CP2K REGTEST SURVEY

Total number of test-cases3412100.0%
Tests which require flags61318.0%
Numeric tests, ie. type ≠ 0298687.5%
Numeric tests with fixed reference298887.6%
Numeric tests with tolerance ≤ 10-1496728.3%
Numeric tests with tolerance ≤ 10-13134739.5%
Numeric tests with tolerance ≤ 10-12199058.3%
Numeric tests with tolerance ≤ 10-11217463.7%
Numeric tests with tolerance ≤ 10-10231467.8%
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NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 1
#skipped: 11
Linux-x86-64-intel-regtest.psmp
#failed: 20
#skipped: 11
Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 16
CRAY_XC50-gfortran_gpu.psmp
#failed: 19
#skipped: 48
CRAY_XC50-gfortran_mc.psmp
#failed: 19
#skipped: 48
Current Toolchain (pdbg)
#failed: 0
#skipped: 0
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 1
#skipped: 61
Current Toolchain (ssmp)
#failed: 1
#skipped: 61
Ubuntu, GCC 9 (ssmp)
#failed: 2
#skipped: 63
Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 7 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 6 (ssmp)
#failed: 1
#skipped: 120
Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63
CUDA Pascal (psmp)
#failed: 0
#skipped: 12
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Fedora Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 1
#skipped: 558
Farming
#failed: 0
#skipped: 2894
Coverage (pdbg)
#failed: 0
#skipped: 0
FFT-fpga-emulation, GCC 8
#failed: 1
#skipped: 64
Name
NameTypeToleranceMADTol. / MADReferenceMedian#failedLinux-x86-64-gfortran-regtest.psmp
#failed: 1
#skipped: 11
Linux-x86-64-intel-regtest.psmp
#failed: 20
#skipped: 11
Linux-armv7l-gnu-regtest.psmp
#failed: 0
#skipped: 16
CRAY_XC50-gfortran_gpu.psmp
#failed: 19
#skipped: 48
CRAY_XC50-gfortran_mc.psmp
#failed: 19
#skipped: 48
Current Toolchain (pdbg)
#failed: 0
#skipped: 0
Current Toolchain (psmp)
#failed: 0
#skipped: 0
Current Toolchain (sdbg)
#failed: 1
#skipped: 61
Current Toolchain (ssmp)
#failed: 1
#skipped: 61
Ubuntu, GCC 9 (ssmp)
#failed: 2
#skipped: 63
Ubuntu, GCC 8 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 7 (ssmp)
#failed: 1
#skipped: 63
Ubuntu, GCC 6 (ssmp)
#failed: 1
#skipped: 120
Ubuntu, GCC 5 (ssmp)
#failed: 1
#skipped: 63
CUDA Pascal (psmp)
#failed: 0
#skipped: 12
OpenMPI Toolchain (psmp)
#failed: 0
#skipped: 0
Fedora Toolchain (psmp)
#failed: 0
#skipped: 0
Minimal arch-file (sdbg)
#failed: 1
#skipped: 558
Farming
#failed: 0
#skipped: 2894
Coverage (pdbg)
#failed: 0
#skipped: 0
FFT-fpga-emulation, GCC 8
#failed: 1
#skipped: 64
Name
ATOM/regtest-1/Ac.inp 35 1.0e-12 2.5e-15 1.0e+02 -24338.791030114236 -24338.791030113975 0 -24338.791030113913-24338.791030113975-24338.791030114007-24338.791030113956-24338.791030113956-24338.791030113960-24338.791030113985-24338.791030113960-24338.791030113985-24338.791030113993-24338.791030113967-24338.791030113985-24338.791030114004-24338.791030113996-24338.791030113964-24338.791030113985-24338.791030113985-24338.791030113960 -24338.791030113960-24338.791030114004ATOM/regtest-1/Ac.inp
ATOM/regtest-1/Ag.inp 35 1.0e-12 9.6e-15 1.0e+02 -5315.691187428922 -5315.6911874288671 0 -5315.691187428897-5315.691187428867-5315.691187428898-5315.691187428844-5315.691187428844-5315.691187428911-5315.691187428915-5315.691187428911-5315.691187428915-5315.691187428822-5315.691187428856-5315.691187428848-5315.691187428837-5315.691187428845-5315.691187428830-5315.691187428915-5315.691187428915-5315.691187428911 -5315.691187428907-5315.691187428816ATOM/regtest-1/Ag.inp
ATOM/regtest-1/Al.inp 35 1.0e-12 2.9e-14 3.5e+01 -242.815232497784 -242.81523249778601 0 -242.815232497786-242.815232497786-242.815232497785-242.815232497782-242.815232497782-242.815232497788-242.815232497790-242.815232497788-242.815232497790-242.815232497785-242.815232497782-242.815232497779-242.815232497779-242.815232497779-242.815232497784-242.815232497790-242.815232497790-242.815232497788 -242.815232497788-242.815232497784ATOM/regtest-1/Al.inp
ATOM/regtest-1/Am.inp 35 1.0e-12 1.6e-14 6.4e+01 -30427.792798442733 -30427.792798441711 0 -30427.792798442089-30427.792798441518-30427.792798442042-30427.792798441238-30427.792798441238-30427.792798441951-30427.792798441511-30427.792798441951-30427.792798441511-30427.792798441773-30427.792798441234-30427.792798441755-30427.792798441711-30427.792798441707-30427.792798441718-30427.792798441511-30427.792798441511-30427.792798441951 -30427.792798442002-30427.792798441540ATOM/regtest-1/Am.inp
ATOM/regtest-1/Ar.inp 35 1.0e-12 1.9e-15 1.0e+02 -526.694446799817 -526.69444679981802 0 -526.694446799818-526.694446799818-526.694446799817-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799818-526.694446799817-526.694446799818-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799818-526.694446799817-526.694446799817-526.694446799818 -526.694446799818-526.694446799818ATOM/regtest-1/Ar.inp
ATOM/regtest-1/As.inp 35 1.0e-12 1.6e-14 6.1e+01 -2260.822276847683 -2260.8222768476812 0 -2260.822276847674-2260.822276847660-2260.822276847681-2260.822276847663-2260.822276847663-2260.822276847688-2260.822276847711-2260.822276847688-2260.822276847711-2260.822276847676-2260.822276847669-2260.822276847645-2260.822276847644-2260.822276847645-2260.822276847682-2260.822276847711-2260.822276847711-2260.822276847688 -2260.822276847686-2260.822276847662ATOM/regtest-1/As.inp
ATOM/regtest-1/At.inp 35 1.0e-12 4.2e-15 1.0e+02 -21838.167125322823 -21838.16712532267 0 -21838.167125322674-21838.167125322623-21838.167125322634-21838.167125322670-21838.167125322670-21838.167125322681-21838.167125322670-21838.167125322681-21838.167125322670-21838.167125322670-21838.167125322670-21838.167125322580-21838.167125322620-21838.167125322645-21838.167125322703-21838.167125322670-21838.167125322670-21838.167125322681 -21838.167125322623-21838.167125322667ATOM/regtest-1/At.inp
ATOM/regtest-1/Au.inp 35 1.0e-12 1.7e-14 5.8e+01 -19017.203789898376 -19017.203789898012 0 -19017.203789898012-19017.203789898340-19017.203789897998-19017.203789898034-19017.203789898034-19017.203789898009-19017.203789898005-19017.203789898009-19017.203789898005-19017.203789898143-19017.203789897983-19017.203789898147-19017.203789898114-19017.203789898136-19017.203789898162-19017.203789898005-19017.203789898005-19017.203789898009 -19017.203789898038-19017.203789898020ATOM/regtest-1/Au.inp
ATOM/regtest-1/B.inp 35 4.0e-12 0.0e+00 4.0e+02 -24.642996122824 -24.642996122822002 0 -24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822-24.642996122822 -24.642996122822-24.642996122822ATOM/regtest-1/B.inp
ATOM/regtest-1/Ba.inp 35 1.0e-12 9.2e-15 1.0e+02 -8135.267022793152 -8135.2670227930648 0 -8135.267022793065-8135.267022793077-8135.267022793071-8135.267022793090-8135.267022793090-8135.267022793061-8135.267022793090-8135.267022793061-8135.267022793090-8135.267022793042-8135.267022793084-8135.267022792990-8135.267022793012-8135.267022793002-8135.267022793043-8135.267022793090-8135.267022793090-8135.267022793061 -8135.267022793064-8135.267022793054ATOM/regtest-1/Ba.inp
ATOM/regtest-1/Be.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.028666750855 -12.028666750855001 0 -12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855-12.028666750855 -12.028666750855-12.028666750855ATOM/regtest-1/Be.inp
ATOM/regtest-1/Bi.inp 35 1.0e-12 1.1e-14 8.7e+01 -21538.492056252682 -21538.492056252424 0 -21538.492056252617-21538.492056252195-21538.492056252617-21538.492056252184-21538.492056252184-21538.492056252599-21538.492056252380-21538.492056252599-21538.492056252380-21538.492056252453-21538.492056252177-21538.492056252489-21538.492056252468-21538.492056252424-21538.492056252438-21538.492056252380-21538.492056252380-21538.492056252599 -21538.492056252562-21538.492056252340ATOM/regtest-1/Bi.inp
ATOM/regtest-1/Bk.inp 35 1.0e-12 2.4e-15 1.0e+02 -29092.102935137129 -29092.102935137089 0 -29092.102935137107-29092.102935137089-29092.102935137063-29092.102935137060-29092.102935137060-29092.102935137067-29092.102935137158-29092.102935137067-29092.102935137158-29092.102935137129-29092.102935137125-29092.102935137158-29092.102935137107-29092.102935137122-29092.102935137078-29092.102935137158-29092.102935137158-29092.102935137067 -29092.102935137038-29092.102935137074ATOM/regtest-1/Bk.inp
