285.360557295478-9285.360557295491-9285.360557295493-9285.360557295502-9285.360557295506-9285.360557295466-9285.360557295488-9285.360557295506-9285.360557295504-9285.360557295493-9285.360557295506-9285.360557295469-9285.360557295497-9285.360557295495-9285.360557295482-9285.360557295482-9285.360557295511-9285.360557295497ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 -128.784840363444 -128.784840363445 7.7242e-15 0 -128.784840363444-128.784840363444-128.784840363444-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363444-128.784840363444-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363444-128.784840363445-128.784840363445-128.784840363445-128.784840363445-128.784840363445ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 -1507.584369129009 -1507.584369129009 3.31804e-15 0 -1507.584369129009-1507.584369129009-1507.584369129009-1507.584369129006-1507.584369129006-1507.584369129006-1507.584369129006-1507.584369129005-1507.584369129011-1507.584369129012-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129008-1507.584369129010-1507.584369129014-1507.584369129014-1507.584369129013-1507.584369129012-1507.584369129010-1507.584369129010-1507.584369129009-1507.584369129007-1507.584369129009-1507.584369129009-1507.584369129007-1507.584369129009-1507.584369129009-1507.584369129007-1507.584369129009-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129008-1507.584369129009-1507.584369129013ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 -32781.062987846963 -32781.062987846984 5.32695e-15 0 -32781.062987846963-32781.062987846963-32781.062987846963-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846999-32781.062987846970-32781.062987846919-32781.062987846992-32781.062987846897-32781.062987846897-32781.062987846897-32781.062987846897-32781.062987846948-32781.062987846941-32781.062987846948-32781.062987846948-32781.062987847101-32781.062987847050-32781.062987847101-32781.062987847101-32781.062987846934-32781.062987847006-32781.062987846955-32781.062987847159-32781.062987847006-32781.062987846955-32781.062987847159-32781.062987847006-32781.062987846955-32781.062987846955-32781.062987847021-32781.062987847014-32781.062987847014-32781.062987846984-32781.062987847123ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 -26324.227023421838 -26324.227023421845 3.59317e-15 0 -26324.227023421838-26324.227023421838-26324.227023421838-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421881-26324.227023421794-26324.227023421914-26324.227023421834-26324.227023421834-26324.227023421834-26324.227023421834-26324.227023421830-26324.227023421834-26324.227023421925-26324.227023421819-26324.227023421838-26324.227023421881-26324.227023421838-26324.227023421838-26324.227023421852-26324.227023421845-26324.227023421940-26324.227023421910-26324.227023421845-26324.227023421940-26324.227023421910-26324.227023421845-26324.227023421940-26324.227023421940-26324.227023421823-26324.227023421838-26324.227023421838-26324.227023421838-26324.227023421940ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 -74.916452218172 -74.916452218171997 0 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 -16293.593739778924 -16293.593739778946 5.13536e-15 0 -16293.593739778929-16293.593739778929-16293.593739778929-16293.593739778957-16293.593739778957-16293.593739778957-16293.593739778957-16293.593739778922-16293.593739778929-16293.593739778929-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778888-16293.593739778902-16293.593739778906-16293.593739778962-16293.593739778982-16293.593739778975-16293.593739778931-16293.593739778944-16293.593739778917-16293.593739778920-16293.593739778993-16293.593739778946-16293.593739778984-16293.593739778993-16293.593739778946-16293.593739778984-16293.593739778993-16293.593739778946-16293.593739778946-16293.593739778982-16293.593739778948-16293.593739778948-16293.593739778862-16293.593739778971ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 -341.025422074612 -341.02542207461198 6.00062e-15 0 -341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074611-341.025422074614-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074614-341.025422074612-341.025422074612-341.025422074611-341.025422074612-341.025422074613-341.025422074611-341.025422074611-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074611-341.025422074612-341.025422074612-341.025422074611-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074611ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 -25009.637645804374 -25009.637645804349 3.63658e-15 0 -25009.637645804440-25009.637645804440-25009.637645804440-25009.637645804349-25009.637645804349-25009.637645804349-25009.637645804349-25009.637645804396-25009.637645804341-25009.637645804378-25009.637645804301-25009.637645804301-25009.637645804301-25009.637645804301-25009.637645804287-25009.637645804374-25009.637645804334-25009.637645804334-25009.637645804287-25009.637645804294-25009.637645804432-25009.637645804378-25009.637645804403-25009.637645804400-25009.637645804327-25009.637645804411-25009.637645804400-25009.637645804327-25009.637645804411-25009.637645804400-25009.637645804327-25009.637645804327-25009.637645804338-25009.637645804356-25009.637645804356-25009.637645804352-25009.637645804429ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 -19523.620036653581 -19523.62003665356 7.63983e-15 0 -19523.620036653581-19523.620036653581-19523.620036653581-19523.620036653585-19523.620036653585-19523.620036653585-19523.620036653585-19523.620036653574-19523.620036653530-19523.620036653530-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653570-19523.620036653563-19523.620036653560-19523.620036653560-19523.620036653560-19523.620036653530-19523.620036653541-19523.620036653552-19523.620036653552-19523.620036653505-19523.620036653519-19523.620036653629-19523.620036653523-19523.620036653519-19523.620036653629-19523.620036653523-19523.620036653519-19523.620036653629-19523.620036653629-19523.620036653563-19523.620036653549-19523.620036653549-19523.620036653410-19523.620036653505ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 -4937.941493761939 -4937.9414937619304 3.6837e-15 0 -4937.941493761939-4937.941493761939-4937.941493761939-4937.941493761925-4937.941493761925-4937.941493761925-4937.941493761925-4937.941493761933-4937.941493761945-4937.941493761949-4937.941493761930-4937.941493761930-4937.941493761930-4937.941493761930-4937.941493761920-4937.941493761939-4937.941493761925-4937.941493761925-4937.941493761930-4937.941493761942-4937.941493761920-4937.941493761936-4937.941493761929-4937.941493761946-4937.941493761914-4937.941493761930-4937.941493761946-4937.941493761914-4937.941493761930-4937.941493761946-4937.941493761914-4937.941493761914-4937.941493761941-4937.941493761914-4937.941493761914-4937.941493761932-4937.941493761945ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 -9651.249736044852 -9651.2497360448833 6.78499e-15 0 -9651.249736044852-9651.249736044852-9651.249736044852-9651.249736044896-9651.249736044896-9651.249736044896-9651.249736044896-9651.249736044869-9651.249736044818-9651.249736044845-9651.249736044898-9651.249736044898-9651.249736044898-9651.249736044898-9651.249736044902-9651.249736044883-9651.249736044887-9651.249736044887-9651.249736044860-9651.249736044863-9651.249736044869-9651.249736044860-9651.249736044874-9651.249736044867-9651.249736044900-9651.249736044852-9651.249736044867-9651.249736044900-9651.249736044852-9651.249736044867-9651.249736044900-9651.249736044900-9651.249736044882-9651.249736044896-9651.249736044896-9651.249736044909-9651.249736044871ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 -20670.502303047491 -20670.502303047506 4.92796e-15 0 -20670.502303047491-20670.502303047491-20670.502303047491-20670.502303047484-20670.502303047484-20670.502303047484-20670.502303047484-20670.502303047590-20670.502303047506-20670.502303047524-20670.502303047531-20670.502303047531-20670.502303047531-20670.502303047531-20670.502303047480-20670.502303047491-20670.502303047535-20670.502303047535-20670.502303047404-20670.502303047469-20670.502303047477-20670.502303047575-20670.502303047513-20670.502303047502-20670.502303047513-20670.502303047462-20670.502303047502-20670.502303047513-20670.502303047462-20670.502303047502-20670.502303047513-20670.502303047513-20670.502303047488-20670.502303047513-20670.502303047513-20670.502303047535-20670.502303047539ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 -8895.969300207891 -8895.9693002079057 2.04473e-15 0 -8895.969300207891-8895.969300207891-8895.969300207891-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207924-8895.969300207918-8895.969300207917-8895.969300207917-8895.969300207909-8895.969300207909-8895.969300207909-8895.969300207909-8895.969300207924-8895.969300207920-8895.969300207913-8895.969300207913-8895.969300207906-8895.969300207906-8895.969300207920-8895.969300207904-8895.969300207902-8895.969300207900-8895.969300207900-8895.969300207897-8895.969300207900-8895.969300207900-8895.969300207897-8895.969300207900-8895.969300207900-8895.969300207900-8895.969300207908-8895.969300207895-8895.969300207895-8895.969300207908-8895.969300207906ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 -16995.855824396451 -16995.855824396451 2.56861e-15 0 -16995.855824396451-16995.855824396451-16995.855824396451-16995.855824396433-16995.855824396433-16995.855824396433-16995.855824396433-16995.855824396451-16995.855824396454-16995.855824396443-16995.855824396440-16995.855824396440-16995.855824396440-16995.855824396440-16995.855824396433-16995.855824396494-16995.855824396469-16995.855824396469-16995.855824396480-16995.855824396473-16995.855824396458-16995.855824396480-16995.855824396454-16995.855824396494-16995.855824396433-16995.855824396465-16995.855824396494-16995.855824396433-16995.855824396465-16995.855824396494-16995.855824396433-16995.855824396433-16995.855824396447-16995.855824396443-16995.855824396443-16995.855824396487-16995.855824396451ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 -27028.459891878771 -27028.459891878836 4.03794e-15 0 -27028.459891878771-27028.459891878771-27028.459891878771-27028.459891878789-27028.459891878789-27028.459891878789-27028.459891878789-27028.459891878785-27028.459891878760-27028.459891878836-27028.459891878876-27028.459891878876-27028.459891878876-27028.459891878876-27028.459891878807-27028.459891878862-27028.459891878818-27028.459891878818-27028.459891878862-27028.459891878763-27028.459891878902-27028.459891878902-27028.459891878898-27028.459891878836-27028.459891878934-27028.459891878803-27028.459891878836-27028.459891878934-27028.459891878803-27028.459891878836-27028.459891878934-27028.459891878934-27028.459891878760-27028.459891878847-27028.459891878847-27028.459891878880-27028.459891878945ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 -14723.104398983784 -14723.10439898378 2.10029e-15 0 -14723.104398983784-14723.104398983784-14723.104398983784-14723.104398983780-14723.104398983780-14723.104398983780-14723.104398983780-14723.104398983773-14723.104398983773-14723.104398983794-14723.104398983776-14723.104398983776-14723.104398983776-14723.104398983776-14723.104398983785-14723.104398983764-14723.104398983780-14723.104398983767-14723.104398983764-14723.104398983789-14723.104398983780-14723.104398983798-14723.104398983769-14723.104398983784-14723.104398983796-14723.104398983764-14723.104398983784-14723.104398983796-14723.104398983764-14723.104398983784-14723.104398983796-14723.104398983796-14723.104398983789-14723.104398983749-14723.104398983749-14723.104398983778-14723.104398983771ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 -2936.319637163677 -2936.3196371636768 3.40714e-15 0 -2936.319637163677-2936.319637163677-2936.319637163677-2936.319637163668-2936.319637163668-2936.319637163668-2936.319637163668-2936.319637163680-2936.319637163675-2936.319637163677-2936.319637163680-2936.319637163680-2936.319637163680-2936.319637163680-2936.319637163678-2936.319637163680-2936.319637163680-2936.319637163680-2936.319637163679-2936.319637163680-2936.319637163678-2936.319637163674-2936.319637163674-2936.319637163675-2936.319637163674-2936.319637163680-2936.319637163675-2936.319637163674-2936.319637163680-2936.319637163675-2936.319637163674-2936.319637163674-2936.319637163672-2936.319637163687-2936.319637163687-2936.319637163682-2936.319637163684ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 -15779.783125021524 -15779.783125021488 4.84148e-15 0 -15779.783125021524-15779.783125021524-15779.783125021524-15779.783125021520-15779.783125021520-15779.783125021520-15779.783125021520-15779.783125021500-15779.783125021468-15779.783125021482-15779.783125021468-15779.783125021468-15779.783125021468-15779.783125021468-15779.783125021442-15779.783125021522-15779.783125021482-15779.783125021411-15779.783125021488-15779.783125021469-15779.783125021480-15779.783125021442-15779.783125021502-15779.783125021511-15779.783125021497-15779.783125021471-15779.783125021511-15779.783125021497-15779.783125021471-15779.783125021511-15779.783125021497-15779.783125021497-15779.783125021449-15779.783125021449-15779.783125021449-15779.783125021515-15779.783125021473ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 -4682.991529519688 -4682.9915295196797 4.27267e-15 0 -4682.991529519688-4682.991529519688-4682.991529519688-4682.991529519676-4682.991529519676-4682.991529519676-4682.991529519676-4682.991529519682-4682.991529519693-4682.991529519660-4682.991529519680-4682.991529519680-4682.991529519680-4682.991529519680-4682.991529519686-4682.991529519676-4682.991529519680-4682.991529519680-4682.991529519698-4682.991529519675-4682.991529519673-4682.991529519674-4682.991529519688-4682.991529519684-4682.991529519688-4682.991529519680-4682.991529519684-4682.991529519688-4682.991529519680-4682.991529519684-4682.991529519688-4682.991529519688-4682.991529519675-4682.991529519693-4682.991529519693-4682.991529519680-4682.991529519677ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 -21819.776384259414 -21819.776384259443 3.83476e-15 0 -21819.776384259414-21819.776384259414-21819.776384259414-21819.776384259458-21819.776384259458-21819.776384259527-21819.776384259527-21819.776384259487-21819.776384259421-21819.776384259443-21819.776384259389-21819.776384259389-21819.776384259389-21819.776384259389-21819.776384259429-21819.776384259461-21819.776384259483-21819.776384259483-21819.776384259389-21819.776384259432-21819.776384259436-21819.776384259472-21819.776384259454-21819.776384259447-21819.776384259403-21819.776384259389-21819.776384259447-21819.776384259480-21819.776384259389-21819.776384259447-21819.776384259480-21819.776384259440-21819.776384259399-21819.776384259494-21819.776384259494-21819.776384259403-21819.776384259447ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 -4438.882360361475 -4438.8823603614846 5.5321e-15 0 -4438.882360361475-4438.882360361475-4438.882360361475-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361460-4438.882360361501-4438.882360361486-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361485-4438.882360361496-4438.882360361475-4438.882360361475-4438.882360361475-4438.882360361476-4438.882360361497-4438.882360361494-4438.882360361479-4438.882360361491-4438.882360361469-4438.882360361491-4438.882360361470-4438.882360361469-4438.882360361491-4438.882360361470-4438.882360361469-4438.882360361491-4438.882360361491-4438.882360361500-4438.882360361478-4438.882360361478-4438.882360361476-4438.882360361497ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 -398.093297681921 -398.093297681921 4.99762e-15 0 -398.093297681921-398.093297681921-398.093297681921-398.093297681920-398.093297681920-398.093297681920-398.093297681920-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681922-398.093297681923-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 -6310.230407621436 -6310.230407621435 5.33282e-15 0 -6310.230407621436-6310.230407621436-6310.230407621436-6310.230407621415-6310.230407621415-6310.230407621415-6310.230407621415-6310.230407621435-6310.230407621421-6310.230407621446-6310.230407621439-6310.230407621439-6310.230407621439-6310.230407621439-6310.230407621430-6310.230407621426-6310.230407621436-6310.230407621436-6310.230407621412-6310.230407621424-6310.230407621437-6310.230407621401-6310.230407621438-6310.230407621424-6310.230407621438-6310.230407621420-6310.230407621424-6310.230407621438-6310.230407621420-6310.230407621424-6310.230407621438-6310.230407621438-6310.230407621433-6310.230407621418-6310.230407621418-6310.230407621445-6310.230407621444ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 -758.665287388325 -758.66528738832596 5.24479e-15 0 -758.665287388325-758.665287388325-758.665287388325-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388326-758.665287388329-758.665287388330-758.665287388330-758.665287388330-758.665287388330-758.665287388329-758.665287388326-758.665287388326-758.665287388326-758.665287388327-758.665287388329-758.665287388324-758.665287388324-758.665287388329-758.665287388324-758.665287388329-758.665287388325-758.665287388324-758.665287388329-758.665287388325-758.665287388324-758.665287388329-758.665287388329-758.665287388326-758.665287388329-758.665287388329-758.665287388326-758.665287388326ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 -2401.120959563841 -2401.120959563842 5.4923e-15 0 -2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563841-2401.120959563839-2401.120959563844-2401.120959563841-2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563852-2401.120959563840-2401.120959563848-2401.120959563848-2401.120959563855-2401.120959563839-2401.120959563839-2401.120959563844-2401.120959563836-2401.120959563842-2401.120959563844-2401.120959563847-2401.120959563842-2401.120959563844-2401.120959563847-2401.120959563842-2401.120959563844-2401.120959563844-2401.120959563844-2401.120959563839-2401.120959563839-2401.120959563833-2401.120959563840ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 -289.360567005378 -289.36056700537802 3.53601e-15 0 -289.360567005378-289.360567005378-289.360567005378-289.360567005377-289.360567005377-289.360567005377-289.360567005377-289.360567005379-289.360567005379-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005379-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005378-289.360567005379-289.360567005378ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 -10038.122558654788 -10038.122558654797 7.61074e-15 0 -10038.122558654788-10038.122558654788-10038.122558654788-10038.122558654784-10038.122558654784-10038.122558654784-10038.122558654784-10038.122558654839-10038.122558654804-10038.122558654779-10038.122558654819-10038.122558654819-10038.122558654819-10038.122558654819-10038.122558654793-10038.122558654874-10038.122558654803-10038.122558654803-10038.122558654773-10038.122558654801-10038.122558654797-10038.122558654808-10038.122558654797-10038.122558654841-10038.122558654783-10038.122558654797-10038.122558654841-10038.122558654783-10038.122558654797-10038.122558654841-10038.122558654783-10038.122558654783-10038.122558654815-10038.122558654795-10038.122558654795-10038.122558654804-10038.122558654823ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 -6019.814831869649 -6019.8148318696412 5.28792e-15 0 -6019.814831869649-6019.814831869649-6019.814831869649-6019.814831869626-6019.814831869626-6019.814831869626-6019.814831869626-6019.814831869638-6019.814831869649-6019.814831869658-6019.814831869667-6019.814831869667-6019.814831869667-6019.814831869667-6019.814831869666-6019.814831869642-6019.814831869641-6019.814831869641-6019.814831869621-6019.814831869645-6019.814831869638-6019.814831869631-6019.814831869638-6019.814831869649-6019.814831869629-6019.814831869655-6019.814831869649-6019.814831869629-6019.814831869655-6019.814831869649-6019.814831869629-6019.814831869629-6019.814831869639-6019.814831869609-6019.814831869609-6019.814831869637-6019.814831869641ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 -3129.388218546485 -3129.3882185464881 3.48756e-15 0 -3129.388218546485-3129.388218546485-3129.388218546485-3129.388218546487-3129.388218546487-3129.388218546487-3129.388218546487-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546489-3129.388218546490-3129.388218546490-3129.388218546492-3129.388218546492-3129.388218546497-3129.388218546488-3129.388218546477-3129.388218546486-3129.388218546484-3129.388218546493-3129.388218546484-3129.388218546499-3129.388218546493-3129.388218546484-3129.388218546499-3129.388218546493-3129.388218546484-3129.388218546484-3129.388218546497-3129.388218546488-3129.388218546488-3129.388218546481-3129.388218546486ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 -14795.474901677364 -14795.474901677364 5.16358e-15 0 -14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677364-14795.474901677369-14795.474901677408-14795.474901677360-14795.474901677377-14795.474901677377-14795.474901677377-14795.474901677377-14795.474901677353-14795.474901677437-14795.474901677369-14795.474901677369-14795.474901677404-14795.474901677328-14795.474901677328-14795.474901677406-14795.474901677346-14795.474901677357-14795.474901677408-14795.474901677288-14795.474901677357-14795.474901677408-14795.474901677288-14795.474901677357-14795.474901677408-14795.474901677408-14795.474901677411-14795.474901677364-14795.474901677364-14795.474901677413-14795.474901677437ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 -11229.649115708382 -11229.649115708382 2.91566e-15 0 -11229.649115708382-11229.649115708382-11229.649115708382-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708395-11229.649115708373-11229.649115708378-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708380-11229.649115708415-11229.649115708382-11229.649115708369-11229.649115708393-11229.649115708415-11229.649115708360-11229.649115708386-11229.649115708391-11229.649115708404-11229.649115708367-11229.649115708404-11229.649115708404-11229.649115708367-11229.649115708404-11229.649115708404-11229.649115708367-11229.649115708367-11229.649115708389-11229.649115708382-11229.649115708382-11229.649115708366-11229.649115708375ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 -4206.714144398905 -4206.7141443988921 5.18882e-15 0 -4206.714144398905-4206.714144398905-4206.714144398905-4206.714144398894-4206.714144398894-4206.714144398894-4206.714144398894-4206.714144398882-4206.714144398897-4206.714144398871-4206.714144398870-4206.714144398870-4206.714144398870-4206.714144398870-4206.714144398878-4206.714144398892-4206.714144398886-4206.714144398886-4206.714144398875-4206.714144398887-4206.714144398899-4206.714144398888-4206.714144398888-4206.714144398901-4206.714144398904-4206.714144398883-4206.714144398901-4206.714144398904-4206.714144398883-4206.714144398901-4206.714144398904-4206.714144398904-4206.714144398886-4206.714144398898-4206.714144398898-4206.714144398892-4206.714144398884ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 -6614.277191170443 -6614.2771911704322 2.7501e-15 0 -6614.277191170443-6614.277191170443-6614.277191170443-6614.277191170440-6614.277191170440-6614.277191170440-6614.277191170440-6614.277191170448-6614.277191170449-6614.277191170414-6614.277191170432-6614.277191170432-6614.277191170432-6614.277191170432-6614.277191170420-6614.277191170435-6614.277191170423-6614.277191170423-6614.277191170433-6614.277191170442-6614.277191170429-6614.277191170425-6614.277191170421-6614.277191170419-6614.277191170421-6614.277191170436-6614.277191170419-6614.277191170421-6614.277191170436-6614.277191170419-6614.277191170421-6614.277191170421-6614.277191170427-6614.277191170428-6614.277191170428-6614.277191170430-6614.277191170432ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 -24362.665311390039 -24362.665311389967 5.22641e-15 0 -24362.665311390039-24362.665311390039-24362.665311390039-24362.665311389952-24362.665311389952-24362.665311389952-24362.665311389952-24362.665311389999-24362.665311389934-24362.665311389999-24362.665311389959-24362.665311389959-24362.665311389959-24362.665311389959-24362.665311390021-24362.665311390025-24362.665311390039-24362.665311390039-24362.665311390010-24362.665311389908-24362.665311389908-24362.665311390094-24362.665311390010-24362.665311390025-24362.665311389967-24362.665311389930-24362.665311390025-24362.665311389967-24362.665311389930-24362.665311390025-24362.665311389967-24362.665311389967-24362.665311389930-24362.665311389919-24362.665311389919-24362.665311389959-24362.665311389879ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 -849.069869775765 -849.06986977576503 7.09647e-15 0 -849.069869775765-849.069869775765-849.069869775765-849.069869775769-849.069869775769-849.069869775769-849.069869775769-849.069869775766-849.069869775771-849.069869775768-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775765-849.069869775765-849.069869775763-849.069869775763-849.069869775767-849.069869775766-849.069869775766-849.069869775767-849.069869775765-849.069869775765-849.069869775765-849.069869775767-849.069869775765-849.069869775765-849.069869775767-849.069869775765-849.069869775765-849.069869775765-849.069869775768-849.069869775769-849.069869775769-849.069869775769-849.069869775766ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 -18964.980392422782 -18964.980392422716 3.45287e-15 0 -18964.980392422782-18964.980392422782-18964.980392422782-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422716-18964.980392422720-18964.980392422756-18964.980392422680-18964.980392422680-18964.980392422680-18964.980392422680-18964.980392422694-18964.980392422727-18964.980392422709-18964.980392422709-18964.980392422662-18964.980392422738-18964.980392422738-18964.980392422676-18964.980392422742-18964.980392422738-18964.980392422713-18964.980392422691-18964.980392422738-18964.980392422713-18964.980392422691-18964.980392422738-18964.980392422713-18964.980392422713-18964.980392422724-18964.980392422713-18964.980392422713-18964.980392422742-18964.980392422742ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 -12943.673231341332 -12943.673231341301 6.3239e-15 0 -12943.673231341332-12943.673231341332-12943.673231341332-12943.673231341296-12943.673231341296-12943.673231341296-12943.673231341296-12943.673231341256-12943.673231341279-12943.673231341330-12943.673231341261-12943.673231341261-12943.673231341261-12943.673231341261-12943.673231341265-12943.673231341312-12943.673231341352-12943.673231341352-12943.673231341321-12943.673231341310-12943.673231341310-12943.673231341219-12943.673231341276-12943.673231341301-12943.673231341327-12943.673231341290-12943.673231341301-12943.673231341327-12943.673231341290-12943.673231341301-12943.673231341327-12943.673231341327-12943.673231341312-12943.673231341230-12943.673231341230-12943.673231341305-12943.673231341247ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 -25598.130377186080 -25598.130377186073 4.40569e-15 0 -25598.130377186080-25598.130377186080-25598.130377186080-25598.130377186077-25598.130377186044-25598.130377186033-25598.130377186073-25598.130377186091-25598.130377186022-25598.130377185971-25598.130377186080-25598.130377186080-25598.130377186080-25598.130377186080-25598.130377186062-25598.130377186080-25598.130377186069-25598.130377186106-25598.130377186109-25598.130377186120-25598.130377186055-25598.130377186073-25598.130377186037-25598.130377186077-25598.130377186011-25598.130377186004-25598.130377186077-25598.130377185986-25598.130377186098-25598.130377186077-25598.130377185986-25598.130377185960-25598.130377186040-25598.130377186044-25598.130377186044-25598.130377185978-25598.130377186015ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 -941.660675122609 -941.66067512260895 3.25971e-15 0 -941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122612-941.660675122610-941.660675122610-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122608-941.660675122611-941.660675122610-941.660675122610-941.660675122607-941.660675122610-941.660675122610-941.660675122608-941.660675122611-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122609-941.660675122610-941.660675122610-941.660675122610-941.660675122608ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 -15283.018032218348 -15283.018032218375 4.52277e-15 0 -15283.018032218348-15283.018032218348-15283.018032218348-15283.018032218375-15283.018032218375-15283.018032218375-15283.018032218375-15283.018032218411-15283.018032218330-15283.018032218373-15283.018032218444-15283.018032218444-15283.018032218444-15283.018032218444-15283.018032218431-15283.018032218335-15283.018032218373-15283.018032218373-15283.018032218328-15283.018032218393-15283.018032218419-15283.018032218370-15283.018032218381-15283.018032218411-15283.018032218370-15283.018032218375-15283.018032218411-15283.018032218370-15283.018032218375-15283.018032218411-15283.018032218370-15283.018032218370-15283.018032218413-15283.018032218377-15283.018032218377-15283.018032218342-15283.018032218331ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 -5307.534782330825 -5307.5347823308284 3.08446e-15 0 -5307.534782330825-5307.534782330825-5307.534782330825-5307.534782330840-5307.534782330840-5307.534782330845-5307.534782330845-5307.534782330835-5307.534782330838-5307.534782330828-5307.534782330832-5307.534782330832-5307.534782330832-5307.534782330832-5307.534782330827-5307.534782330833-5307.534782330832-5307.534782330830-5307.534782330819-5307.534782330826-5307.534782330828-5307.534782330818-5307.534782330819-5307.534782330827-5307.534782330835-5307.534782330819-5307.534782330827-5307.534782330835-5307.534782330835-5307.534782330827-5307.534782330836-5307.534782330819-5307.534782330828-5307.534782330828-5307.534782330828-5307.534782330837-5307.534782330818ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 -3333.557345854181 -3333.5573458541912 7.50283e-15 0 -3333.557345854181-3333.557345854181-3333.557345854181-3333.557345854196-3333.557345854196-3333.557345854196-3333.557345854196-3333.557345854207-3333.557345854205-3333.557345854195-3333.557345854192-3333.557345854192-3333.557345854192-3333.557345854192-3333.557345854188-3333.557345854199-3333.557345854190-3333.557345854190-3333.557345854193-3333.557345854198-3333.557345854181-3333.557345854187-3333.557345854191-3333.557345854168-3333.557345854196-3333.557345854173-3333.557345854168-3333.557345854196-3333.557345854173-3333.557345854168-3333.557345854196-3333.557345854196-3333.557345854166-3333.557345854181-3333.557345854181-3333.557345854185-3333.557345854186ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 -13395.794054369167 -13395.79405436918 2.3084e-15 0 -13395.794054369167-13395.794054369167-13395.794054369167-13395.794054369157-13395.794054369157-13395.794054369157-13395.794054369157-13395.794054369164-13395.794054369204-13395.794054369182-13395.794054369180-13395.794054369180-13395.794054369180-13395.794054369180-13395.794054369211-13395.794054369164-13395.794054369193-13395.794054369188-13395.794054369195-13395.794054369182-13395.794054369202-13395.794054369200-13395.794054369184-13395.794054369204-13395.794054369164-13395.794054369166-13395.794054369204-13395.794054369164-13395.794054369166-13395.794054369204-13395.794054369164-13395.794054369164-13395.794054369204-13395.794054369191-13395.794054369191-13395.794054369155-13395.794054369166ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 -1699.535304184783 -1699.5353041847841 2.94329e-15 0 -1699.535304184783-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184786-1699.535304184786-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184784-1699.535304184783-1699.535304184782-1699.535304184782-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184786-1699.535304184782-1699.535304184785-1699.535304184782-1699.535304184779-1699.535304184785-1699.535304184782-1699.535304184779-1699.535304184785-1699.535304184782-1699.535304184782-1699.535304184785-1699.535304184784-1699.535304184784-1699.535304184782-1699.535304184781ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 -3536.662607697585 -3536.6626076975831 5.65756e-15 0 -3536.662607697585-3536.662607697585-3536.662607697585-3536.662607697580-3536.662607697580-3536.662607697580-3536.662607697580-3536.662607697579-3536.662607697578-3536.662607697596-3536.662607697583-3536.662607697583-3536.662607697583-3536.662607697583-3536.662607697580-3536.662607697596-3536.662607697589-3536.662607697589-3536.662607697563-3536.662607697583-3536.662607697589-3536.662607697585-3536.662607697588-3536.662607697578-3536.662607697588-3536.662607697569-3536.662607697578-3536.662607697588-3536.662607697569-3536.662607697578-3536.662607697588-3536.662607697588-3536.662607697589-3536.662607697594-3536.662607697594-3536.662607697583-3536.662607697582ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 -37.799871796427 -37.799871796425997 2.65045e-14 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796427-37.799871796427-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796426-37.799871796427-37.799871796426-37.799871796426-37.799871796426-37.799871796427-37.799871796427-37.799871796426-37.799871796426ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 -37.758721798835 -37.758721798834998 0 0 -37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835-37.758721798835ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 -37.801438870459 -37.801438870459002 0 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 -24.171954774816 -24.171954774816001 0 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 -23.517790822114 -23.517790822114002 0 0 -23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114-23.517790822114ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 -23.437623684262 -23.437623684262 0 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 -0.499999999830 -0.49999999982999999 0 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 -1.399307796698 -1.3993077966980001 0 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 -1.336212351224 -1.3362123512240001 0 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 -1.416270865184 -1.4162708651839999 0 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_4.inp 35 1.0e-12 -1.344280962964 -1.344280962964 0 0 -1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964-1.344280962964ATOM/regtest-2/He_4.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 -1.408879880895 -1.408879880907 0 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 -19602.261685089714 -19602.261685089805 6.31005e-15 0 -19602.261685089714-19602.261685089714-19602.261685089714-19602.261685089856-19602.261685089838-19602.261685089794-19602.261685089761-19602.261685089783-19602.261685089921-19602.261685089929-19602.261685089834-19602.261685089834-19602.261685089834-19602.261685089834-19602.261685089830-19602.261685089699-19602.261685089750-19602.261685089750-19602.261685089801-19602.261685089870-19602.261685089823-19602.261685089823-19602.261685089903-19602.261685089783-19602.261685089874-19602.261685089801-19602.261685089783-19602.261685089790-19602.261685089779-19602.261685089783-19602.261685089819-19602.261685089765-19602.261685089874-19602.261685089783-19602.261685089845-19602.261685089805-19602.261685089845ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 -15.9518066199 -15.951806619899999 0 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 -15.951806619855 -15.951806619855001 0 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 -15.9897774741 -15.9897774741 0 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 -25598.253318868672 -25598.253318868741 6.11108e-15 0 -25598.253318868672-25598.253318868672-25598.253318868672-25598.253318868723-25598.253318868723-25598.253318868796-25598.253318868661-25598.253318868788-25598.253318868759-25598.253318868792-25598.253318868818-25598.253318868818-25598.253318868818-25598.253318868818-25598.253318868759-25598.253318868807-25598.253318868759-25598.253318868752-25598.253318868898-25598.253318868679-25598.253318868785-25598.253318868708-25598.253318868694-25598.253318868741-25598.253318868843-25598.253318868759-25598.253318868741-25598.253318868716-25598.253318868694-25598.253318868741-25598.253318868694-25598.253318868708-25598.253318868763-25598.253318868690-25598.253318868690-25598.253318868658-25598.253318868781ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 -0.356859139125 -0.356859139125 0 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 -0.146531730136 -0.14653173013599999 0 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 -0.462506882641 -0.46250688264099998 0 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 -0.348633649362 -0.34863364936199998 0 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 -0.038182392054 -0.038182392054000001 0 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 -0.460470116001 -0.46047011600100002 0 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 -2.847630187388 -2.8476301873879999 0 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 -526.292493965897 -526.29249396589705 1.72812e-15 0 -526.292493965897-526.292493965897-526.292493965897-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897-526.292493965897ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 -2.841058209720 -2.8410582097199999 0 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 -24.243036046113001 -24.243036046113001 2.88695e-13 0 -24.243036046117-24.243036046117-24.243036046117-24.243036046116-24.243036046116-24.243036046116-24.243036046116-24.243036046112-24.243036046112-24.243036046119-24.243036046112-24.243036046112-24.243036046112-24.243036046112-24.243036046112-24.243036046108-24.243036046115-24.243036046115-24.243036046113-24.243036046120-24.243036046120-24.243036046111-24.243036046113-24.243036046108-24.243036046109-24.243036046114-24.243036046108-24.243036046109-24.243036046114-24.243036046108-24.243036046109-24.243036046109-24.243036046118-24.243036046116-24.243036046116-24.243036046112-24.243036046110ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 -2.838751324071 -2.8387513240710001 0 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 8.063992740899 8.0639927408989998 0 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-12 0.2059904548 0.2059904548 0 0 0.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.20599045480.2059904548ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-10 0.9482249258 0.94822492579999995 1.0546e-10 0 0.94822492580.94822492580.94822492580.94822492590.94822492580.94822492580.94822492580.94822492580.94822492580.94822492580.94822492590.94822492590.94822492590.94822492590.94822492580.94822492590.94822492580.94822492580.94822492580.94822492590.94822492580.94822492580.94822492580.94822492590.94822492580.94822492590.94822492590.94822492590.94822492590.94822492590.94822492580.94822492590.94822492590.94822492590.94822492590.94822492580.9482249258ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 -2.8616551247 -2.8616551246999999 0 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 -0.1875976021 -0.18759760210000001 0 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 -525.7615443522 -525.76154435219996 0 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 -37.642908568791 -37.642908568791 0 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 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -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 0.0006073242 0.00060732419999999997 0 0 0.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.00060732420.0006073242ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 -37.747721651890 -37.747721651889997 0 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 -37.728835366125 -37.728835366124997 0 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 -13.923782735900 -13.9237827359 0 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 -5.360945665362 -5.3609456653620002 0 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 -6.841350380260 -6.8413503802599998 0 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 -6.886838336582 -6.8868383365819996 0 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 0.0487762073 0.048790550299999999 0.000888721 0 0.04876303680.04876303680.04876303680.04879055030.04879055030.04879055030.04879055030.04879165530.04878967290.04879115840.04878986870.04878986870.04878986870.04878986870.04874745800.04874839170.04879090580.04879090580.04879106550.04879087190.04879087190.04879162890.04874823830.04879074970.04874718910.04879110590.04879074970.04874718910.04879110590.04879074970.04874718910.04874718910.04874773210.04879084870.04879084870.04879066020.0487912518ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 4.0e-05 0.0809227670 0.080922855000000002 1.33213e-05 0 0.08092273610.08092273610.08092273610.08092285500.08092285500.08092285500.08092285500.08092345690.08092324760.08092330760.08092332360.08092332360.08092332360.08092332360.08092343180.08092214750.08092240820.08092240820.08092362170.08092203150.08092203150.08092324740.08092205880.08092270540.08092186730.08092385800.08092270540.08092186730.08092385800.08092270540.08092186730.08092186730.08092372950.08092336790.08092336790.08092288720.0809217770ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 1.0e-07 0.0350327794 0.035032779299999997 3.99626e-08 0 0.03503277940.03503277940.03503277940.03503277970.03503277920.03503277920.03503277970.03503277960.03503277880.03503277950.03503277940.03503277940.03503277970.03503277970.03503277930.03503277930.03503277850.03503277850.03503277860.03503277860.03503277860.03503277790.03503277940.03503277870.03503277890.03503277920.03503277870.03503277890.03503277920.03503277870.03503277930.03503278010.03503277900.03503277930.03503277930.03503277880.0350327796ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 0.0002771652 0.00027716520000000002 0 0 0.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.00027716520.0002771652ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 0.0867738353 0.086773835199999996 2.65057e-08 0 0.08677383520.08677383520.08677383520.08677383530.08677383510.08677383520.08677383520.08677383520.08677383510.08677383540.08677383530.08677383530.08677383530.08677383530.08677383520.08677383750.08677383520.08677383520.08677383520.08677383520.08677383550.08677383530.08677383530.08677383540.08677383520.08677383510.08677383540.08677383520.08677383500.08677383540.08677383500.08677383500.08677383520.08677383530.08677383530.08677383540.0867738352ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 0.9385713054E-01 0.093857130550000001 4.2618e-10 0 0.9385713052E-010.9385713052E-010.9385713052E-010.9385713057E-010.9385713057E-010.9385713057E-010.9385713057E-010.9385713054E-010.9385713055E-010.9385713052E-010.9385713056E-010.9385713056E-010.9385713056E-010.9385713056E-010.9385713052E-010.9385713057E-010.9385713055E-010.9385713055E-010.9385713059E-010.9385713052E-010.9385713052E-010.9385713057E-010.9385713054E-010.9385713055E-010.9385713058E-010.9385713055E-010.9385713055E-010.9385713058E-010.9385713055E-010.9385713055E-010.9385713058E-010.9385713058E-010.9385713055E-010.9385713055E-010.9385713055E-010.9385713056E-010.9385713057E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 -5.362932801634 -5.3629328016339999 0 0 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 -5.362932801634 -5.3629328016339999 0 0 -5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634-5.362932801634ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 -14.882766372379 -14.882766372379001 0 0 -14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379-14.882766372379ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 -5.352864657647 -5.3528646576470003 0 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 -5.363886120380 -5.3638861203800001 0 0 -5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380-5.363886120380ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 -2.99616182900092 -2.9961618290009202 3.40905e-15 0 -2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 -5.82072731467941 -5.8207273146794103 1.67848e-15 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467942-5.82072731467942-5.82072731467941-5.82072731467942-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 -5.82159061359821 -5.8215906135982003 1.67823e-15 0 -5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 1.83327e-15 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 -5.81373413468792 -5.8137341346879197 1.83327e-15 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468793-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 -5.81281420275335 -5.8128142027533496 1.68076e-15 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 -8.55586246566686 -8.5558624656668592 1.03809e-15 0 -8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 -0.70875565358819 -0.70875565358819004 0 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 -0.71042952969308004 -0.71042952969308004 1.40647e-14 0 -0.71042952969309-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969309-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 -131.08636569540289 -131.08636569540289 1.51772e-15 0 -131.08636569540295-131.08636569540286-131.08636569540295-131.08636569540298-131.08636569540283-131.08636569540298-131.08636569540289-131.08636569540275-131.08636569540278-131.08636569540286-131.08636569540292-131.08636569540269-131.08636569540292-131.08636569540289-131.08636569540289-131.08636569540289-131.08636569540292-131.08636569540292-131.08636569540289-131.08636569540300-131.08636569540289-131.08636569540289-131.08636569540289-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540289-131.08636569540283-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540289-131.08636569540289-131.08636569540295-131.08636569540295DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 -131.07999322329658 -131.07999322329627 3.03558e-15 0 -131.07999322329658-131.07999322329627-131.07999322329658-131.07999322329619-131.07999322329658-131.07999322329619-131.07999322329658-131.07999322329641-131.07999322329647-131.07999322329619-131.07999322329616-131.07999322329647-131.07999322329616-131.07999322329664-131.07999322329667-131.07999322329664-131.07999322329616-131.07999322329616-131.07999322329619-131.07999322329616-131.07999322329624-131.07999322329619-131.07999322329619-131.07999322329658-131.07999322329664-131.07999322329661-131.07999322329621-131.07999322329616-131.07999322329616-131.07999322329621-131.07999322329664-131.07999322329664-131.07999322329624-131.07999322329661-131.07999322329658-131.07999322329627-131.07999322329655DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 -131.07520539767836 -131.07520539767845 8.67341e-16 0 -131.07520539767842-131.07520539767845-131.07520539767842-131.07520539767847-131.07520539767839-131.07520539767847-131.07520539767839-131.07520539767856-131.07520539767850-131.07520539767842-131.07520539767847-131.07520539767845-131.07520539767847-131.07520539767845-131.07520539767845-131.07520539767839-131.07520539767845-131.07520539767845-131.07520539767845-131.07520539767845-131.07520539767847-131.07520539767845-131.07520539767845-131.07520539767839-131.07520539767842-131.07520539767836-131.07520539767845-131.07520539767842-131.07520539767845-131.07520539767845-131.07520539767842-131.07520539767842-131.07520539767847-131.07520539767842-131.07520539767845-131.07520539767845-131.07520539767842DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 -131.07520539722631 -131.07520539722617 8.67341e-16 0 -131.07520539722623-131.07520539722609-131.07520539722623-131.07520539722626-131.07520539722617-131.07520539722626-131.07520539722623-131.07520539722617-131.07520539722614-131.07520539722617-131.07520539722617-131.07520539722617-131.07520539722617-131.07520539722620-131.07520539722628-131.07520539722617-131.07520539722617-131.07520539722617-131.07520539722617-131.07520539722620-131.07520539722617-131.07520539722617-131.07520539722617-131.07520539722614-131.07520539722626-131.07520539722620-131.07520539722617-131.07520539722617-131.07520539722614-131.07520539722617-131.07520539722626-131.07520539722626-131.07520539722611-131.07520539722623-131.07520539722628-131.07520539722620-131.07520539722617DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 -131.08636569540289 -131.08636569540289 1.51772e-15 0 -131.08636569540295-131.08636569540286-131.08636569540295-131.08636569540298-131.08636569540289-131.08636569540298-131.08636569540289-131.08636569540275-131.08636569540278-131.08636569540286-131.08636569540292-131.08636569540269-131.08636569540292-131.08636569540289-131.08636569540289-131.08636569540289-131.08636569540292-131.08636569540292-131.08636569540289-131.08636569540300-131.08636569540289-131.08636569540289-131.08636569540289-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540289-131.08636569540283-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540286-131.08636569540289-131.08636569540289-131.08636569540295-131.08636569540295DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 -4.86560729572791 -4.8656072957279104 2.19051e-15 0 -4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 -4.83731808711857 -4.8373180871185699 2.01971e-15 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711856-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 -10.063582034753917 -10.06358203475393 8.82567e-16 0 -10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.23499952947293 0.23499952947293001 0 0 0.