CP2K REGTEST SURVEY

Total number of test-cases3704100.0%
Tests which require flags90624.5%
Numeric tests, ie. type ≠ 0326988.3%
Numeric tests with fixed reference327188.3%
Numeric tests with tolerance ≤ 10-1496626.1%
Numeric tests with tolerance ≤ 10-13135236.5%
Numeric tests with tolerance ≤ 10-12202854.8%
Numeric tests with tolerance ≤ 10-11224760.7%
Numeric tests with tolerance ≤ 10-10241965.3%
Numeric tests with tolerance ≤ 10-9256869.3%
Numeric tests with tolerance ≤ 10-8277274.8%
Numeric tests with tolerance ≤ 10-7286877.4%
Numeric tests with tolerance ≤ 10-6297280.2%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-gnu-x86_64.psmp (MPICH)
#failed: 1
#skipped: 1		 Linux-gnu-x86_64.psmp (OpenMPI)
#failed: 2
#skipped: 14		 Linux-intel-x86_64.psmp (20.4)
#failed: 5
#skipped: 13		 Linux-intel-x86_64.psmp (21.4)
#failed: 3
#skipped: 13		 Linux-intel-x86_64.psmp (22.1)
#failed: 4
#skipped: 13		 Current Toolchain (pdbg)
#failed: 3
#skipped: 0		 Current Toolchain (psmp)
#failed: 0
#skipped: 0		 Current Toolchain (sdbg)
#failed: 1
#skipped: 67		 Current Toolchain (ssmp)
#failed: 4
#skipped: 67		 Ubuntu, GCC 10 (ssmp)
#failed: 4
#skipped: 68		 Ubuntu, GCC 9 (ssmp)
#failed: 3
#skipped: 68		 Ubuntu, GCC 8 (ssmp)
#failed: 5
#skipped: 68		 Ubuntu, GCC 7 (ssmp)
#failed: 7
#skipped: 68		 CUDA Pascal (psmp)
#failed: 2
#skipped: 6		 HIP Pascal (psmp)
#failed: 2
#skipped: 6		 Intel oneAPI (psmp)
#failed: 2
#skipped: 748		 OpenMPI Toolchain (psmp)
#failed: 2
#skipped: 0		 Fedora Toolchain (psmp)
#failed: 5
#skipped: 0		 Generic Toolchain (psmp)
#failed: 3
#skipped: 0		 Minimal arch-file (sdbg)
#failed: 1
#skipped: 842		 Coverage (pdbg)
#failed: 1
#skipped: 0		 Debian, i386 (ssmp)
#failed: 8
#skipped: 181		 Linux-gnu-aarch64.psmp (11.2.0)
#failed: 7
#skipped: 0		 CRAY-XC40-gnu.psmp (11.2.0)
#failed: 5
#skipped: 19		 CRAY-XC50-gnu.psmp (9.3.0)
#failed: 3
#skipped: 3		 Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-gnu-x86_64.psmp (MPICH)
#failed: 1
#skipped: 1		 Linux-gnu-x86_64.psmp (OpenMPI)
#failed: 2
#skipped: 14		 Linux-intel-x86_64.psmp (20.4)
#failed: 5
#skipped: 13		 Linux-intel-x86_64.psmp (21.4)
#failed: 3
#skipped: 13		 Linux-intel-x86_64.psmp (22.1)
#failed: 4
#skipped: 13		 Current Toolchain (pdbg)
#failed: 3
#skipped: 0		 Current Toolchain (psmp)
#failed: 0
#skipped: 0		 Current Toolchain (sdbg)
#failed: 1
#skipped: 67		 Current Toolchain (ssmp)
#failed: 4
#skipped: 67		 Ubuntu, GCC 10 (ssmp)
#failed: 4
#skipped: 68		 Ubuntu, GCC 9 (ssmp)
#failed: 3
#skipped: 68		 Ubuntu, GCC 8 (ssmp)
#failed: 5
#skipped: 68		 Ubuntu, GCC 7 (ssmp)
#failed: 7
#skipped: 68		 CUDA Pascal (psmp)
#failed: 2
#skipped: 6		 HIP Pascal (psmp)
#failed: 2
#skipped: 6		 Intel oneAPI (psmp)
#failed: 2
#skipped: 748		 OpenMPI Toolchain (psmp)
#failed: 2
#skipped: 0		 Fedora Toolchain (psmp)
#failed: 5
#skipped: 0		 Generic Toolchain (psmp)
#failed: 3
#skipped: 0		 Minimal arch-file (sdbg)
#failed: 1
#skipped: 842		 Coverage (pdbg)
#failed: 1
#skipped: 0		 Debian, i386 (ssmp)
#failed: 8
#skipped: 181		 Linux-gnu-aarch64.psmp (11.2.0)
#failed: 7
#skipped: 0		 CRAY-XC40-gnu.psmp (11.2.0)
#failed: 5
#skipped: 19		 CRAY-XC50-gnu.psmp (9.3.0)
#failed: 3
#skipped: 3		 Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 0.0e+00 1.0e+02 -24338.791030114236 -24338.79103 0 -24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103-24338.79103ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 0.0e+00 1.0e+02 -5315.691187428922 -5315.6911870000004 0 -5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187-5315.691187ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 0.0e+00 1.0e+02 -242.815232497784 -242.81523250000001 0 -242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325-242.8152325ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 0.0e+00 1.0e+02 -30427.792798442733 -30427.792799999999 0 -30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928-30427.7928ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.694446799817 -526.69444680000004 0 -526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468-526.6944468ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 0.0e+00 1.0e+02 -2260.822276847683 -2260.8222770000002 0 -2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277-2260.822277ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 0.0e+00 1.0e+02 -21838.167125322823 -21838.167130000002 0 -21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713-21838.16713ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 0.0e+00 1.0e+02 -19017.203789898376 -19017.20379 0 -19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379-19017.20379ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996119999999 0 -24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612-24.64299612ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 0.0e+00 1.0e+02 -8135.267022793152 -8135.2670230000003 0 -8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023-8135.267023ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666749999999 0 -12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675-12.02866675ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 0.0e+00 1.0e+02 -21538.492056252682 -21538.49206 0 -21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206-21538.49206ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 0.0e+00 1.0e+02 -29092.102935137129 -29092.102940000001 0 -29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294-29092.10294ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 0.0e+00 1.0e+02 -2573.230344502089 -2573.2303449999999 0 -2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345-2573.230345ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.800453482378 -37.800453480000002 0 -37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348-37.80045348ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.62434872 0 -36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872-36.62434872ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 0.0e+00 1.0e+02 -4755.162250522530 -4755.1622509999997 0 -4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251-4755.162251ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 0.0e+00 1.0e+02 -7580.953295739660 -7580.9532959999997 0 -7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296-7580.953296ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 0.0e+00 1.0e+02 -32945.088998311236 -32945.089 0 -32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089-32945.089ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014422 0 -12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422-12.014422ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 0.0e+00 1.0e+02 -32145.587504856194 -32145.587500000001 0 -32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875-32145.5875ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 0.0e+00 1.0e+02 -1380.064008932941 -1380.0640089999999 0 -1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009-1380.064009ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 0.0e+00 1.0e+02 -1048.280115347609 -1048.280115 0 -1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115-1048.280115ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 0.0e+00 1.0e+02 -7783.852858867027 -7783.8528589999996 0 -7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859-7783.852859ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 0.0e+00 1.0e+02 -1660.947580362269 -1660.94758 0 -1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758-1660.94758ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 0.0e+00 1.0e+02 -12424.359254432462 -12424.35925 0 -12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925-12424.35925ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 0.0e+00 1.0e+02 -13365.376348109839 -13365.37635 0 -13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635-13365.37635ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 0.0e+00 1.0e+02 -28975.418149043584 -28975.418150000001 0 -28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815-28975.41815ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 0.0e+00 1.0e+02 -11038.900942216243 -11038.90094 0 -11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094-11038.90094ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.15593024 0 -24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024-24.15593024ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 0.0e+00 1.0e+02 -1269.185907354050 -1269.185907 0 -1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907-1269.185907ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 0.0e+00 1.0e+02 -31274.345815344659 -31274.345819999999 0 -31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582-31274.34582ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 0.0e+00 1.0e+02 -24256.533496930944 -24256.533500000001 0 -24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335-24256.5335ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 0.0e+00 1.0e+02 -141.305136524845 -141.3051365 0 -141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365-141.3051365ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 0.0e+00 1.0e+02 -10382.687670791604 -10382.687669999999 0 -10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767-10382.68767ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 0.0e+00 1.0e+02 -2076.605271023545 -2076.6052709999999 0 -2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271-2076.605271ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864849999998 0 -0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485-0.4576486485ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604259999999 0 -2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426-2.855160426ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 0.0e+00 1.0e+02 -14315.157855084748 -14315.157859999999 0 -14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786-14315.15786ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 0.0e+00 1.0e+02 -18489.969415112271 -18489.969420000001 0 -18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942-18489.96942ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 0.0e+00 1.0e+02 -12061.463640656326 -12061.46364 0 -12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364-12061.46364ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 0.0e+00 1.0e+02 -6277.337937891358 -6277.3379379999997 0 -6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938-6277.337938ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 0.0e+00 1.0e+02 -5742.002592064516 -5742.0025919999998 0 -5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592-5742.002592ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 0.0e+00 1.0e+02 -16809.392853649279 -16809.39285 0 -16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285-16809.39285ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 0.0e+00 1.0e+02 -599.894767798057 -599.89476779999995 0 -599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678-599.8947678ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 0.0e+00 1.0e+02 -1202.238539503363 -1202.2385400000001 0 -1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854-1202.23854ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 0.0e+00 1.0e+02 -8907.178393448085 -8907.1783930000001 0 -8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393-8907.178393ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643159999996 0 -7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316-7.448964316ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 0.0e+00 1.0e+02 -33560.761446558608 -33560.761449999998 0 -33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145-33560.76145ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 0.0e+00 1.0e+02 -13847.754838320039 -13847.75484 0 -13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484-13847.75484ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 0.0e+00 1.0e+02 -32034.920390459069 -32034.920389999999 0 -32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039-32034.92039ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 0.0e+00 1.0e+02 -199.838235999813 -199.83823599999999 0 -199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236-199.838236ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 0.0e+00 1.0e+02 -1148.426745992361 -1148.4267460000001 0 -1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746-1148.426746ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640620000003 0 -7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062-7.280764062ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.32439274 0 -54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274-54.32439274ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 0.0e+00 1.0e+02 -162.164361900047 -162.16436189999999 0 -162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619-162.1643619ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 0.0e+00 1.0e+02 -3788.706944734586 -3788.7069449999999 0 -3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945-3788.706945ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 0.0e+00 1.0e+02 -9285.360557295497 -9285.360557 0 -9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557-9285.360557ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129239999999 0 -128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924-128.7412924ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 0.0e+00 1.0e+02 -1507.584369129009 -1507.5843689999999 0 -1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369-1507.584369ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 0.0e+00 1.0e+02 -32781.062987846963 -32781.062989999999 0 -32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299-32781.06299ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 0.0e+00 1.0e+02 -26324.227023421838 -26324.227019999998 0 -26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702-26324.22702ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452219999996 0 -74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222-74.91645222ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 0.0e+00 1.0e+02 -16293.593739778924 -16293.59374 0 -16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374-16293.59374ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 0.0e+00 1.0e+02 -341.025422074612 -341.02542210000001 0 -341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221-341.0254221ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 0.0e+00 1.0e+02 -25009.637645804374 -25009.637650000001 0 -25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765-25009.63765ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 0.0e+00 1.0e+02 -19523.620036653581 -19523.620040000002 0 -19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004-19523.62004ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 0.0e+00 1.0e+02 -4937.941493761939 -4937.9414939999997 0 -4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494-4937.941494ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 0.0e+00 1.0e+02 -9651.249736044852 -9651.2497359999998 0 -9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736-9651.249736ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 0.0e+00 1.0e+02 -20670.502303047491 -20670.5023 0 -20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023-20670.5023ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 0.0e+00 1.0e+02 -8895.969300207891 -8895.9693000000007 0 -8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693-8895.9693ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 0.0e+00 1.0e+02 -16995.855824396451 -16995.855820000001 0 -16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582-16995.85582ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 0.0e+00 1.0e+02 -27028.459891878771 -27028.459889999998 0 -27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989-27028.45989ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 0.0e+00 1.0e+02 -14723.104398983784 -14723.1044 0 -14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044-14723.1044ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 0.0e+00 1.0e+02 -2936.319637163677 -2936.3196370000001 0 -2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637-2936.319637ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 0.0e+00 1.0e+02 -15779.783125021524 -15779.78313 0 -15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313-15779.78313ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 0.0e+00 1.0e+02 -4682.991529519688 -4682.9915300000002 0 -4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153-4682.99153ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 0.0e+00 1.0e+02 -21819.776384259414 -21819.776379999999 0 -21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638-21819.77638ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 0.0e+00 1.0e+02 -4438.882360361475 -4438.8823599999996 0 -4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236-4438.88236ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 0.0e+00 1.0e+02 -398.093297681921 -398.09329769999999 0 -398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977-398.0932977ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 0.0e+00 1.0e+02 -6310.230407621436 -6310.2304080000004 0 -6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408-6310.230408ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 0.0e+00 1.0e+02 -758.665287388325 -758.66528740000001 0 -758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874-758.6652874ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 0.0e+00 1.0e+02 -2401.120959563841 -2401.1209600000002 0 -2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096-2401.12096ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 0.0e+00 1.0e+02 -289.360567005378 -289.360567 0 -289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567-289.360567ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 0.0e+00 1.0e+02 -10038.122558654788 -10038.12256 0 -10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256-10038.12256ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 0.0e+00 1.0e+02 -6019.814831869649 -6019.814832 0 -6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832-6019.814832ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 0.0e+00 1.0e+02 -3129.388218546485 -3129.3882189999999 0 -3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219-3129.388219ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 0.0e+00 1.0e+02 -14795.474901677364 -14795.474899999999 0 -14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749-14795.4749ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 0.0e+00 1.0e+02 -11229.649115708382 -11229.64912 0 -11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912-11229.64912ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 0.0e+00 1.0e+02 -4206.714144398905 -4206.7141439999996 0 -4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144-4206.714144ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 0.0e+00 1.0e+02 -6614.277191170443 -6614.2771910000001 0 -6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191-6614.277191ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 0.0e+00 1.0e+02 -24362.665311390039 -24362.66531 0 -24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531-24362.66531ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 0.0e+00 1.0e+02 -849.069869775765 -849.06986979999999 0 -849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698-849.0698698ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 0.0e+00 1.0e+02 -18964.980392422782 -18964.980390000001 0 -18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039-18964.98039ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 0.0e+00 1.0e+02 -12943.673231341332 -12943.67323 0 -12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323-12943.67323ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 0.0e+00 1.0e+02 -25598.130377186080 -25598.130379999999 0 -25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038-25598.13038ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 0.0e+00 1.0e+02 -941.660675122609 -941.66067510000005 0 -941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751-941.6606751ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 0.0e+00 1.0e+02 -15283.018032218348 -15283.018029999999 0 -15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803-15283.01803ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 0.0e+00 1.0e+02 -5307.534782330825 -5307.5347819999997 0 -5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782-5307.534782ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 0.0e+00 1.0e+02 -3333.557345854181 -3333.5573460000001 0 -3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346-3333.557346ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 0.0e+00 1.0e+02 -13395.794054369167 -13395.79405 0 -13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405-13395.79405ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 0.0e+00 1.0e+02 -1699.535304184783 -1699.535304 0 -1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304-1699.535304ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 0.0e+00 1.0e+02 -3536.662607697585 -3536.6626080000001 0 -3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608-3536.662608ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.799871796427 -37.799871799999998 0 -37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718-37.7998718ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.758721798835 -37.758721799999996 0 -37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218-37.7587218ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438869999998 0 -37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887-37.80143887ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954769999999 0 -24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954769999999 0 -24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954769999999 0 -24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477-24.17195477ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790819999998 0 -23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082-23.51779082ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623680000002 