ATOM/regtest-1/Br.inp 35 1.0e-12 1.9e-15 1.0e+02 -2573.230344502089 -2573.2303445020848 0 -2573.230344502090-2573.230344502088-2573.230344502086-2573.230344502087-2573.230344502087-2573.230344502083-2573.230344502085-2573.230344502083-2573.230344502085-2573.230344502088-2573.230344502086-2573.230344502084-2573.230344502085-2573.230344502088-2573.230344502085-2573.230344502085-2573.230344502085-2573.230344502083 -2573.230344502084-2573.230344502085ATOM/regtest-1/Br.inp
ATOM/regtest-1/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.800453482378 -37.800453482378998 0 -37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379-37.800453482379 -37.800453482379-37.800453482379ATOM/regtest-1/C.inp
ATOM/regtest-1/Ca.inp 35 1.0e-12 0.0e+00 1.0e+02 -36.624348718726 -36.624348718725997 0 -36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726-36.624348718726 -36.624348718726-36.624348718726ATOM/regtest-1/Ca.inp
ATOM/regtest-1/Cd.inp 35 1.0e-12 3.3e-15 1.0e+02 -4755.162250522530 -4755.1622505225296 0 -4755.162250522530-4755.162250522530-4755.162250522530-4755.162250522527-4755.162250522527-4755.162250522528-4755.162250522530-4755.162250522528-4755.162250522530-4755.162250522545-4755.162250522524-4755.162250522533-4755.162250522526-4755.162250522530-4755.162250522539-4755.162250522530-4755.162250522530-4755.162250522528 -4755.162250522523-4755.162250522528ATOM/regtest-1/Cd.inp
ATOM/regtest-1/Ce.inp 35 1.0e-12 2.3e-15 1.0e+02 -7580.953295739660 -7580.9532957395704 0 -7580.953295739569-7580.953295739564-7580.953295739570-7580.953295739588-7580.953295739588-7580.953295739564-7580.953295739575-7580.953295739564-7580.953295739575-7580.953295739567-7580.953295739564-7580.953295739567-7580.953295739574-7580.953295739570-7580.953295739574-7580.953295739575-7580.953295739575-7580.953295739564 -7580.953295739560-7580.953295739577ATOM/regtest-1/Ce.inp
ATOM/regtest-1/Cf.inp 35 1.0e-12 9.5e-15 1.0e+02 -32945.088998311236 -32945.088998310355 0 -32945.088998310501-32945.088998310137-32945.088998310435-32945.088998310355-32945.088998310355-32945.088998310450-32945.088998310348-32945.088998310450-32945.088998310348-32945.088998310617-32945.088998310399-32945.088998310275-32945.088998310348-32945.088998310312-32945.088998310588-32945.088998310348-32945.088998310348-32945.088998310450 -32945.088998310493-32945.088998310668ATOM/regtest-1/Cf.inp
ATOM/regtest-1/Cl.inp 35 1.0e-12 0.0e+00 1.0e+02 -12.014421996940 -12.014421996939999 0 -12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940-12.014421996940 -12.014421996940-12.014421996940ATOM/regtest-1/Cl.inp
ATOM/regtest-1/Cm.inp 35 1.0e-12 8.7e-15 1.0e+02 -32145.587504856194 -32145.587504854931 0 -32145.587504854961-32145.587504854651-32145.587504854931-32145.587504854779-32145.587504854779-32145.587504855070-32145.587504854830-32145.587504855070-32145.587504854830-32145.587504855059-32145.587504854881-32145.587504854855-32145.587504854975-32145.587504854866-32145.587504855102-32145.587504854830-32145.587504854830-32145.587504855070 -32145.587504855048-32145.587504855179ATOM/regtest-1/Cm.inp
ATOM/regtest-1/Co.inp 35 1.0e-12 1.5e-15 1.0e+02 -1380.064008932941 -1380.064008932947 0 -1380.064008932949-1380.064008932947-1380.064008932946-1380.064008932945-1380.064008932945-1380.064008932947-1380.064008932948-1380.064008932947-1380.064008932948-1380.064008932945-1380.064008932947-1380.064008932947-1380.064008932945-1380.064008932948-1380.064008932945-1380.064008932948-1380.064008932948-1380.064008932947 -1380.064008932946-1380.064008932947ATOM/regtest-1/Co.inp
ATOM/regtest-1/Cr.inp 35 1.0e-12 2.2e-14 4.5e+01 -1048.280115347609 -1048.2801153476071 0 -1048.280115347605-1048.280115347600-1048.280115347607-1048.280115347602-1048.280115347602-1048.280115347612-1048.280115347617-1048.280115347612-1048.280115347617-1048.280115347608-1048.280115347603-1048.280115347584-1048.280115347587-1048.280115347584-1048.280115347611-1048.280115347617-1048.280115347617-1048.280115347612 -1048.280115347612-1048.280115347601ATOM/regtest-1/Cr.inp
ATOM/regtest-1/Cs.inp 35 1.0e-12 1.5e-14 6.5e+01 -7783.852858867027 -7783.8528588669797 0 -7783.852858866992-7783.852858866979-7783.852858866980-7783.852858866902-7783.852858866902-7783.852858866982-7783.852858867020-7783.852858866982-7783.852858867020-7783.852858866959-7783.852858866893-7783.852858866957-7783.852858866952-7783.852858866935-7783.852858866951-7783.852858867020-7783.852858867020-7783.852858866982 -7783.852858866988-7783.852858866860ATOM/regtest-1/Cs.inp
ATOM/regtest-1/Cu.inp 35 1.0e-12 3.0e-15 1.0e+02 -1660.947580362269 -1660.9475803622611 0 -1660.947580362262-1660.947580362262-1660.947580362260-1660.947580362264-1660.947580362264-1660.947580362264-1660.947580362260-1660.947580362264-1660.947580362260-1660.947580362258-1660.947580362264-1660.947580362259-1660.947580362257-1660.947580362261-1660.947580362258-1660.947580362260-1660.947580362260-1660.947580362264 -1660.947580362266-1660.947580362261ATOM/regtest-1/Cu.inp
ATOM/regtest-1/Dy.inp 35 1.0e-12 3.1e-15 1.0e+02 -12424.359254432462 -12424.359254432262 0 -12424.359254432262-12424.359254432286-12424.359254432262-12424.359254432273-12424.359254432273-12424.359254432246-12424.359254432246-12424.359254432246-12424.359254432246-12424.359254432278-12424.359254432300-12424.359254432282-12424.359254432275-12424.359254432262-12424.359254432246-12424.359254432246-12424.359254432246-12424.359254432246 -12424.359254432267-12424.359254432289ATOM/regtest-1/Dy.inp
ATOM/regtest-1/Er.inp 35 1.0e-12 2.9e-15 1.0e+02 -13365.376348109839 -13365.376348109578 0 -13365.376348109539-13365.376348109574-13365.376348109563-13365.376348109578-13365.376348109578-13365.376348109572-13365.376348109590-13365.376348109572-13365.376348109590-13365.376348109545-13365.376348109576-13365.376348109610-13365.376348109601-13365.376348109570-13365.376348109579-13365.376348109590-13365.376348109590-13365.376348109572 -13365.376348109585-13365.376348109587ATOM/regtest-1/Er.inp
ATOM/regtest-1/Es.inp 35 1.0e-12 2.3e-15 1.0e+02 -28975.418149043584 -28975.418149043009 0 -28975.418149043009-28975.418149042998-28975.418149043016-28975.418149043038-28975.418149043038-28975.418149043006-28975.418149043009-28975.418149043006-28975.418149043009-28975.418149043027-28975.418149043002-28975.418149043009-28975.418149043016-28975.418149043075-28975.418149043006-28975.418149043009-28975.418149043009-28975.418149043006 -28975.418149042984-28975.418149042969ATOM/regtest-1/Es.inp
ATOM/regtest-1/Eu.inp 35 1.0e-12 1.8e-15 1.0e+02 -11038.900942216243 -11038.900942216118 0 -11038.900942216102-11038.900942216123-11038.900942216123-11038.900942216138-11038.900942216138-11038.900942216102-11038.900942216113-11038.900942216102-11038.900942216113-11038.900942216118-11038.900942216116-11038.900942216136-11038.900942216133-11038.900942216127-11038.900942216122-11038.900942216113-11038.900942216113-11038.900942216102 -11038.900942216127-11038.900942216125ATOM/regtest-1/Eu.inp
ATOM/regtest-1/F.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.155930244393 -24.155930244393002 0 -24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393-24.155930244393 -24.155930244393-24.155930244393ATOM/regtest-1/F.inp
ATOM/regtest-1/Fe.inp 35 1.0e-12 7.2e-16 1.0e+02 -1269.185907354050 -1269.185907354047 0 -1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354048-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354047-1269.185907354048 -1269.185907354047-1269.185907354047ATOM/regtest-1/Fe.inp
ATOM/regtest-1/Fm.inp 35 1.0e-12 2.1e-15 1.0e+02 -31274.345815344659 -31274.345815344714 0 -31274.345815344685-31274.345815344725-31274.345815344739-31274.345815344743-31274.345815344743-31274.345815344670-31274.345815344706-31274.345815344670-31274.345815344706-31274.345815344725-31274.345815344717-31274.345815344714-31274.345815344779-31274.345815344765-31274.345815344703-31274.345815344706-31274.345815344706-31274.345815344670 -31274.345815344710-31274.345815344750ATOM/regtest-1/Fm.inp