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.234999529472930.23499952947293DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 -3.9158445002 -3.9158445001169699 5.10337e-15 0 -3.91584450011697-3.91584450011699-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011696-3.91584450011696-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011699-3.91584450011697-3.91584450011696-3.91584450011699-3.91584450011698-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011696-3.91584450011697-3.91584450011696-3.91584450011696-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011697-3.91584450011696-3.91584450011696-3.91584450011696-3.91584450011696-3.91584450011696-3.91584450011697-3.91584450011697DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 -13.76936383448730 -13.76936383448729 1.41909e-15 0 -13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448730-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448731DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 -13.76786043591555 -13.76786043591555 6.4511e-16 0 -13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 -5.76250962732554 -5.7625096273255396 1.84957e-15 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 -5.75087368892706 -5.7508736889270704 1.85331e-15 0 -5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 -5.75463060809440 -5.7546306080944003 0 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 -5.75087369849484 -5.7508736984948499 6.94991e-15 0 -5.75087369849484-5.75087369849485-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849489-5.75087369849484-5.75087369849486-5.75087369849487-5.75087369849485-5.75087369849483-5.75087369849482-5.75087369849483-5.75087369849485-5.75087369849485-5.75087369849485-5.75087369849486-5.75087369849486-5.75087369849484-5.75087369849483-5.75087369849484-5.75087369849484-5.75087369849484-5.75087369849485-5.75087369849486-5.75087369849487-5.75087369849482-5.75087369849482-5.75087369849483-5.75087369849483-5.75087369849486-5.75087369849486-5.75087369849485-5.75087369849485-5.75087369849486-5.75087369849489-5.75087369849486DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 -5.75463063389089 -5.7546306338909696 1.38907e-14 0 -5.75463063389100-5.75463063389098-5.75463063389100-5.75463063389094-5.75463063389099-5.75463063389094-5.75463063389099-5.75463063389092-5.75463063389101-5.75463063389095-5.75463063389104-5.75463063389089-5.75463063389104-5.75463063389094-5.75463063389098-5.75463063389097-5.75463063389096-5.75463063389096-5.75463063389096-5.75463063389098-5.75463063389099-5.75463063389092-5.75463063389098-5.75463063389097-5.75463063389095-5.75463063389093-5.75463063389101-5.75463063389099-5.75463063389094-5.75463063389097-5.75463063389095-5.75463063389095-5.75463063389090-5.75463063389093-5.75463063389099-5.75463063389101-5.75463063389096DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 -5.7581776065727297 -5.7581776065727102 6.94109e-15 0 -5.75817760657273-5.75817760657272-5.75817760657273-5.75817760657271-5.75817760657270-5.75817760657271-5.75817760657270-5.75817760657273-5.75817760657273-5.75817760657273-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657271-5.75817760657273-5.75817760657273-5.75817760657270-5.75817760657270-5.75817760657273-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657269-5.75817760657268-5.75817760657271-5.75817760657272-5.75817760657275-5.75817760657271-5.75817760657268-5.75817760657272-5.75817760657271-5.75817760657271-5.75817760657272-5.75817760657272-5.75817760657272-5.75817760657271-5.75817760657273DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 -5.60300975790435 -5.6030097579043501 3.4874e-15 0 -5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790434-5.60300975790436-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790437-5.60300975790435-5.60300975790434-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790434-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790436-5.60300975790435-5.60300975790436-5.60300975790436DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 -5.74238713882779 -5.7423871388277901 3.55742e-15 0 -5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882778-5.74238713882780-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882777-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882778-5.74238713882778-5.74238713882778-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882778-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 -5.71482283252281 -5.7148228325228096 3.41917e-15 0 -5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252279-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252282-5.71482283252282-5.71482283252281-5.71482283252282-5.71482283252281-5.71482283252281-5.71482283252282DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 -5.72519022607777 -5.7251902260777703 3.41297e-15 0 -5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607776-5.72519022607778-5.72519022607776-5.72519022607777-5.72519022607777-5.72519022607779-5.72519022607777-5.72519022607776-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607776-5.72519022607776-5.72519022607776-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607778-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607777-5.72519022607776-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 0 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 -5.75087391751536 -5.7508739175153698 1.69887e-15 0 -5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751536DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 -5.04980895105760 -5.0498089510576003 2.1106e-15 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 -5.75087391754637 -5.7508739175463699 1.69887e-15 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 -5.75463073188988 -5.7546307318898799 1.69776e-15 0 -5.75463073188987-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 -130.55615201450678 -130.55615201450706 3.04776e-15 0 -130.55615201450684-130.55615201450712-130.55615201450684-130.55615201450712-130.55615201450669-130.55615201450715-130.55615201450681-130.55615201450669-130.55615201450667-130.55615201450706-130.55615201450706-130.55615201450678-130.55615201450715-130.55615201450672-130.55615201450684-130.55615201450684-130.55615201450706-130.55615201450712-130.55615201450712-130.55615201450712-130.55615201450709-130.55615201450715-130.55615201450712-130.55615201450678-130.55615201450678-130.55615201450675-130.55615201450712-130.55615201450715-130.55615201450709-130.55615201450709-130.55615201450678-130.55615201450678-130.55615201450709-130.55615201450681-130.55615201450684-130.55615201450712-130.55615201450675DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 -130.54584722120117 -130.54584722120114 8.70858e-16 0 -130.54584722120109-130.54584722120109-130.54584722120109-130.54584722120109-130.54584722120117-130.54584722120106-130.54584722120114-130.54584722120114-130.54584722120114-130.54584722120109-130.54584722120111-130.54584722120120-130.54584722120109-130.54584722120117-130.54584722120114-130.54584722120114-130.54584722120106-130.54584722120114-130.54584722120117-130.54584722120114-130.54584722120120-130.54584722120120-130.54584722120111-130.54584722120111-130.54584722120117-130.54584722120120-130.54584722120114-130.54584722120103-130.54584722120103-130.54584722120103-130.54584722120117-130.54584722120117-130.54584722120111-130.54584722120114-130.54584722120123-130.54584722120117-130.54584722120117DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 -130.53037829229433 -130.53037829229442 1.52418e-15 0 -130.53037829229424-130.53037829229450-130.53037829229424-130.53037829229450-130.53037829229447-130.53037829229436-130.53037829229439-130.53037829229430-130.53037829229436-130.53037829229456-130.53037829229444-130.53037829229439-130.53037829229450-130.53037829229430-130.53037829229433-130.53037829229433-130.53037829229447-130.53037829229447-130.53037829229444-130.53037829229453-130.53037829229447-130.53037829229453-130.53037829229444-130.53037829229430-130.53037829229424-130.53037829229424-130.53037829229459-130.53037829229461-130.53037829229447-130.53037829229453-130.53037829229433-130.53037829229424-130.53037829229442-130.53037829229442-130.53037829229430-130.53037829229439-130.53037829229439DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 -130.55615287555833 -130.55615287555838 1.08849e-15 0 -130.55615287555835-130.55615287555844-130.55615287555833-130.55615287555847-130.55615287555838-130.55615287555852-130.55615287555835-130.55615287555835-130.55615287555838-130.55615287555850-130.55615287555838-130.55615287555838-130.55615287555838-130.55615287555827-130.55615287555838-130.55615287555827-130.55615287555835-130.55615287555841-130.55615287555844-130.55615287555835-130.55615287555838-130.55615287555838-130.55615287555838-130.55615287555838-130.55615287555833-130.55615287555833-130.55615287555830-130.55615287555835-130.55615287555841-130.55615287555841-130.55615287555833-130.55615287555833-130.55615287555844-130.55615287555835-130.55615287555833-130.55615287555841-130.55615287555833DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 -130.55615201450678 -130.55615201450706 3.04776e-15 0 -130.55615201450684-130.55615201450712-130.55615201450684-130.55615201450712-130.55615201450678-130.55615201450715-130.55615201450678-130.55615201450669-130.55615201450667-130.55615201450706-130.55615201450706-130.55615201450678-130.55615201450715-130.55615201450672-130.55615201450684-130.55615201450684-130.55615201450706-130.55615201450712-130.55615201450712-130.55615201450712-130.55615201450709-130.55615201450715-130.55615201450712-130.55615201450678-130.55615201450678-130.55615201450675-130.55615201450712-130.55615201450715-130.55615201450709-130.55615201450709-130.55615201450678-130.55615201450678-130.55615201450709-130.55615201450681-130.55615201450678-130.55615201450712-130.55615201450675DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 -131.25213795632621 -131.25213795632624 3.46469e-15 0 -131.25213795632610-131.25213795632578-131.25213795632629-131.25213795632644-131.25213795632618-131.25213795632624-131.25213795632629-131.25213795632627-131.25213795632621-131.25213795632604-131.25213795632607-131.25213795632629-131.25213795632632-131.25213795632621-131.25213795632629-131.25213795632607-131.25213795632615-131.25213795632618-131.25213795632629-131.25213795632595-131.25213795632627-131.25213795632629-131.25213795632629-131.25213795632610-131.25213795632641-131.25213795632607-131.25213795632618-131.25213795632627-131.25213795632629-131.25213795632610-131.25213795632632-131.25213795632624-131.25213795632607-131.25213795632621-131.25213795632629-131.25213795632661-131.25213795632621DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 -131.26425805025826 -131.26425805025852 2.38175e-15 0 -131.26425805025823-131.26425805025855-131.26425805025823-131.26425805025858-131.26425805025823-131.26425805025866-131.26425805025829-131.26425805025823-131.26425805025821-131.26425805025855-131.26425805025872-131.26425805025829-131.26425805025860-131.26425805025823-131.26425805025823-131.26425805025821-131.26425805025863-131.26425805025866-131.26425805025855-131.26425805025863-131.26425805025863-131.26425805025858-131.26425805025852-131.26425805025823-131.26425805025823-131.26425805025823-131.26425805025858-131.26425805025863-131.26425805025858-131.26425805025872-131.26425805025821-131.26425805025821-131.26425805025860-131.26425805025823-131.26425805025823-131.26425805025863-131.26425805025823DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 -130.77689031535715 -130.77689031535718 1.30398e-15 0 -130.77689031535721-130.77689031535715-130.77689031535715-130.77689031535729-130.77689031535715-130.77689031535732-130.77689031535712-130.77689031535715-130.77689031535712-130.77689031535729-130.77689031535726-130.77689031535704-130.77689031535721-130.77689031535718-130.77689031535718-130.77689031535718-130.77689031535718-130.77689031535724-130.77689031535729-130.77689031535724-130.77689031535729-130.77689031535729-130.77689031535729-130.77689031535715-130.77689031535715-130.77689031535712-130.77689031535724-130.77689031535718-130.77689031535715-130.77689031535735-130.77689031535715-130.77689031535715-130.77689031535721-130.77689031535706-130.77689031535712-130.77689031535724-130.77689031535718DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 -131.67997131801212 -131.67997131801218 1.0792e-15 0 -131.67997131801224-131.67997131801226-131.67997131801224-131.67997131801206-131.67997131801218-131.67997131801212-131.67997131801215-131.67997131801206-131.67997131801204-131.67997131801212-131.67997131801218-131.67997131801212-131.67997131801209-131.67997131801218-131.67997131801226-131.67997131801221-131.67997131801215-131.67997131801215-131.67997131801215-131.67997131801221-131.67997131801218-131.67997131801218-131.67997131801221-131.67997131801224-131.67997131801226-131.67997131801221-131.67997131801215-131.67997131801215-131.67997131801215-131.67997131801221-131.67997131801226-131.67997131801226-131.67997131801209-131.67997131801229-131.67997131801224-131.67997131801212-131.67997131801229DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 -131.33363546896408 -131.33363546896413 1.08204e-15 0 -131.33363546896405-131.33363546896427-131.33363546896410-131.33363546896422-131.33363546896413-131.33363546896416-131.33363546896405-131.33363546896405-131.33363546896402-131.33363546896408-131.33363546896422-131.33363546896405-131.33363546896419-131.33363546896408-131.33363546896408-131.33363546896413-131.33363546896422-131.33363546896416-131.33363546896416-131.33363546896425-131.33363546896413-131.33363546896419-131.33363546896419-131.33363546896410-131.33363546896408-131.33363546896408-131.33363546896425-131.33363546896425-131.33363546896419-131.33363546896425-131.33363546896408-131.33363546896408-131.33363546896416-131.33363546896413-131.33363546896405-131.33363546896416-131.33363546896408DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 -130.41283728026696 -130.4128372802669 1.30762e-15 0 -130.41283728026696-130.41283728026690-130.41283728026696-130.41283728026696-130.41283728026696-130.41283728026696-130.41283728026696-130.41283728026679-130.41283728026679-130.41283728026687-130.41283728026690-130.41283728026673-130.41283728026690-130.41283728026693-130.41283728026696-130.41283728026696-130.41283728026684-130.41283728026684-130.41283728026687-130.41283728026684-130.41283728026690-130.41283728026687-130.41283728026687-130.41283728026693-130.41283728026687-130.41283728026690-130.41283728026690-130.41283728026693-130.41283728026696-130.41283728026690-130.41283728026687-130.41283728026687-130.41283728026687-130.41283728026687-130.41283728026690-130.41283728026684-130.41283728026698DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 -130.55524725908725 -130.55524725908734 1.52389e-15 0 -130.55524725908728-130.55524725908745-130.55524725908731-130.55524725908742-130.55524725908734-130.55524725908751-130.55524725908731-130.55524725908722-130.55524725908725-130.55524725908734-130.55524725908742-130.55524725908722-130.55524725908754-130.55524725908728-130.55524725908731-130.55524725908739-130.55524725908739-130.55524725908742-130.55524725908737-130.55524725908748-130.55524725908731-130.55524725908745-130.55524725908739-130.55524725908722-130.55524725908725-130.55524725908737-130.55524725908751-130.55524725908742-130.55524725908748-130.55524725908739-130.55524725908725-130.55524725908725-130.55524725908745-130.55524725908725-130.55524725908734-130.55524725908731-130.55524725908731DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 -130.41283728026696 -130.4128372802669 1.30762e-15 0 -130.41283728026696-130.41283728026690-130.41283728026696-130.41283728026696-130.41283728026690-130.41283728026696-130.41283728026696-130.41283728026679-130.41283728026679-130.41283728026687-130.41283728026690-130.41283728026673-130.41283728026690-130.41283728026693-130.41283728026696-130.41283728026696-130.41283728026684-130.41283728026684-130.41283728026687-130.41283728026684-130.41283728026690-130.41283728026687-130.41283728026687-130.41283728026693-130.41283728026687-130.41283728026690-130.41283728026690-130.41283728026693-130.41283728026696-130.41283728026690-130.41283728026687-130.41283728026687-130.41283728026687-130.41283728026687-130.41283728026690-130.41283728026684-130.41283728026698DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 -130.75741209724970 -130.75741209724964 1.30417e-15 0 -130.75741209724970-130.75741209724964-130.75741209724970-130.75741209724970-130.75741209724964-130.75741209724970-130.75741209724961-130.75741209724950-130.75741209724950-130.75741209724961-130.75741209724964-130.75741209724947-130.75741209724964-130.75741209724967-130.75741209724970-130.75741209724970-130.75741209724958-130.75741209724958-130.75741209724961-130.75741209724958-130.75741209724964-130.75741209724961-130.75741209724961-130.75741209724967-130.75741209724961-130.75741209724964-130.75741209724964-130.75741209724967-130.75741209724970-130.75741209724964-130.75741209724961-130.75741209724961-130.75741209724961-130.75741209724961-130.75741209724964-130.75741209724958-130.75741209724973DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 -130.76472793745498 -130.76472793745506 1.08675e-15 0 -130.76472793745498-130.76472793745509-130.76472793745498-130.76472793745506-130.76472793745501-130.76472793745521-130.76472793745495-130.76472793745498-130.76472793745498-130.76472793745509-130.76472793745515-130.76472793745492-130.76472793745506-130.76472793745501-130.76472793745492-130.76472793745498-130.76472793745512-130.76472793745506-130.76472793745521-130.76472793745509-130.76472793745521-130.76472793745509-130.76472793745512-130.76472793745501-130.76472793745501-130.76472793745495-130.76472793745506-130.76472793745506-130.76472793745515-130.76472793745509-130.76472793745501-130.76472793745501-130.76472793745515-130.76472793745495-130.76472793745504-130.76472793745521-130.76472793745501DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 -4.06522759568352 -4.0652275956835204 2.4033e-15 0 -4.06522759568353-4.06522759568352-4.06522759568353-4.06522759568353-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568353-4.06522759568353-4.06522759568352-4.06522759568352-4.06522759568352-4.06522759568352-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568352-4.06522759568352-4.06522759568353-4.06522759568353-4.06522759568352-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568352-4.06522759568353-4.06522759568353-4.06522759568353-4.06522759568352-4.06522759568353-4.06522759568352-4.06522759568353DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 -12.21999177950558 -12.21999177950558 8.72189e-16 0 -12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950557-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 -12.21999177950558 -12.21999177950558 8.72189e-16 0 -12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950557-12.21999177950559-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950558-12.21999177950559-12.21999177950558-12.21999177950558DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 -12.22941399481958 -12.229413994819581 8.71517e-16 0 -12.22941399481958-12.22941399481957-12.22941399481958-12.22941399481958-12.22941399481957-12.22941399481958-12.22941399481957-12.22941399481957-12.22941399481958-12.22941399481958-12.22941399481957-12.22941399481957-12.22941399481957-12.22941399481957-12.22941399481958-12.22941399481957-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481959-12.22941399481958-12.22941399481958-12.22941399481957-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481958-12.22941399481957-12.22941399481957DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 -130.43412437998944 -130.43412437998941 1.30741e-15 0 -130.43412437998936-130.43412437998950-130.43412437998938-130.43412437998958-130.43412437998941-130.43412437998956-130.43412437998941-130.43412437998938-130.43412437998938-130.43412437998958-130.43412437998953-130.43412437998941-130.43412437998941-130.43412437998933-130.43412437998941-130.43412437998938-130.43412437998938-130.43412437998953-130.43412437998941-130.43412437998953-130.43412437998956-130.43412437998953-130.43412437998941-130.43412437998933-130.43412437998941-130.43412437998936-130.43412437998953-130.43412437998947-130.43412437998953-130.43412437998950-130.43412437998941-130.43412437998941-130.43412437998947-130.43412437998941-130.43412437998941-130.43412437998950-130.43412437998933DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 -4.06552861065887 -4.0655286106588697 4.80624e-15 0 -4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065886-4.06552861065886-4.06552861065887-4.06552861065887-4.06552861065885-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065887-4.06552861065886-4.06552861065887-4.06552861065887-4.06552861065886-4.06552861065887-4.06552861065886-4.06552861065886-4.06552861065887-4.06552861065887-4.06552861065886-4.06552861065887-4.06552861065886-4.06552861065886-4.06552861065886-4.06552861065886-4.06552861065887-4.06552861065887-4.06552861065887DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 -5.75878702495205 -5.7587870249520599 1.04876e-14 0 -5.75878702495205-5.75878702495205-5.75878702495205-5.75878702495210-5.75878702495206-5.75878702495210-5.75878702495206-5.75878702495210-5.75878702495209-5.75878702495204-5.75878702495204-5.75878702495204-5.75878702495204-5.75878702495206-5.75878702495206-5.75878702495206-5.75878702495207-5.75878702495207-5.75878702495205-5.75878702495206-5.75878702495205-5.75878702495205-5.75878702495205-5.75878702495207-5.75878702495209-5.75878702495209-5.75878702495203-5.75878702495204-5.75878702495205-5.75878702495205-5.75878702495209-5.75878702495209-5.75878702495205-5.75878702495207-5.75878702495207-5.75878702495212-5.75878702495206DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 -0.736767743388E+01 -7.36767743388 0 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+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 -0.736767743388E+01 -7.36767743388 0 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+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 -0.736767743388E+01 -7.36767743388 0 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+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 -0.732003926645E+01 -7.3200392664500002 0 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+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 -0.729721409708E+01 -7.2972140970800004 0 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+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 -0.714137181196E+01 -7.14137181196 0 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+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 -0.170183162315E+03 -170.183162315 0 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+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 -0.211229963864E+00 -0.211229963864 0 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+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 -0.419092358902E+00 -0.41909235890199997 0 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+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 -0.417066334171E+00 -0.41706633417099997 0 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+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 -0.205974024480E+00 -0.20597402447999999 0 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+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 -0.209634929499E+00 -0.20963492949900001 0 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+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 -0.108299222629E+01 -1.08299222629 0 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+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 0.639901811696E-02 0.0063990181169600001 0 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-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 0.183201063777E-01 0.018320106377699999 0 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-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 0.427871243040E-01 0.042787124304000002 0 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-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 -1.35101556757e-05 -1.35101556757e-05 0 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-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 -1.35101556757e-05 -1.35101556757e-05 0 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-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 0.118778830725E-01 0.0118778830725 0 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-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 0.0029592597340700002 0.0029592597340700002 0 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-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 0.374760458659E-02 0.00374760458659 0 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-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 0.280676726224E-02 0.0028067672622400001 0 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-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 0.906352439916E-02 0.0090635243991600001 0 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-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 0.801094550498E-02 0.0080109455049800007 0 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-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 0.268336530288E-02 0.0026833653028800002 0 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-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 0.938701018854E+00 0.93870101885400004 0 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+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 0.400621469680E+03 400.621469676 1.49767e-11 0 0.400621469680E+030.400621469680E+030.400621469680E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469675E+030.400621469676E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469682E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469682E+030.400621469676E+030.400621469676E+030.400621469680E+030.400621469676E+030.400621469676E+030.400621469676E+030.400621469676E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 0.393987889378E+03 393.98788937400002 1.52289e-11 0 0.393987889378E+030.393987889378E+030.393987889378E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889373E+030.393987889374E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889380E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889380E+030.393987889374E+030.393987889374E+030.393987889378E+030.393987889374E+030.393987889374E+030.393987889374E+030.393987889374E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.046591311736799999 0.046591311736799999 0 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-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 -1.0361509045299999 -1.0361509045299999 0 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+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 -1.03614456435 -1.03614456435 0 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+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 -1.0113891018700001 -1.0113891018700001 0 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+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 -1.0263837188 -1.0263837188 0 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+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 -1.0361509045299999 -1.0361509045299999 0 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+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 -1.04188113936 -1.04188113936 0 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+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 -0.96264611636700004 -0.96264611636700004 0 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+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 0.15279914286599999 0.15279914286599999 0 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+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 -1.0361509045299999 -1.0361509045299999 0 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+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 -1.04188113933 -1.04188113933 0 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+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 -1.0415155385499999 -1.0415155385499999 0 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+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 0.0030019318123999999 0.0030019318138500002 4.83022e-10 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181395E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181240E-020.300193181385E-020.300193181385E-020.300193181240E-020.300193181385E-020.300193181385E-020.300193181240E-020.300193181385E-020.300193181385E-020.300193181240E-020.300193181385E-020.300193181385E-020.300193181385E-020.300193181385E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0031286159 0.0031286158999999998 0 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 -0.793833783008E+01 -7.93833783008 0 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+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 -0.417322869047E+01 -4.1732286904700002 0 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+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 -0.417322869047E+01 -4.1732286904700002 0 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+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 -0.379512460146E+01 -3.79512460146 0 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+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 -0.110790662421E+01 -1.10790662421 0 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+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 0.247694666375E-02 0.0024769466637500001 0 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-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 -0.146090953012E-03 -0.000146090953012 0 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-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 -0.146091283588E-03 -0.000146091283588 0 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-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 0.757996144597E-04 7.5799614459699997e-05 2.63864e-12 0 0.757996144597E-040.757996144596E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144597E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144597E-040.757996144596E-040.757996144597E-040.757996144597E-040.757996144596E-040.757996144599E-040.757996144597E-040.757996144597E-040.757996144597E-040.757996144596E-040.757996144597E-040.757996144597E-040.757996144596E-040.757996144598E-040.757996144596E-040.757996144596E-040.757996144597E-040.757996144596E-040.757996144596E-040.757996144598E-040.757996144596E-040.757996144596E-040.757996144596E-040.757996144596E-040.757996144596E-040.757996144596E-040.757996144596E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.326709021725E-02 0.0032670902172499999 0 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-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 0.000000342644949 3.4264494900000001e-07 0 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.016349647995117 0.016349647995117001 4.8934e-13 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951130.0163496479951130.0163496479951170.0163496479951090.0163496479951090.0163496479951170.0163496479951130.0163496479951130.0163496479951170.0163496479951130.0163496479951130.0163496479951090.016349647995113Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 -0.0277253995 -0.027725399500000001 0 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 -0.0322667243 -0.032266724300000001 0 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 -1.0361509045299999 -1.0361509045299999 0 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+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 0.000237442973528 0.000237442973528 0 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 -0.610881161775E+00 -0.61088116177499996 0 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+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 -1.244734914782993 -1.2447349147829929 7.13548e-16 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782992-1.244734914782992-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782992-1.244734914782992Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 -1.2447346538555231 -1.2447346538555339 1.35574e-14 0 -1.244734653855519-1.244734653855536-1.244734653855519-1.244734653855535-1.244734653855517-1.244734653855535-1.244734653855517-1.244734653855523-1.244734653855523-1.244734653855536-1.244734653855536-1.244734653855525-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855534-1.244734653855534-1.244734653855534-1.244734653855534-1.244734653855519-1.244734653855517-1.244734653855517-1.244734653855536-1.244734653855534-1.244734653855534-1.244734653855536-1.244734653855517-1.244734653855517-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855534-1.244734653855517Fist/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 -1.2459294877174329 -1.2459294877174329 3.45739e-14 0 -1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717476-1.245929487717447-1.245929487717447-1.245929487717433-1.245929487717419-1.245929487717405-1.245929487717419-1.245929487717419-1.245929487717419-1.245929487717476-1.245929487717476-1.245929487717476-1.245929487717419-1.245929487717419-1.245929487717419-1.245929487717405-1.245929487717419-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717405-1.245929487717405-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717433-1.245929487717405-1.245929487717433Fist/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 -0.425959838400946 -0.42595983840094598 2.34576e-15 0 -0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400945-0.425959838400945-0.425959838400946-0.425959838400947-0.425959838400947-0.425959838400945-0.425959838400945Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 -1.023163612537030 -1.02316361253703 1.08509e-15 0 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537029-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 1.0e-14 -1.023163702783028 -1.023163702783032 5.85948e-15 0 -1.023163702783028-1.023163702783034-1.023163702783028-1.023163702783032-1.023163702783027-1.023163702783032-1.023163702783027-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783033-1.023163702783029-1.023163702783033-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783033-1.023163702783033-1.023163702783034-1.023163702783032-1.023163702783032-1.023163702783032-1.023163702783032-1.023163702783028-1.023163702783026-1.023163702783026-1.023163702783034-1.023163702783032-1.023163702783032-1.023163702783034-1.023163702783026-1.023163702783026-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783032-1.023163702783026Fist/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 -1.084720514104845 -1.084720514104788 3.67031e-13 0 -1.084720514104731-1.084720514104788-1.084720514104731-1.084720514105072-1.084720514105129-1.084720514105072-1.084720514105129-1.084720514105186-1.084720514105186-1.084720514104788-1.084720514104788-1.084720514104731-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514104788-1.084720514104902-1.084720514104902-1.084720514104845-1.084720514104959-1.084720514104845-1.084720514104788-1.084720514104902-1.084720514104731-1.084720514104731-1.084720514104731-1.084720514104788-1.084720514104845-1.084720514104845-1.084720514104788-1.084720514104731-1.084720514104731-1.084720514104788-1.084720514104902-1.084720514104902-1.084720514104788-1.084720514104731Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 -0.448601140084368 -0.44860114008436802 0 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 -0.44554830102055099 -0.445548301020535 7.63741e-14 0 -0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020534-0.445548301020568-0.445548301020534-0.445548301020568-0.445548301020551-0.445548301020551-0.445548301020534-0.445548301020534-0.445548301020551-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020535-0.445548301020535-0.445548301020535-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020569Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 -0.448621623307337 -0.44862162330733701 6.6818e-15 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307340-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 -15.287642442896628 -15.287642442896619 1.62674e-15 0 -15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896619-15.287642442896630-15.287642442896619-15.287642442896630-15.287642442896644-15.287642442896644-15.287642442896617-15.287642442896617-15.287642442896642-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896628-15.287642442896628-15.287642442896617-15.287642442896628Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 6.596674009793624 6.5966740097936238 2.69281e-16 0 6.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936226.5966740097936246.5966740097936226.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936246.5966740097936226.5966740097936226.5966740097936226.5966740097936226.5966740097936246.5966740097936226.5966740097936226.5966740097936246.5966740097936226.5966740097936226.5966740097936246.5966740097936226.5966740097936226.5966740097936246.5966740097936246.5966740097936246.5966740097936226.596674009793622Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 2.733060249900690 2.7330602499006869 1.13742e-15 0 2.7330602499006902.7330602499006902.7330602499006902.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006902.7330602499006882.7330602499006882.7330602499006882.7330602499006882.7330602499006882.7330602499006902.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006872.7330602499006902.7330602499006872.7330602499006872.7330602499006902.7330602499006872.7330602499006872.7330602499006902.7330602499006872.7330602499006872.7330602499006902.7330602499006872.7330602499006872.7330602499006882.733060249900687Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 -15.287641646632421 -15.287641646632434 6.15837e-15 0 -15.287641646632403-15.287641646632464-15.287641646632421-15.287641646632434-15.287641646632403-15.287641646632435-15.287641646632421-15.287641646632339-15.287641646632343-15.287641646632434-15.287641646632435-15.287641646632371-15.287641646632464-15.287641646632425-15.287641646632403-15.287641646632403-15.287641646632434-15.287641646632453-15.287641646632434-15.287641646632434-15.287641646632434-15.287641646632434-15.287641646632434-15.287641646632403-15.287641646632403-15.287641646632423-15.287641646632434-15.287641646632434-15.287641646632457-15.287641646632434-15.287641646632403-15.287641646632403-15.287641646632434-15.287641646632403-15.287641646632403-15.287641646632434-15.287641646632403Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 -0.075070707584016 -0.075070707584016003 0 0 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 -0.075069611498002 -0.075069611498001995 0 0 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 -0.010818588952921 -0.010818588952921 0 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 -0.002019442612467 -0.0020194426124670001 0 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 -0.001005395772078 -0.0010053957720779999 0 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 0.11389003560341 0.113890035603409 8.77338e-15 0 0.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034090.1138900356034100.1138900356034100.1138900356034090.113890035603410Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 -0.211229963864E+00 -0.211229963864 0 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+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 -1.04640393141 -1.04640393141 0 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+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 -1.0361509045299999 -1.0361509045299999 0 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+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 0.0000000140 1.4e-08 0 0 0.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.00000001400.0000000140Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 3.6300000000000001e-08 3.6300000000000001e-08 0.00275482 0 0.00000003630.00000003630.00000003630.00000003620.00000003620.00000003620.00000003620.00000003620.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003620.00000003630.00000003630.00000003620.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.00000003630.0000000363Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 5.1399999999999997e-08 5.1399999999999997e-08 0.00194553 0 0.00000005140.00000005140.00000005140.00000005150.00000005150.00000005150.00000005150.00000005150.00000005150.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005140.00000005150.00000005150.00000005150.00000005150.00000005140.00000005150.00000005150.00000005140.00000005150.00000005150.00000005140.00000005150.00000005150.00000005140.00000005140.00000005140.00000005150.0000000515Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-14 0.0000000017 1.6999999999999999e-09 0 0 0.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.00000000170.0000000017Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.045112539846754 0.045112539846754 4.42981e-14 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467550.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467560.0451125398467550.0451125398467550.0451125398467550.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467550.0451125398467550.0451125398467540.0451125398467540.0451125398467540.0451125398467550.045112539846755Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 0.045112873818485999 0.045112873818486998 6.64467e-14 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184880.0451128738184870.0451128738184880.0451128738184870.0451128738184850.0451128738184850.0451128738184860.0451128738184870.0451128738184840.0451128738184870.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184890.0451128738184880.0451128738184880.0451128738184880.0451128738184860.0451128738184880.0451128738184880.0451128738184860.0451128738184880.0451128738184880.0451128738184860.0451128738184880.0451128738184880.0451128738184860.0451128738184860.0451128738184860.0451128738184890.045112873818488Fist/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 -2.0682219291060728 -2.0682219291060728 8.26673e-14 0 -2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106244-2.068221929106130-2.068221929106130-2.068221929106016-2.068221929106073-2.068221929105903-2.068221929106073-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106244-2.068221929106244-2.068221929106073-2.068221929106073-2.068221929106187-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106073-2.068221929106073-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106016-2.068221929106073-2.068221929106016Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 0.0000000326 3.2600000000000001e-08 0 0 0.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.00000003260.0000000326Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 -0.386352316921446 -0.386352316921445 2.58624e-15 0 -0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921445-0.386352316921445-0.386352316921446-0.386352316921446-0.386352316921446-0.386352316921445-0.386352316921445Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 -0.386351982869722 -0.386351982869721 1.0345e-14 3 -0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869725-0.386351982869725-0.386351982869721-0.386351982869721-0.386351982869725-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722-0.386351982869722-0.386351982869721-0.386351982869722Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 -0.38754686934573401 -0.38754686934572602 1.46961e-13 0 -0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345741-0.387546869345762-0.387546869345741-0.387546869345762-0.387546869345748-0.387546869345748-0.387546869345734-0.387546869345734-0.387546869345719-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345783-0.387546869345755-0.387546869345755-0.387546869345734-0.387546869345712-0.387546869345734-0.387546869345712-0.387546869345712-0.387546869345726-0.387546869345726-0.387546869345726-0.387546869345734-0.387546869345712-0.387546869345712-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345734-0.387546869345726-0.387546869345726-0.387546869345712-0.387546869345726Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 0.0000000107 1.07e-08 0.00934579 0 0.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001060.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.00000001070.0000000107Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 -0.964925621204285 -0.96492562120428504 1.03552e-15 0 -0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204284-0.964925621204284-0.964925621204285-0.964925621204285-0.964925621204285-0.964925621204284-0.964925621204284Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 -0.964925621217121 -0.964925621217121 1.86394e-14 0 -0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217138-0.964925621217138-0.964925621217121-0.964925621217121-0.964925621217139-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217120-0.964925621217121-0.964925621217119-0.964925621217119-0.964925621217121-0.964925621217120-0.964925621217120-0.964925621217121-0.964925621217119-0.964925621217119-0.964925621217121-0.964925621217121-0.964925621217121-0.964925621217120-0.964925621217119Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 -1.0264752856214729 -1.0264752856214729 2.7667e-13 0 -1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621700-1.026475285621757-1.026475285621700-1.026475285621757-1.026475285621757-1.026475285621757-1.026475285621473-1.026475285621530-1.026475285621530-1.026475285621530-1.026475285621473-1.026475285621473-1.026475285621302-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621416-1.026475285621530-1.026475285621473-1.026475285621416-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621473-1.026475285621416-1.026475285621416-1.026475285621473-1.026475285621473Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 5.7900000000000002e-08 5.7900000000000002e-08 0.00345423 0 0.00000005790.00000005790.00000005790.00000005800.00000005800.00000005800.00000005800.00000005800.00000005800.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005790.00000005810.00000005800.00000005800.00000005800.00000005790.00000005800.00000005800.00000005790.00000005800.00000005800.00000005790.00000005800.00000005800.00000005790.00000005790.00000005790.00000005800.0000000580Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.375664704477E-02 0.0037566470447699999 0 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-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 0.375555760821E-02 0.0037555576082099998 0 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-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 0.374760458659E-02 0.00374760458659 0 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-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 -0.00039643674836100002 -0.00039643674836100002 2.52251e-12 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 -0.396497432806E-03 -0.00039649743280699998 2.52198e-12 0 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 -0.00039643668510199999 -0.00039643668510199999 2.52251e-12 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-03-0.396436685101E-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-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685101E-03-0.396436685101E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03-0.396436685102E-03Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 -0.00039643674836100002 -0.00039643674836100002 2.52251e-12 0 -0.396436748362E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748360E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748362E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03-0.396436748361E-03Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 -0.00039649743280699998 -0.00039649743280699998 2.52198e-12 0 -0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432806E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-03-0.396497432807E-03-0.396497432807E-03-0.396497432806E-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 -0.00039643668510199999 -0.00039643668510199999 2.52251e-12 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-03-0.396436685101E-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-03-0.396436685101E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-03-0.396436685101E-03-0.396436685102E-03-0.396436685101E-03-0.396436685101E-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 -0.287254064957E+00 -0.28725406495599998 3.48136e-12 0 -0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064957E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00-0.287254064956E+00Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 -0.286918916536E+00 -0.28691891653599999 3.48542e-12 0 -0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916535E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916536E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916536E+00-0.286918916537E+00-0.286918916537E+00-0.286918916536E+00-0.286918916537E+00-0.286918916537E+00-0.286918916536E+00-0.286918916537E+00-0.286918916537E+00-0.286918916536E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00-0.286918916537E+00Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 -0.283975150003 -0.28397515000200002 3.52155e-12 0 -0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150001E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150003E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150003E+00-0.283975150002E+00-0.283975150002E+00-0.283975150003E+00-0.283975150002E+00-0.283975150002E+00-0.283975150003E+00-0.283975150002E+00-0.283975150002E+00-0.283975150003E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00-0.283975150002E+00Fist/regtest-10/2gly_mtd_rprmsd.inp
Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 -0.189300330270E-03 -0.00018930033027000001 0 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-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 -0.281894421237E-03 -0.00028189442123700002 0 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-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 -0.187969911467E-03 -0.00018796991146700001 0 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-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 -0.146982914564E+02 -14.6982914564 0 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+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 -0.148068455776E+02 -14.806845577600001 0 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+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 -0.147676373113E+02 -14.7676373113 0 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+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 0.110355972496E+00 0.110355972496 0 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+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 0.239548069118E-01 0.023954806911799999 0 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-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 0.0064611945330999999 0.006461194533 6.65511e-11 0 0.646119453310E-020.646119453297E-020.646119453310E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453343E-020.646119453321E-020.646119453282E-020.646119453310E-020.646119453282E-020.646119453310E-020.646119453286E-020.646119453291E-020.646119453328E-020.646119453328E-020.646119453304E-020.646119453278E-020.646119453280E-020.646119453337E-020.646119453337E-020.646119453310E-020.646119453294E-020.646119453294E-020.646119453297E-020.646119453280E-020.646119453280E-020.646119453300E-020.646119453294E-020.646119453294E-020.646119453300E-020.646119453310E-020.646119453288E-020.646119453294E-020.646119453294E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 0.256487807803E-02 0.0025648780780399998 3.89875e-12 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807804E-020.256487807804E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 0.015294452581499999 0.015294452581499999 6.53831e-12 0 0.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525815E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.419276310080E-02 0.0041927631007999998 0 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-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 0.434526284501E-02 0.0043452628450100002 0 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-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 0.654998307196E-03 0.00065499830719600003 0 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-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 -0.609208076083E+00 -0.60920807608299998 0 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+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
Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp 2 1.0e-14 -0.532133592588E+00 -0.53213359258799997 0 0 -0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00-0.532133592588E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp 2 1.0e-14 -0.500113893497E+00 -0.50011389349699997 0 0 -0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00-0.500113893497E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 -0.509272888286E+00 -0.50927288828600004 0 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+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 -0.458244617541E+00 -0.45824461754099999 0 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+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 -0.505086327342E+00 -0.50508632734199999 0 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+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 -0.448996689945E+00 -0.44899668994500003 0 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+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 -0.505086327342E+00 -0.50508632734199999 0 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+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 -0.492823650978E+00 -0.49282365097800002 0 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+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 -0.495791635301E+00 -0.49579163530100001 0 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+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 -0.494111874054E+00 -0.49411187405399998 0 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+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 -0.484511068410E+00 -0.48451106841000002 0 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+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 -0.470407397710E+00 -0.47040739771000001 0 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+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 -0.215250233163E-04 -2.15250233163e-05 4.64579e-12 0 -0.215250233163E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-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-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.113616767819E-02 0.00113616767819 0 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-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 0.270339895452E-02 0.00270339895452 0 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-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 0.302410439733E-02 0.0030241043973300002 0 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-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 0.302410439733E-02 0.0030241043973300002 0 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-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 0.549027732099E-02 0.0054902773209900002 0 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-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 -0.468442186412E+01 -4.6844218641199999 0 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+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 -0.463709905128E+01 -4.6370990512799999 0 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+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 -0.463709905128E+01 -4.6370990512799999 0 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+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 -0.484120270229E+01 -4.8412027022900004 0 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+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 -0.506501402353E+01 -5.0650140235299999 0 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+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 -4.9278652447 -4.9278652447000004 0 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 -0.1961397953 -0.19613979870000001 3.22219e-07 0 -0.1961398050-0.1961397682-0.1961397813-0.1961397687-0.1961397791-0.1961397781-0.1961397909-0.1961398341-0.1961398065-0.1961397355-0.1961398003-0.1961397772-0.1961398027-0.1961398030-0.1961397958-0.1961397662-0.1961397775-0.1961398207-0.1961398017-0.1961398151-0.1961398151-0.1961397680-0.1961397987-0.1961397662-0.1961398027-0.1961397908-0.1961398089-0.1961397709-0.1961397602-0.1961397934-0.1961398027-0.1961398027-0.1961398002-0.1961398008-0.1961398008-0.1961398360-0.1961397959Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 -0.19517552769999999 -0.19517270549999999 1.47664e-05 0 -0.1951725521-0.1951726023-0.1951755641-0.1951755694-0.1951725413-0.1951755857-0.1951755501-0.1951728059-0.1951726459-0.1951755875-0.1951723153-0.1951755605-0.1951755746-0.1951755706-0.1951724037-0.1951755723-0.1951755562-0.1951755488-0.1951724566-0.1951726667-0.1951726667-0.1951755562-0.1951724404-0.1951755727-0.1951724767-0.1951724835-0.1951725106-0.1951755683-0.1951727055-0.1951728572-0.1951724767-0.1951724767-0.1951724548-0.1951724394-0.1951724394-0.1951728192-0.1951755455Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.1617110873 0.1617110873 0 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.163326996014E-02 0.00163326996014 0 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-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 -0.321706670827E+00 -0.321706670827 0 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+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 0.168535489010E-02 0.0016853548901 0 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-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 0.000337730329915 0.000337730329915 0 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 0.0044422066059699996 0.0044422066042200002 3.93948e-10 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660417E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660597E-020.444220660422E-020.444220660422E-020.444220660597E-020.444220660422E-020.444220660422E-020.444220660597E-020.444220660422E-020.444220660422E-020.444220660597E-020.444220660422E-020.444220660422E-020.444220660422E-020.444220660422E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 -0.582242994901E+00 -0.58224299490099996 0 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+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 0.433855168086E+00 0.433855168086 0 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+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 0.1229559807 0.12295598069999999 0 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0119785072 0.0119785072 0 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0000039863 3.9863000000000003e-06 0 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 -0.448911308961E+00 -0.44891130896100001 0 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+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 -0.614486476805E+00 -0.61448647680500001 0 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+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 -0.551955955308E+00 -0.55195595530800001 0 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+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 -0.558215902527E+00 -0.55821590252700004 0 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+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 -0.546765909699E+00 -0.54676590969899996 0 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+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 -0.558873806830E+00 -0.55887380682999999 0 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+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 -0.448319509376E+00 -0.44831950937600001 0 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+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 -1.68009364663 -1.68009364664 3.98787e-09 0 -0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009364634E+01-0.168009365195E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009365334E+01-0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009364640E+01-0.168009364646E+01-0.168009364646E+01-0.168009364663E+01-0.168009364663E+01-0.168009364820E+01-0.168009364664E+01-0.168009364664E+01-0.168009364820E+01-0.168009364664E+01-0.168009364664E+01-0.168009364820E+01-0.168009364664E+01-0.168009364664E+01-0.168009364820E+01-0.168009364820E+01-0.168009364820E+01-0.168009364598E+01-0.168009364664E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 -1.68087079556 -1.68087079556 4.19425e-09 0 -0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087079524E+01-0.168087080078E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087080261E+01-0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087079518E+01-0.168087079556E+01-0.168087079556E+01-0.168087079555E+01-0.168087079555E+01-0.168087079778E+01-0.168087079555E+01-0.168087079555E+01-0.168087079778E+01-0.168087079555E+01-0.168087079555E+01-0.168087079778E+01-0.168087079555E+01-0.168087079555E+01-0.168087079778E+01-0.168087079778E+01-0.168087079778E+01-0.168087079487E+01-0.168087079555E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 -0.138093943980071 -0.13809394398007099 0 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 3.217393655177664 3.2173936551776641 0 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 2.580760859555949 2.5807608595559488 0 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 -0.153983716098E-01 -0.0153983716098 0 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-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 -0.306067373566E-01 -0.030606737356600001 0 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-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 -0.146090953012E-03 -0.000146090953012 0 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-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 0.705966204146E-03 0.00070596620414599995 0 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-030.705966204146E-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 0.125671951245E-02 0.0012567195124500001 0 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-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 0.313590831335E-02 0.0031359083133500002 0 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-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 -0.00015041643107799999 -0.00015041643107799999 6.64812e-12 0 -0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03-0.150416431078E-03-0.150416431077E-03-0.150416431077E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.237036295788E-02 0.0023703629578800001 0 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-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 -0.145189973904E-03 -0.000145189973904 0 0 -0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03-0.145189973904E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.385661810330E-02 0.0038566181033000001 0 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-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 -0.151680542408E-03 -0.00015168054240800001 0 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-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 0.113447756830E-02 0.0011344775683 0 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-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 -6.4367113013499999 -6.4367113007099999 1.42464e-09 0 -0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671129914E+01-0.643671130873E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130988E+01-0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671130071E+01-0.643671129960E+01-0.643671129960E+01-0.643671129980E+01-0.643671129980E+01-0.643671130135E+01-0.643671129979E+01-0.643671129979E+01-0.643671130135E+01-0.643671129979E+01-0.643671129979E+01-0.643671130135E+01-0.643671129979E+01-0.643671129979E+01-0.643671130135E+01-0.643671130135E+01-0.643671130135E+01-0.643671129828E+01-0.643671129979E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 1.344430914415782 1.344430914415782 0 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 1.351188670996930 1.3511886709969301 0 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 -0.323317211983553 -0.32331721198355301 0 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.036554090374405 0.036554090374404997 0 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.050504879801888 0.050504879801888003 0 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 -0.105177118522E+02 -10.5177118522 0 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+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 -2.7222286209 -2.7222286209000002 0 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.005020140884419 0.005020140884419 0 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 -3.230293212724743 -3.2302932127247428 4.12429e-16 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929873Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 1.313453412771051 1.313453412771052 6.76216e-16 0 1.3134534127710511.3134534127710511.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.3134534127710511.313453412771051Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 -3.667038449883563 -3.6670384498835631 2.42206e-16 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883564-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 -3.667038449883563 -3.6670384498835631 2.42206e-16 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883564-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929873Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 1.750198649929873 1.750198649929873 6.34341e-16 0 1.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298741.7501986499298731.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.7501986499298731.750198649929873Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 -3.230293212724743 -3.2302932127247428 4.12429e-16 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724744-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724744-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.015367750775911 0.015367750775911 0 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 -0.170032262039E+00 -0.17003226203899999 0 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+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 -0.178882251343E+00 -0.17888225134300001 0 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+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 -0.170320310331E+00 -0.17032031033100001 1.17425e-11 0 -0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310333E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00-0.170320310331E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 -0.169562375558E+00 -0.16956237555799999 0 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+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 -0.174623742212E+00 -0.174623742212 0 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+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 -0.911636536623E-06 -9.11636536623e-07 0 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-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 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.804574647188983 0.80457464718898297 0 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.734695738723E+00 0.73469573872299998 0 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+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 3.691532536434223 3.6915325364342229 0 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.003534941656640 0.00353494165664 0 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 17.200199874623529 17.200199874623518 6.19652e-16 0 17.20019987462352917.20019987462350717.20019987462352917.20019987462351517.20019987462352917.20019987462351117.20019987462352917.20019987462352217.20019987462352217.20019987462351117.20019987462351117.20019987462352217.20019987462351117.20019987462352917.20019987462352917.20019987462352917.20019987462351517.20019987462351817.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462352917.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462351117.20019987462352917.20019987462352917.20019987462351117.200199874623529Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 -0.465672945738E-02 -0.0046567294573800003 0 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-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 -0.146726946152E-02 -0.0014672694615199999 0 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-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 -0.465541396806E-02 -0.00465541396806 0 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-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 -0.466434098306E-02 -0.00466434098306 0 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-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 0.260815657919E-02 0.0026081565791900001 0 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-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 -0.000190599068492 -0.000190599068492 0 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-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 -0.339349055640E-03 -0.00033934905564000001 0 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-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 0.980940093151E-02 0.0098094009315100004 0 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-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 -0.0075284445289499997 -0.0075284445290899997 7.17279e-11 0 -0.752844452928E-02-0.752844452920E-02-0.752844452911E-02-0.752844452857E-02-0.752844452888E-02-0.752844452917E-02-0.752844452917E-02-0.752844452879E-02-0.752844452893E-02-0.752844452870E-02-0.752844452876E-02-0.752844452902E-02-0.752844452910E-02-0.752844452865E-02-0.752844452876E-02-0.752844452867E-02-0.752844452922E-02-0.752844452916E-02-0.752844452904E-02-0.752844452855E-02-0.752844452921E-02-0.752844452921E-02-0.752844452921E-02-0.752844452928E-02-0.752844452928E-02-0.752844452909E-02-0.752844452908E-02-0.752844452905E-02-0.752844452886E-02-0.752844452892E-02-0.752844452928E-02-0.752844452928E-02-0.752844452908E-02-0.752844452927E-02-0.752844452927E-02-0.752844452908E-02-0.752844452928E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 -0.0087614863493099999 -0.0087614863491199992 2.76209e-10 0 -0.876148635003E-02-0.876148634919E-02-0.876148634804E-02-0.876148635096E-02-0.876148635154E-02-0.876148635025E-02-0.876148635144E-02-0.876148635144E-02-0.876148635040E-02-0.876148635087E-02-0.876148635042E-02-0.876148634938E-02-0.876148634912E-02-0.876148634975E-02-0.876148635027E-02-0.876148634873E-02-0.876148634984E-02-0.876148634852E-02-0.876148634995E-02-0.876148634825E-02-0.876148634813E-02-0.876148634813E-02-0.876148634813E-02-0.876148635003E-02-0.876148634786E-02-0.876148634984E-02-0.876148634810E-02-0.876148634871E-02-0.876148634998E-02-0.876148634789E-02-0.876148634786E-02-0.876148634786E-02-0.876148634810E-02-0.876148634769E-02-0.876148634769E-02-0.876148634898E-02-0.876148634786E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 -0.0098079474489199993 -0.00980794744893 5.0979e-12 0 -0.980794744890E-02-0.980794744893E-02-0.980794744891E-02-0.980794744891E-02-0.980794744894E-02-0.980794744890E-02-0.980794744890E-02-0.980794744894E-02-0.980794744891E-02-0.980794744889E-02-0.980794744891E-02-0.980794744892E-02-0.980794744890E-02-0.980794744888E-02-0.980794744891E-02-0.980794744893E-02-0.980794744894E-02-0.980794744894E-02-0.980794744894E-02-0.980794744894E-02-0.980794744893E-02-0.980794744893E-02-0.980794744893E-02-0.980794744890E-02-0.980794744893E-02-0.980794744894E-02-0.980794744894E-02-0.980794744893E-02-0.980794744893E-02-0.980794744892E-02-0.980794744893E-02-0.980794744893E-02-0.980794744894E-02-0.980794744892E-02-0.980794744892E-02-0.980794744894E-02-0.980794744893E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 -0.827793953456E-02 -0.0082779395345600002 2.41602e-12 0 -0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953458E-02-0.827793953455E-02-0.827793953457E-02-0.827793953457E-02-0.827793953456E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953457E-02-0.827793953458E-02-0.827793953455E-02-0.827793953456E-02-0.827793953455E-02-0.827793953457E-02-0.827793953457E-02-0.827793953457E-02-0.827793953457E-02-0.827793953456E-02-0.827793953456E-02-0.827793953457E-02-0.827793953455E-02-0.827793953457E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953457E-02-0.827793953457E-02-0.827793953455E-02-0.827793953456E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 -0.0097527193334199999 -0.0097527193334300006 3.0761e-12 0 -0.975271933343E-02-0.975271933343E-02-0.975271933342E-02-0.975271933344E-02-0.975271933345E-02-0.975271933344E-02-0.975271933345E-02-0.975271933342E-02-0.975271933345E-02-0.975271933342E-02-0.975271933343E-02-0.975271933340E-02-0.975271933343E-02-0.975271933340E-02-0.975271933341E-02-0.975271933342E-02-0.975271933343E-02-0.975271933341E-02-0.975271933345E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933343E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933344E-02-0.975271933341E-02-0.975271933343E-02-0.975271933343E-02-0.975271933342E-02-0.975271933343E-02-0.975271933343E-02-0.975271933341E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 -0.614523994245E+00 -0.61452399424500004 0 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+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 -0.597314905695E+00 -0.59731490569500001 0 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+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 -0.588376552563E+00 -0.58837655256300003 0 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+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 -0.601709162862E+00 -0.60170916286200005 0 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+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 -0.617383381810E+00 -0.61738338180999996 0 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+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 -0.614523994245E+00 -0.61452399424500004 0 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+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 -0.611544181350E+00 -0.61154418134999999 0 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+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 -0.611545021294E+00 -0.61154502129400001 0 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+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 -0.605273198468E+00 -0.60527319846799998 0 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+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 -0.624623885392E+00 -0.62462388539199998 0 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+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 -8.0220274432699995e-05 -8.0220274432699995e-05 1.24645e-12 0 -0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-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 -0.452324222648E-02 -0.0045232422264799999 0 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-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 -0.629346529701E+00 -0.62934652970100002 0 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+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 -0.600749554011E+00 -0.60074955401100005 0 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+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 -0.58993480332299997 -0.58993480332399995 1.69507e-12 0 -0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+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 -0.595881653299E+00 -0.595881653299 0 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+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 -0.608953026888E+00 -0.60895302688800002 0 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+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 -0.611543935804E+00 -0.61154393580400002 0 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+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 1.9802000000000001e-06 1.9813e-06 0.0016151 0 0.00000197820.00000198300.00000197810.00000198210.00000197820.00000198350.00000197840.00000198040.00000198030.00000198170.00000198130.00000198080.00000198280.00000197840.00000197840.00000197840.00000198180.00000198320.00000198180.00000198180.00000198180.00000198180.00000198180.00000197820.00000197840.00000197850.00000198180.00000198210.00000198250.00000198180.00000197840.00000197840.00000198180.00000197840.00000197840.00000198180.0000019784Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 -0.911029622425E+01 -9.1102962242499999 0 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+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 0.119421504330E+02 11.942150433 0 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+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 0.119421504330E+02 11.942150433 0 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+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 -7.7442661855899999 -7.7442661855899999 7.17951e-10 0 -0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618868E+01-0.774426618540E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618003E+01-0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426618787E+01-0.774426618434E+01-0.774426618434E+01-0.774426618682E+01-0.774426618682E+01-0.774426618559E+01-0.774426618682E+01-0.774426618682E+01-0.774426618559E+01-0.774426618682E+01-0.774426618682E+01-0.774426618559E+01-0.774426618682E+01-0.774426618682E+01-0.774426618559E+01-0.774426618559E+01-0.774426618559E+01-0.774426619115E+01-0.774426618682E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 -6.42809999235 -6.42809999235 5.18038e-10 0 -0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809998939E+01-0.642809999568E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999475E+01-0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809999360E+01-0.642809998981E+01-0.642809998981E+01-0.642809998999E+01-0.642809998999E+01-0.642809999235E+01-0.642809998997E+01-0.642809998997E+01-0.642809999235E+01-0.642809998997E+01-0.642809998997E+01-0.642809999235E+01-0.642809998997E+01-0.642809998997E+01-0.642809999235E+01-0.642809999235E+01-0.642809999235E+01-0.642809998910E+01-0.642809998997E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 -0.3582893449 -0.35654543 4.42244e-06 0 -0.3565454300-0.3565454300-0.3565454300-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565470068-0.3565454300-0.3565460304-0.3565460304-0.3565460304-0.3565460304-0.3565460304-0.3565442304-0.3565459601-0.3565459601-0.3565452460-0.3565452460-0.3565452460-0.3565452460-0.3565452460-0.3565454300-0.3565452460-0.3565452460-0.3565454300-0.3565452460-0.3565452460-0.3565454300-0.3565452460-0.3565452460-0.3565454300-0.3565452460-0.3565452460-0.3565452460-0.3565452460Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 -0.848001875280E+01 -8.4800187527999995 0 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+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 -0.754271873807E+02 -75.427187380700005 0 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+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 -0.1185300850 -0.11853008499999999 0 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 -0.1257394724 -0.1257394724 0 0 -0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724-0.1257394724Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 -0.1185300854 -0.1185300854 0 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 -0.292077327941E+01 -2.9207732794100001 0 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+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 -0.281518554272E+03 -281.51855427200002 0 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+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 -0.281494799779E+03 -281.494799779 0 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+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 -0.0001787063 -0.00017870629999999999 0 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.165412608009751 0.16541260800975099 0 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 -0.409714991820E+01 -4.0971499182000004 0 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+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 -0.409677836585E+01 -4.0967783658499997 0 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+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 -0.089118611086518 -0.089118611086518001 0 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 2.935980450547099 2.935980450547099 0 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.008731955712438 0.0087319557124380005 0 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.000003641354401 3.6413544010000001e-06 0 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.112600280917E-01 0.0112600280917 0 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-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 -0.609069034682E+00 -0.60906903468200002 0 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+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 -0.612567635316 -0.612567635316 1.63244e-12 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635317E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 -0.609068776607E+00 -0.60906877660699998 0 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+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 -0.61256754941299996 -0.61256754941199998 1.63244e-12 0 -0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549412E+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+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549413E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 -14.0002460043 -14.000246004299999 0 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 -0.141634971034E+02 -14.163497103399999 0 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+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 -14.5034022524 -14.503402252400001 0 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 -14.5520435455 -14.5520435455 0 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 -14.5662767168 -14.566276716799999 0 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 -0.145636857875E+02 -14.563685787500001 0 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+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 -0.0007023080 -0.00070230800000000001 0 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 -0.0034700359 -0.0034700359000000001 0 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 -0.170754712777E-03 -0.00017075471277700001 0 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 -0.573500908078E+00 -0.57350090807800003 0 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 0.00104137484729 0.00104137484729 0.0258895 0 0.104312613924E-020.104312613924E-020.104312613924E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.102507851089E-020.104312613924E-020.106833548552E-020.106833548552E-020.106833548552E-020.106833548552E-020.106833548552E-020.102277945175E-020.102947842150E-020.102947842150E-020.102649855543E-020.103696287866E-020.103696287866E-020.103696287866E-020.103696287866E-020.104312613924E-020.104137484729E-020.104137484729E-020.104312613924E-020.103696287866E-020.103696287866E-020.104348759338E-020.104137484729E-020.104137484729E-020.104348759338E-020.104137484729E-020.104137484729E-020.104899463208E-020.104137484729E-02Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.160734238008E-02 0.0016073423800799999 0 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.200251478411E-03 0.000200251478411 0 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 0.232271778520E-03 0.00023227177852 4.30524e-12 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-03Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 0.769155421056E-03 0.00076915542105599995 1.30007e-12 0 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-030.769155421056E-03Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 -0.188181595734E+00 -0.18818159573400001 0 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 -0.161228239673E+00 -0.16122823967300001 0 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.146699955633E+00 0.14669995563300001 0 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.334467445119E-01 0.033446744511900002 0 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 2.0e-12 0.00080042617086399995 0.00080042617086399995 1.24928e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 2.0e-12 0.00080042617086399995 0.00080042617086399995 1.24928e-12 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170863E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.00081393113312400005 0.00081393113312400005 3.6858e-12 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.813931133125E-03 0.00081393113312500001 2.45724e-12 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133127E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133127E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-03Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0064638931085700003 0.0064638931110599998 3.85217e-10 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389311106E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389310857E-020.646389311110E-020.646389311110E-020.646389310857E-020.646389311110E-020.646389311110E-020.646389310857E-020.646389311110E-020.646389311110E-020.646389310857E-020.646389311110E-020.646389311110E-020.646389311110E-020.646389311110E-02Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0064656266809200004 0.00646562668341 3.85113e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-02Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0124972876295 0.0124972876336 3.28071e-10 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876336E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876295E-010.124972876338E-010.124972876338E-010.124972876295E-010.124972876338E-010.124972876338E-010.124972876295E-010.124972876338E-010.124972876338E-010.124972876295E-010.124972876338E-010.124972876338E-010.124972876338E-010.124972876338E-01Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 0.0087716206527799993 0.0087716206562900006 4.00154e-10 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065629E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065278E-020.877162065646E-020.877162065646E-020.877162065278E-020.877162065646E-020.877162065646E-020.877162065278E-020.877162065646E-020.877162065646E-020.877162065278E-020.877162065646E-020.877162065646E-020.877162065646E-020.877162065646E-02Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 0.00171895688846 0.00171895688589 1.49509e-09 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688589E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688846E-020.171895688528E-020.171895688528E-020.171895688846E-020.171895688528E-020.171895688528E-020.171895688846E-020.171895688528E-020.171895688528E-020.171895688846E-020.171895688528E-020.171895688528E-020.171895688528E-020.171895688528E-02Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.017674386846599999 0.017674386846599999 2.26318e-11 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-01Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0039278397253399997 0.0039278397253399997 1.32388e-10 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972586E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972519E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972534E-020.392783972531E-020.392783972531E-020.392783972534E-020.392783972531E-020.392783972531E-020.392783972534E-020.392783972531E-020.392783972531E-020.392783972534E-020.392783972531E-020.392783972531E-020.392783972531E-020.392783972531E-02Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 -0.734794690516E-02 -0.0073479469051600001 1.3609e-12 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690517E-02-0.734794690517E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690517E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.379102174525E-01 0.037910217452499999 0 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 -25.423499443424980 -25.423499443424976 5.58965e-16 0 -25.423499443424976-25.423499443424980-25.423499443424973-25.423499443424980-25.423499443424983-25.423499443424983-25.423499443424980-25.423499443424976-25.423499443424983-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424991-25.423499443424980-25.423499443424973-25.423499443424973-25.423499443424980-25.423499443424976-25.423499443424969-25.423499443424969-25.423499443424969-25.423499443424980-25.423499443424976-25.423499443424976-25.423499443424976-25.423499443424980-25.423499443424976-25.423499443424980-25.423499443424980-25.423499443424976-25.423499443424976-25.423499443424976-25.423499443424973-25.423499443424980-25.423499443424980-25.423499443424969-25.423499443424976Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 -0.110975214201E+01 -1.1097521420100001 0 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 -0.785339124023E-02 -0.0078533912402300003 0 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.110355972496E+00 0.110355972496 0 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+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-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.103662033913E+00 0.103662033913 0 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.709668226001E-03 0.00070966822600100003 0 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 0.0095586840152099995 0.0095586840152099995 2.0923e-12 0 0.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401520E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401520E-020.955868401523E-020.955868401521E-02Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.116427166940E-01 0.011642716694000001 0 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 0.014663352649999999 0.014663352649999999 2.72789e-10 0 0.146633526500E-010.146633526504E-010.146633526500E-010.146633526479E-010.146633526488E-010.146633526479E-010.146633526488E-010.146633526496E-010.146633526533E-010.146633526483E-010.146633526535E-010.146633526536E-010.146633526535E-010.146633526508E-010.146633526492E-010.146633526488E-010.146633526520E-010.146633526520E-010.146633526461E-010.146633526514E-010.146633526511E-010.146633526516E-010.146633526516E-010.146633526500E-010.146633526500E-010.146633526500E-010.146633526504E-010.146633526516E-010.146633526516E-010.146633526513E-010.146633526500E-010.146633526500E-010.146633526513E-010.146633526483E-010.146633526468E-010.146633526540E-010.146633526500E-01Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0010863072 0.0010863072 0 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.276479131856E-02 0.0027647913185599999 0 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.503664372190E-02 0.0050366437219000002 0 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 -0.0000637288 -6.3728799999999999e-05 0 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 -0.0000637306 -6.3730600000000003e-05 0 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 -0.0061030813 -0.0061030813000000003 0 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 -0.0061030820 -0.0061030820000000001 0 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.347129306924E-01 0.034712930692299998 2.88087e-12 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306924E-010.347129306923E-010.347129306923E-010.347129306923E-010.347129306923E-01Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.5616272352 0.56162723520000002 0 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 1503.8296069999999 1503.8283429999999 4.68205e-06 0 1503.8252591503.8266131503.8320721503.8258571503.8287811503.8275741503.829372 1503.8238091503.8283951503.8305421503.8254141503.8300231503.8283431503.8332601503.8281541503.8270641503.8260361503.8258261503.8213021503.8276041503.8261981503.8318641503.8330711503.8291981503.8316461503.8305011503.8297591503.8274091503.8330711503.8330711503.8309551503.8254721503.8271761503.8292751503.828226Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 1721.1518249999999 1721.1518289999999 9.2961e-09 0 1721.1518351721.1518331721.1518211721.1518351721.1518281721.1518301721.151827 1721.1518381721.1518291721.1518251721.1518351721.1518241721.1518291721.1518181721.1518301721.1518321721.1518341721.1518351721.1518451721.1518311721.1518331721.1518201721.1518181721.1518271721.1518221721.1518241721.1518251721.1518311721.1518181721.1518181721.1518221721.1518351721.1518321721.1518271721.151829Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 1434.154489 1434.154489 0 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 1720.504999 1720.504999 0 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 1434.156631 1434.1566310000001 0 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 1720.504985 1720.504985 0 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 1720.506967 1720.506967 0 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.005710 0.0057099999999999998 0 0 0.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 1736.710173 1736.7101729999999 0 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 -37.593284 -37.593283999999997 0 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 1736.710173 1736.7101729999999 0 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_mode_sel.inp 18 2.0e-05 3370.3251460000001 0.999947 1 3370.3298193370.3251463370.3298193370.3251463370.3298193370.3251463370.329819 3370.3251463370.3251460.1791783370.3251463370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3251463370.3298193370.3298193370.3298193370.3251463370.3251463370.3251463370.3251463370.3298193370.3298193370.3251463370.3298193370.3298193370.3251463370.329819Fist/regtest-5-vib/wat_mode_sel.inp