0 -23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368-23.43762368ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999979999998 0 -0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998-0.4999999998ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077970000001 0 -1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797-1.399307797ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123509999999 0 -1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351-1.336212351ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.416270865 0 -1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865-1.416270865ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.4088798810000001 0 -1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881-1.408879881ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 0.0e+00 1.0e+02 -19601.624766751498 -19601.624769999999 0 -19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477-19601.62477ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619999999 0 -15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619999999 0 -15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662-15.95180662ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.98977747 0 -15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747-15.98977747ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 0.0e+00 1.0e+02 -25598.253318868672 -25598.25332 0 -25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332-25598.25332ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.4625068826 0 -0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.3568591391 0 -0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391-0.3568591391ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.4625068826 0 -0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173010000001 0 -0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301-0.1465317301ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.4625068826 0 -0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826-0.4625068826ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011599999998 0 -0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364940000002 0 -0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494-0.3486336494ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011599999998 0 -0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.03818239205 0 -0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205-0.03818239205ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011599999998 0 -0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116-0.460470116ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.847630187 0 -2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187-2.847630187ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249400000003 0 -526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494-526.292494ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582099999999 0 -2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821-2.84105821ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 0.0e+00 7.0e+01 -24.243036046113001 -24.243036050000001 0 -24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605-24.24303605ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.838751324 0 -2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324-2.838751324ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927409999999 0 8.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.0639927418.063992741ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142 0 109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142109583.1142ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 5.3e-10 7.5e+05 3762956.0625764877 3762956.0619999999 0 3762956.0633762956.0623762956.0623762956.0623762956.0623762956.0633762956.0633762956.0633762956.0633762956.0613762956.0623762956.0623762956.0633762956.0623762956.0623762956.0623762956.063762956.0633762956.0633762956.0633762956.0633762956.0623762956.0643762956.0613762956.063ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 0.0e+00 1.0e+02 -2.8616551305 -2.8616551299999999 0 -2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513-2.86165513ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154440000005 0 -525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444-525.7615444ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908570000003 0 -37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857-37.64290857 -37.64290857-37.64290857-37.64290857-37.64290857-37.64290857ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-libxc/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344281337758 -1.344281338 0 -1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338-1.344281338 -1.344281338-1.344281338-1.344281338-1.344281338-1.344281338ATOM/regtest-libxc/He_4.inp
ATOM/regtest-pseudo/C-HF-q4-semi.inp 56 1.0e-06 1.1e-08 9.4e+01 7.4532330859 7.4532330370000004 0 7.4532330537.4532330397.4532330457.4532329587.4532329587.4532330057.4532330517.4532330057.4532330517.4532330137.4532330217.4532330047.4532330087.4532330377.4532330377.4532330887.4532330517.4532330847.4532330127.4532330057.4532330867.4532330477.4532330497.453232977.453233071ATOM/regtest-pseudo/C-HF-q4-semi.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 7.0e-09 1.4e+02 7.4541227593 7.4541227680000004 0 7.4541227597.4541227167.4541227737.4541228117.4541228117.4541227227.454122817.4541227227.454122817.4541228047.4541228017.4541227627.4541227197.4541227867.4541227867.4541227257.454122817.4541227527.4541227287.4541227227.4541227687.4541227687.4541227957.4541227937.454122728ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp 56 1.0e-06 1.3e-08 7.8e+01 7.3738760034 7.3738759659999999 0 7.3738767.3738759297.3738759317.3738759847.3738759847.3738760137.3738759667.3738760137.3738759667.3738759297.373875947.3738759487.3738760137.3738758917.3738758917.3738758927.3738759667.3738759417.3738759187.3738760137.3738759727.3738759667.3738759287.3738760197.373875872ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num.inp 56 1.0e-06 1.4e-08 7.4e+01 7.3738759652 7.3738759719999996 0 7.3738759587.373875897.3738759487.3738759757.3738759757.3738760017.3738759727.3738760017.3738759727.3738760347.3738759427.3738759997.3738759847.3738758837.3738758837.373875947.3738759727.3738760167.3738759157.3738759197.3738758727.373875947.3738760417.3738759597.373876ATOM/regtest-pseudo/C-rsPBE-q4-num.inp
ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp 56 1.0e-06 1.7e-08 5.9e+01 7.3738759429 7.3738759539999998 0 7.3738758857.3738759877.3738758657.3738760017.3738760017.373875837.3738760777.373875837.3738760777.3738759627.3738760157.3738759867.3738760197.3738759137.3738759137.3738759127.3738760777.3738759157.3738759577.373875837.3738759567.3738759547.3738759437.3738759087.373875885ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721650000003 0 -37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165-37.74772165ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835369999999 0 -37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537-37.72883537ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.92378274 0 -13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274-13.92378274ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.360945665 0 -5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_grb2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.360945665 0 -5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665-5.360945665ATOM/regtest-pseudo/C_grb2.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503799999997 0 -6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038-6.84135038ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383370000004 0 -6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337-6.886838337ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 1.8e-04 2.8e+01 21.5230740778 21.522911260000001 0 21.5190918621.5227584221.5251029221.5245940421.5245940421.5206797921.5243499321.5206797921.5243499321.5215447121.5215447121.5217112321.5213327821.5230558521.5230558521.5237381721.5243499321.523098521.5229046121.5206797921.5260581321.5200542321.5228608621.5229112621.52559174ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 2.0e-05 2.5e+00 1463.2383432490 1463.2354760000001 0 1463.2539281463.2295781463.2223751463.2234511463.2234511463.2157211463.2360221463.2157211463.2360221463.2427651463.2427651463.2343531463.262651463.2354761463.2354761463.2109751463.2360221463.2380211463.2430831463.2157211463.2262181463.2320571463.2648191463.2400811463.256661ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 1.7e-07 2.4e+00 2.5428630897 2.54286309 0 2.5428632612.5428635172.5428630832.5428631292.5428631292.542863092.5428632122.542863092.5428632122.5428628942.5428629132.542863282.5428631542.5428632512.5428632512.5428634892.5428627032.5428630222.5428626652.542863092.542863012.5428630822.542863272.5428629972.542862997ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/Li_NLCC.inp 61 1.0e-12 0.0e+00 1.0e+02 0.5527955347 0.55279553469999998 0 0.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.5527955347ATOM/regtest-pseudo/Li_NLCC.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 9.8e-10 1.0e+03 30.4819187720 30.481918790000002 0 30.4819187930.4819187830.4819187730.4819187830.4819187830.481918830.4819187930.481918830.4819187930.4819187630.4819187930.4819187930.4819187830.481918830.481918830.4819187830.4819188230.4819187930.481918830.481918830.481918830.4819187830.481918830.481918830.48191877ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 6.0e-08 1.7e+01 2038.8603433324 2038.86032 0 2038.860342038.8603072038.8602622038.8602492038.8602492038.860322038.8602472038.860322038.8602472038.8602652038.8603512038.8604252038.8602522038.8604212038.8604212038.8603612038.8602912038.8602632038.8602952038.860322038.8603772038.8602992038.8603762038.8603792038.860442ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 6.4e-10 7.8e+05 0.9385713054E-01 0.093857165320000005 0 0.093857165320.093857165320.093857165280.093857165290.093857165290.093857165310.093857165320.093857165310.093857165320.093857165320.09385716530.093857165380.093857165320.09385716530.09385716530.093857165330.093857165320.093857165320.09385716530.093857165310.093857165290.093857165320.093857165330.093857165320.09385716532ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.3629328020000004 0 -5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.3629328020000004 0 -5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802-5.362932802ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766370000001 0 -14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637-14.88276637ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646579999997 0 -5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658-5.352864658ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861200000001 0 -5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612-5.36388612ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-debug/ch2o_t01.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677479999996 0 0.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.7122767748DFTB/regtest-debug/ch2o_t01.inp
DFTB/regtest-debug/ch2o_t02.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677479999996 0 0.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.71227677480.7122767748DFTB/regtest-debug/ch2o_t02.inp
DFTB/regtest-debug/ch2o_t03.inp 86 1.0e-12 0.0e+00 1.0e+02 0.755534217819E+00 0.75553421779999996 0 0.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.75553421780.7555342178DFTB/regtest-debug/ch2o_t03.inp
DFTB/regtest-debug/ch2o_t04.inp 86 1.0e-12 0.0e+00 1.0e+02 0.718756134707E+00 0.71875613469999999 0 0.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.71875613470.7187561347DFTB/regtest-debug/ch2o_t04.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 0.0e+00 1.0e+00 -2.99616182900092 -2.9961618290000001 0 -2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -2.99616182900092 -2.9961618290000001 0 -2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829-2.996161829DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.82072731467941 -5.8207273150000001 0 -5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315-5.820727315DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.82159061359821 -5.8215906139999998 0 -5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614-5.821590614DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341349999998 0 -5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81373413468792 -5.8137341349999998 0 -5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135-5.813734135DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.81281420275335 -5.8128142030000003 0 -5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203-5.812814203DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -8.55586246566686 -8.5558624660000007 0 -8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 0.0e+00 1.0e+00 -8.55586246566686 -8.5558624660000007 0 -8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 0.0e+00 1.0e+00 -8.55586246566686 -8.5558624660000007 0 -8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466-8.555862466DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565360000004 0 -0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565360000004 0 -0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565360000004 0 -0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536-0.7087556536DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 0.0e+00 3.0e+00 -0.71042952969308004 -0.71042952969999995 0 -0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297-0.7104295297DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 0.0e+00 6.0e+01 -131.08636939008761 -131.0863694 0 -131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 0.0e+00 4.0e+01 -131.07999691054360 -131.0799969 0 -131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969-131.0799969DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 9.0e-14 0.0e+00 9.0e+00 -131.07520911566399 -131.0752091 0 -131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 2.0e-13 0.0e+00 2.0e+01 -131.07520911521166 -131.0752091 0 -131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091-131.0752091DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 0.0e+00 6.0e+01 -131.08636939008761 -131.0863694 0 -131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694-131.0863694DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.86560729572791 -4.8656072960000003 0 -4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296-4.865607296DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.83731808711857 -4.8373180869999999 0 -4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087-4.837318087DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 0.0e+00 1.0e+01 -10.063582034753917 -10.063582029999999 0 -10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203-10.06358203DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 5.0e-12 0.0e+00 5.0e+02 -4.08611632954554 -4.0861163300000003 0 -4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633-4.08611633DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 5.0e-12 0.0e+00 5.0e+02 -4.08611630192434 -4.0861163019999998 0 -4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302-4.086116302DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 5.0e-12 0.0e+00 5.0e+02 -4.08519715577319 -4.0851971560000004 0 -4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156-4.085197156DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 5.0e-12 0.0e+00 5.0e+02 -4.08612900850098 -4.0861290090000004 0 -4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009-4.086129009DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 5.0e-12 0.0e+00 5.0e+02 -32.67544573650541 -32.675445740000001 0 -32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574-32.67544574DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 5.0e-12 0.0e+00 5.0e+02 -4.08521550626912 -4.0852155059999999 0 -4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506-4.085215506DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952945092 0.2349995295 0 0.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.23499952950.2349995295DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 0.0e+00 5.0e+03 -3.91584441338064 -3.9158444129999999 0 -3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413-3.915844413DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 0.0e+00 1.0e+00 -13.76936383448730 -13.76936383 0 -13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383-13.76936383DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 0.0e+00 7.0e+00 -13.76786043591555 -13.76786044 0 -13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044-13.76786044DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.76250962732554 -5.762509627 0 -5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627-5.762509627DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087368892706 -5.7508736889999996 0 -5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689-5.750873689DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080000003 0 -5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608-5.754630608DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 0.0e+00 3.0e+00 -5.75087369849484 -5.7508736980000004 0 -5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698-5.750873698DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 0.0e+00 6.0e+00 -5.75463063389089 -5.7546306339999997 0 -5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634-5.754630634DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 0.0e+00 2.0e+00 -5.7581776065727297 -5.7581776070000004 0 -5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607-5.758177607DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.60300975790435 -5.6030097579999998 0 -5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758-5.603009758DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.74238713882779 -5.7423871389999999 0 -5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139-5.742387139DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.71482283252281 -5.7148228330000004 0 -5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833-5.714822833DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.72519022607777 -5.7251902259999996 0 -5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226-5.725190226DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739179999999 0 -5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739179999999 0 -5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391751536 -5.7508739179999999 0 -5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.04980895105760 -5.0498089510000002 0 -5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951-5.049808951DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739179999999 0 -5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918-5.750873918DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463073188988 -5.7546307319999999 0 -5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732-5.754630732DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 4.0e-09 3.1e-09 1.3e+00 -130.55701170331295 -130.55701160000001 0 -130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570112-130.5570116-130.5570116-130.5570116DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 7.7e-10 3.9e+00 -130.54671457542995 -130.5467146 0 -130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467146-130.5467147-130.5467146-130.5467146-130.5467146DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 6.9e-09 1.5e+00 -130.53135429262704 -130.53135449999999 0 -130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313545-130.5313536-130.5313545-130.5313545-130.5313545DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 3.0e-09 2.3e-09 1.3e+00 -130.55701202522684 -130.55701199999999 0 -130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.557012-130.5570117-130.557012-130.557012-130.557012DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 4.0e-09 3.1e-09 1.3e+00 -130.55701170331295 -130.55701160000001 0 -130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570116-130.5570112-130.5570116-130.5570116-130.5570116DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.3e-09 1.8e+00 -131.25337238175840 -131.25337250000001 0 -131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533725-131.2533722-131.2533725-131.2533725-131.2533725DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 2.0e-08 1.2e-08 1.6e+00 -131.26536755467674 -131.26536759999999 0 -131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.2653676-131.265366-131.2653676-131.2653676-131.2653676DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 7.6e-10 5.2e+00 -130.77763673429416 -130.77763630000001 0 -130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776363-130.7776364-130.7776363-130.7776363-130.7776363DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 2.0e-08 1.1e-08 1.8e+00 -131.68099550861825 -131.68099549999999 0 -131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.6809955-131.680994-131.6809955-131.6809955-131.6809955DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 2.0e-08 1.1e-08 1.8e+00 -131.33465894123017 -131.33465889999999 0 -131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346589-131.3346574-131.3346589-131.3346589-131.3346589DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 3.8e-09 1.0e+00 -130.41378146312945 -130.41378130000001 0 -130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137818-130.4137813-130.4137813-130.4137813DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 5.0e-09 4.6e-09 1.1e+00 -130.55609410509899 -130.5560941 0 -130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560941-130.5560935-130.5560941-130.5560941-130.5560941DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 3.8e-09 1.0e+00 -130.41378146312945 -130.41378130000001 0 -130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137813-130.4137818-130.4137813-130.4137813-130.4137813DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 3.8e-09 1.0e+00 -130.75835628011220 -130.75835609999999 0 -130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583561-130.7583566-130.7583561-130.7583561-130.7583561DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 0.0e+00 3.0e+05 -130.76542980403056 -130.76542979999999 0 -130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298-130.7654298DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.06522754234820 -4.0652275419999997 0 -4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542-4.065227542DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 0.0e+00 1.0e+00 -12.22019537999129 -12.22019538 0 -12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -12.22019537999129 -12.22019538 0 -12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538-12.22019538DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 0.0e+00 1.0e+00 -12.22963138587384 -12.22963139 0 -12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139-12.22963139DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 3.1e-09 1.6e+00 -130.43511524831297 -130.43511520000001 0 -130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351152-130.4351148-130.4351152-130.4351152-130.4351152DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.06552855730937 -4.0655285570000004 0 -4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557-4.065528557DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 0.0e+00 4.0e+00 -5.75878702495205 -5.7587870250000002 0 -5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025-5.758787025DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.367677434 0 -7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.367677434 0 -7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.367677434 0 -7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434-7.367677434FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392660000002 0 -7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266-7.320039266FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970000003 0 -7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097-7.297214097FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.141371812 0 -7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812-7.141371812FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.18316229999999 0 -170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623-170.1831623Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.21122996390000001 0 -0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890000002 0 -0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589-0.4190923589Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.4170663342 0 -0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342-0.4170663342Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402449999999 0 -0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245-0.2059740245Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492950000001 0 -0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295-0.2096349295Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.082992226 0 -1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226-1.082992226Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181170000002 0 0.