ATOM/regtest-1/Fr.inp 35 1.0e-12 1.6e-14 6.2e+01 -24256.533496930944 -24256.5334969301 0 -24256.533496930482-24256.533496930006-24256.533496930493-24256.533496929922-24256.533496929922-24256.533496930373-24256.533496930089-24256.533496930373-24256.533496930089-24256.533496930089-24256.533496929886-24256.533496930133-24256.533496930224-24256.533496930158-24256.533496930100-24256.533496930089-24256.533496930089-24256.533496930373 -24256.533496930395-24256.533496929998ATOM/regtest-1/Fr.inp
ATOM/regtest-1/Ga.inp 35 1.0e-12 7.2e-15 1.0e+02 -141.305136524845 -141.30513652484501 0 -141.305136524845-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524845-141.305136524844-141.305136524844-141.305136524844-141.305136524844-141.305136524845-141.305136524845-141.305136524845-141.305136524845 -141.305136524845-141.305136524844ATOM/regtest-1/Ga.inp
ATOM/regtest-1/Gd.inp 35 1.0e-12 7.0e-16 1.0e+02 -10382.687670791604 -10382.687670791554 0 -10382.687670791549-10382.687670791549-10382.687670791551-10382.687670791554-10382.687670791554-10382.687670791549-10382.687670791554-10382.687670791549-10382.687670791554-10382.687670791547-10382.687670791551-10382.687670791560-10382.687670791562-10382.687670791558-10382.687670791562-10382.687670791554-10382.687670791554-10382.687670791549 -10382.687670791551-10382.687670791558ATOM/regtest-1/Gd.inp
ATOM/regtest-1/Ge.inp 35 1.0e-12 3.3e-15 1.0e+02 -2076.605271023545 -2076.6052710235422 0 -2076.605271023544-2076.605271023544-2076.605271023541-2076.605271023546-2076.605271023546-2076.605271023541-2076.605271023542-2076.605271023541-2076.605271023542-2076.605271023543-2076.605271023548-2076.605271023546-2076.605271023549-2076.605271023548-2076.605271023538-2076.605271023542-2076.605271023542-2076.605271023541 -2076.605271023540-2076.605271023547ATOM/regtest-1/Ge.inp
ATOM/regtest-1/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.457648648451 -0.45764864845100001 0 -0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451-0.457648648451 -0.457648648451-0.457648648451ATOM/regtest-1/H.inp
ATOM/regtest-1/He.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.855160426154 -2.8551604261539998 0 -2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154-2.855160426154 -2.855160426154-2.855160426154ATOM/regtest-1/He.inp
ATOM/regtest-1/Hf.inp 35 1.0e-12 7.6e-16 1.0e+02 -14315.157855084748 -14315.157855084752 0 -14315.157855084746-14315.157855084744-14315.157855084741-14315.157855084755-14315.157855084755-14315.157855084746-14315.157855084761-14315.157855084746-14315.157855084761-14315.157855084753-14315.157855084752-14315.157855084752-14315.157855084755-14315.157855084755-14315.157855084746-14315.157855084761-14315.157855084761-14315.157855084746 -14315.157855084744-14315.157855084755ATOM/regtest-1/Hf.inp
ATOM/regtest-1/Hg.inp 35 1.0e-12 1.6e-15 1.0e+02 -18489.969415112271 -18489.969415112224 0 -18489.969415112224-18489.969415112213-18489.969415112195-18489.969415112206-18489.969415112206-18489.969415112224-18489.969415112235-18489.969415112224-18489.969415112235-18489.969415112238-18489.969415112209-18489.969415112231-18489.969415112231-18489.969415112202-18489.969415112202-18489.969415112235-18489.969415112235-18489.969415112224 -18489.969415112206-18489.969415112228ATOM/regtest-1/Hg.inp
ATOM/regtest-1/Ho.inp 35 1.0e-12 3.0e-15 1.0e+02 -12061.463640656326 -12061.463640656384 0 -12061.463640656390-12061.463640656386-12061.463640656382-12061.463640656384-12061.463640656384-12061.463640656366-12061.463640656371-12061.463640656366-12061.463640656371-12061.463640656373-12061.463640656390-12061.463640656420-12061.463640656388-12061.463640656390-12061.463640656380-12061.463640656371-12061.463640656371-12061.463640656366 -12061.463640656399-12061.463640656410ATOM/regtest-1/Ho.inp
ATOM/regtest-1/I.inp 35 1.0e-12 2.9e-15 1.0e+02 -6277.337937891358 -6277.3379378913614 0 -6277.337937891353-6277.337937891367-6277.337937891343-6277.337937891354-6277.337937891354-6277.337937891361-6277.337937891361-6277.337937891361-6277.337937891361-6277.337937891356-6277.337937891363-6277.337937891362-6277.337937891365-6277.337937891362-6277.337937891365-6277.337937891361-6277.337937891361-6277.337937891361 -6277.337937891361-6277.337937891361ATOM/regtest-1/I.inp
ATOM/regtest-1/In.inp 35 1.0e-12 3.2e-15 1.0e+02 -5742.002592064516 -5742.0025920645139 0 -5742.002592064523-5742.002592064522-5742.002592064532-5742.002592064514-5742.002592064514-5742.002592064514-5742.002592064511-5742.002592064514-5742.002592064511-5742.002592064516-5742.002592064526-5742.002592064528-5742.002592064518-5742.002592064528-5742.002592064510-5742.002592064511-5742.002592064511-5742.002592064514 -5742.002592064519-5742.002592064524ATOM/regtest-1/In.inp
ATOM/regtest-1/Ir.inp 35 1.0e-12 2.8e-15 1.0e+02 -16809.392853649279 -16809.392853649322 0 -16809.392853649337-16809.392853649329-16809.392853649340-16809.392853649333-16809.392853649333-16809.392853649275-16809.392853649289-16809.392853649275-16809.392853649289-16809.392853649304-16809.392853649326-16809.392853649329-16809.392853649362-16809.392853649304-16809.392853649322-16809.392853649289-16809.392853649289-16809.392853649275 -16809.392853649311-16809.392853649333ATOM/regtest-1/Ir.inp
ATOM/regtest-1/K.inp 35 1.0e-12 1.5e-15 1.0e+02 -599.894767798057 -599.89476779805705 0 -599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798057-599.894767798058-599.894767798058-599.894767798057-599.894767798057-599.894767798057-599.894767798057 -599.894767798057-599.894767798057ATOM/regtest-1/K.inp
ATOM/regtest-1/Kr.inp 35 1.0e-12 5.9e-15 1.0e+02 -1202.238539503363 -1202.2385395033709 0 -1202.238539503369-1202.238539503367-1202.238539503367-1202.238539503374-1202.238539503374-1202.238539503367-1202.238539503371-1202.238539503367-1202.238539503371-1202.238539503370-1202.238539503378-1202.238539503375-1202.238539503374-1202.238539503378-1202.238539503371-1202.238539503371-1202.238539503371-1202.238539503367 -1202.238539503369-1202.238539503377ATOM/regtest-1/Kr.inp
ATOM/regtest-1/La.inp 35 1.0e-12 2.1e-14 4.8e+01 -8907.178393448085 -8907.1783934479718 0 -8907.178393447870-8907.178393448010-8907.178393447872-8907.178393447977-8907.178393447977-8907.178393447972-8907.178393447923-8907.178393447972-8907.178393447923-8907.178393448123-8907.178393447972-8907.178393447808-8907.178393447812-8907.178393447795-8907.178393448157-8907.178393447923-8907.178393447923-8907.178393447972 -8907.178393447981-8907.178393448074ATOM/regtest-1/La.inp
ATOM/regtest-1/Li.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.448964316275 -7.4489643162750001 0 -7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275-7.448964316275 -7.448964316275-7.448964316275ATOM/regtest-1/Li.inp
ATOM/regtest-1/Lr.inp 35 1.0e-12 3.3e-15 1.0e+02 -33560.761446558608 -33560.761446558667 0 -33560.761446558630-33560.761446558703-33560.761446558579-33560.761446558739-33560.761446558739-33560.761446558667-33560.761446558623-33560.761446558667-33560.761446558623-33560.761446558659-33560.761446558776-33560.761446558710-33560.761446558703-33560.761446558739-33560.761446558696-33560.761446558623-33560.761446558623-33560.761446558667 -33560.761446558652-33560.761446558747ATOM/regtest-1/Lr.inp
ATOM/regtest-1/Lu.inp 35 1.0e-12 1.7e-15 1.0e+02 -13847.754838320039 -13847.754838319999 0 -13847.754838319999-13847.754838319988-13847.754838319986-13847.754838319994-13847.754838319994-13847.754838319990-13847.754838320005-13847.754838319990-13847.754838320005-13847.754838319976-13847.754838320019-13847.754838319976-13847.754838320005-13847.754838320021-13847.754838319992-13847.754838320005-13847.754838320005-13847.754838319990 -13847.754838320003-13847.754838320003ATOM/regtest-1/Lu.inp
ATOM/regtest-1/Md.inp 35 1.0e-12 2.7e-15 1.0e+02 -32034.920390459069 -32034.920390459109 0 -32034.920390459105-32034.920390459160-32034.920390459120-32034.920390459145-32034.920390459145-32034.920390459065-32034.920390459109-32034.920390459065-32034.920390459109-32034.920390459163-32034.920390459196-32034.920390459185-32034.920390459174-32034.920390459196-32034.920390459109-32034.920390459109-32034.920390459109-32034.920390459065 -32034.920390459109-32034.920390459174ATOM/regtest-1/Md.inp
ATOM/regtest-1/Mg.inp 35 1.0e-12 1.5e-14 6.7e+01 -199.838235999813 -199.83823599981 0 -199.838235999809-199.838235999812-199.838235999809-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999810-199.838235999807-199.838235999807-199.838235999807-199.838235999810-199.838235999810-199.838235999810-199.838235999810 -199.838235999810-199.838235999812ATOM/regtest-1/Mg.inp