Fist/regtest-5-vib/wat_mode_sel_range.inp 18 7.0e-08 1736.7185340000001 0.999735 16 7.1623151736.7185347.1623151736.7185347.1623151736.7185347.162315 1736.7185341736.7185340.4609881736.7185347.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185341736.7185341736.7185341736.7185347.1623157.1623157.1623151736.7185341736.7185341736.7185341736.7185347.1623157.1623151736.7185347.1623157.1623151736.7185347.162315Fist/regtest-5-vib/wat_mode_sel_range.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 -0.170754712778E-03 -0.00017075471277799999 0 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-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 -0.170754712778E-03 -0.00017075471277799999 0 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-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 -0.464085736111E+01 -4.6408573611100001 0 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+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 0.130398739829E+02 13.0398739829 0 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+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 -123.353543684 -123.353543684 0 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+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 -125.33168188099999 -125.33168188099999 0 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+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 -123.302841454 -123.302841454 0 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+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 0.10945072437 0.109450724368 1.8273e-11 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724367E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724370E+000.109450724368E+000.109450724368E+000.109450724370E+000.109450724368E+000.109450724368E+000.109450724370E+000.109450724368E+000.109450724368E+000.109450724370E+000.109450724368E+000.109450724368E+000.109450724368E+000.109450724368E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.115267385339E+00 0.11526738533899999 0 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+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 0.115267385339E+00 0.11526738533899999 0 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+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 -0.211229954170E+00 -0.21122995417000001 0 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+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 0.737253314905E+00 0.73725331490500001 0 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+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 -0.857747949868E+02 -85.774794986800003 0 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+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 0.21873884825500001 0.21873884825500001 5.486e-11 0 0.218738848255E+000.218738848255E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848257E+000.218738848243E+000.218738848243E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848243E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+000.218738848255E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 -0.201482786158E+01 -2.0148278615800002 0 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+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-02 125.767 125.767 0 0 125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767125.767Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 443.013 443.01299999999998 0 0 443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013443.013Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.183700943310E-02 0.0018370094331 0 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-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 -0.111390529409E-01 -0.0111390529409 0 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-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 -0.971545611681E+02 -97.154561168100003 0 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+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 -0.611544181350E+00 -0.61154418134999999 0 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+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 -123.353543684 -123.353543684 0 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+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 0.127003379061E+01 1.2700337906100001 0 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+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 -0.343343965527E+01 -3.4334396552699999 0 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+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 -0.441068723056E+01 -4.4106872305599998 0 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+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 -0.168775130786E+01 -1.6877513078599999 0 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+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 -0.759727944846E+01 -7.5972794484600001 0 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+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 -0.441068723056E+01 -4.4106872305599998 0 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+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 0.184419373617E-01 0.018441937361699998 0 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-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 -0.437747928494E+00 -0.43774792849400002 0 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+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 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.1143720633 0.11437206329999999 0 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 0.0064656266809200004 0.00646562668341 3.85113e-10 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668341E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668092E-020.646562668346E-020.646562668346E-020.646562668346E-020.646562668346E-02Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 0.017674386846599999 0.017674386846599999 2.26318e-11 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868465E-010.176743868469E-010.176743868469E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868465E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868470E-010.176743868466E-010.176743868466E-010.176743868466E-010.176743868466E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 -0.237349831229E+01 -2.3734983122900002 0 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+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 -0.237349831229E+01 -2.3734983122900002 0 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+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 -0.237349831229E+01 -2.3734983122900002 0 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+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 0.110355972496E+00 0.110355972496 0 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+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 -0.559829150856E-01 -0.0559829150856 0 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-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 -0.576203680700E-01 -0.057620368069999997 0 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-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 -0.075739572366600005 -0.075739572366600005 0 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-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 -0.561022623398E-02 -0.0056102262339799997 0 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-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 -0.138487875314E-01 -0.0138487875314 0 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-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 -0.507683890563E+02 -50.768389056300002 0 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+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 0.124331490580E-01 0.012433149058 0 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-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 0.124331490580E-01 0.012433149058 0 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-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 0.123695356882E-03 0.000123695356882 0 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-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 0.111776817045E-02 0.0011177681704499999 0 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-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 0.396688628991E-02 0.0039668862899099998 0 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-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 -0.146090953012E-03 -0.000146090953012 0 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-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.367836190353E-03 0.00036783619035299998 0 0 0.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-030.367836190353E-03Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 1 1 0 0 1111111111111111111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 -0.774510363915E+02 -77.451036391499997 0 0 -0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02-0.774510363915E+02Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 -77.461096471996356 -77.461096471996385 1.00902e-14 0 -77.461096471996342-77.461096471996413-77.461096471996299-77.461096471996385-77.461096471996356-77.461096471996385-77.461096471996328-77.461096471995603-77.461096471995617-77.461096471996385-77.461096471996385-77.461096471995702-77.461096471996399-77.461096471996314-77.461096471996342-77.461096471996342-77.461096471996470-77.461096471996498-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996342-77.461096471996342-77.461096471996314-77.461096471996385-77.461096471996470-77.461096471996527-77.461096471996385-77.461096471996342-77.461096471996342-77.461096471996385-77.461096471996342-77.461096471996342-77.461096471996470-77.461096471996342Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
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Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 -77.461096471996385 -77.461096471996413 1.46766e-15 0 -77.461096471996385-77.461096471996399-77.461096471996413-77.461096471996385-77.461096471996385-77.461096471996342-77.461096471996427-77.461096471996342-77.461096471996299-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996399-77.461096471996385-77.461096471996385-77.461096471996385-77.461096471996470-77.461096471996484-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996385-77.461096471996470-77.461096471996470-77.461096471996385-77.461096471996470-77.461096471996470-77.461096471996385-77.461096471996470-77.461096471996470-77.461096471996385-77.461096471996470-77.461096471996470-77.461096471996470-77.461096471996470Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
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Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 -77.461096482422832 -77.461096482420373 4.73322e-14 3 -77.461096482422874-77.461096482420359-77.461096482422832-77.461096482420359-77.461096482422874-77.461096482420345-77.461096482422818-77.461096482423628-77.461096482423628-77.461096482420359-77.461096482420359-77.461096482424040-77.461096482420359-77.461096482422832-77.461096482422874-77.461096482422874-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482422832-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482420359-77.461096482422874-77.461096482422874-77.461096482420359-77.461096482422874Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
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Fist/regtest-7-1/UO2-4x4x4-core-forces.inp 43 1.0e-14 0 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-core-forces.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.6877e-06 1.3197700000000001e-05 0.831221 0 0.00000247430.00001372250.00000225710.00001367580.00000245540.00001319770.00000222750.00000285600.00000268750.00001373190.00001372260.00000297080.00001376960.00000222870.00000248370.00000243670.00001372260.00001369350.00001372260.00001373200.00001374130.00001372260.00001372260.00000247430.00000245550.00000237030.00001373190.00001372260.00001343190.00001373190.00000245550.00000245550.00001373190.00000246490.00000246490.00001372500.0000024555Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp 44 1.0e-14 0 0 0 0 0.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.0000000.000000Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp
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Fist/regtest-7-1/uo2_nvt_2.inp 2 1.0e-14 -0.708697516574E+01 -7.0869751657400002 0 0 -0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01-0.708697516574E+01Fist/regtest-7-1/uo2_nvt_2.inp
Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 -0.707933127356E+01 -7.0793312735600002 0 0 -0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01Fist/regtest-7-1/uo2_nvt_3.inp
Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 -0.708325654905E+01 -7.0832565490499997 0 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+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 -0.118520483143E+03 -118.52048314300001 0 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+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 -0.118483192177E+03 -118.48319217700001 0 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+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
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Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 -0.118264970082E+03 -118.264970082 0 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+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 -0.117998080269E+03 -117.998080269 0 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+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 -0.118479980258E+03 -118.479980258 0 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+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 -0.118474601750E+03 -118.47460175000001 0 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+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 -0.118520798627E+03 -118.520798627 0 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+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 -0.118497693908E+03 -118.497693908 0 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+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
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Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 -0.118456366184E+03 -118.456366184 0 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+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 -0.118475372005E+03 -118.475372005 0 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+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 -0.118490839488E+03 -118.49083948800001 0 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+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
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 -0.118434129293E+03 -118.434129293 0 0 -0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose.inp 2 1.0e-14 -0.118490839488E+03 -118.49083948800001 0 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+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_shnose.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 -0.118480159371E+03 -118.480159371 0 0 -0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03-0.118480159371E+03Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp 11 5.0e-09 -118.44029788929353 -118.44029788929353 2.48788e-09 0 -118.440298183958134-118.440297889293532-118.440298183958191-118.440297889293532-118.440298183958134-118.440297889293419-118.440298183958078-118.440297934548994-118.440297934549051-118.440297889293589-118.440297889293390-118.440297601975146-118.440297889293504-118.440298183958078-118.440298183958078-118.440298183958134-118.440297889293532-118.440297889293532-118.440297889293419-118.440297889293475-118.440297889293475-118.440297889293475-118.440297889293532-118.440298183958191-118.440298183958134-118.440298183958078-118.440297889293532-118.440297889293362-118.440297889293362-118.440297889293419-118.440298183958134-118.440298183958134-118.440297889293475-118.440298183958078-118.440298183958078-118.440297889293447-118.440298183958078Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0e-14 -118.496049653055763 -118.49604965305574 1.43912e-15 0 -118.496049653055763-118.496049653055735-118.496049653055763-118.496049653055678-118.496049653055763-118.496049653055792-118.496049653055763-118.496049653055707-118.496049653055735-118.496049653055564-118.496049653055564-118.496049653055707-118.496049653055621-118.496049653055650-118.496049653055650-118.496049653055707-118.496049653055735-118.496049653055792-118.496049653055735-118.496049653055735-118.496049653055735-118.496049653055735-118.496049653055735-118.496049653055763-118.496049653055763-118.496049653055763-118.496049653055678-118.496049653055678-118.496049653055792-118.496049653055735-118.496049653055763-118.496049653055763-118.496049653055678-118.496049653055820-118.496049653055820-118.496049653055650-118.496049653055763Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0e-14 -118.466826735735538 -118.46682673573548 1.19956e-15 0 -118.466826735735538-118.466826735735395-118.466826735735481-118.466826735735424-118.466826735735538-118.466826735735538-118.466826735735481-118.466826735735538-118.466826735735538-118.466826735735339-118.466826735735424-118.466826735735538-118.466826735735424-118.466826735735424-118.466826735735538-118.466826735735538-118.466826735735339-118.466826735735509-118.466826735735367-118.466826735735395-118.466826735735339-118.466826735735339-118.466826735735339-118.466826735735538-118.466826735735481-118.466826735735538-118.466826735735339-118.466826735735339-118.466826735735395-118.466826735735339-118.466826735735481-118.466826735735481-118.466826735735339-118.466826735735481-118.466826735735481-118.466826735735410-118.466826735735481Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0e-14 -118.436663515106090 -118.43666351510603 1.43984e-15 0 -118.436663515106090-118.436663515106090-118.436663515105977-118.436663515106147-118.436663515105920-118.436663515106034-118.436663515105977-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106090-118.436663515106204-118.436663515105920-118.436663515105920-118.436663515105920-118.436663515106034-118.436663515106204-118.436663515105977-118.436663515106090-118.436663515106034-118.436663515105977-118.436663515105977-118.436663515106090-118.436663515106034-118.436663515106034-118.436663515105977-118.436663515106090-118.436663515106147-118.436663515106034-118.436663515106034-118.436663515106034-118.436663515106034-118.436663515106090-118.436663515106034-118.436663515106190-118.436663515106034Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0e-14 -118.419914424522517 -118.41991442452257 1.20004e-15 0 -118.419914424522517-118.419914424522574-118.419914424522517-118.419914424522631-118.419914424522574-118.419914424522688-118.419914424522574-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522716-118.419914424522574-118.419914424522659-118.419914424522517-118.419914424522574-118.419914424522517-118.419914424522574-118.419914424522574-118.419914424522574-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522574-118.419914424522517-118.419914424522460-118.419914424522517-118.419914424522631-118.419914424522631-118.419914424522631-118.419914424522574-118.419914424522460-118.419914424522460-118.419914424522574-118.419914424522517-118.419914424522517-118.419914424522631-118.419914424522460Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0e-14 -77.447361627232752 -77.447361627232738 1.65141e-15 0 -77.447361627232752-77.447361627232652-77.447361627232752-77.447361627232681-77.447361627232752-77.447361627232709-77.447361627232766-77.447361627232851-77.447361627232866-77.447361627232667-77.447361627232709-77.447361627232851-77.447361627232624-77.447361627232752-77.447361627232738-77.447361627232766-77.447361627232667-77.447361627232681-77.447361627232652-77.447361627232681-77.447361627232652-77.447361627232652-77.447361627232723-77.447361627232766-77.447361627232738-77.447361627232766-77.447361627232709-77.447361627232738-77.447361627232652-77.447361627232667-77.447361627232738-77.447361627232738-77.447361627232709-77.447361627232766-77.447361627232780-77.447361627232695-77.447361627232766Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0e-14 -77.423550550309457 -77.42355055030967 2.93675e-15 0 -77.423550550309457-77.423550550309756-77.423550550309457-77.423550550309713-77.423550550309457-77.423550550309699-77.423550550309443-77.423550550309514-77.423550550309528-77.423550550309770-77.423550550309699-77.423550550309457-77.423550550309741-77.423550550309457-77.423550550309443-77.423550550309457-77.423550550309756-77.423550550309699-77.423550550309670-77.423550550309699-77.423550550309727-77.423550550309727-77.423550550309713-77.423550550309443-77.423550550309457-77.423550550309443-77.423550550309699-77.423550550309756-77.423550550309741-77.423550550309713-77.423550550309457-77.423550550309457-77.423550550309727-77.423550550309457-77.423550550309471-77.423550550309713-77.423550550309457Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0e-14 -118.496676418722132 -118.49667641872227 2.63838e-15 0 -118.496676418722132-118.496676418722274-118.496676418722132-118.496676418722387-118.496676418722075-118.496676418722330-118.496676418722132-118.496676418722188-118.496676418722217-118.496676418722330-118.496676418722274-118.496676418722160-118.496676418722274-118.496676418722245-118.496676418722188-118.496676418721961-118.496676418722444-118.496676418722274-118.496676418722330-118.496676418722387-118.496676418722330-118.496676418722330-118.496676418722387-118.496676418722075-118.496676418722132-118.496676418722188-118.496676418722387-118.496676418722330-118.496676418722330-118.496676418722330-118.496676418722132-118.496676418722132-118.496676418722387-118.496676418722075-118.496676418722018-118.496676418722473-118.496676418722132Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0e-14 -118.46820095021982 -118.46820095021968 3.35874e-15 0 -118.468200950219966-118.468200950219568-118.468200950220023-118.468200950219483-118.468200950220023-118.468200950219369-118.468200950220023-118.468200950219767-118.468200950219796-118.468200950219568-118.468200950219511-118.468200950219824-118.468200950219455-118.468200950219966-118.468200950219966-118.468200950220023-118.468200950219568-118.468200950219625-118.468200950219511-118.468200950219568-118.468200950219682-118.468200950219625-118.468200950219511-118.468200950220023-118.468200950219909-118.468200950219966-118.468200950219568-118.468200950219511-118.468200950219625-118.468200950219625-118.468200950219909-118.468200950219909-118.468200950219511-118.468200950219966-118.468200950219966-118.468200950219284-118.468200950219966Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0e-14 -77.451043466455289 -77.45104346645526 1.28437e-15 0 -77.451043466455289-77.451043466455246-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455218-77.451043466455317-77.451043466455360-77.451043466455360-77.451043466455218-77.451043466455218-77.451043466455346-77.451043466455246-77.451043466455303-77.451043466455289-77.451043466455303-77.451043466455218-77.451043466455246-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455289-77.451043466455303-77.451043466455317-77.451043466455218-77.451043466455218-77.451043466455260-77.451043466455218-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455303Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0e-14 -77.422933585101291 -77.422933585101362 1.28484e-15 0 -77.422933585101291-77.422933585101362-77.422933585101291-77.422933585101404-77.422933585101305-77.422933585101390-77.422933585101276-77.422933585101390-77.422933585101390-77.422933585101376-77.422933585101362-77.422933585101376-77.422933585101404-77.422933585101262-77.422933585101291-77.422933585101305-77.422933585101390-77.422933585101376-77.422933585101404-77.422933585101404-77.422933585101390-77.422933585101390-77.422933585101376-77.422933585101291-77.422933585101347-77.422933585101305-77.422933585101347-77.422933585101390-77.422933585101362-77.422933585101376-77.422933585101347-77.422933585101347-77.422933585101390-77.422933585101276-77.422933585101319-77.422933585101347-77.422933585101291Fist/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 -118.508379553618425 -118.50837955361817 2.15846e-15 0 -118.508379553618425-118.508379553618056-118.508379553618425-118.508379553618170-118.508379553618425-118.508379553617999-118.508379553618425-118.508379553618227-118.508379553618227-118.508379553618170-118.508379553618170-118.508379553618170-118.508379553618113-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618227-118.508379553618056-118.508379553618113-118.508379553618170-118.508379553618113-118.508379553618113-118.508379553618113-118.508379553618425-118.508379553618425-118.508379553618369-118.508379553618113-118.508379553618113-118.508379553618056-118.508379553618170-118.508379553618425-118.508379553618425-118.508379553618170-118.508379553618425-118.508379553618425-118.508379553618155-118.508379553618425Fist/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 -118.506726020459837 -118.50672602045995 3.83731e-15 0 -118.506726020459837-118.506726020459951-118.506726020459837-118.506726020460292-118.506726020459837-118.506726020460121-118.506726020459837-118.506726020459922-118.506726020459894-118.506726020460121-118.506726020460064-118.506726020459865-118.506726020460121-118.506726020459780-118.506726020459780-118.506726020459780-118.506726020460349-118.506726020460121-118.506726020460349-118.506726020460349-118.506726020460235-118.506726020460292-118.506726020460292-118.506726020459780-118.506726020459780-118.506726020459837-118.506726020460292-118.506726020460292-118.506726020460121-118.506726020460292-118.506726020459780-118.506726020459780-118.506726020460292-118.506726020459780-118.506726020459837-118.506726020460405-118.506726020459837Fist/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 -77.451036422535751 -77.451036422535879 1.83482e-15 0 -77.451036422535751-77.451036422535879-77.451036422535736-77.451036422535907-77.451036422535751-77.451036422535907-77.451036422535751-77.451036422535807-77.451036422535807-77.451036422535907-77.451036422535879-77.451036422535793-77.451036422535893-77.451036422535736-77.451036422535751-77.451036422535751-77.451036422535893-77.451036422535935-77.451036422535893-77.451036422535893-77.451036422535893-77.451036422535893-77.451036422535893-77.451036422535751-77.451036422535765-77.451036422535765-77.451036422535893-77.451036422535893-77.451036422535893-77.451036422535879-77.451036422535765-77.451036422535765-77.451036422535893-77.451036422535765-77.451036422535765-77.451036422535893-77.451036422535765Fist/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 -77.426818554410275 -77.426818554410261 1.10124e-15 0 -77.426818554410275-77.426818554410318-77.426818554410261-77.426818554410232-77.426818554410261-77.426818554410303-77.426818554410261-77.426818554410190-77.426818554410204-77.426818554410247-77.426818554410232-77.426818554410175-77.426818554410261-77.426818554410275-77.426818554410275-77.426818554410275-77.426818554410232-77.426818554410289-77.426818554410232-77.426818554410232-77.426818554410232-77.426818554410232-77.426818554410247-77.426818554410275-77.426818554410275-77.426818554410289-77.426818554410247-77.426818554410261-77.426818554410261-77.426818554410232-77.426818554410275-77.426818554410275-77.426818554410247-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410275Fist/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 -77.401271299843842 -77.401271299843842 9.17999e-16 0 -77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843870-77.401271299843827-77.401271299843856-77.401271299843827-77.401271299843799-77.401271299843785-77.401271299843856-77.401271299843842-77.401271299843813-77.401271299843870-77.401271299843827-77.401271299843813-77.401271299843813-77.401271299843856-77.401271299843870-77.401271299843856-77.401271299843856-77.401271299843856-77.401271299843856-77.401271299843870-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843884-77.401271299843870-77.401271299843856-77.401271299843842-77.401271299843842-77.401271299843884-77.401271299843827-77.401271299843827-77.401271299843913-77.401271299843827Fist/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 -77.384189078997920 -77.384189078997892 9.18201e-16 0 -77.384189078997920-77.384189078997821-77.384189078997892-77.384189078997878-77.384189078997920-77.384189078997849-77.384189078997920-77.384189078997892-77.384189078997906-77.384189078997835-77.384189078997835-77.384189078997892-77.384189078997878-77.384189078997920-77.384189078997935-77.384189078997935-77.384189078997849-77.384189078997849-77.384189078997849-77.384189078997849-77.384189078997849-77.384189078997849-77.384189078997892-77.384189078997920-77.384189078997935-77.384189078997920-77.384189078997835-77.384189078997906-77.384189078997920-77.384189078997835-77.384189078997935-77.384189078997935-77.384189078997892-77.384189078997935-77.384189078997949-77.384189078997892-77.384189078997920Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 -77.223324647986928 -77.223324647991376 4.02458e-13 0 -77.223324647984967-77.223324647984967-77.223324647984981-77.223324647985493-77.223324647985564-77.223324647985535-77.223324647985592-77.223324647985748-77.223324647985748-77.223324647987056-77.223324647992939-77.223324647992996-77.223324647993010-77.223324647992996-77.223324647992825-77.223324647988207-77.223324647991376-77.223324647991433-77.223324648001451-77.223324647995867-77.223324647986004-77.223324647991291-77.223324647991177-77.223324647984967-77.223324648008088-77.223324648008102-77.223324647984896-77.223324648008060-77.223324648008131-77.223324647987070-77.223324648008088-77.223324648008088-77.223324647984782-77.223324648011953-77.223324648011953-77.223324648022455-77.223324648008287Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 -77.461096482420359 -77.461096482420359 7.33832e-16 0 -77.461096482420359-77.461096482420373-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420388-77.461096482420302-77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420345-77.461096482420359-77.461096482420359-77.461096482420331-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 -77.461096482422946 -77.461096482420373 4.45803e-14 0 -77.461096482423017-77.461096482420359-77.461096482422960-77.461096482420359-77.461096482423017-77.461096482420373-77.461096482422988-77.461096482423812-77.461096482423827-77.461096482420359-77.461096482420359-77.461096482423628-77.461096482420359-77.461096482422960-77.461096482423017-77.461096482423017-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482422960-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482420359-77.461096482423017-77.461096482423017-77.461096482420359-77.461096482423017Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 -118.53015882785337 -118.53015882784533 7.21752e-14 0 -118.530158827853711-118.530158827845327-118.530158827853768-118.530158827844645-118.530158827853882-118.530158827845099-118.530158827853882-118.530158827853029-118.530158827852944-118.530158827844645-118.530158827844645-118.530158827852972-118.530158827845213-118.530158827853711-118.530158827853654-118.530158827853768-118.530158827844872-118.530158827845327-118.530158827844758-118.530158827844758-118.530158827844417-118.530158827844701-118.530158827844758-118.530158827853711-118.530158827853654-118.530158827853711-118.530158827844758-118.530158827844645-118.530158827845327-118.530158827844815-118.530158827853654-118.530158827853654-118.530158827844758-118.530158827853825-118.530158827853768-118.530158827844375-118.530158827853597Fist/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 -118.530158827850585 -118.5301588278509 4.7837e-13 0 -118.530158827850585-118.530158827855445-118.530158827849561-118.530158827850215-118.530158827851153-118.530158827850386-118.530158827848652-118.530158827852290-118.530158827852404-118.530158827849760-118.530158827852091-118.530158827851608-118.530158827849817-118.530158827794196-118.530158827851437-118.530158827849903-118.530158827849306-118.530158827849760-118.530158827849874-118.530158827850897-118.530158827842655-118.530158827849874-118.530158827849874-118.530158827850585-118.530158827851665-118.530158827851722-118.530158827851920-118.530158827852546-118.530158827851068-118.530158827850386-118.530158827851665-118.530158827851665-118.530158827851920-118.530158827852347-118.530158827852347-118.530158827849064-118.530158827851665Fist/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 -118.530158827854791 -118.53015882785502 5.27526e-15 0 -118.530158827854791-118.530158827855075-118.530158827854734-118.530158827855445-118.530158827854819-118.530158827855132-118.530158827854791-118.530158827855587-118.530158827855558-118.530158827855217-118.530158827855217-118.530158827855246-118.530158827854962-118.530158827854535-118.530158827854677-118.530158827855018-118.530158827854905-118.530158827855075-118.530158827855445-118.530158827855217-118.530158827855331-118.530158827855445-118.530158827855445-118.530158827854791-118.530158827854990-118.530158827854621-118.530158827855473-118.530158827855644-118.530158827855018-118.530158827855502-118.530158827854990-118.530158827854990-118.530158827855331-118.530158827854962-118.530158827854962-118.530158827854919-118.530158827854990Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 -77.461096432231159 -77.461096432231216 1.28421e-15 0 -77.461096432231159-77.461096432231258-77.461096432231159-77.461096432231216-77.461096432231159-77.461096432231273-77.461096432231159-77.461096432231315-77.461096432231301-77.461096432231216-77.461096432231230-77.461096432231301-77.461096432231301-77.461096432231159-77.461096432231159-77.461096432231173-77.461096432231230-77.461096432231301-77.461096432231230-77.461096432231230-77.461096432231230-77.461096432231230-77.461096432231230-77.461096432231159-77.461096432231173-77.461096432231173-77.461096432231216-77.461096432231230-77.461096432231258-77.461096432231230-77.461096432231173-77.461096432231173-77.461096432231216-77.461096432231173-77.461096432231173-77.461096432231230-77.461096432231173Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-14 -77.448416774070523 -77.448416774070523 6.42208e-15 0 -77.448416774070552-77.448416774070481-77.448416774070552-77.448416774070637-77.448416774070665-77.448416774070779-77.448416774070651-77.448416774070878-77.448416774070893-77.448416774070438-77.448416774070452-77.448416774070864-77.448416774070523-77.448416774070523-77.448416774070552-77.448416774070523-77.448416774070424-77.448416774070438-77.448416774070438-77.448416774070040-77.448416774070040-77.448416774070026-77.448416774070026-77.448416774070552-77.448416774070779-77.448416774070779-77.448416774070466-77.448416774070040-77.448416774070097-77.448416774070466-77.448416774070779-77.448416774070779-77.448416774070466-77.448416774070580-77.448416774070566-77.448416774070040-77.448416774070793Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 -77.448416774069074 -77.448416774068605 3.30278e-14 0 -77.448416774069074-77.448416774068249-77.448416774068164-77.448416774067127-77.448416774067780-77.448416774067994-77.448416774069059-77.448416774069358-77.448416774068619-77.448416774069457-77.448416774069457-77.448416774068761-77.448416774068264-77.448416774068164-77.448416774068164-77.448416774068150-77.448416774068875-77.448416774069770-77.448416774068875-77.448416774068875-77.448416774068875-77.448416774068875-77.448416774068875-77.448416774069074-77.448416774068605-77.448416774068548-77.448416774068050-77.448416774066047-77.448416774067269-77.448416774069457-77.448416774068605-77.448416774068605-77.448416774069457-77.448416774068605-77.448416774068605-77.448416774069017-77.448416774068605Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 -77.448416774070864 -77.448416774070893 4.22022e-15 0 -77.448416774070651-77.448416774070907-77.448416774070637-77.448416774070978-77.448416774070608-77.448416774070893-77.448416774070608-77.448416774070722-77.448416774070694-77.448416774071021-77.448416774070907-77.448416774070793-77.448416774070935-77.448416774070651-77.448416774070623-77.448416774070623-77.448416774071006-77.448416774070893-77.448416774071006-77.448416774071006-77.448416774071006-77.448416774071006-77.448416774070992-77.448416774070651-77.448416774070566-77.448416774070608-77.448416774070964-77.448416774070978-77.448416774070978-77.448416774070935-77.448416774070566-77.448416774070566-77.448416774070992-77.448416774070566-77.448416774070566-77.448416774070964-77.448416774070594Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 -77.447361627232752 -77.447361627232738 1.65141e-15 0 -77.447361627232752-77.447361627232681-77.447361627232738-77.447361627232681-77.447361627232752-77.447361627232681-77.447361627232738-77.447361627232866-77.447361627232866-77.447361627232667-77.447361627232709-77.447361627232851-77.447361627232652-77.447361627232738-77.447361627232738-77.447361627232766-77.447361627232667-77.447361627232709-77.447361627232652-77.447361627232681-77.447361627232652-77.447361627232652-77.447361627232723-77.447361627232766-77.447361627232738-77.447361627232766-77.447361627232709-77.447361627232738-77.447361627232667-77.447361627232667-77.447361627232738-77.447361627232738-77.447361627232709-77.447361627232766-77.447361627232780-77.447361627232695-77.447361627232766Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 -118.468476040377197 -118.46847604037723 9.59638e-16 0 -118.468476040377197-118.468476040377340-118.468476040377141-118.468476040377169-118.468476040377197-118.468476040377226-118.468476040377141-118.468476040377141-118.468476040377141-118.468476040377169-118.468476040377169-118.468476040377141-118.468476040377112-118.468476040377141-118.468476040377197-118.468476040377197-118.468476040377283-118.468476040377340-118.468476040377226-118.468476040377340-118.468476040377283-118.468476040377340-118.468476040377283-118.468476040377254-118.468476040377254-118.468476040377254-118.468476040377226-118.468476040377283-118.468476040377283-118.468476040377340-118.468476040377254-118.468476040377254-118.468476040377226-118.468476040377197-118.468476040377197-118.468476040377254-118.468476040377197Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 -77.400614122543701 -77.400614122543743 1.28521e-15 0 -77.400614122543701-77.400614122543786-77.400614122543743-77.400614122543729-77.400614122543729-77.400614122543786-77.400614122543715-77.400614122543686-77.400614122543686-77.400614122543786-77.400614122543701-77.400614122543644-77.400614122543828-77.400614122543701-77.400614122543729-77.400614122543729-77.400614122543729-77.400614122543757-77.400614122543772-77.400614122543743-77.400614122543743-77.400614122543786-77.400614122543743-77.400614122543715-77.400614122543772-77.400614122543715-77.400614122543757-77.400614122543757-77.400614122543786-77.400614122543800-77.400614122543772-77.400614122543772-77.400614122543686-77.400614122543701-77.400614122543715-77.400614122543772-77.400614122543772Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 -77.451043466455289 -77.451043466455289 9.17409e-16 0 -77.451043466455289-77.451043466455260-77.451043466455317-77.451043466455218-77.451043466455303-77.451043466455218-77.451043466455317-77.451043466455360-77.451043466455332-77.451043466455218-77.451043466455218-77.451043466455346-77.451043466455232-77.451043466455303-77.451043466455289-77.451043466455303-77.451043466455218-77.451043466455246-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455218-77.451043466455289-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455218-77.451043466455289-77.451043466455218-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455303-77.451043466455303-77.451043466455218-77.451043466455303Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 -118.461799043114780 -118.46179904311504 3.119e-15 0 -118.461799043114780-118.461799043115093-118.461799043114723-118.461799043115093-118.461799043114752-118.461799043115207-118.461799043114809-118.461799043114723-118.461799043114667-118.461799043115036-118.461799043115064-118.461799043114752-118.461799043115121-118.461799043114695-118.461799043114695-118.461799043114667-118.461799043115036-118.461799043115093-118.461799043115036-118.461799043115036-118.461799043115036-118.461799043115036-118.461799043115036-118.461799043114780-118.461799043114809-118.461799043114809-118.461799043115036-118.461799043115036-118.461799043115093-118.461799043115036-118.461799043114809-118.461799043114809-118.461799043115036-118.461799043114809-118.461799043114809-118.461799043115136-118.461799043114809Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 -77.400354384089582 -77.400354384089667 1.46882e-15 0 -77.400354384089582-77.400354384089738-77.400354384089553-77.400354384089695-77.400354384089610-77.400354384089695-77.400354384089553-77.400354384089653-77.400354384089667-77.400354384089667-77.400354384089667-77.400354384089667-77.400354384089695-77.400354384089610-77.400354384089638-77.400354384089638-77.400354384089695-77.400354384089781-77.400354384089695-77.400354384089695-77.400354384089695-77.400354384089695-77.400354384089738-77.400354384089582-77.400354384089610-77.400354384089553-77.400354384089709-77.400354384089752-77.400354384089781-77.400354384089695-77.400354384089610-77.400354384089610-77.400354384089724-77.400354384089624-77.400354384089624-77.400354384089766-77.400354384089610Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 -77.451036391549238 -77.451036391549238 9.17409e-16 0 -77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549309-77.451036391549252-77.451036391549167-77.451036391549181-77.451036391549238-77.451036391549223-77.451036391549167-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 -118.463066793266336 -118.46306679326634 1.91936e-15 0 -118.463066793266336-118.463066793266449-118.463066793266279-118.463066793266449-118.463066793266279-118.463066793266563-118.463066793266279-118.463066793266307-118.463066793266307-118.463066793266279-118.463066793266336-118.463066793266250-118.463066793266279-118.463066793266336-118.463066793266336-118.463066793266279-118.463066793266449-118.463066793266449-118.463066793266449-118.463066793266506-118.463066793266449-118.463066793266449-118.463066793266506-118.463066793266336-118.463066793266279-118.463066793266279-118.463066793266449-118.463066793266449-118.463066793266563-118.463066793266449-118.463066793266279-118.463066793266279-118.463066793266393-118.463066793266336-118.463066793266336-118.463066793266478-118.463066793266336Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 -77.402157165972909 -77.402157165972937 1.10159e-15 0 -77.402157165972909-77.402157165972966-77.402157165972937-77.402157165972980-77.402157165972937-77.402157165972994-77.402157165972923-77.402157165972866-77.402157165972881-77.402157165972952-77.402157165972937-77.402157165972852-77.402157165972966-77.402157165972881-77.402157165972881-77.402157165972923-77.402157165972966-77.402157165972980-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972909-77.402157165972923-77.402157165972937-77.402157165972966-77.402157165972966-77.402157165972966-77.402157165972952-77.402157165972923-77.402157165972923-77.402157165972966-77.402157165972923-77.402157165972923-77.402157165972994-77.402157165972923Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 -77.451036391549238 -77.451036391549238 9.17409e-16 0 -77.451036391549238-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549167-77.451036391549181-77.451036391549238-77.451036391549223-77.451036391549167-77.451036391549223-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549266-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 -118.463067373915493 -118.46306737391521 3.11897e-15 0 -118.463067373915493-118.463067373915152-118.463067373915550-118.463067373915095-118.463067373915578-118.463067373915038-118.463067373915578-118.463067373915464-118.463067373915521-118.463067373915038-118.463067373915095-118.463067373915464-118.463067373915209-118.463067373915464-118.463067373915464-118.463067373915493-118.463067373915010-118.463067373915123-118.463067373915038-118.463067373915010-118.463067373915010-118.463067373915010-118.463067373915067-118.463067373915493-118.463067373915464-118.463067373915464-118.463067373915095-118.463067373915010-118.463067373915067-118.463067373915038-118.463067373915464-118.463067373915464-118.463067373915095-118.463067373915521-118.463067373915464-118.463067373915152-118.463067373915464Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 -77.402162598499288 -77.402162598499274 1.65238e-15 0 -77.402162598499288-77.402162598499146-77.402162598499274-77.402162598499260-77.402162598499316-77.402162598499189-77.402162598499331-77.402162598499189-77.402162598499217-77.402162598499288-77.402162598499288-77.402162598499217-77.402162598499231-77.402162598499316-77.402162598499316-77.402162598499316-77.402162598499260-77.402162598499160-77.402162598499245-77.402162598499245-77.402162598499260-77.402162598499245-77.402162598499274-77.402162598499288-77.402162598499288-77.402162598499331-77.402162598499245-77.402162598499288-77.402162598499174-77.402162598499260-77.402162598499288-77.402162598499288-77.402162598499260-77.402162598499288-77.402162598499288-77.402162598499288-77.402162598499288Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 -118.471207246616927 -118.47120724661698 2.39904e-15 0 -118.471207246616927-118.471207246616984-118.471207246616984-118.471207246617155-118.471207246616984-118.471207246616984-118.471207246616927-118.471207246616899-118.471207246616899-118.471207246617269-118.471207246617155-118.471207246616871-118.471207246616871-118.471207246616956-118.471207246616956-118.471207246616984-118.471207246617098-118.471207246616984-118.471207246617155-118.471207246617155-118.471207246617098-118.471207246617098-118.471207246617098-118.471207246616927-118.471207246616984-118.471207246616871-118.471207246617098-118.471207246617098-118.471207246616984-118.471207246617155-118.471207246616984-118.471207246616984-118.471207246617212-118.471207246616927-118.471207246616927-118.471207246617141-118.471207246616984Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.021386 0.021385999999999999 0 0 0.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.0213860.021386Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.041076 0.041076000000000001 0 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.017655 0.017655000000000001 0 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.008410 0.0084100000000000008 0 0 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 -619.588154772236749 -619.5881547722305 3.15599e-14 0 -619.588154772236749-619.588154772228336-619.588154772236521-619.588154772227767-619.588154772235612-619.588154772226403-619.588154772238340-619.588154772237203-619.588154772237090-619.588154772226403-619.588154772227995-619.588154772250050-619.588154772229359-619.588154772235725-619.588154772235043-619.588154772235953-619.588154772227995-619.588154772228108-619.588154772227995-619.588154772227995-619.588154772227995-619.588154772227995-619.588154772226517-619.588154772236749-619.588154772237431-619.588154772238113-619.588154772227767-619.588154772228108-619.588154772230496-619.588154772226517-619.588154772237431-619.588154772237431-619.588154772225607-619.588154772237431-619.588154772236749-619.588154772229814-619.588154772237431Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 -77.426302152735047 -77.426302152735047 1.10124e-15 0 -77.426302152735047-77.426302152734962-77.426302152735047-77.426302152735062-77.426302152735033-77.426302152734976-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735047-77.426302152735005-77.426302152734991-77.426302152735047-77.426302152735033-77.426302152735047-77.426302152735047-77.426302152735019-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735047-77.426302152735062-77.426302152735019-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735047Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 -77.379440574247923 -77.379440574248079 2.38747e-15 0 -77.379440574247923-77.379440574248079-77.379440574247923-77.379440574248093-77.379440574247937-77.379440574248136-77.379440574247894-77.379440574247951-77.379440574247965-77.379440574248079-77.379440574248108-77.379440574247951-77.379440574248108-77.379440574247909-77.379440574247937-77.379440574247951-77.379440574248093-77.379440574248093-77.379440574248093-77.379440574248093-77.379440574248093-77.379440574248093-77.379440574248079-77.379440574247923-77.379440574247965-77.379440574247937-77.379440574248093-77.379440574248093-77.379440574248136-77.379440574248079-77.379440574247965-77.379440574247965-77.379440574248079-77.379440574247965-77.379440574247965-77.379440574248122-77.379440574247965Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 -77.372160495540030 -77.37216049554003 1.28568e-15 0 -77.372160495540030-77.372160495540086-77.372160495540030-77.372160495539958-77.372160495540072-77.372160495540001-77.372160495540072-77.372160495540072-77.372160495540072-77.372160495540015-77.372160495540044-77.372160495540044-77.372160495540015-77.372160495540030-77.372160495540015-77.372160495540058-77.372160495540030-77.372160495540044-77.372160495540030-77.372160495540030-77.372160495540030-77.372160495540030-77.372160495539944-77.372160495540030-77.372160495540086-77.372160495540086-77.372160495540030-77.372160495539930-77.372160495539944-77.372160495540030-77.372160495540086-77.372160495540086-77.372160495539944-77.372160495540086-77.372160495540086-77.372160495539944-77.372160495540115Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 -0.145433971013E+01 -1.45433971013 0 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+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 -0.145433971013E+01 -1.45433971013 0 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+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 -0.136974966200E+01 -1.369749662 0 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 -0.145768067252E+01 -1.45768067252 0 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+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 -2.17671791223e-05 -2.17671791223e-05 4.59411e-12 0 -0.217671791224E-04-0.217671791224E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.210987116850E-02 0.0021098711685000001 0 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-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 0.000326955141886 0.000326955141886 3.05857e-12 0 0.326955141886E-030.326955141886E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-030.326955141886E-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 -0.599486060226E+00 -0.59948606022600004 0 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+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 -0.598703932963E+00 -0.59870393296299995 0 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+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 -0.609158139561E+00 -0.60915813956099996 0 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+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 -0.603458129778E+00 -0.60345812977799995 0 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+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 -0.606158760439E+00 -0.60615876043899997 0 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+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 -0.594494369558E+00 -0.59449436955799995 0 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+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 -0.594494370364E+00 -0.59449437036399999 0 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+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 -0.441280362084E+00 -0.44128036208400001 0 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+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
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Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0e-14 0.004254729291340 0.0042547292913400004 0 0 0.0042547292913400.0042547292913