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.0063990181170.006399018117Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106379999999 0 0.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.018320106380.01832010638Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.0427871243 0 0.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.04278712430.0427871243Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.351015568e-05 0 -1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.351015568e-05 0 -1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05-1.351015568e-05Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.011877883069999999 0 0.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.011877883070.01187788307Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340000002 0 0.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.0029592597340.002959259734Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.0037476045870000001 0 0.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.003747604587Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672620000002 0 0.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.0028067672620.002806767262Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243989999996 0 0.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.0090635243990.009063524399Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455050000004 0 0.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.0080109455050.008010945505Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653030000001 0 0.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.0026833653030.002683365303Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101890000002 0 0.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.93870101890.9387010189Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 0.0e+00 3.0e+03 0.400621469680E+03 400.62146969999998 0 400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697400.6214697Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 0.0e+00 3.0e+03 0.393987889378E+03 393.98788939999997 0 393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894393.9878894Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311740000002 0 0.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.046591311740.04659131174Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.036150905 0 -1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.036144564 0 -1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564-1.036144564Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891020000001 0 -1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102-1.011389102Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.026383719 0 -1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719-1.026383719Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.036150905 0 -1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.041881139 0 -1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611639999997 0 -0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164-0.9626461164Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914289999999 0 0.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.15279914290.1527991429Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.036150905 0 -1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.041881139 0 -1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139-1.041881139Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155389999999 0 -1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539-1.041515539Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 1.0e-09 1.0e+00 0.0030019318123999999 0.003001931812 0 0.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318120.0030019318150.0030019318120.0030019318120.003001931812Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2.inp
Fist/regtest-1-2/h2_parse.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783 0 -7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783-7.93833783Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286900000002 0 -4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286900000002 0 -4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869-4.17322869Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.7951246009999999 0 -3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601-3.795124601Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.107906624 0 -1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624-1.107906624Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466639999998 0 0.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.0024769466640.002476946664Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.00014609095299999999 0 -0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.0001460912836 0 -0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836-0.0001460912836Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 0.0e+00 3.0e+02 0.757996144597E-04 7.5799614459999995e-05 0 7.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-057.579961446e-05Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902169999998 0 0.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.0032670902170.003267090217Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 3.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-073.42644949e-07Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349648000000001 0 0.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.0163496480.016349648Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995Fist/regtest-1-3/TNF2.inp
Fist/regtest-1-3/TNF2_OPLS.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0322667243 -0.032266724300000001 0 -0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.036150905 0 -1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.00023744297349999999 0 0.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.00023744297350.0002374429735Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116179999996 0 -0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618-0.6108811618Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.244734914782993 -1.244734915 0 -1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915-1.244734915Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 0.0e+00 2.0e+00 -1.2447346538555231 -1.2447346539999999 0 -1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654-1.244734654Fist/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 0.0e+00 2.0e+01 -1.2459294877174329 -1.245929488 0 -1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488-1.245929488Fist/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 0.0e+00 1.0e+00 -0.425959838400946 -0.42595983840000001 0 -0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384-0.4259598384Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.0231636129999999 0 -1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613-1.023163613Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 0.0e+00 3.0e+00 -1.023163702783028 -1.023163703 0 -1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703-1.023163703Fist/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 0.0e+00 2.0e+02 -1.084720514104845 -1.084720514 0 -1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514-1.084720514Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114010000002 0 -0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401-0.4486011401Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 0.0e+00 8.0e+00 -0.44554830102055099 -0.44554830099999998 0 -0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301-0.445548301Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448621623307337 -0.44862162329999999 0 -0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233-0.4486216233Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 0.0e+00 1.0e+00 -15.287642442896628 -15.287642440000001 0 -15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244-15.28764244Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 0.0e+00 1.0e+00 6.596674009793624 6.5966740100000001 0 6.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.596674016.59667401Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 0.0e+00 1.0e+00 2.733060249900690 2.7330602499999999 0 2.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.733060252.73306025Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -15.287641646632421 -15.287641649999999 0 -15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165-15.28764165Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707580000007 0 -0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758-0.07507070758Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611499999994 0 -0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115-0.0750696115Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588949999999 0 -0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895-0.01081858895Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426119999999 0 -0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612-0.002019442612Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.001005395772 0 -0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772-0.001005395772Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 2.0e-14 0.0e+00 2.0e+00 0.11389003560341 0.11389003559999999 0 0.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.11389003560.1138900356Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.21122996390000001 0 -0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639-0.2112299639Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.046403931 0 -1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931-1.046403931Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.036150905 0 -1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905-1.036150905Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 5.8e-03 1.7e+00 0.0000000140 1.3963000000000001e-08 0 1.3963e-081.3963e-081.3957e-081.3957e-081.3957e-081.3963e-081.3965e-081.3961e-081.3961e-081.3959e-081.3959e-081.3961e-081.3961e-081.3963e-081.3963e-081.3961e-081.3965e-081.3963e-081.3963e-081.3961e-081.3963e-081.4044e-081.3965e-081.3965e-081.3963e-08Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 2.8e-04 2.2e+01 3.6300000000000001e-08 3.6255999999999997e-08 0 3.6253e-083.6253e-083.6258e-083.6258e-083.6258e-083.6253e-083.6258e-083.6251e-083.6256e-083.6256e-083.6256e-083.6256e-083.6256e-083.6256e-083.6256e-083.6266e-083.6261e-083.6256e-083.6253e-083.6251e-083.6253e-083.6259e-083.6253e-083.6256e-083.6256e-08Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 2.6e-03 1.6e+00 5.1399999999999997e-08 5.1375000000000002e-08 0 5.1385e-085.1385e-085.1377e-085.1377e-085.1377e-085.1385e-085.1375e-085.1383e-085.1375e-085.1375e-085.1375e-085.1375e-085.1375e-085.1375e-085.1375e-085.1372e-085.1375e-085.1375e-085.1385e-085.1383e-085.1385e-085.1507e-085.1375e-085.1375e-085.1375e-08Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 2.0e-03 5.8e-04 3.5e+00 0.000000001737 1.738e-09 0 1.737e-091.737e-091.738e-091.738e-091.738e-091.737e-091.738e-091.737e-091.738e-091.738e-091.738e-091.738e-091.738e-091.738e-091.738e-091.737e-091.738e-091.738e-091.737e-091.737e-091.737e-091.738e-091.738e-091.738e-091.738e-09Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112539846754 0.045112539850000001 0 0.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.045112539850.04511253985Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112873818485999 0.045112873820000003 0 0.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.045112873820.04511287382Fist/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 0.0e+00 4.0e+01 -2.0682219291060728 -2.0682219289999999 0 -2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929-2.068221929Fist/regtest-1-4/multipole_dip_qu.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 4.3e-04 1.4e+01 0.0000000326 3.2579999999999998e-08 0 3.2576e-083.2576e-083.2594e-083.2594e-083.2594e-083.2576e-083.2581e-083.2574e-083.2579e-083.258e-083.258e-083.2579e-083.2579e-083.2581e-083.2581e-083.2593e-083.2583e-083.2581e-083.2576e-083.2574e-083.2576e-083.2573e-083.2578e-083.2581e-083.2581e-08Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_dipole.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.386352316921446 -0.38635231689999999 0 -0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169-0.3863523169Fist/regtest-1-4/multipole_dipole.dbg_f.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.386351982869722 -0.3863519829 0 -0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829-0.3863519829Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp
Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp 11 6.0e-13 0.0e+00 6.0e+01 -0.38754686934573401 -0.38754686929999999 0 -0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693-0.3875468693Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 5.5e-03 1.8e+02 0.0000000107 1.0655e-08 0 1.0655e-081.0655e-081.0652e-081.0652e-081.0652e-081.0655e-081.0655e-081.0655e-081.0659e-081.0657e-081.0657e-081.0658e-081.0658e-081.0656e-081.0656e-081.0652e-081.0656e-081.0656e-081.0655e-081.0655e-081.0655e-081.0714e-081.0656e-081.0655e-081.0656e-08Fist/regtest-1-4/multipole_dipole.dbg_st.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.964925621204285 -0.96492562120000003 0 -0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp 11 4.0e-14 0.0e+00 4.0e+00 -0.964925621217121 -0.96492562120000003 0 -0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212-0.9649256212Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 0.0e+00 1.0e+02 -1.0264752856214729 -1.0264752859999999 0 -1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286-1.026475286Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 2.7e-03 2.6e+00 5.7900000000000002e-08 5.7906999999999997e-08 0 5.7912e-085.7912e-085.7906e-085.7906e-085.7906e-085.7912e-085.7907e-085.7912e-085.7907e-085.7908e-085.7908e-085.7907e-085.7907e-085.7907e-085.7907e-085.7905e-085.7907e-085.7907e-085.7912e-085.7912e-085.7912e-085.8063e-085.7907e-085.7907e-085.7907e-08Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375664704477E-02 0.0037566470449999999 0 0.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.0037566470450.003756647045Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 0.375555760821E-02 0.0037555576079999998 0 0.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.0037555576080.003755557608Fist/regtest-1-4/water_atprop_pme.inp
Fist/regtest-1-4/water_atprop_spme.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.0037476045870000001 0 0.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.0037476045870.003747604587Fist/regtest-1-4/water_atprop_spme.inp
Fist/regtest-1-4/water_charge_array.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643674836100002 -0.00039643674840000002 0 -0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484Fist/regtest-1-4/water_charge_array.inp
Fist/regtest-1-4/water_charge_array_ewald.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.396497432806E-03 -0.00039649743279999999 0 -0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328Fist/regtest-1-4/water_charge_array_ewald.inp
Fist/regtest-1-4/water_charge_array_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643668510199999 -0.00039643668510000002 0 -0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851Fist/regtest-1-4/water_charge_array_pme.inp
Fist/regtest-1-4/water_charge_no_array.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643674836100002 -0.00039643674840000002 0 -0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484-0.0003964367484Fist/regtest-1-4/water_charge_no_array.inp
Fist/regtest-1-4/water_charge_no_array_ewald.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039649743280699998 -0.00039649743279999999 0 -0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328-0.0003964974328Fist/regtest-1-4/water_charge_no_array_ewald.inp
Fist/regtest-1-4/water_charge_no_array_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 -0.00039643668510199999 -0.00039643668510000002 0 -0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851-0.0003964366851Fist/regtest-1-4/water_charge_no_array_pme.inp
Fist/regtest-10/2gly_mtd_dprmsd.inp 2 7.0e-12 0.0e+00 7.0e+02 -0.287254064957E+00 -0.287254065 0 -0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065-0.287254065Fist/regtest-10/2gly_mtd_dprmsd.inp
Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp 2 2.0e-11 0.0e+00 2.0e+03 -0.286918916536E+00 -0.28691891650000001 0 -0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165-0.2869189165Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp
Fist/regtest-10/2gly_mtd_rprmsd.inp 2 5.0e-11 0.0e+00 5.0e+03 -0.283975150003 -0.28397515000000001 0 -0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515-0.28397515Fist/regtest-10/2gly_mtd_rprmsd.inp
Fist/regtest-10/ar3_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.189300330270E-03 -0.00018930033029999999 0 -0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303-0.0001893003303Fist/regtest-10/ar3_angvel_zero_000.inp
Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442119999999 0 -0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212-0.0002818944212Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991150000001 0 -0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115-0.0001879699115Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.69829146 0 -14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146-14.69829146Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845579999999 0 -14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558-14.80684558Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.76763731 0 -14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731-14.76763731Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.1103559725 0 0.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.1103559725Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806910000001 0 0.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.023954806910.02395480691Fist/regtest-10/nh3-meta-1.inp