ATOM/regtest-1/Mn.inp 35 1.0e-12 2.6e-15 1.0e+02 -1148.426745992361 -1148.426745992359 0 -1148.426745992362-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992359-1148.426745992358-1148.426745992359-1148.426745992358-1148.426745992359-1148.426745992361-1148.426745992360-1148.426745992359-1148.426745992359-1148.426745992358-1148.426745992358-1148.426745992358-1148.426745992359 -1148.426745992360-1148.426745992361ATOM/regtest-1/Mn.inp
ATOM/regtest-1/Mo.inp 35 1.0e-12 0.0e+00 1.0e+02 -7.280764062212 -7.2807640622119996 0 -7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212-7.280764062212 -7.280764062212-7.280764062212ATOM/regtest-1/Mo.inp
ATOM/regtest-1/N.inp 35 1.0e-12 0.0e+00 1.0e+02 -54.324392743876 -54.324392743875997 0 -54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876-54.324392743876 -54.324392743876-54.324392743876ATOM/regtest-1/N.inp
ATOM/regtest-1/Na.inp 35 1.0e-12 0.0e+00 1.0e+02 -162.164361900047 -162.16436190005001 0 -162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050-162.164361900050 -162.164361900050-162.164361900050ATOM/regtest-1/Na.inp
ATOM/regtest-1/Nb.inp 35 1.0e-12 2.4e-15 1.0e+02 -3788.706944734586 -3788.7069447345921 0 -3788.706944734589-3788.706944734583-3788.706944734586-3788.706944734593-3788.706944734593-3788.706944734592-3788.706944734590-3788.706944734592-3788.706944734590-3788.706944734596-3788.706944734599-3788.706944734597-3788.706944734594-3788.706944734588-3788.706944734588-3788.706944734590-3788.706944734590-3788.706944734592 -3788.706944734592-3788.706944734588ATOM/regtest-1/Nb.inp
ATOM/regtest-1/Nd.inp 35 1.0e-12 2.2e-15 1.0e+02 -9285.360557295497 -9285.3605572954802 0 -9285.360557295488-9285.360557295486-9285.360557295480-9285.360557295471-9285.360557295471-9285.360557295473-9285.360557295486-9285.360557295473-9285.360557295486-9285.360557295489-9285.360557295478-9285.360557295484-9285.360557295489-9285.360557295477-9285.360557295482-9285.360557295486-9285.360557295486-9285.360557295473 -9285.360557295460-9285.360557295477ATOM/regtest-1/Nd.inp
ATOM/regtest-1/Ne.inp 35 1.0e-12 0.0e+00 1.0e+02 -128.741292431383 -128.74129243138299 0 -128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383-128.741292431383 -128.741292431383-128.741292431383ATOM/regtest-1/Ne.inp
ATOM/regtest-1/Ni.inp 35 1.0e-12 2.1e-15 1.0e+02 -1507.584369129009 -1507.5843691290081 0 -1507.584369129009-1507.584369129007-1507.584369129008-1507.584369129007-1507.584369129007-1507.584369129007-1507.584369129009-1507.584369129007-1507.584369129009-1507.584369129009-1507.584369129010-1507.584369129009-1507.584369129008-1507.584369129008-1507.584369129010-1507.584369129009-1507.584369129009-1507.584369129007 -1507.584369129005-1507.584369129006ATOM/regtest-1/Ni.inp
ATOM/regtest-1/No.inp 35 1.0e-12 1.8e-15 1.0e+02 -32781.062987846963 -32781.062987846948 0 -32781.062987846926-32781.062987846977-32781.062987846897-32781.062987846977-32781.062987846977-32781.062987846919-32781.062987846992-32781.062987846919-32781.062987846992-32781.062987846919-32781.062987846919-32781.062987846941-32781.062987846992-32781.062987846955-32781.062987846948-32781.062987846992-32781.062987846992-32781.062987846919 -32781.062987846890-32781.062987846992ATOM/regtest-1/No.inp
ATOM/regtest-1/Np.inp 35 1.0e-12 3.0e-15 1.0e+02 -26324.227023421838 -26324.227023421863 0 -26324.227023421801-26324.227023421907-26324.227023421801-26324.227023421907-26324.227023421907-26324.227023421783-26324.227023421863-26324.227023421783-26324.227023421863-26324.227023421849-26324.227023421896-26324.227023421900-26324.227023421870-26324.227023421867-26324.227023421874-26324.227023421863-26324.227023421863-26324.227023421783 -26324.227023421809-26324.227023421896ATOM/regtest-1/Np.inp
ATOM/regtest-1/O.inp 35 1.0e-12 0.0e+00 1.0e+02 -74.916452218172 -74.916452218171997 0 -74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172-74.916452218172 -74.916452218172-74.916452218172ATOM/regtest-1/O.inp
ATOM/regtest-1/Os.inp 35 1.0e-12 1.3e-15 1.0e+02 -16293.593739778924 -16293.593739778873 0 -16293.593739778878-16293.593739778869-16293.593739778871-16293.593739778858-16293.593739778858-16293.593739778873-16293.593739778860-16293.593739778873-16293.593739778860-16293.593739778880-16293.593739778886-16293.593739778888-16293.593739778853-16293.593739778878-16293.593739778877-16293.593739778860-16293.593739778860-16293.593739778873 -16293.593739778880-16293.593739778895ATOM/regtest-1/Os.inp
ATOM/regtest-1/P.inp 35 1.0e-12 3.0e-15 1.0e+02 -341.025422074612 -341.025422074613 0 -341.025422074612-341.025422074613-341.025422074612-341.025422074612-341.025422074612-341.025422074612-341.025422074613-341.025422074612-341.025422074613-341.025422074613-341.025422074613-341.025422074612-341.025422074613-341.025422074614-341.025422074613-341.025422074613-341.025422074613-341.025422074612 -341.025422074612-341.025422074613ATOM/regtest-1/P.inp
ATOM/regtest-1/Pa.inp 35 1.0e-12 3.5e-15 1.0e+02 -25009.637645804374 -25009.637645804305 0 -25009.637645804236-25009.637645804254-25009.637645804236-25009.637645804316-25009.637645804316-25009.637645804218-25009.637645804305-25009.637645804218-25009.637645804305-25009.637645804243-25009.637645804276-25009.637645804320-25009.637645804334-25009.637645804305-25009.637645804265-25009.637645804305-25009.637645804305-25009.637645804218 -25009.637645804236-25009.637645804323ATOM/regtest-1/Pa.inp
ATOM/regtest-1/Pb.inp 35 1.0e-12 2.0e-15 1.0e+02 -19523.620036653581 -19523.620036653567 0 -19523.620036653527-19523.620036653578-19523.620036653567-19523.620036653567-19523.620036653567-19523.620036653592-19523.620036653567-19523.620036653592-19523.620036653567-19523.620036653563-19523.620036653556-19523.620036653556-19523.620036653574-19523.620036653592-19523.620036653563-19523.620036653567-19523.620036653567-19523.620036653592 -19523.620036653570-19523.620036653600ATOM/regtest-1/Pb.inp
ATOM/regtest-1/Pd.inp 35 1.0e-12 1.5e-15 1.0e+02 -4937.941493761939 -4937.9414937619194 0 -4937.941493761919-4937.941493761927-4937.941493761913-4937.941493761924-4937.941493761924-4937.941493761919-4937.941493761924-4937.941493761919-4937.941493761924-4937.941493761912-4937.941493761926-4937.941493761919-4937.941493761912-4937.941493761919-4937.941493761916-4937.941493761924-4937.941493761924-4937.941493761919 -4937.941493761916-4937.941493761919ATOM/regtest-1/Pd.inp
ATOM/regtest-1/Pm.inp 35 1.0e-12 2.3e-15 1.0e+02 -9651.249736044852 -9651.2497360448942 0 -9651.249736044900-9651.249736044898-9651.249736044883-9651.249736044894-9651.249736044894-9651.249736044898-9651.249736044874-9651.249736044898-9651.249736044874-9651.249736044900-9651.249736044887-9651.249736044916-9651.249736044903-9651.249736044896-9651.249736044894-9651.249736044874-9651.249736044874-9651.249736044898 -9651.249736044909-9651.249736044889ATOM/regtest-1/Pm.inp
ATOM/regtest-1/Po.inp 35 1.0e-12 2.1e-15 1.0e+02 -20670.502303047491 -20670.502303047517 0 -20670.502303047546-20670.502303047520-20670.502303047531-20670.502303047560-20670.502303047560-20670.502303047499-20670.502303047517-20670.502303047499-20670.502303047517-20670.502303047484-20670.502303047550-20670.502303047520-20670.502303047491-20670.502303047491-20670.502303047509-20670.502303047517-20670.502303047517-20670.502303047499 -20670.502303047491-20670.502303047509ATOM/regtest-1/Po.inp
ATOM/regtest-1/Pr.inp 35 1.0e-12 1.4e-15 1.0e+02 -8895.969300207891 -8895.9693002079221 0 -8895.969300207922-8895.969300207922-8895.969300207920-8895.969300207917-8895.969300207917-8895.969300207915-8895.969300207924-8895.969300207915-8895.969300207924-8895.969300207924-8895.969300207928-8895.969300207915-8895.969300207920-8895.969300207922-8895.969300207920-8895.969300207924-8895.969300207924-8895.969300207915 -8895.969300207922-8895.969300207909ATOM/regtest-1/Pr.inp
ATOM/regtest-1/Pt.inp 35 1.0e-12 1.1e-15 1.0e+02 -16995.855824396451 -16995.855824396458 0 -16995.855824396440-16995.855824396458-16995.855824396447-16995.855824396462-16995.855824396462-16995.855824396443-16995.855824396465-16995.855824396443-16995.855824396465-16995.855824396458-16995.855824396451-16995.855824396447-16995.855824396458-16995.855824396462-16995.855824396462-16995.855824396465-16995.855824396465-16995.855824396443 -16995.855824396440-16995.855824396462ATOM/regtest-1/Pt.inp
ATOM/regtest-1/Pu.inp 35 1.0e-12 2.6e-15 1.0e+02 -27028.459891878771 -27028.459891878883 0 -27028.459891878840-27028.459891878840-27028.459891878883-27028.459891878851-27028.459891878851-27028.459891878887-27028.459891878891-27028.459891878887-27028.459891878891-27028.459891878883-27028.459891878887-27028.459891878854-27028.459891878876-27028.459891878814-27028.459891878851-27028.459891878891-27028.459891878891-27028.459891878887 -27028.459891878832-27028.459891878858ATOM/regtest-1/Pu.inp
ATOM/regtest-1/Ra.inp 35 1.0e-12 1.7e-15 1.0e+02 -14723.104398983784 -14723.104398983764 0 -14723.104398983745-14723.104398983751-14723.104398983740-14723.104398983771-14723.104398983771-14723.104398983745-14723.104398983764-14723.104398983745-14723.104398983764-14723.104398983767-14723.104398983764-14723.104398983789-14723.104398983776-14723.104398983776-14723.104398983753-14723.104398983764-14723.104398983764-14723.104398983745 -14723.104398983742-14723.104398983782ATOM/regtest-1/Ra.inp
ATOM/regtest-1/Rb.inp 35 1.0e-12 1.7e-15 1.0e+02 -2936.319637163677 -2936.3196371636818 0 -2936.319637163683-2936.319637163679-2936.319637163683-2936.319637163677-2936.319637163677-2936.319637163682-2936.319637163684-2936.319637163682-2936.319637163684-2936.319637163685-2936.319637163681-2936.319637163679-2936.319637163678-2936.319637163679-2936.319637163683-2936.319637163684-2936.319637163684-2936.319637163682 -2936.319637163681-2936.319637163679ATOM/regtest-1/Rb.inp
ATOM/regtest-1/Re.inp 35 1.0e-12 3.6e-15 1.0e+02 -15779.783125021524 -15779.783125021482 0 -15779.783125021460-15779.783125021426-15779.783125021517-15779.783125021506-15779.783125021506-15779.783125021531-15779.783125021482-15779.783125021531-15779.783125021482-15779.783125021479-15779.783125021448-15779.783125021429-15779.783125021488-15779.783125021433-15779.783125021491-15779.783125021482-15779.783125021482-15779.783125021531 -15779.783125021464-15779.783125021444ATOM/regtest-1/Re.inp
ATOM/regtest-1/Rh.inp 35 1.0e-12 2.1e-15 1.0e+02 -4682.991529519688 -4682.9915295196824 0 -4682.991529519684-4682.991529519678-4682.991529519683-4682.991529519686-4682.991529519686-4682.991529519679-4682.991529519679-4682.991529519679-4682.991529519679-4682.991529519684-4682.991529519682-4682.991529519684-4682.991529519685-4682.991529519683-4682.991529519676-4682.991529519679-4682.991529519679-4682.991529519679 -4682.991529519682-4682.991529519692ATOM/regtest-1/Rh.inp
ATOM/regtest-1/Rn.inp 35 1.0e-12 2.2e-15 1.0e+02 -21819.776384259414 -21819.776384259421 0 -21819.776384259392-21819.776384259436-21819.776384259396-21819.776384259418-21819.776384259418-21819.776384259407-21819.776384259454-21819.776384259407-21819.776384259454-21819.776384259389-21819.776384259429-21819.776384259447-21819.776384259385-21819.776384259421-21819.776384259469-21819.776384259454-21819.776384259454-21819.776384259407 -21819.776384259429-21819.776384259425ATOM/regtest-1/Rn.inp
ATOM/regtest-1/Ru.inp 35 1.0e-12 2.9e-15 1.0e+02 -4438.882360361475 -4438.8823603614937 0 -4438.882360361494-4438.882360361486-4438.882360361498-4438.882360361494-4438.882360361494-4438.882360361498-4438.882360361489-4438.882360361498-4438.882360361489-4438.882360361489-4438.882360361501-4438.882360361499-4438.882360361481-4438.882360361489-4438.882360361491-4438.882360361489-4438.882360361489-4438.882360361498 -4438.882360361501-4438.882360361492ATOM/regtest-1/Ru.inp
ATOM/regtest-1/S.inp 35 1.0e-12 2.6e-15 1.0e+02 -398.093297681921 -398.093297681921 0 -398.093297681922-398.093297681922-398.093297681922-398.093297681921-398.093297681921-398.093297681922-398.093297681921-398.093297681922-398.093297681921-398.093297681922-398.093297681921-398.093297681922-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681921-398.093297681922 -398.093297681921-398.093297681922ATOM/regtest-1/S.inp
ATOM/regtest-1/Sb.inp 35 1.0e-12 3.3e-15 1.0e+02 -6310.230407621436 -6310.2304076214268 0 -6310.230407621427-6310.230407621432-6310.230407621422-6310.230407621429-6310.230407621429-6310.230407621431-6310.230407621406-6310.230407621431-6310.230407621406-6310.230407621424-6310.230407621418-6310.230407621425-6310.230407621429-6310.230407621437-6310.230407621420-6310.230407621406-6310.230407621406-6310.230407621431 -6310.230407621424-6310.230407621430ATOM/regtest-1/Sb.inp
ATOM/regtest-1/Sc.inp 35 1.0e-12 2.7e-15 1.0e+02 -758.665287388325 -758.66528738832699 0 -758.665287388329-758.665287388327-758.665287388328-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388327-758.665287388328-758.665287388328-758.665287388329-758.665287388328-758.665287388327-758.665287388329-758.665287388327-758.665287388327-758.665287388327 -758.665287388328-758.665287388328ATOM/regtest-1/Sc.inp
ATOM/regtest-1/Se.inp 35 1.0e-12 2.5e-15 1.0e+02 -2401.120959563841 -2401.120959563852 0 -2401.120959563855-2401.120959563850-2401.120959563855-2401.120959563854-2401.120959563854-2401.120959563858-2401.120959563850-2401.120959563858-2401.120959563850-2401.120959563853-2401.120959563851-2401.120959563851-2401.120959563851-2401.120959563851-2401.120959563852-2401.120959563850-2401.120959563850-2401.120959563858 -2401.120959563852-2401.120959563853ATOM/regtest-1/Se.inp
ATOM/regtest-1/Si.inp 35 1.0e-12 3.3e-15 1.0e+02 -289.360567005378 -289.36056700537898 0 -289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379-289.360567005379 -289.360567005378-289.360567005379ATOM/regtest-1/Si.inp
ATOM/regtest-1/Sm.inp 35 1.0e-12 1.4e-15 1.0e+02 -10038.122558654788 -10038.122558654823 0 -10038.122558654835-10038.122558654824-10038.122558654824-10038.122558654826-10038.122558654826-10038.122558654821-10038.122558654823-10038.122558654821-10038.122558654823-10038.122558654832-10038.122558654819-10038.122558654832-10038.122558654824-10038.122558654821-10038.122558654808-10038.122558654823-10038.122558654823-10038.122558654821 -10038.122558654812-10038.122558654824ATOM/regtest-1/Sm.inp
ATOM/regtest-1/Sn.inp 35 1.0e-12 1.8e-15 1.0e+02 -6019.814831869649 -6019.814831869664 0 -6019.814831869665-6019.814831869664-6019.814831869669-6019.814831869666-6019.814831869666-6019.814831869664-6019.814831869660-6019.814831869664-6019.814831869660-6019.814831869664-6019.814831869675-6019.814831869661-6019.814831869660-6019.814831869659-6019.814831869668-6019.814831869660-6019.814831869660-6019.814831869664 -6019.814831869664-6019.814831869671ATOM/regtest-1/Sn.inp
ATOM/regtest-1/Sr.inp 35 1.0e-12 2.9e-15 1.0e+02 -3129.388218546485 -3129.3882185464922 0 -3129.388218546492-3129.388218546495-3129.388218546496-3129.388218546492-3129.388218546492-3129.388218546491-3129.388218546492-3129.388218546491-3129.388218546492-3129.388218546489-3129.388218546491-3129.388218546483-3129.388218546489-3129.388218546495-3129.388218546491-3129.388218546492-3129.388218546492-3129.388218546491 -3129.388218546495-3129.388218546496ATOM/regtest-1/Sr.inp
ATOM/regtest-1/Ta.inp 35 1.0e-12 1.4e-15 1.0e+02 -14795.474901677364 -14795.47490167738 0 -14795.474901677364-14795.474901677369-14795.474901677397-14795.474901677380-14795.474901677380-14795.474901677377-14795.474901677364-14795.474901677377-14795.474901677364-14795.474901677384-14795.474901677400-14795.474901677384-14795.474901677397-14795.474901677391-14795.474901677373-14795.474901677364-14795.474901677364-14795.474901677377 -14795.474901677389-14795.474901677397ATOM/regtest-1/Ta.inp
ATOM/regtest-1/Tb.inp 35 1.0e-12 1.1e-15 1.0e+02 -11229.649115708382 -11229.649115708391 0 -11229.649115708389-11229.649115708389-11229.649115708384-11229.649115708380-11229.649115708380-11229.649115708398-11229.649115708387-11229.649115708398-11229.649115708387-11229.649115708378-11229.649115708395-11229.649115708398-11229.649115708393-11229.649115708391-11229.649115708393-11229.649115708387-11229.649115708387-11229.649115708398 -11229.649115708400-11229.649115708404ATOM/regtest-1/Tb.inp