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 0.0e+00 2.0e+04 0.0064611945330999999 0.006461194533 0 0.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.0064611945330.006461194533Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 0.0e+00 8.0e+02 0.256487807803E-02 0.0025648780780000002 0 0.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.0025648780780.002564878078Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 0.0e+00 1.0e+03 0.015294452581499999 0.015294452579999999 0 0.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.015294452580.01529445258Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631010000004 0 0.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.0041927631010.004192763101Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628449999996 0 0.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.0043452628450.004345262845Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719999998 0 0.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.00065499830720.0006549983072Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807610000005 0 -0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761-0.6092080761Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.532133592588E+00 -0.53213359260000004 0 -0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926-0.5321335926Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.500113893497E+00 -0.50011389350000002 0 -0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935-0.5001138935Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288829999995 0 -0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883-0.5092728883Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461750000001 0 -0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175-0.4582446175Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632730000003 0 -0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668990000002 0 -0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899-0.4489966899Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632730000003 0 -0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273-0.5050863273Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365099999997 0 -0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651-0.492823651Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163529999998 0 -0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353-0.4957916353Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187410000001 0 -0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741-0.4941118741Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106840000002 0 -0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684-0.4845110684Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739770000001 0 -0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977-0.4704073977Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.215250233163E-04 -2.1525023319999999e-05 0 -2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05-2.152502332e-05Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.0011361676780000001 0 0.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.0011361676780.001136167678Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.0027033989550000002 0 0.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.0027033989550.002703398955Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043969999998 0 0.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.003024104397Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043969999998 0 0.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.0030241043970.003024104397Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.005490277321 0 0.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.0054902773210.005490277321Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218639999999 0 -4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864-4.684421864Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990509999999 0 -4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990509999999 0 -4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051-4.637099051Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027020000004 0 -4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702-4.841202702Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140239999999 0 -5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024-5.065014024Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652449999996 0 -4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245-4.927865245Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 3.9e-07 5.2e+02 -0.1961397953 -0.19613979679999999 0 -0.1961397949-0.1961397938-0.1961397901-0.1961398108-0.1961398111-0.1961398005-0.1961398013-0.196139721-0.1961398263-0.1961398038-0.1961397968-0.1961398426-0.1961397977-0.1961397942-0.1961397879-0.1961397757-0.1961397838-0.1961398022-0.1961397911-0.1961398427-0.1961398005-0.1961398488-0.1961397854-0.1961397948-0.1961397941Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.5e-05 5.4e+00 -0.19517552769999999 -0.19517272420000001 0 -0.1951755492-0.1951723617-0.1951755493-0.1951726034-0.1951726017-0.1951724573-0.1951724826-0.1951755973-0.195172474-0.1951727276-0.1951727242-0.1951723802-0.1951755492-0.1951723529-0.1951755553-0.1951725649-0.1951755554-0.1951724132-0.1951755489-0.1951728814-0.1951724573-0.1951727007-0.1951755561-0.1951755534-0.1951755479Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996 0 0.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.001633269960.00163326996Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.32170667079999998 0 -0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708-0.3217066708Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548899999999 0 0.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.001685354890.00168535489Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.00033773032990000001 0 0.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.00033773032990.0003377303299Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0044422066059699996 0.0044422066059999999 0 0.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.0044422066060.004442206606Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299489999998 0 -0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949-0.5822429949Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.43385516810000002 0 0.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.43385516810.4338551681Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807Fist/regtest-12/mfi_geo.inp
Fist/regtest-12/mfi_geo2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0119785072 0.0119785072 0 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 3.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-063.9863e-06Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130899999998 0 -0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309-0.448911309Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680000001 0 -0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768-0.6144864768Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595529999997 0 -0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553-0.5519559553Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590249999997 0 -0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025-0.5582159025Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590970000005 0 -0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097-0.5467659097Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380679999998 0 -0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068-0.5588738068Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950939999998 0 -0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094-0.4483195094Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 2.4e-09 1.7e+00 -1.68009364663 -1.6800936479999999 0 -1.680093648-1.680093648-1.680093652-1.680093652-1.680093652-1.680093648-1.680093647-1.680093648-1.680093647-1.680093647-1.680093647-1.680093647-1.680093647-1.680093647-1.680093647-1.680093652-1.680093647-1.680093647-1.680093647-1.680093648-1.680093648-1.680093647-1.680093648-1.680093648-1.680093648Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 1.8e-09 4.5e+00 -1.68087079556 -1.6808707979999999 0 -1.680870798-1.680870798-1.680870801-1.680870801-1.680870801-1.680870798-1.680870795-1.680870798-1.680870795-1.680870795-1.680870795-1.680870795-1.680870795-1.680870795-1.680870795-1.680870801-1.680870795-1.680870795-1.680870795-1.680870798-1.680870798-1.680870796-1.680870798-1.680870798-1.680870798Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.138093944 0 -0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944-0.138093944Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 0.0e+00 1.0e+00 3.217393655177664 3.217393655 0 3.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.2173936553.217393655Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 0.0e+00 1.0e+00 2.580760859555949 2.5807608599999998 0 2.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.580760862.58076086Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.015398371609999999 0 -0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161-0.01539837161Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.03060673736 0 -0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736-0.03060673736Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.00014609095299999999 0 -0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 0.0e+00 3.0e+02 0.705966204146E-03 0.00070596620409999996 0 0.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.00070596620410.0007059662041Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.001256719512 0 0.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.0012567195120.001256719512Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083129999998 0 0.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.0031359083130.003135908313Fist/regtest-12/water_3_dist_inter.inp
Fist/regtest-12/water_3_dist_inter2.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.00015041643107799999 -0.0001504164311 0 -0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311-0.0001504164311Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629580000001 0 0.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.0023703629580.002370362958Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 0.0e+00 7.0e+02 -0.145189973904E-03 -0.0001451899739 0 -0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739-0.0001451899739Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.003856618103 0 0.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.0038566181030.003856618103Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240000001 0 -0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424-0.0001516805424Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.001134477568 0 0.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.0011344775680.001134477568Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 9.3e-10 2.1e+00 -6.4367113013499999 -6.4367113030000001 0 -6.436711301-6.436711301-6.436711309-6.436711309-6.436711309-6.436711301-6.436711303-6.436711301-6.436711303-6.436711303-6.436711303-6.436711303-6.436711303-6.436711303-6.436711303-6.436711309-6.436711303-6.436711303-6.436711303-6.436711301-6.436711301-6.436711307-6.436711301-6.436711301-6.436711301Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.3444309139999999 0 1.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.3444309141.344430914Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886710000001 0 1.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.3511886711.351188671Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721200000002 0 -0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212-0.323317212Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.03655409037 0 0.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.036554090370.03655409037Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879799999999 0 0.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.05050487980.0505048798Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.0050201408840000001 0 0.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.005020140884Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.176219641248E+02 -17.621964120000001 0 -17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412-17.62196412Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286210000002 0 -2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621-2.722228621Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.0050201408840000001 0 0.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.0050201408840.005020140884Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932129999999 0 -3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 1.750198649929873 1.75019865 0 1.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.75019865Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 1.313453412771051 1.313453413 0 1.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.3134534131.313453413Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384500000002 0 -3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384500000002 0 -3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845-3.66703845Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 0.0e+00 1.0e+00 1.750198649929873 1.75019865 0 1.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.75019865Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 0.0e+00 1.0e+00 1.750198649929873 1.75019865 0 1.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.750198651.75019865Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932129999999 0 -3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213-3.230293213Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.01536775078 0 0.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.015367750780.01536775078Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226199999999 0 -0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262-0.170032262Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225129999999 0 -0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513-0.1788822513Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 0.0e+00 2.0e+03 -0.170320310331E+00 -0.1703203103 0 -0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103-0.1703203103Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237560000001 0 -0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756-0.1695623756Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.17462374219999999 0 -0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422-0.1746237422Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.1163653659999998e-07 0 -9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07-9.116365366e-07Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464720000005 0 0.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.8045746472Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464720000005 0 0.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.8045746472Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464720000005 0 0.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.8045746472Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464720000005 0 0.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.80457464720.8045746472Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.808816509404E+00 0.80881650940000005 0 0.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.80881650940.8088165094Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 0.0e+00 1.0e+00 3.691532536434223 3.691532536 0 3.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.6915325363.691532536Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.0035349416570000002 0 0.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.0035349416570.003534941657Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 0.0e+00 1.0e+00 17.200199874623529 17.200199869999999 0 17.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.2001998717.20019987Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294570000004 0 -0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457-0.004656729457Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694620000001 0 -0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462-0.001467269462Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.0046554139680000002 0 -0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968-0.004655413968Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.0046643409830000003 0 -0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983-0.004664340983Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565789999998 0 0.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.0026081565790.002608156579Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.000190599068492 -0.00019059906850000001 0 -0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685-0.0001905990685Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905559999999 0 -0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556-0.0003393490556Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009320000009 0 0.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.0098094009320.009809400932Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 0.0e+00 2.0e+04 -0.0075284445289499997 -0.0075284445289999996 0 -0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529-0.007528444529Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.4e-10 2.3e+00 -0.0087614863493099999 -0.0087614863500000001 0 -0.008761486349-0.008761486349-0.008761486351-0.008761486351-0.00876148635-0.008761486347-0.008761486351-0.008761486349-0.008761486351-0.00876148635-0.00876148635-0.008761486349-0.008761486348-0.00876148635-0.008761486351-0.008761486347-0.00876148635-0.008761486351-0.008761486348-0.008761486351-0.008761486347-0.008761486349-0.008761486351-0.008761486349-0.00876148635Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.0098079474489199993 -0.0098079474489999995 0 -0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449-0.009807947449Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.827793953456E-02 -0.0082779395350000007 0 -0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535-0.008277939535Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.0097527193334199999 -0.0097527193330000008 0 -0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333-0.009752719333Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-16/test_gal19.inp 11 8.0e-12 0.0e+00 8.0e+02 -2.717713309171477 -2.7177133090000001 0 -2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309-2.717713309Fist/regtest-16/test_gal19.inp
Fist/regtest-16/test_gal21.inp 11 8.0e-12 0.0e+00 8.0e+02 -2.729695004946153 -2.729695005 0 -2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005-2.729695005Fist/regtest-16/test_gal21.inp
Fist/regtest-16/test_npt_ia.inp 97 1.0e-06 0.0e+00 1.0e+08 3.350000 3.3500000000000001 0 3.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.353.35Fist/regtest-16/test_npt_ia.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399420000003 0 -0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490570000001 0 -0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057-0.5973149057Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655259999999 0 -0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526-0.5883765526Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916289999998 0 -0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629-0.6017091629Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338179999996 0 -0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818-0.6173833818Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399420000003 0 -0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942-0.6145239942Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418129999999 0 -0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129999999 0 -0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213-0.6115450213Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319850000005 0 -0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985-0.6052731985Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388540000002 0 -0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854-0.6246238854Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 0.0e+00 5.0e+02 -8.0220274432699995E-05 -8.0220274430000007e-05 0 -8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05-8.022027443e-05Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422260000002 0 -0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226-0.004523242226Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970000005 0 -0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297-0.6293465297Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955399999996 0 -0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554-0.600749554Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.58993480332299997 -0.58993480330000003 0 -0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033-0.5899348033Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.59588165329999998 0 -0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533-0.5958816533Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302689999997 0 -0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269-0.6089530269Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393579999999 0 -0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358-0.6115439358Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.8e-03 1.4e+00 1.9802000000000001e-06 1.9782789999999998e-06 0 1.978196e-061.978196e-061.978361e-061.978279e-061.978279e-061.978113e-061.978113e-061.981839e-061.983743e-061.983246e-061.982832e-061.983411e-061.983246e-061.978444e-061.978279e-061.982915e-061.978113e-061.977865e-061.978113e-061.981839e-061.978113e-061.983184e-061.978113e-061.978196e-061.97803e-06Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 1.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-061.57e-06Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.917699614533378 -0.91769961450000004 0 -0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145-0.9176996145Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962240000007 0 -9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224-9.110296224Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.94215043 0 11.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.94215043Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.94215043 0 11.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.9421504311.94215043Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 9.0e-10 1.1e+00 -7.7442661855899999 -7.7442661859999999 0 -7.744266186-7.744266186-7.744266185-7.744266185-7.744266185-7.744266186-7.744266187-7.744266186-7.744266187-7.744266187-7.744266187-7.744266187-7.744266187-7.744266187-7.744266187-7.744266185-7.744266187-7.744266187-7.744266187-7.744266186-7.744266186-7.744266179-7.744266186-7.744266186-7.744266186Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 4.7e-10 1.9e+00 -6.42809999235 -6.4280999950000002 0 -6.428099992-6.428099992-6.428099996-6.428099996-6.428099996-6.428099992-6.428099995-6.428099992-6.428099995-6.428099995-6.428099995-6.428099995-6.428099995-6.428099995-6.428099995-6.428099996-6.428099995-6.428099995-6.428099995-6.428099992-6.428099992-6.428099996-6.428099992-6.428099992-6.428099992Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.7e-06 1.1e+03 -0.3582893449 -0.35654627979999998 0 -0.3565466437-0.3565466437-0.3565462798-0.3565462798-0.3565462798-0.3565466437-0.3565460964-0.3565466437-0.3565460964-0.3565460964-0.3565460964-0.356547971-0.3565450054-0.3565450054-0.3565450054-0.3565466437-0.3565460964-0.3565460964-0.3565466437-0.3565466437-0.3565466437-0.356547834-0.3565450054-0.3565450054-0.3565450054Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187529999995 0 -8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753-8.480018753Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380000007 0 -75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738-75.42718738Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085-0.118530085Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1090707150 -0.109070715 0 -0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715-0.109070715Fist/regtest-3/ace_ala_nme-amber.inp