ATOM/regtest-1/Tc.inp 35 1.0e-12 6.3e-15 1.0e+02 -4206.714144398905 -4206.7141443988903 0 -4206.714144398888-4206.714144398895-4206.714144398909-4206.714144398893-4206.714144398893-4206.714144398897-4206.714144398869-4206.714144398897-4206.714144398869-4206.714144398871-4206.714144398898-4206.714144398878-4206.714144398884-4206.714144398890-4206.714144398864-4206.714144398869-4206.714144398869-4206.714144398897 -4206.714144398898-4206.714144398877ATOM/regtest-1/Tc.inp
ATOM/regtest-1/Te.inp 35 1.0e-12 1.9e-15 1.0e+02 -6614.277191170443 -6614.2771911704276 0 -6614.277191170429-6614.277191170433-6614.277191170430-6614.277191170424-6614.277191170424-6614.277191170415-6614.277191170433-6614.277191170415-6614.277191170433-6614.277191170415-6614.277191170426-6614.277191170426-6614.277191170428-6614.277191170439-6614.277191170419-6614.277191170433-6614.277191170433-6614.277191170415 -6614.277191170428-6614.277191170431ATOM/regtest-1/Te.inp
ATOM/regtest-1/Th.inp 35 1.0e-12 2.4e-15 1.0e+02 -24362.665311390039 -24362.66531138997 0 -24362.665311389959-24362.665311389970-24362.665311389999-24362.665311389970-24362.665311389970-24362.665311389988-24362.665311389956-24362.665311389988-24362.665311389956-24362.665311389988-24362.665311390028-24362.665311390003-24362.665311390021-24362.665311389970-24362.665311389963-24362.665311389956-24362.665311389956-24362.665311389988 -24362.665311389981-24362.665311390003ATOM/regtest-1/Th.inp
ATOM/regtest-1/Ti.inp 35 1.0e-12 3.5e-15 1.0e+02 -849.069869775765 -849.069869775764 0 -849.069869775764-849.069869775763-849.069869775767-849.069869775766-849.069869775766-849.069869775764-849.069869775764-849.069869775764-849.069869775764-849.069869775765-849.069869775763-849.069869775765-849.069869775763-849.069869775766-849.069869775763-849.069869775764-849.069869775764-849.069869775764 -849.069869775764-849.069869775764ATOM/regtest-1/Ti.inp
ATOM/regtest-1/Tl.inp 35 1.0e-12 2.9e-15 1.0e+02 -18964.980392422782 -18964.980392422687 0 -18964.980392422658-18964.980392422687-18964.980392422691-18964.980392422724-18964.980392422724-18964.980392422698-18964.980392422643-18964.980392422698-18964.980392422643-18964.980392422633-18964.980392422702-18964.980392422662-18964.980392422698-18964.980392422673-18964.980392422658-18964.980392422643-18964.980392422643-18964.980392422698 -18964.980392422691-18964.980392422687ATOM/regtest-1/Tl.inp
ATOM/regtest-1/Tm.inp 35 1.0e-12 2.0e-15 1.0e+02 -12943.673231341332 -12943.673231341249 0 -12943.673231341232-12943.673231341232-12943.673231341243-12943.673231341249-12943.673231341249-12943.673231341234-12943.673231341250-12943.673231341234-12943.673231341250-12943.673231341249-12943.673231341258-12943.673231341272-12943.673231341256-12943.673231341267-12943.673231341223-12943.673231341250-12943.673231341250-12943.673231341234 -12943.673231341223-12943.673231341247ATOM/regtest-1/Tm.inp
ATOM/regtest-1/U.inp 35 1.0e-12 2.7e-15 1.0e+02 -25598.130377186080 -25598.130377186135 0 -25598.130377186117-25598.130377186066-25598.130377186106-25598.130377186066-25598.130377186066-25598.130377186135-25598.130377186135-25598.130377186135-25598.130377186135-25598.130377186088-25598.130377186186-25598.130377186106-25598.130377186157-25598.130377186102-25598.130377186142-25598.130377186135-25598.130377186135-25598.130377186135 -25598.130377186073-25598.130377186098ATOM/regtest-1/U.inp
ATOM/regtest-1/V.inp 35 1.0e-12 2.1e-15 1.0e+02 -941.660675122609 -941.66067512260804 0 -941.660675122608-941.660675122609-941.660675122608-941.660675122609-941.660675122609-941.660675122607-941.660675122607-941.660675122607-941.660675122607-941.660675122608-941.660675122609-941.660675122608-941.660675122608-941.660675122610-941.660675122608-941.660675122607-941.660675122607-941.660675122607 -941.660675122608-941.660675122609ATOM/regtest-1/V.inp
ATOM/regtest-1/W.inp 35 1.0e-12 2.1e-15 1.0e+02 -15283.018032218348 -15283.018032218435 0 -15283.018032218435-15283.018032218430-15283.018032218442-15283.018032218435-15283.018032218435-15283.018032218457-15283.018032218415-15283.018032218457-15283.018032218415-15283.018032218446-15283.018032218446-15283.018032218435-15283.018032218455-15283.018032218402-15283.018032218415-15283.018032218415-15283.018032218415-15283.018032218457 -15283.018032218426-15283.018032218451ATOM/regtest-1/W.inp
ATOM/regtest-1/Xe.inp 35 1.0e-12 3.4e-15 1.0e+02 -5307.534782330825 -5307.5347823308366 0 -5307.534782330819-5307.534782330828-5307.534782330820-5307.534782330838-5307.534782330838-5307.534782330827-5307.534782330837-5307.534782330827-5307.534782330837-5307.534782330837-5307.534782330842-5307.534782330835-5307.534782330838-5307.534782330841-5307.534782330836-5307.534782330837-5307.534782330837-5307.534782330827 -5307.534782330818-5307.534782330840ATOM/regtest-1/Xe.inp
ATOM/regtest-1/Y.inp 35 1.0e-12 3.5e-15 1.0e+02 -3333.557345854181 -3333.5573458541812 0 -3333.557345854181-3333.557345854193-3333.557345854184-3333.557345854182-3333.557345854182-3333.557345854183-3333.557345854181-3333.557345854183-3333.557345854181-3333.557345854177-3333.557345854178-3333.557345854178-3333.557345854175-3333.557345854182-3333.557345854178-3333.557345854181-3333.557345854181-3333.557345854183 -3333.557345854184-3333.557345854181ATOM/regtest-1/Y.inp
ATOM/regtest-1/Yb.inp 35 1.0e-12 2.7e-15 1.0e+02 -13395.794054369167 -13395.794054369175 0 -13395.794054369155-13395.794054369211-13395.794054369208-13395.794054369175-13395.794054369175-13395.794054369169-13395.794054369175-13395.794054369169-13395.794054369175-13395.794054369184-13395.794054369177-13395.794054369180-13395.794054369209-13395.794054369193-13395.794054369197-13395.794054369175-13395.794054369175-13395.794054369169 -13395.794054369173-13395.794054369206ATOM/regtest-1/Yb.inp
ATOM/regtest-1/Zn.inp 35 1.0e-12 1.7e-15 1.0e+02 -1699.535304184783 -1699.535304184785 0 -1699.535304184783-1699.535304184785-1699.535304184784-1699.535304184783-1699.535304184783-1699.535304184785-1699.535304184786-1699.535304184785-1699.535304184786-1699.535304184782-1699.535304184783-1699.535304184782-1699.535304184783-1699.535304184783-1699.535304184784-1699.535304184786-1699.535304184786-1699.535304184785 -1699.535304184785-1699.535304184785ATOM/regtest-1/Zn.inp
ATOM/regtest-1/Zr.inp 35 1.0e-12 3.1e-15 1.0e+02 -3536.662607697585 -3536.6626076975822 0 -3536.662607697579-3536.662607697583-3536.662607697582-3536.662607697582-3536.662607697582-3536.662607697583-3536.662607697575-3536.662607697583-3536.662607697575-3536.662607697572-3536.662607697593-3536.662607697589-3536.662607697584-3536.662607697581-3536.662607697577-3536.662607697575-3536.662607697575-3536.662607697583 -3536.662607697576-3536.662607697585ATOM/regtest-1/Zr.inp
ATOM/regtest-2/C.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.799871796427 -37.799871796426999 0 -37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427-37.799871796427 -37.799871796427-37.799871796427ATOM/regtest-2/C.inp
ATOM/regtest-2/C_ADMM.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.758721798835 -37.758721798836 0 -37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836-37.758721798836 -37.758721798836-37.758721798836ATOM/regtest-2/C_ADMM.inp
ATOM/regtest-2/C_tpss.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.801438870459 -37.801438870459002 0 -37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459-37.801438870459 -37.801438870459-37.801438870459ATOM/regtest-2/C_tpss.inp
ATOM/regtest-2/F_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816 -24.171954774816-24.171954774816ATOM/regtest-2/F_1.inp
ATOM/regtest-2/F_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816 -24.171954774816-24.171954774816ATOM/regtest-2/F_2.inp
ATOM/regtest-2/F_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -24.171954774816 -24.171954774816001 0 -24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816-24.171954774816 -24.171954774816-24.171954774816ATOM/regtest-2/F_3.inp
ATOM/regtest-2/F_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.517790822114 -23.517790822115 0 -23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115-23.517790822115 -23.517790822115-23.517790822115ATOM/regtest-2/F_4.inp
ATOM/regtest-2/F_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -23.437623684262 -23.437623684262 0 -23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262-23.437623684262 -23.437623684262-23.437623684262ATOM/regtest-2/F_5.inp