Fist/regtest-3/ace_ala_nme.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300854 -0.1185300854 0 -0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732790000001 0 -2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279-2.920773279Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855430000001 0 -281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543-281.5185543Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.49479980000001 0 -281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998-281.4947998Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260799999999 0 0.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.1654126080.165412608Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499180000004 0 -4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918-4.097149918Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783659999997 0 -4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366-4.096778366Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611089999994 0 -0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109-0.08911861109Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 2.935980450547099 2.9359804509999998 0 2.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.9359804512.935980451Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557120000002 0 0.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.0087319557120.008731955712Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 3.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-063.641354401e-06Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.011260028090000001 0 0.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.011260028090.01126002809Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903469999996 0 -0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347-0.6090690347Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.612567635316 -0.61256763530000002 0 -0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353-0.6125676353Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660000003 0 -0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766-0.6090687766Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.61256754941299996 -0.61256754940000002 0 -0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494-0.6125675494Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246000000001 0 -14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246-14.000246Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497100000001 0 -14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971-14.1634971Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402250000001 0 -14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225-14.50340225Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.55204355 0 -14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355-14.55204355Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276719999999 0 -14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672-14.56627672Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685789999999 0 -14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579-14.56368579Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308-0.000702308Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090809999998 0 -0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081-0.5735009081Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.5e-02 4.3e-02 8.1e-01 0.00104137484729 0.001031178118 1 0.0010434875930.0010434875930.0010179043420.0010179043420.0010179043420.0010431261390.0010311781180.0010431261390.0010311781180.0010311781180.0010311781180.0010758216140.0010311781180.0010311781180.0010311781180.0010434875930.0010311781180.0010311781180.0010431261390.0010434875930.0010431261390.0010192750810.0010311781180.0010311781180.001031178118Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800000001 0 0.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.001607342380.00160734238Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.00020025147840000001 0 0.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.00020025147840.0002002514784Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 0.0e+00 9.0e+02 0.232271778520E-03 0.00023227177849999999 0 0.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.00023227177850.0002322717785Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 0.0e+00 3.0e+02 0.769155421056E-03 0.00076915542110000002 0 0.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.00076915542110.0007691554211Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159570000001 0 -0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957-0.1881815957Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.1612282397 0 -0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397-0.1612282397Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995559999999 0 0.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.14669995560.1466999556Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744510000001 0 0.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.033446744510.03344674451Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 7.0e-12 0.0e+00 7.0e+02 0.00080042617086399995 0.00080042617090000001 0 0.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.0008004261709Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 7.0e-12 0.0e+00 7.0e+02 0.00080042617086399995 0.00080042617090000001 0 0.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.00080042617090.0008004261709Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.0e+00 1.0e+04 0.00081393113312400005 0.00081393113310000004 0 0.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.0008139311331Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.0e+00 1.0e+04 0.813931133125E-03 0.00081393113310000004 0 0.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.00081393113310.0008139311331Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 3.1e-10 2.6e+00 0.0064638931085700003 0.0064638931090000001 0 0.0064638931090.0064638931090.0064638931080.0064638931080.0064638931080.0064638931090.0064638931080.0064638931090.0064638931080.0064638931090.0064638931090.0064638931090.0064638931090.0064638931090.0064638931090.0064638931090.0064638931080.0064638931090.0064638931090.0064638931090.0064638931090.0064638931110.0064638931090.0064638931080.006463893109Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 4.6e-10 1.7e+00 0.0064656266809200004 0.0064656266809999998 0 0.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266840.0064656266810.0064656266810.006465626681Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0e+00 7.0e+04 0.0124972876295 0.012497287629999999 0 0.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.012497287630.01249728763Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 4.6e-10 1.8e+00 0.0087716206527799993 0.0087716206530000004 0 0.0087716206530.0087716206530.0087716206520.0087716206520.0087716206520.0087716206530.0087716206520.0087716206530.0087716206520.0087716206530.0087716206530.0087716206530.0087716206530.0087716206530.0087716206530.0087716206530.0087716206520.0087716206530.0087716206530.0087716206530.0087716206530.0087716206570.0087716206530.0087716206520.008771620653Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 1.2e-09 3.4e+00 0.00171895688846 0.0017189568879999999 0 0.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.0017189568880.001718956890.0017189568880.0017189568880.001718956888Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.0e+00 3.0e+04 0.017674386846599999 0.017674386850000001 0 0.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.01767438685Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 1.0e-09 2.9e+00 0.0039278397253399997 0.0039278397249999999 0 0.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397250.0039278397290.0039278397250.0039278397250.003927839725Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469049999996 0 -0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905-0.007347946905Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217449999999 0 0.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.037910217450.03791021745Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 0.0e+00 7.0e+04 -25.423499443424980 -25.423499440000001 0 -25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944-25.42349944Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420000001 0 -1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142-1.109752142Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912400000003 0 -0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124-0.00785339124Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.1103559725 0 0.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.1103559725Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.10366203390000001 0 0.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.10366203390.1036620339Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822599999996 0 0.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.0007096682260.000709668226Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 0.0e+00 4.0e+02 0.0095586840152099995 0.0095586840150000008 0 0.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.0095586840150.009558684015Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716690000001 0 0.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.011642716690.01164271669Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 0.0e+00 7.0e+04 0.014663352649999999 0.014663352649999999 0 0.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.014663352650.01466335265Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072Fist/regtest-4/nh3-restraint-fixd-2.inp
Fist/regtest-4/nh3-restraint-fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 0.276479131856E-02 0.002764791319 0 0.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.0027647913190.002764791319Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437220000001 0 0.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.0050366437220.005036643722Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05-6.37288e-05Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05-6.37306e-05Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082-0.006103082Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.0e+00 6.0e+02 0.347129306924E-01 0.034712930689999998 0 0.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.034712930690.03471293069Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 9.5e-04 1.1e+00 1503.8296069999999 1503.827747 0 1503.828541503.8266071503.8277491503.8312181503.8257851503.8276611503.8287951503.8242441503.8285821505.2553521505.2565641503.8276861503.8279141503.8302381503.8300231503.8290671503.8280811503.8269741503.8277471503.8229641503.8264191503.8271551503.8259621503.8239451503.826156Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 5.8e-09 3.4e+00 1721.1518249999999 1721.1518309999999 0 1721.1518291721.1518331721.1518311721.1518231721.1518341721.1518311721.1518281721.1518381721.1518291721.1518291721.1518251721.1518311721.1518291721.1518241721.1518251721.1518291721.1518291721.1518321721.1518291721.1518411721.1518331721.1518311721.1518341721.1518391721.151833Fist/regtest-5-vib/N3dye_vib_bfgs2.inp
Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.154489 1434.154489 0 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504999 1720.504999 0 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999Fist/regtest-5-vib/N3dye_vib_restart_vec.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp 18 1.0e-14 0.0e+00 1.0e+00 1434.156631 1434.1566310000001 0 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.504985 1720.504985 0 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp
Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp 18 1.0e-14 0.0e+00 1.0e+00 1720.506967 1720.506967 0 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 57.938395 57.938395 0 57.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.93839557.938395Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq.inp
Fist/regtest-5-vib/wat_freq_freeze.inp 8 1.0e-14 0.0e+00 1.0e+00 -37.593284 -37.593283999999997 0 -37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284-37.593284Fist/regtest-5-vib/wat_freq_freeze.inp
Fist/regtest-5-vib/wat_freq_norot.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_md_vib_init.inp 70 1.0e-01 9.3e-03 1.1e+01 165.644 165.64377099999999 0 165.643778165.643778165.643771165.643771165.643771165.643778165.643771165.643778165.643771167.182351167.182351165.643777165.643771165.643771165.643771165.643778165.643771165.643771165.643778165.643778165.643778165.643773165.643771165.643771165.643771Fist/regtest-5-vib/wat_md_vib_init.inp
Fist/regtest-5/H2O-1-GENPOT-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.0001707547128 0 -0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128-0.0001707547128Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573610000001 0 -4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361-4.640857361Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.039873979999999 0 13.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.0398739813.03987398Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.3535437 0 -123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168190000001 0 -125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819-125.3316819Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 0.0e+00 2.0e+03 -123.302841454 -123.3028415 0 -123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415-123.3028415Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.0e+00 4.0e+03 0.10945072437 0.1094507244 0 0.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.10945072440.1094507244Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.1152673853 0 0.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.1152673853Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.1152673853 0 0.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.11526738530.1152673853Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995419999999 0 -0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542-0.2112299542Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490000001 0 0.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.73725331490.7372533149Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794990000004 0 -85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499-85.77479499Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 0.0e+00 1.0e+04 0.21873884825500001 0.21873884830000001 0 0.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.21873884830.2187388483Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278620000002 0 -2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862-2.014827862Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.76665800000001 0 125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658Fist/regtest-5/wat125_Tanneal.inp
Fist/regtest-5/wat125_Tanneal_restart.inp 70 1.0e-02 0.0e+00 1.0e+12 443.013 443.01311700000002 0 443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117Fist/regtest-5/wat125_Tanneal_restart.inp
Fist/regtest-5/water_reord.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183700943310E-02 0.0018370094329999999 0 0.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.0018370094330.001837009433Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.01113905294 0 -0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294-0.01113905294Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561169999994 0 -97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117-97.15456117Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418129999999 0 -0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813-0.6115441813Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.3535437 0 -123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437-123.3535437Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337909999999 0 1.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.2700337911.270033791Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396549999999 0 -3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655-3.433439655Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872309999998 0 -4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.687751308 0 -1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308-1.687751308Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794480000001 0 -7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448-7.597279448Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872309999998 0 -4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231-4.410687231Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937360000001 0 0.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.018441937360.01844193736Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849999999 0 -0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285-0.4377479285Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_0.inp
Fist/regtest-6/cubane_15.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 4.6e-10 1.7e+00 0.0064656266809200004 0.0064656266809999998 0 0.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266810.0064656266840.0064656266810.0064656266810.006465626681Fist/regtest-6/ethene_colv1_g.inp
Fist/regtest-6/ethene_colv2_g.inp 2 3.0e-10 0.0e+00 3.0e+04 0.017674386846599999 0.017674386850000001 0 0.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.017674386850.01767438685Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983120000002 0 -2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983120000002 0 -2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983120000002 0 -2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312-2.373498312Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.1103559725 0 0.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.11035597250.1103559725Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.055982915090000002 0 -0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509-0.05598291509Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807-0.05762036807Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.075739572366600005 -0.075739572369999994 0 -0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237-0.07573957237Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262340000002 0 -0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234-0.005610226234Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.01384878753 0 -0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753-0.01384878753Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389059999997 0 -50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906-50.76838906Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149060000001 0 0.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.01243314906Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149060000001 0 0.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.012433149060.01243314906Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.00012369535690000001 0 0.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.00012369535690.0001236953569Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681700000001 0 0.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.001117768170.00111776817Fist/regtest-6/water_3_dist_centers2.inp
Fist/regtest-6/water_3_dist_centers3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.396688628991E-02 0.0039668862899999999 0 0.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.003966886290.00396688629Fist/regtest-6/water_3_dist_centers3.inp
Fist/regtest-6/water_3_dist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.00014609095299999999 0 -0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953-0.000146090953Fist/regtest-6/water_3_dist_g.inp
Fist/regtest-6/water_3_dist_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 0.367836190353E-03 0.00036783619039999999 0 0.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.00036783619040.0003678361904Fist/regtest-6/water_3_dist_xyz.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user.inp 47 1.0e-14 0.0e+00 1.0e+00 1 1 0 1111111111111111111111111Fist/regtest-7-1/UO2-2x2x2-conn_user.inp
Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.774510363915E+02 -77.451036389999999 0 -77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp
Fist/regtest-7-1/UO2-2x2x2-coord-0.inp 11 2.0e-14 0.0e+00 2.0e+00 -77.461096471996356 -77.461096470000001 0 -77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647Fist/regtest-7-1/UO2-2x2x2-coord-0.inp
Fist/regtest-7-1/UO2-2x2x2-coord-1.inp 11 2.0e-14 0.0e+00 2.0e+00 -77.461096471996356 -77.461096470000001 0 -77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647Fist/regtest-7-1/UO2-2x2x2-coord-1.inp