ATOM/regtest-2/H.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.499999999830 -0.49999999982999999 0 -0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830-0.499999999830 -0.499999999830-0.499999999830ATOM/regtest-2/H.inp
ATOM/regtest-2/He_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.399307796698 -1.3993077966980001 0 -1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698-1.399307796698 -1.399307796698-1.399307796698ATOM/regtest-2/He_1.inp
ATOM/regtest-2/He_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.336212351224 -1.3362123512240001 0 -1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224-1.336212351224 -1.336212351224-1.336212351224ATOM/regtest-2/He_2.inp
ATOM/regtest-2/He_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.416270865184 -1.4162708651839999 0 -1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184-1.416270865184 -1.416270865184-1.416270865184ATOM/regtest-2/He_3.inp
ATOM/regtest-2/He_5.inp 35 1.0e-11 0.0e+00 1.0e+03 -1.408879880895 -1.408879880907 0 -1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907-1.408879880907 -1.408879880907-1.408879880907ATOM/regtest-2/He_5.inp
ATOM/regtest-2/Hg.inp 35 1.0e-12 8.2e-15 1.0e+02 -19601.624766751498 -19601.624766751029 0 -19601.624766750967-19601.624766751178-19601.624766751076-19601.624766751029-19601.624766751029-19601.624766751011-19601.624766750982-19601.624766751011-19601.624766750982-19601.624766751189-19601.624766751145-19601.624766751109-19601.624766751072-19601.624766751047-19601.624766751003-19601.624766750982-19601.624766750982-19601.624766751011 -19601.624766751116-19601.624766751134ATOM/regtest-2/Hg.inp
ATOM/regtest-2/Ru.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9518066199 -15.951806619899999 0 -15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199-15.9518066199 -15.9518066199-15.9518066199ATOM/regtest-2/Ru.inp
ATOM/regtest-2/Ru_basis.inp 35 1.0e-12 0.0e+00 1.0e+02 -15.951806619855 -15.951806619855001 0 -15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855-15.951806619855 -15.951806619855-15.951806619855ATOM/regtest-2/Ru_basis.inp
ATOM/regtest-2/Ru_conf.inp 46 1.0e-12 0.0e+00 1.0e+02 -15.9897774741 -15.9897774741 0 -15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741-15.9897774741 -15.9897774741-15.9897774741ATOM/regtest-2/Ru_conf.inp
ATOM/regtest-2/U.inp 35 1.0e-12 5.5e-15 1.0e+02 -25598.253318868672 -25598.253318868792 0 -25598.253318868788-25598.253318868650-25598.253318868748-25598.253318868803-25598.253318868803-25598.253318868865-25598.253318868781-25598.253318868865-25598.253318868781-25598.253318868792-25598.253318868821-25598.253318868887-25598.253318868759-25598.253318868763-25598.253318868814-25598.253318868781-25598.253318868781-25598.253318868865 -25598.253318868872-25598.253318868879ATOM/regtest-2/U.inp
ATOM/regtest-2/atom_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641 -0.462506882641-0.462506882641ATOM/regtest-2/atom_1.inp
ATOM/regtest-2/atom_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.356859139125 -0.356859139125 0 -0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125-0.356859139125 -0.356859139125-0.356859139125ATOM/regtest-2/atom_2.inp
ATOM/regtest-2/atom_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641 -0.462506882641-0.462506882641ATOM/regtest-2/atom_3.inp
ATOM/regtest-2/atom_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.146531730136 -0.14653173013599999 0 -0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136-0.146531730136 -0.146531730136-0.146531730136ATOM/regtest-2/atom_4.inp
ATOM/regtest-2/atom_5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.462506882641 -0.46250688264099998 0 -0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641-0.462506882641 -0.462506882641-0.462506882641ATOM/regtest-2/atom_5.inp
ATOM/regtest-2/atom_c1.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001 -0.460470116001-0.460470116001ATOM/regtest-2/atom_c1.inp
ATOM/regtest-2/atom_c2.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.348633649362 -0.34863364936199998 0 -0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362-0.348633649362 -0.348633649362-0.348633649362ATOM/regtest-2/atom_c2.inp
ATOM/regtest-2/atom_c3.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001 -0.460470116001-0.460470116001ATOM/regtest-2/atom_c3.inp
ATOM/regtest-2/atom_c4.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.038182392054 -0.038182392054000001 0 -0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054-0.038182392054 -0.038182392054-0.038182392054ATOM/regtest-2/atom_c4.inp
ATOM/regtest-2/atom_c5.inp 35 1.0e-12 0.0e+00 1.0e+02 -0.460470116001 -0.46047011600100002 0 -0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001-0.460470116001 -0.460470116001-0.460470116001ATOM/regtest-2/atom_c5.inp
ATOM/regtest-2/slater_0.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.847630187388 -2.8476301873879999 0 -2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388-2.847630187388 -2.847630187388-2.847630187388ATOM/regtest-2/slater_0.inp
ATOM/regtest-2/slater_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -526.292493965897 -526.29249396589796 0 -526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898-526.292493965898 -526.292493965898-526.292493965898ATOM/regtest-2/slater_1.inp
ATOM/regtest-2/slater_10.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.841058209720 -2.8410582097199999 0 -2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720-2.841058209720 -2.841058209720-2.841058209720ATOM/regtest-2/slater_10.inp
ATOM/regtest-2/slater_2.inp 35 7.0e-13 2.1e-13 3.4e+00 -24.243036046113001 -24.243036046113001 0 -24.243036046109-24.243036046114-24.243036046113-24.243036046113-24.243036046113-24.243036046114-24.243036046113-24.243036046114-24.243036046113-24.243036046115-24.243036046111-24.243036046108-24.243036046108-24.243036046113-24.243036046114-24.243036046113-24.243036046113-24.243036046114 -24.243036046117-24.243036046113ATOM/regtest-2/slater_2.inp
ATOM/regtest-2/slater_3.inp 35 1.0e-12 0.0e+00 1.0e+02 -2.838751324071 -2.8387513240710001 0 -2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071-2.838751324071 -2.838751324071-2.838751324071ATOM/regtest-2/slater_3.inp
ATOM/regtest-2/slater_4.inp 35 1.0e-12 0.0e+00 1.0e+02 8.063992740899 8.0639927408989998 0 8.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.0639927408998.063992740899 8.0639927408998.063992740899ATOM/regtest-2/slater_4.inp
ATOM/regtest-2/slater_5.inp 46 1.0e-06 0.0e+00 1.0e+08 109583.1142107928 109583.1142107928 0 109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928109583.1142107928 109583.1142107928109583.1142107928ATOM/regtest-2/slater_5.inp
ATOM/regtest-2/slater_6.inp 46 4.0e-04 3.0e-10 1.3e+06 3762956.0625764877 3762956.0625573313 0 3762956.06270106323762956.06200720093762956.06336520473762956.06148756393762956.06148756393762956.06255733133762956.06256163033762956.06255733133762956.06256163033762956.06357222423762956.06189394233762956.06302973913762956.06277914353762956.06205354723762956.06149178983762956.06256163033762956.06256163033762956.0625573313 3762956.06218107843762956.0614127074ATOM/regtest-2/slater_6.inp
ATOM/regtest-2/slater_7.inp 46 1.0e-12 0.0e+00 1.0e+02 -2.8616551247 -2.8616551246999999 0 -2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247-2.8616551247 -2.8616551247-2.8616551247ATOM/regtest-2/slater_7.inp
ATOM/regtest-2/slater_8.inp 46 1.0e-12 0.0e+00 1.0e+02 -0.1875976021 -0.18759760210000001 0 -0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021-0.1875976021 -0.1875976021-0.1875976021ATOM/regtest-2/slater_8.inp
ATOM/regtest-2/slater_9.inp 46 1.0e-12 0.0e+00 1.0e+02 -525.7615443522 -525.76154435219996 0 -525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522-525.7615443522 -525.7615443522-525.7615443522ATOM/regtest-2/slater_9.inp
ATOM/regtest-libxc/C_tpss_libxc.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.642908568791 -37.642908568791 0 -37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791-37.642908568791 -37.642908568791-37.642908568791ATOM/regtest-libxc/C_tpss_libxc.inp