Fist/regtest-7-1/UO2-2x2x2-coord-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.461096471996385 -77.461096470000001 0 -77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647Fist/regtest-7-1/UO2-2x2x2-coord-2.inp
Fist/regtest-7-1/UO2-2x2x2-coord-3.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.461096471996257 -77.461096470000001 0 -77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647-77.46109647Fist/regtest-7-1/UO2-2x2x2-coord-3.inp
Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp 11 4.0e-14 0.0e+00 4.0e+00 -77.461096482422832 -77.461096479999995 0 -77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp
Fist/regtest-7-1/UO2-4x4x4-autofit.inp 11 1.0e-12 0.0e+00 1.0e+02 -948.24095020004961 -948.24095020000004 0 -948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502-948.2409502Fist/regtest-7-1/UO2-4x4x4-autofit.inp
Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp 42 3.0e+00 4.8e+00 6.2e-01 4.6877e-06 2.4457589999999999e-06 9 2.266561e-062.285453e-062.294944e-062.276099e-062.285498e-062.502559e-062.435658e-061.3573059e-051.3638275e-051.3591372e-051.3958046e-051.3845253e-051.3731799e-052.304063e-062.407076e-061.425713e-052.445759e-062.577867e-062.388421e-061.3573059e-052.502559e-061.351214e-052.257252e-062.294897e-062.285498e-06Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp
Fist/regtest-7-1/uo2_nvt-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148187064345E+02 -14.818706430000001 0 -14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643-14.81870643Fist/regtest-7-1/uo2_nvt-1.inp
Fist/regtest-7-1/uo2_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148123953364E+02 -14.81239534 0 -14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534-14.81239534Fist/regtest-7-1/uo2_nvt.inp
Fist/regtest-7-1/uo2_nvt_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.400382176035E+00 -0.40038217599999998 0 -0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176-0.400382176Fist/regtest-7-1/uo2_nvt_0.inp
Fist/regtest-7-1/uo2_nvt_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.709095213213E+01 -7.090952132 0 -7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132-7.090952132Fist/regtest-7-1/uo2_nvt_1.inp
Fist/regtest-7-1/uo2_nvt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708697516574E+01 -7.0869751660000002 0 -7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166-7.086975166Fist/regtest-7-1/uo2_nvt_2.inp
Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707933127356E+01 -7.0793312740000003 0 -7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274-7.079331274Fist/regtest-7-1/uo2_nvt_3.inp
Fist/regtest-7-1/uo2_nvt_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.708325654905E+01 -7.0832565489999997 0 -7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549-7.083256549Fist/regtest-7-1/uo2_nvt_4.inp
Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520483143E+03 -118.52048310000001 0 -118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831-118.5204831Fist/regtest-7-1/uo2_shell_npe_1.inp
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Fist/regtest-7-1/uo2_shell_npe_2res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118447611436E+03 -118.4476114 0 -118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114-118.4476114Fist/regtest-7-1/uo2_shell_npe_2res.inp
Fist/regtest-7-1/uo2_shell_npe_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512674801E+03 -118.5126748 0 -118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748-118.5126748Fist/regtest-7-1/uo2_shell_npe_3.inp
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Fist/regtest-7-1/uo2_shell_npe_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118481755547E+03 -118.48175550000001 0 -118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555-118.4817555Fist/regtest-7-1/uo2_shell_npe_5.inp
Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327380000001 0 -118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738-118.4832738Fist/regtest-7-1/uo2_shell_npe_6.inp
Fist/regtest-7-1/uo2_shell_npt300.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480543474E+03 -118.4805435 0 -118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435-118.4805435Fist/regtest-7-1/uo2_shell_npt300.inp
Fist/regtest-7-1/uo2_shell_npt_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118068236454E+03 -118.0682365 0 -118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365-118.0682365Fist/regtest-7-1/uo2_shell_npt_dsc.inp
Fist/regtest-7-1/uo2_shell_npt_msd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118500766505E+03 -118.5007665 0 -118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665-118.5007665Fist/regtest-7-1/uo2_shell_npt_msd.inp
Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.2649701 0 -118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701-118.2649701Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.9980803 0 -117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803-117.9980803Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.47998029999999 0 -118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803-118.4799803Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.4746018 0 -118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018-118.4746018Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.52079860000001 0 -118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986-118.5207986Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.4976939 0 -118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939-118.4976939Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117674397581E+03 -117.67439760000001 0 -117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976-117.6743976Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118527186788E+03 -118.5271868 0 -118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868-118.5271868Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118486599707E+03 -118.4865997 0 -118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997-118.4865997Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118528714746E+03 -118.52871469999999 0 -118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147-118.5287147Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118525319398E+03 -118.5253194 0 -118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194-118.5253194Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482304333E+03 -118.4823043 0 -118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043-118.4823043Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789999999 0 -118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179-118.4916179Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118452233677E+03 -118.45223369999999 0 -118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337-118.4522337Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456366184E+03 -118.45636620000001 0 -118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662-118.4563662Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118475372005E+03 -118.47537199999999 0 -118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372-118.475372Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083950000001 0 -118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118434129293E+03 -118.4341293 0 -118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293-118.4341293Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083950000001 0 -118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395-118.4908395Fist/regtest-7-1/uo2_shell_nvt_shnose.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.48015940000001 0 -118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482609833E+03 -118.48260980000001 0 -118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098-118.4826098Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp
Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456979583E+03 -118.4569796 0 -118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796-118.4569796Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp
Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118480159371E+03 -118.48015940000001 0 -118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594-118.4801594Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp
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Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.461096482420359 -77.461096479999995 0 -77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 0.0e+00 7.0e+00 -77.461096482422946 -77.461096479999995 0 -77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648-77.46109648Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 0.0e+00 2.0e+01 -118.53015882785337 -118.5301588 0 -118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588Fist/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 0.0e+00 1.0e+03 -118.530158827850585 -118.5301588 0 -118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588Fist/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 0.0e+00 3.0e+00 -118.530158827854791 -118.5301588 0 -118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588-118.5301588Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.461096432231159 -77.461096429999998 0 -77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643-77.46109643Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 0.0e+00 1.0e+04 -77.448416774070523 -77.448416769999994 0 -77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 0.0e+00 1.0e+01 -77.448416774069074 -77.448416769999994 0 -77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.448416774070864 -77.448416769999994 0 -77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677-77.44841677Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.447361627232752 -77.447361630000003 0 -77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163-77.44736163Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -118.468476040377197 -118.468476 0 -118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476-118.468476Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.400614122543701 -77.40061412 0 -77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412-77.40061412Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.451043466455289 -77.451043470000002 0 -77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347-77.45104347Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -118.461799043114780 -118.461799 0 -118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799-118.461799Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.400354384089582 -77.400354379999996 0 -77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438-77.40035438Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.451036391549238 -77.451036389999999 0 -77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -118.463066793266336 -118.46306679999999 0 -118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668-118.4630668Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.402157165972909 -77.402157169999995 0 -77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717-77.40215717Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.451036391549238 -77.451036389999999 0 -77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639-77.45103639Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 0.0e+00 1.0e+00 -118.463067373915493 -118.4630674 0 -118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674-118.4630674Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 0.0e+00 1.0e+00 -77.402162598499288 -77.402162599999997 0 -77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626-77.4021626Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 0.0e+00 1.0e+00 -118.471207246616927 -118.47120719999999 0 -118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072-118.4712072Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.041076 0.041076000000000001 0 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp 44 1.0e-14 0.0e+00 1.0e+00 0.017655 0.017655000000000001 0 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp 43 1.0e-14 0.0e+00 1.0e+00 0.008410 0.0084100000000000008 0 0.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.008410.00841Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.005616980181613 -0.0056169801819999999 0 -0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182-0.005616980182Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-3_v1-2__SR.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.00030923305999999999 0 0.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.000309233060.00030923306Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
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Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173570000001 0 0.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.001676117357Fist/regtest-gauss/g_d.p_d.inp
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.195304427242750 -0.19530442719999999 0 -0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272-0.1953044272Fist/regtest-gauss/gc_.gcd.inp
Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.240496263356153 -0.24049626339999999 0 -0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634-0.2404962634Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.1867886024 0 -0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989710000001 0 -0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971-0.2374898971Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.21080336550000001 0 -0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.1414271406 0 -0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406-0.1414271406Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391420000001 0 -0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142-0.1789539142Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.16663641739999999 0 -0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174-0.1666364174Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.1571932493 0 -0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493-0.1571932493Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173570000001 0 0.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.0016761173570.001676117357Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810500000002 0 0.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.003912081050.00391208105Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.1867886024 0 -0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024-0.1867886024Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652760000001 0 -0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276-0.2125465276Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.1903379851 0 -0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851-0.1903379851Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.2518713293 0 -0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293-0.2518713293Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.21080336550000001 0 -0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655-0.2108033655Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276500000001 0 -0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765-0.247802765Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.1910652897 0 -0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897-0.1910652897Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929290000001 0 -0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929-0.2137892929Fist/regtest-gauss/pnt-gsscs.inp
Fist/regtest-gauss/pnt-pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.205901899421172 -0.2059018994 0 -0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994-0.2059018994Fist/regtest-gauss/pnt-pnt.inp
Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772559999999 0 -0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256-0.2068577256Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.20634892690000001 0 -0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269-0.2063489269Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093910000001 0 -0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391-0.2025709391Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.644084174653557 -35.644084169999999 0 -35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417-35.64408417Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp 11 8.0e-10 5.6e-10 1.4e+00 -35.644084152053679 -35.644084149999998 0 -35.64408415-35.64408415-35.64408415-35.64408415-35.64408415-35.64408415-35.64408417-35.64408415-35.64408415-35.64408415-35.64408415-35.64408415-35.64408417-35.64408415-35.64408417-35.64408415-35.64408415-35.64408415-35.64408417-35.64408415-35.64408415-35.64408416-35.64408415-35.64408415-35.64408415Fist/regtest-opt/cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 0.0e+00 1.0e+03 -35.644084203937524 -35.644084200000002 0 -35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 5.6e-10 3.6e+00 -35.644084203808582 -35.644084200000002 0 -35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.64408418-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.64408419-35.6440842-35.6440842-35.6440842-35.6440842Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_opt_constraint_none.inp 11 1.0e-10 0.0e+00 1.0e+04 -1210.562919201514887 -1210.562919 0 -1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919-1210.562919Fist/regtest-opt/cell_opt_constraint_none.inp
Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 0.0e+00 1.0e+04 -1210.460826328278017 -1210.460826 0 -1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826-1210.460826Fist/regtest-opt/cell_opt_constraint_xy.inp
Fist/regtest-opt/cell_opt_constraint_z.inp 11 1.0e-10 0.0e+00 1.0e+04 -1210.524637046745283 -1210.524637 0 -1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637-1210.524637Fist/regtest-opt/cell_opt_constraint_z.inp
Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.644084205321462 -35.644084210000003 0 -35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.644084205340675 -35.644084210000003 0 -35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421-35.64408421Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 4.0e-10 2.8e-10 1.4e+00 -35.644084195146633 -35.644084200000002 0 -35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.64408421-35.6440842-35.6440842-35.6440842Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 3.0e-11 0.0e+00 3.0e+03 -35.644084204213243 -35.644084200000002 0 -35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842-35.6440842Fist/regtest-opt/cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 5.6e-10 7.1e+00 -35.644084195558335 -35.644084190000001 0 -35.6440842-35.64408419-35.6440842-35.64408419-35.64408419-35.64408418-35.6440842-35.6440842-35.64408419-35.64408418-35.6440842-35.6440842-35.64408418-35.64408417-35.6440842-35.64408417-35.64408419-35.64408417-35.64408419-35.64408418-35.64408419-35.6440842-35.64408419-35.64408419-35.64408417Fist/regtest-opt/cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cell_sym_cubic.inp 11 1.0e-10 0.0e+00 1.0e+04 -129.12247913626771 -129.12247909999999 0 -129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791-129.1224791Fist/regtest-opt/cell_sym_cubic.inp
Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 0.0e+00 4.0e+05 -129.05206532770148 -129.05206530000001 0 -129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653-129.0520653Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 7.7e-10 3.9e+00 -129.28637033131494 -129.28637029999999 0 -129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863704-129.2863702-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863704-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 0.0e+00 3.0e+05 -129.23692670296523 -129.2369267 0 -129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267-129.2369267Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
Fist/regtest-opt/cell_sym_none.inp 11 4.0e-09 7.7e-10 5.2e+00 -129.28637032411459 -129.28637029999999 0 -129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863703-129.2863704-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863703-129.2863703-129.2863703Fist/regtest-opt/cell_sym_none.inp
Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 0.0e+00 1.0e+03 -129.28636945323004 -129.28636950000001 0 -129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695-129.2863695Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 0.0e+00 1.0e+01 -129.03437105082563 -129.03437109999999 0 -129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711-129.0343711Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 1.5e-09 1.3e+00 -129.2369243617301 -129.2369243 0 -129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369245-129.2369245-129.2369245-129.2369245-129.2369245-129.2369245-129.2369243-129.2369243-129.2369245-129.2369243-129.2369243-129.2369243-129.2369245-129.2369243-129.2369245-129.2369243-129.2369243-129.2369243Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 1.5e-09 1.3e+00 -129.2369243617301 -129.2369243 0 -129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369243-129.2369245-129.2369245-129.2369245-129.2369245-129.2369245-129.2369245-129.2369243-129.2369243-129.2369245-129.2369243-129.2369243-129.2369243-129.2369245-129.2369243-129.2369244-129.2369243-129.2369243-129.2369243Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.7e-09 2.6e+00 -129.22195126442756 -129.2219513 0 -129.2219503-129.2219503-129.2219513-129.2219513-129.2219513-129.2219513-129.2219503-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219513-129.2219503-129.2219513-129.2219513-129.2219503-129.2219513-129.2219513-129.2219513Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 0.0e+00 1.0e+01 -129.12318608682179 -129.1231861 0 -129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861-129.1231861Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 7.7e-10 2.6e+00 -129.28637032103501 -129.28637029999999 0 -129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863703-129.2863702-129.2863703-129.2863703-129.2863703-129.2863703Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.187394923767854 -34.187394920000003 0 -34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492-34.18739492Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 5.3e-09 3.8e+00 -34.187395701823966 -34.187395700000003 0 -34.18739571-34.18739577-34.1873957-34.1873957-34.18739571-34.18739574-34.18739582-34.18739571-34.18739569-34.1873957-34.18739569-34.18739569-34.1873957-34.1873957-34.1873957-34.1873957-34.1873957-34.18739555-34.18739573-34.1873957-34.18739574-34.18739575-34.18739572-34.18739552-34.18739569Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 0.0e+00 2.0e+02 -34.187395859433593 -34.187395860000002 0 -34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 2.9e-10 6.8e+00 -34.187395863249009 -34.187395860000002 0 -34.18739586-34.18739586-34.18739587-34.18739587-34.18739587-34.18739586-34.18739586-34.18739586-34.18739587-34.18739587-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739586-34.18739587-34.18739586-34.18739587-34.18739586-34.18739587-34.18739585-34.18739586-34.18739587Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.187395867233498 -34.187395870000003 0 -34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.187395869049013 -34.187395870000003 0 -34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 0.0e+00 5.0e+03 -34.187395868578747 -34.187395870000003 0 -34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.18739586621215 -34.187395870000003 0 -34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587-34.18739587Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.2e-09 3.4e+00 -34.187395819688689 -34.187395819999999 0 -34.18739581-34.18739584-34.1873958-34.18739584-34.18739583-34.18739579-34.18739581-34.18739584-34.18739584-34.18739583-34.18739581-34.18739578-34.18739578-34.18739578-34.18739582-34.18739583-34.18739583-34.1873958-34.1873958-34.18739583-34.18739579-34.18739582-34.18739583-34.18739584-34.18739583Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.165775691654950 -34.165775689999997 0 -34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569-34.16577569Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 0.0e+00 2.0e+00 -34.165775860241943 -34.165775859999997 0 -34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586-34.16577586Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-11 0.0e+00 1.0e+03 -34.165775838192260 -34.165775840000002 0 -34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.165775835825670 -34.165775840000002 0 -34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584-34.16577584Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -34.165775670048319 -34.165775670000002 0 -34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567-34.16577567Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.282422070543703 -35.282422070000003 0 -35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207-35.28242207Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 0.0e+00 2.0e+00 -35.282422123859703 -35.28242212 0 -35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212-35.28242212Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-12 0.0e+00 1.0e+02 -35.2824221258401 -35.28242213 0 -35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.282422125930793 -35.28242213 0 -35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 0.0e+00 1.0e+00 -35.282422125160856 -35.28242213 0 -35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213-35.28242213Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 0.0e+00 1.0e+06 -136.663104867266583 -136.66310490000001 0 -136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049-136.6631049Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000258715302443 -0.00025871530240000003 0 -0.0002587153024-0.0002587153024-0.0002587153024-0.0002587153024-0.0002587153024-0.0002587153024-0.0002587153024 -0.0002587153024-0.0002587153024-0.0002587153024 -0.0002587153024 -0.0002587153024-0.0002587153024-0.0002587153024Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440000002 0 -0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644-0.007071494644Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 0.0e+00 8.0e+02 -2.64972264736 -2.6497226469999999 0 -2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647-2.649722647Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/KCl.inp 11 1.0e-14 0.0e+00 1.0e+00 -24.179348645557010 -24.179348650000001 0 -24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865-24.17934865Fist/regtest-pol/KCl.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.710872118265617 -0.71087211829999997 0 -0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183-0.7108721183Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 0.0e+00 2.0e+00 -0.25277947127245998 -0.2527794713 0 -0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713-0.2527794713Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428770000006 0 -0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770000006 0 -0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877-0.09237742877Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 1.310083443876858 1.310083444 0 1.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.3100834441.310083444Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210299999998 0 -0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103-0.280532103Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.20426102160000001 0 -0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216-0.2042610216Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.1751204040000001 0 -1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404-1.175120404Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 0.0e+00 6.0e+00 -160.30385418395463 -160.30385419999999 0 -160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 0.0e+00 3.0e+00 -160.30385418386331 -160.30385419999999 0 -160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542-160.3038542Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.091062559999999 0 11.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.0910625611.09106256Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.09106257 0 11.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.0910625711.09106257Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.872 0 1232949.8721232949.872 1232949.8721232949.8721232949.8721232949.872 1232949.8721232949.8721232949.872 1232949.872 1232949.872 Fist/regtest-quip/Quip_Cu_LJ.inp
Fist/regtest-spgr/zro.inp 93 0.0e+00 0.0e+00 0.0e+00 14 14 0 14141414141414141414141414141414141414 1414141414Fist/regtest-spgr/zro.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 0.0e+00 1.0e+00 20978908949.261906 20978908950 0 2.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+102.097890895e+10LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 0.0e+00 1.0e+00 21229174127.238159 21229174130 0 2.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+102.122917413e+10LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 0.0e+00 1.0e+00 21561533688.640675 21561533690 0 2.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+102.156153369e+10LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 0.0e+00 1.0e+00 21304439095.77774 21304439100 0 2.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+102.13044391e+10LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 0.0e+00 1.0e+00 21455488291.450737 21455488290 0 2.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+102.145548829e+10LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 0.0e+00 1.0e+00 1910924.8949438382 1910924.895 0 1910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.8951910924.895LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 0.0e+00 1.0e+00 272584373.29241335 272584373.30000001 0 272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 0.0e+00 1.0e+00 272584373.29241335 272584373.30000001 0 272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3LIBTEST/dbcsr_types_02.inp
LIBTEST/dbcsr_types_03.inp 58 1.0e-14 0.0e+00 1.0e+00 272584373.29241335 272584373.30000001 0 272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 0.0e+00 1.0e+00 272584373.29241335 272584373.30000001 0 272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 0.0e+00 1.0e+00 272584373.29241335 272584373.30000001 0 272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3272584373.3LIBTEST/dbcsr_types_05.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069MC/regtest/GEMC_NVT_box1.inp
MC/regtest/GEMC_NpT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49826574 0.49826574000000001 0 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574MC/regtest/GEMC_NpT_box1.inp
MC/regtest/GEMC_swap_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55872200 0.55872200000000005 0 0.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.5587220.558722MC/regtest/GEMC_swap_box1.inp
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MC/regtest/MC_QS_restart.inp 6 1.0e-14 0.0e+00 1.0e+00 -51.34909000 -51.349089999999997 0 -51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909-51.34909MC/regtest/MC_QS_restart.inp
MC/regtest/canonical.inp 6 1.0e-14 0.0e+00 1.0e+00 0.55333815 0.55333814999999997 0 0.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.553338150.55333815MC/regtest/canonical.inp
MC/regtest/canonical_bias.inp 6 1.0e-14 0.0e+00 1.0e+00 0.38566238 0.38566238000000003 0 0.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.385662380.38566238MC/regtest/canonical_bias.inp
MC/regtest/hmc.inp 6 1.0e-14 0.0e+00 1.0e+00 -2.49775342 -2.49775342 0 -2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342-2.49775342MC/regtest/hmc.inp
MC/regtest/virial.inp 12 1.0e-14 0.0e+00 1.0e+00 -.723498E+03 -723.49800000000005 0 -723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498-723.498MC/regtest/virial.inp
NEB/regtest-1/2gly_B-NEB.inp 10 3.0e-11 3.9e-10 7.7e-02 -0.25722568775297999 -0.25722568779999999 2 -0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256877-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256877-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878-0.2572256878NEB/regtest-1/2gly_B-NEB.inp
NEB/regtest-1/2gly_CI-NEB.inp 10 5.0e-12 0.0e+00 5.0e+02 -0.18925537289823 -0.1892553729 0 -0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729-0.1892553729NEB/regtest-1/2gly_CI-NEB.inp
NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084229999997 0 49.3240842349.3240842349.3240842349.3240842349.3240842349.273193749.3240842349.273193749.3240842349.3240842349.3240842349.273193749.273193749.273193749.273193749.3240842349.273193749.3240842349.3240842349.273193749.273193749.273193749.3240842349.3240842349.2731937NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 0.0e+00 7.0e+02 0.38518828458623 0.38518828459999999 0 0.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.3851882846NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 0.0e+00 8.0e+02 -1.9198933736066299 -1.9198933739999999 0 -1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374-1.919893374NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 0.0e+00 7.0e+02 -2.6272600252110601 -2.627260025 0 -2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025-2.627260025NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 0.0e+00 2.0e+04 -1.27851383602517 -1.2785138359999999 0 -1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836-1.278513836NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 3.8e-09 2.7e+00 -1.0649077579087201 -1.0649077579999999 0 -1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907761-1.064907761-1.064907754-1.064907754-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758-1.064907758NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.1e-10 4.6e+00 -0.92697352461672 -0.92697352460000004 0 -0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735245-0.9269735245-0.9269735247-0.9269735247-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246-0.9269735246NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 0.0e+00 1.0e+03 1.7582064129930699 1.7582064129999999 0 1.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.7582064131.758206413NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 0.0e+00 7.0e+02 0.38518828458623 0.38518828459999999 0 0.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.38518828460.3851882846NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 0.0e+00 4.0e+03 -0.25218198664331998 -0.25218198660000002 0 -0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866-0.2521819866NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 2.5e-07 2.0e+00 -1.79824935465504 -1.798249355 0 -1.798249354-1.798249355-1.798249356-1.798249355-1.798249355-1.798249355-1.798249356-1.798249355-1.798249356-1.798249354-1.798249355-1.798249355-1.798249355-1.798249355-1.798249355-1.798249354-1.798249355-1.798249355-1.798249355-1.798249354-1.798249355-1.798249802-1.798249355-1.798249356-1.798249354NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 6.0e-07 1.7e+00 -1.7874528752835901 -1.7874528750000001 0 -1.787452875-1.787452875-1.787452876-1.787452876-1.787452875-1.787452875-1.787452876-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787452875-1.787453952-1.787452875-1.787452876-1.787452875NEB/regtest-4/2gly_IT-NEB-CV.inp
NEB/regtest-4/NEB-MIXED.inp 10 8.0e-14 0.0e+00 8.0e+00 -25.757218922609201 -25.75721892 0 -25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892-25.75721892NEB/regtest-4/NEB-MIXED.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5.0e-06 2.7e-06 1.9e+00 -462.84445967163998 -462.84484209999999 0 -462.8438523-462.8444189-462.8453359-462.8452807-462.8453675-462.8442674-462.8449143-462.8442674-462.8452813-462.8446213-462.8445921-462.8448421-462.8452244-462.8452701-462.8448109-462.8448962-462.844718-462.844673-462.8439406-462.8444601-462.8442646-462.8451194-462.8460845-462.8452521-462.8448513NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp
NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp 10 1.0e-11 2.2e-10 4.6e-02 -462.84379294835571 -462.84379289999998 8 -462.8437929-462.8437929-462.843793-462.843793-462.843793-462.8437929-462.8437929-462.8437929-462.843793-462.8437929-462.8437929-462.8437929-462.843793-462.843793-462.8437929-462.8437929-462.8437929-462.8437929-462.8437929-462.8437929-462.8437929-462.8437929-462.843793-462.843793-462.8437929NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124841615E+04 3751.2484159999999 0 3751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.2484163751.248416NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp
NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375126784023E+04 3751.26784 0 3751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.267843751.26784NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp
NNP/regtest-1/H2O-64_C-NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124235844E+04 3751.242358 0 3751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.2423583751.242358NNP/regtest-1/H2O-64_C-NNP_MD.inp
NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124232248E+04 3751.2423220000001 0 3751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.2423223751.242322NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp
NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124124406E+04 3751.2412439999998 0 3751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.2412443751.241244NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp
NNP/regtest-1/H2O-64_NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124218267E+04 3751.2421829999998 0 3751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.2421833751.242183NNP/regtest-1/H2O-64_NNP_MD.inp
NNP/regtest-1/H2O_C-NNP_MD.inp 2 1.0e-14 0.0e+00 1.0e+00 0.586488095231E+02 58.64880952 0 58.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.6488095258.64880952NNP/regtest-1/H2O_C-NNP_MD.inp
Pimd/regtest-1/h2o_cmd_nose.inp 9 1.0e-13 0.0e+00 1.0e+01 2.5049926484361770E-002 0.025049926480000002 0 0.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.025049926480.02504992648Pimd/regtest-1/h2o_cmd_nose.inp
Pimd/regtest-1/h2o_cmd_pile.inp 9 1.0e-13 0.0e+00 1.0e+01 6.7246877655376420E-003 0.0067246877659999996 0 0.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.0067246877660.006724687766Pimd/regtest-1/h2o_cmd_pile.inp
Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp 9 2.0e-14 0.0e+00 2.0e+00 2.6566645545283095E-003 0.0026566645549999999 0 0.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.0026566645550.002656664555Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp
Pimd/regtest-1/h2o_pint_constraints_exact.inp 9 2.0e-14 0.0e+00 2.0e+00 2.8127812079331727E-003 0.0028127812079999999 0 0.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.0028127812080.002812781208Pimd/regtest-1/h2o_pint_constraints_exact.inp
Pimd/regtest-1/h2o_pint_constraints_nose.inp 9 2.0e-14 0.0e+00 2.0e+00 9.7527488124538198E-003 0.0097527488120000005 0 0.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.0097527488120.009752748812Pimd/regtest-1/h2o_pint_constraints_nose.inp
Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 0.0e+00 3.0e+00 2.8542777100474888E-003 0.0028542777099999999 0 0.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.002854277710.00285427771Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 0.0e+00 2.0e+00 1.0721132870718006E-002 0.01072113287 0 0.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.010721132870.01072113287Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 0.0e+00 2.0e+00 1.0723685835629522E-002 0.01072368584 0 0.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.010723685840.01072368584Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 2.0e-14 0.0e+00 2.0e+00 -17.129537082566628 -17.129537079999999 0 -17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708-17.12953708Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 0.0e+00 2.0e+05 -17.1295368929579 -17.12953688 0 -17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688-17.12953688Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 2.0e-14 0.0e+00 2.0e+00 -17.137404051037059 -17.137404050000001 0 -17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405-17.13740405Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 0.0e+00 2.0e+00 1.1503487725277912E-002 0.011503487729999999 0 0.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.011503487730.01150348773Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 0.0e+00 2.0e+00 -2.1415575929544138E-005 -2.1415575930000001e-05 0 -2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-13 0.0e+00 2.0e+01 -1.4377236656991897E-005 -1.4377236660000001e-05 0 -1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05-1.437723666e-05Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 1.0e-13 0.0e+00 1.0e+01 1.0708166830830485E-003 0.0010708166829999999 0 0.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.0010708166830.001070816683Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 0.0e+00 1.0e+01 1.0716120146125518E-003 0.0010716120149999999 0 0.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.0010716120150.001071612015Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 0.0e+00 7.0e+00 1.0717546824070511E-003 0.0010717546819999999 0 0.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.0010717546820.001071754682Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 0.0e+00 1.0e+00 0.32999751991202331 0.32999751989999998 0 0.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.32999751990.3299975199Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 0.0e+00 2.0e+00 -2.1415575929544138E-005 -2.1415575930000001e-05 0 -2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05-2.141557593e-05Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 0.0e+00 1.0e+03 3.2848032583585659E-004 0.00032848032580000001 0 0.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.00032848032580.0003284803258Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 0.0e+00 1.0e+03 3.1056893819001927E-004 0.0003105689382 0 0.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.00031056893820.0003105689382Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 0.0e+00 3.0e+01 -3.5646497002020765 -3.5646496999999999 0 -3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497-3.5646497Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 0.0e+00 8.0e+00 9.5780711530210407 9.5780711529999998 0 9.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.5780711539.578071153Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 0.0e+00 1.0e+03 218.99114652708764 218.99114650000001 0 218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465218.9911465Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 0.0e+00 3.0e+02 3.1079980573539614 3.1079980570000001 0 3.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.1079980573.107998057Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 0.0e+00 3.0e+02 3.1097152626523572 3.109715263 0 3.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.1097152633.109715263Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 0.0e+00 4.0e+04 3.1548759203858978 3.1548759199999998 0 3.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.154875923.15487592Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 0.0e+00 3.0e+03 3.1102704018032394 3.1102704019999998 0 3.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.1102704023.110270402Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-striding.inp 9 1.0e-11 0.0e+00 1.0e+03 9.2149634888323367E-002 0.092149634889999998 0 0.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.092149634890.09214963489Pimd/regtest-2/water-in-helium-striding.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 0.0e+00 1.0e+03 -4.2435303435780906E-004 -0.00042435303439999997 0 -0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344-0.0004243530344Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 0.0e+00 1.0e+01 1.0713749938279485E-003 0.0010713749940000001 0 0.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.0010713749940.001071374994Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 0.0e+00 1.0e+01 1.0713489620190466E-003 0.001071348962 0 0.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.0010713489620.001071348962Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07357205844602 -4.0735720579999999 0 -4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058-4.073572058QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735502369332997 -4.0735502370000001 0 -4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237QMMM/DFTB/regtest/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1050091079608704 -4.105009108 0 -4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108-4.105009108QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802039999998 0 -4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204-4.073580204QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1049845014555002 -4.1049845009999997 0 -4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501-4.104984501QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735502369332997 -4.0735502370000001 0 -4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237-4.073550237QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.10169797261567 -4.1016979730000003 0 -4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973-4.101697973QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07060757309577 -4.0706075730000002 0 -4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573-4.070607573QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 3.0e-11 0.0e+00 3.0e+03 -5.23877205327694 -5.2387720529999999 0 -5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053-5.238772053QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.70851092184132 -16.708510919999998 0 -16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092-16.70851092QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.76034008277382 -16.760340079999999 0 -16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008-16.76034008QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.59777214 0 -16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214-16.59777214QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 3.0e-13 0.0e+00 3.0e+01 -16.85836829399367 -16.858368290000001 0 -16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829-16.85836829QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 9.0e-13 0.0e+00 9.0e+01 -16.67363982385439 -16.673639819999998 0 -16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982-16.67363982QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.18084344 0 -17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344-17.18084344QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.1591059585 -17.159105960000002 0 -17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596-17.15910596QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.18081304 0 -17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304-17.18081304QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.18082639 0 -17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639-17.18082639QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.4328106395 -17.43281064 0 -17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 6.0e-12 0.0e+00 6.0e+02 -17.4328106395 -17.43281064 0 -17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064-17.43281064QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.86188849951898 -16.861888499999999 0 -16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 3.0e-13 0.0e+00 3.0e+01 -16.83342020737120 -16.83342021 0 -16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021-16.83342021QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8201504947 -16.82015049 0 -16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049-16.82015049QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.86188849951898 -16.861888499999999 0 -16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885-16.8618885QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp 1 3.0e-13 0.0e+00 3.0e+01 -16.78375982393304 -16.78375982 0 -16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982-16.78375982QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.89896479548539 -16.898964800000002 0 -16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648-16.8989648QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.87501328403041 -16.875013280000001 0 -16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328-16.87501328QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
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QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp 1 1.0e-12 0.0e+00 1.0e+02 -12.92123918724425 -12.92123919 0 -12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919-12.92123919QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp 1 2.0e-12 0.0e+00 2.0e+02 -12.91960951301941 -12.919609510000001 0 -12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951-12.91960951QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp
QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp 1 2.0e-12 0.0e+00 2.0e+02 -12.91867786991166 -12.91867787 0 -12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787-12.91867787QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp
QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp 7 1.0e-14 0.0e+00 1.0e+00 -27.4305594836 -27.430559479999999 0 -27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948-27.43055948QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp 1 5.0e-14 0.0e+00 5.0e+00 -27.99541166137045 -27.995411659999998 0 -27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166-27.99541166QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp 1 5.0e-14 0.0e+00 5.0e+00 -27.99615935897715 -27.99615936 0 -27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936-27.99615936QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp 7 2.0e-12 0.0e+00 2.0e+02 -58.7819435511 -58.781943550000001 0 -58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355-58.78194355QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -69.4186451942 -69.418645190000007 0 -69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519-69.41864519QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp 1 2.0e-13 0.0e+00 2.0e+01 -14.20640099562919 -14.206401 0 -14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5644203760 -14.56442038 0 -14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038-14.56442038QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp
QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp 1 2.0e-13 0.0e+00 2.0e+01 -16.28646466174783 -16.28646466 0 -16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466-16.28646466QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp
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QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp 1 2.0e-13 0.0e+00 2.0e+01 -14.20640099562919 -14.206401 0 -14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401-14.206401QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp
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QMMM/QS/regtest-3/constr.inp 7 7.0e-12 0.0e+00 7.0e+02 -28.231415141199999 -28.231415139999999 0 -28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514-28.23141514QMMM/QS/regtest-3/constr.inp
QMMM/QS/regtest-3/constr_hb_mm.inp 1 2.0e-13 0.0e+00 2.0e+01 -30.72831524249530 -30.728315240000001 0 -30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524-30.72831524QMMM/QS/regtest-3/constr_hb_mm.inp
QMMM/QS/regtest-3/constr_hb_qm.inp 1 2.0e-13 0.0e+00 2.0e+01 -30.55019251858206 -30.55019252 0 -30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252-30.55019252QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 2.0e-13 0.0e+00 2.0e+01 -487.25602648630161 -487.25602650000002 0 -487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265-487.2560265QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 3.0e-13 0.0e+00 3.0e+01 -487.31898448582240 -487.3189845 0 -487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845-487.3189845QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 2.0e-13 0.0e+00 2.0e+01 -488.02714102063817 -488.02714099999997 0 -488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141-488.027141QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp
QMMM/QS/regtest-3/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.171314409828E+02 -17.131440980000001 0 -17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098-17.13144098QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 4.0e-09 0.0e+00 4.0e+05 -291.88277947852032 -291.88277950000003 0 -291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795-291.8827795QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 0.0e+00 1.0e+02 -14.78512402427952 -14.78512402 0 -14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402-14.78512402QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.08375440741138 -0.083754407409999995 0 -0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 0.0e+00 4.0e+03 -0.03306937253896 -0.033069372540000003 0 -0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254-0.03306937254QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 0.0e+00 7.0e+02 -0.08375440741161 -0.083754407409999995 0 -0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741-0.08375440741QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 4.0e-11 0.0e+00 4.0e+03 -0.03306936689191 -0.03306936689 0 -0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689-0.03306936689QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 2.0e-13 0.0e+00 2.0e+01 -16.691503876246994 -16.691503879999999 0 -16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388-16.69150388QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 0.0e+00 5.0e+04 0.318940758387 0.31894075840000002 0 0.31894075840.31894075840.31894075840.31894075840.31894075840.31894075840.3189407584 0.31894075840.3189407584 0.31894075840.31894075840.3189407584 0.3189407584 0.31894075840.31894075840.3189407584QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp 75 5.0e-10 0.0e+00 5.0e+04 0.318940758387 0.31894075840000002 0 0.31894075840.31894075840.31894075840.31894075840.31894075840.31894075840.3189407584 0.31894075840.3189407584 0.31894075840.31894075840.3189407584 0.3189407584 0.31894075840.31894075840.3189407584QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp 11 1.0e-09 3.9e-10 2.6e+00 -2.564762048904492 -2.564762048 0 -2.564762048-2.564762048-2.564762047-2.564762047-2.564762047-2.564762048-2.564762049 -2.564762048-2.564762048 -2.564762048-2.564762048-2.564762048 -2.564762047 -2.564762048-2.564762048-2.564762048QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 3.9e-10 5.1e+00 -2.564762048791228 -2.564762048 0 -2.564762048-2.564762048-2.564762047-2.564762047-2.564762047-2.564762048-2.564762049 -2.564762048-2.564762048 -2.564762048-2.564762048-2.564762048 -2.564762047 -2.564762048-2.564762048-2.564762048QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp 1 2.0e-11 0.0e+00 2.0e+03 -2.95332848940723 -2.953328489 0 -2.953328489-2.953328489-2.953328489-2.953328489-2.953328489-2.953328489-2.953328489 -2.953328489-2.953328489 -2.953328489-2.953328489-2.953328489 -2.953328489 -2.953328489-2.953328489-2.953328489QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp 7 7.0e-12 0.0e+00 7.0e+02 -28.042197352500001 -28.042197349999999 0 -28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735-28.04219735 -28.04219735-28.04219735-28.04219735 -28.04219735-28.04219735-28.04219735-28.04219735-28.04219735QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp 1 2.0e-13 0.0e+00 2.0e+01 -156.88271046728136 -156.8827105 0 -156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105-156.8827105 -156.8827105-156.8827105-156.8827105 -156.8827105-156.8827105-156.8827105-156.8827105-156.8827105QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp 1 1.0e-13 0.0e+00 1.0e+01 -16.93909155475008 -16.939091550000001 0 -16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155-16.93909155 -16.93909155-16.93909155-16.93909155 -16.93909155-16.93909155-16.93909155-16.93909155-16.93909155QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 0.0e+00 1.0e+03 -17.6043379384 -17.604337940000001 0 -17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794-17.60433794 -17.60433794-17.60433794-17.60433794 -17.60433794-17.60433794-17.60433794-17.60433794-17.60433794QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976103 -1.1167307 0 -1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976103 -1.1167307 0 -1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.15440438005054 -1.1544043799999999 0 -1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438-1.15440438QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp 1 4.0e-12 0.0e+00 4.0e+02 -1.11673069976121 -1.1167307 0 -1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307-1.1167307QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp 1 2.0e-13 0.0e+00 2.0e+01 -1.11520145054562 -1.1152014509999999 0 -1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451-1.115201451QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0e-13 0.0e+00 6.0e+01 -28.00745026098060 -28.007450259999999 0 -28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026-28.00745026QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
QMMM/QS/regtest-shell-pol/input_rigid.inp 11 1.0e-11 0.0e+00 1.0e+03 -178.836492429973987 -178.8364924 0 -178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924QMMM/QS/regtest-shell-pol/input_rigid.inp
QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 0.0e+00 1.0e+03 -178.836492433542986 -178.8364924 0 -178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924-178.8364924QMMM/QS/regtest-shell-pol/input_shell.inp
QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.663397284084E+03 -663.39728409999998 0 -663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841-663.3972841QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -481.71605988300001 -481.7160599 0 -481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599-481.7160599QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
QMMM/SE/regtest/h2_dbg_-2.inp 3 1.0e-14 0.0e+00 1.0e+00 -14.74473538369448 -14.74473538 0 -14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538-14.74473538QMMM/SE/regtest/h2_dbg_-2.inp
QMMM/SE/regtest/h2_dbg_-2_2.inp 3 1.0e-14 0.0e+00 1.0e+00 -316.51427641772011 -316.51427640000003 0 -316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764-316.5142764QMMM/SE/regtest/h2_dbg_-2_2.inp
QMMM/SE/regtest/h2_dbg_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.752127006152E-02 -0.0075212700619999998 0 -0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062-0.007521270062QMMM/SE/regtest/h2_dbg_0.inp
QMMM/SE/regtest/h2_dbg_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.744910443617E-01 0.074491044359999994 0 0.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.074491044360.07449104436QMMM/SE/regtest/h2_dbg_1.inp
QMMM/SE/regtest/mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.713831957463E+02 -71.383195749999999 0 -71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575-71.38319575QMMM/SE/regtest/mol.inp
QMMM/SE/regtest/mol_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376904929147E+02 -37.690492910000003 0 -37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291-37.69049291QMMM/SE/regtest/mol_CSVR_gen1.inp
QMMM/SE/regtest/mol_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376750907406E+02 -37.675090740000002 0 -37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074-37.67509074QMMM/SE/regtest/mol_CSVR_gen2.inp
QMMM/SE/regtest/mol_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.377007451987E+02 -37.7007452 0 -37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452-37.7007452QMMM/SE/regtest/mol_CSVR_gen3.inp
QMMM/SE/regtest/mol_sph_cut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707096968263E+02 -70.709696829999999 0 -70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683-70.70969683QMMM/SE/regtest/mol_sph_cut.inp
QMMM/SE/regtest/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127773471727E+02 -12.777347170000001 0 -12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717-12.77734717QMMM/SE/regtest/water_3.inp
QMMM/SE/regtest/water_3_NOwalls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127907027267E+02 -12.79070273 0 -12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273-12.79070273QMMM/SE/regtest/water_3_NOwalls.inp
QMMM/SE/regtest/water_3_fdbg.inp 3 1.0e-14 0.0e+00 1.0e+00 -348.94150458005100 -348.94150459999997 0 -348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046-348.9415046QMMM/SE/regtest/water_3_fdbg.inp
QMMM/SE/regtest/water_3_fdbg_inv.inp 3 1.0e-14 0.0e+00 1.0e+00 -352.12828908277055 -352.12828910000002 0 -352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891-352.1282891QMMM/SE/regtest/water_3_fdbg_inv.inp
QMMM/SE/regtest/water_3_full.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719912 -12.819071989999999 0 -12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199-12.81907199QMMM/SE/regtest/water_3_full.inp
QMMM/SE/regtest/water_3_full_num.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719693 -12.81907197 0 -12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197-12.81907197QMMM/SE/regtest/water_3_full_num.inp
QMMM/SE/regtest/water_3_walls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127764135533E+02 -12.776413549999999 0 -12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355-12.77641355QMMM/SE/regtest/water_3_walls.inp
QMMM/SE/regtest/water_3_walls_q.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127866977452E+02 -12.78669775 0 -12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775-12.78669775QMMM/SE/regtest/water_3_walls_q.inp
QMMM/SE/regtest/zwitt.inp 2 6.0e-12 0.0e+00 6.0e+02 -0.336338875788E+02 -33.63388758 0 -33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758-33.63388758QMMM/SE/regtest/zwitt.inp
QMMM/SE/regtest_2/Si_tersoff_qmmm.inp 3 2.0e-13 0.0e+00 2.0e+01 -3418.0680930896369 -3418.0680929999999 0 -3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093-3418.068093QMMM/SE/regtest_2/Si_tersoff_qmmm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913069017786E+01 -9.130690178 0 -9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178-9.130690178QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913127863162E+01 -9.1312786320000008 0 -9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632-9.131278632QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp
QMMM/SE/regtest_2/water_colv_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128071776255E+02 -12.80717763 0 -12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763-12.80717763QMMM/SE/regtest_2/water_colv_excl_mm.inp
QMMM/SE/regtest_2/water_colv_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128078086386E+02 -12.807808639999999 0 -12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864-12.80780864QMMM/SE/regtest_2/water_colv_excl_qm.inp
QMMM/SE/regtest_2/water_fixd_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128094856912E+02 -12.809485690000001 0 -12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569-12.80948569QMMM/SE/regtest_2/water_fixd_excl_mm.inp
QMMM/SE/regtest_2/water_fixd_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128087667071E+02 -12.80876671 0 -12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671-12.80876671QMMM/SE/regtest_2/water_fixd_excl_qm.inp
QMMM/SE/regtest_2/water_g3x3_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128057061878E+02 -12.80570619 0 -12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619-12.80570619QMMM/SE/regtest_2/water_g3x3_excl_mm.inp
QMMM/SE/regtest_2/water_g3x3_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128090813557E+02 -12.80908136 0 -12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136-12.80908136QMMM/SE/regtest_2/water_g3x3_excl_qm.inp
QMMM/xTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77019903377017 -5.770199034 0 -5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034QMMM/xTB/regtest/epc_1.inp
QMMM/xTB/regtest/epc_2.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723710000001 0 -5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371QMMM/xTB/regtest/epc_2.inp
QMMM/xTB/regtest/epc_3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77019903377017 -5.770199034 0 -5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034-5.770199034QMMM/xTB/regtest/epc_3.inp
QMMM/xTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77021119370205 -5.7702111939999998 0 -5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194-5.770211194QMMM/xTB/regtest/epc_4.inp
QMMM/xTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723710000001 0 -5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371QMMM/xTB/regtest/wdim_nonscc.inp
QMMM/xTB/regtest/wdim_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723710000001 0 -5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371-5.770172371QMMM/xTB/regtest/wdim_scc.inp
QMMM/xTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.76659939309740 -5.7665993929999999 0 -5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393QMMM/xTB/regtest/wdimmc_nonscc.inp
QMMM/xTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.76659939309740 -5.7665993929999999 0 -5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393-5.766599393QMMM/xTB/regtest/wdimmc_scc.inp
QS/C.inp 1 7.0e-12 0.0e+00 7.0e+02 -5.3386305984555102 -5.3386305979999999 0 -5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598-5.338630598QS/C.inp
QS/regtest-admm-1/CH3-BP-MO_DIAG.inp 1 1.0e-13 0.0e+00 1.0e+01 -7.36936246287967 -7.3693624629999999 0 -7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463-7.369362463 -7.369362463-7.369362463-7.369362463 -7.369362463-7.369362463-7.369362463-7.369362463-7.369362463QS/regtest-admm-1/CH3-BP-MO_DIAG.inp
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QS/regtest-admm-1/CH3-BP-NONE.inp 1 5.0e-13 0.0e+00 5.0e+01 -7.36784986947964 -7.3678498689999996 0 -7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869-7.367849869 -7.367849869-7.367849869-7.367849869 -7.367849869-7.367849869-7.367849869-7.367849869-7.367849869QS/regtest-admm-1/CH3-BP-NONE.inp
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