ATOM/regtest-libxc/He_4.inp 35 1.0e-12 0.0e+00 1.0e+02 -1.344281337758 -1.3442813377580001 0 -1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758-1.344281337758 -1.344281337758-1.344281337758ATOM/regtest-libxc/He_4.inp
ATOM/regtest-pseudo/C-HF-q4-semi.inp 56 1.0e-06 7.4e-09 1.4e+02 7.4532330859 7.4532330698999996 0 7.45323305307.45323306997.45323310367.45323308167.45323308167.45323304447.45323310107.45323304447.45323310107.45323312287.45323312517.45323304677.45323303387.45323305557.45323303537.45323310107.45323310107.4532330444 7.45323308387.4532330598ATOM/regtest-pseudo/C-HF-q4-semi.inp
ATOM/regtest-pseudo/C-HF-q4.inp 56 1.0e-06 1.2e-08 8.5e+01 7.4541227593 7.4541227738 0 7.45412273107.45412281467.45412276407.45412277387.45412277387.45412275027.45412277757.45412275027.45412277757.45412286197.45412276707.45412274317.45412280207.45412276367.45412274397.45412277757.45412277757.4541227502 7.45412280997.4541228111ATOM/regtest-pseudo/C-HF-q4.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp 56 1.0e-06 1.1e-08 9.1e+01 7.3738760034 7.3738759720999996 0 7.37387603247.37387593647.37387601267.37387592247.37387592247.37387592387.37387598177.37387592387.37387598177.37387597217.37387589107.37387598547.37387592687.37387600667.37387597587.37387598177.37387598177.3738759238 7.37387596047.3738759981ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp
ATOM/regtest-pseudo/C-rsPBE-q4-num.inp 56 1.0e-06 8.7e-09 1.1e+02 7.3738759652 7.3738759640999998 0 7.37387589977.37387600577.37387592707.37387596417.37387596417.37387599047.37387592797.37387599047.37387592797.37387594857.37387590717.37387594147.37387598307.37387601087.37387592567.37387592797.37387592797.3738759904 7.37387598457.3738759783ATOM/regtest-pseudo/C-rsPBE-q4-num.inp
ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp 56 1.0e-06 1.2e-08 8.6e+01 7.3738759429 7.3738759505999996 0 7.37387596997.37387592537.37387592487.37387595067.37387595067.37387591397.37387593587.37387591397.37387593587.37387596127.37387598267.37387595177.37387598847.37387603637.37387599677.37387593587.37387593587.3738759139 7.37387596107.3738759140ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp
ATOM/regtest-pseudo/C_basis1.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.747721651890 -37.747721651889997 0 -37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890-37.747721651890 -37.747721651890-37.747721651890ATOM/regtest-pseudo/C_basis1.inp
ATOM/regtest-pseudo/C_basis2.inp 35 1.0e-12 0.0e+00 1.0e+02 -37.728835366125 -37.728835366124997 0 -37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125-37.728835366125 -37.728835366125-37.728835366125ATOM/regtest-pseudo/C_basis2.inp
ATOM/regtest-pseudo/C_basis3.inp 35 1.0e-12 0.0e+00 1.0e+02 -13.923782735900 -13.9237827359 0 -13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900-13.923782735900 -13.923782735900-13.923782735900ATOM/regtest-pseudo/C_basis3.inp
ATOM/regtest-pseudo/C_grb.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.360945665362 -5.3609456653620002 0 -5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362-5.360945665362 -5.360945665362-5.360945665362ATOM/regtest-pseudo/C_grb.inp
ATOM/regtest-pseudo/C_nlcc_1.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.841350380260 -6.8413503802599998 0 -6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260-6.841350380260 -6.841350380260-6.841350380260ATOM/regtest-pseudo/C_nlcc_1.inp
ATOM/regtest-pseudo/C_nlcc_2.inp 35 1.0e-12 0.0e+00 1.0e+02 -6.886838336582 -6.8868383365819996 0 -6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582-6.886838336582 -6.886838336582-6.886838336582ATOM/regtest-pseudo/C_nlcc_2.inp
ATOM/regtest-pseudo/C_nlcc_3.inp 61 5.0e-03 1.5e-04 3.3e+01 21.5230740778 21.523294274000001 0 21.526563704921.522338997021.522969589721.522218528821.522218528821.525120039721.522706991721.525120039721.522706991721.525395503921.522160616921.523816160321.521893858421.523294274021.524479324521.522706991721.522706991721.5251200397 21.526167932021.5241507690ATOM/regtest-pseudo/C_nlcc_3.inp
ATOM/regtest-pseudo/C_nlcc_4.inp 61 5.0e-05 2.0e-05 2.5e+00 1463.8990228046 1463.9165946671999 0 1463.94565861811463.90633216771463.88813616531463.93556774611463.93556774611463.91659466721463.93996339601463.91659466721463.93996339601463.91470133471463.91979183231463.91320407581463.93616584051463.91491267601463.92143396001463.93996339601463.93996339601463.9165946672 1463.91497982591463.9105188556ATOM/regtest-pseudo/C_nlcc_4.inp
ATOM/regtest-pseudo/H-B3LYP-q1.inp 56 4.0e-07 1.7e-07 2.3e+00 2.5428630897 2.5428630884999999 0 2.54286308852.54286316442.54286296502.54286338652.54286338652.54286295642.54286270722.54286295642.54286270722.54286319122.54286323912.54286353282.54286330612.54286345592.54286304502.54286270722.54286270722.5428629564 2.54286309532.5428629264ATOM/regtest-pseudo/H-B3LYP-q1.inp
ATOM/regtest-pseudo/Li_NLCC.inp 61 1.0e-12 0.0e+00 1.0e+02 0.5527955347 0.55279553469999998 0 0.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.55279553470.5527955347 0.55279553470.5527955347ATOM/regtest-pseudo/Li_NLCC.inp
ATOM/regtest-pseudo/O-B97-q6.inp 56 1.0e-06 1.1e-09 9.2e+02 30.4819187720 30.481918800799999 0 30.481918800830.481918782730.481918767730.481918805330.481918805330.481918789330.481918807330.481918789330.481918807330.481918808130.481918795430.481918786030.481918773030.481918796830.481918802630.481918807330.481918807330.4819187893 30.481918783930.4819188040ATOM/regtest-pseudo/O-B97-q6.inp
ATOM/regtest-pseudo/O-PBE0-q6.inp 56 1.0e-06 1.7e-07 5.9e+00 2055.4453718494 2055.4451997247002 0 2055.44555088112055.44517006452055.44535748132055.44537195932055.44537195932055.44519637892055.44508436832055.44519637892055.44508436832055.44525277402055.44523872582055.44519972472055.44521048352055.44529093632055.44528773562055.44508436832055.44508436832055.4451963789 2055.44518854812055.4452210239ATOM/regtest-pseudo/O-PBE0-q6.inp
ATOM/regtest-pseudo/O_KG.inp 61 5.0e-04 5.3e-10 9.4e+05 0.9385713054E-01 0.093857165300000003 0 0.9385716530E-010.9385716532E-010.9385716530E-010.9385716531E-010.9385716531E-010.9385716533E-010.9385716530E-010.9385716533E-010.9385716530E-010.9385716532E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716530E-010.9385716529E-010.9385716530E-010.9385716530E-010.9385716533E-01 0.9385716531E-010.9385716535E-01ATOM/regtest-pseudo/O_KG.inp
ATOM/regtest-pseudo/ecp1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635 -5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp1.inp
ATOM/regtest-pseudo/ecp2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.362932801634 -5.362932801635 0 -5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635-5.362932801635 -5.362932801635-5.362932801635ATOM/regtest-pseudo/ecp2.inp
ATOM/regtest-pseudo/ecp3.inp 35 1.0e-12 0.0e+00 1.0e+02 -14.882766372379 -14.882766372377001 0 -14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377-14.882766372377 -14.882766372377-14.882766372377ATOM/regtest-pseudo/ecp3.inp
ATOM/regtest-pseudo/upf1.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.352864657647 -5.3528646576470003 0 -5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647-5.352864657647 -5.352864657647-5.352864657647ATOM/regtest-pseudo/upf1.inp
ATOM/regtest-pseudo/upf2.inp 35 1.0e-12 0.0e+00 1.0e+02 -5.363886120380 -5.3638861203820003 0 -5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382-5.363886120382 -5.363886120382-5.363886120382ATOM/regtest-pseudo/upf2.inp
DFTB/regtest-debug/ch2o_t01.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00 0.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t01.inp
DFTB/regtest-debug/ch2o_t02.inp 86 1.0e-12 0.0e+00 1.0e+02 0.712276774819E+00 0.71227677481899998 0 0.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+000.712276774819E+00 0.712276774819E+000.712276774819E+00DFTB/regtest-debug/ch2o_t02.inp
DFTB/regtest-debug/ch2o_t03.inp 86 1.0e-12 0.0e+00 1.0e+02 0.755534217819E+00 0.75553421781899999 0 0.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+000.755534217819E+00 0.755534217819E+000.755534217819E+00DFTB/regtest-debug/ch2o_t03.inp
DFTB/regtest-debug/ch2o_t04.inp 86 1.0e-12 0.0e+00 1.0e+02 0.718756134707E+00 0.71875613470699995 0 0.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+000.718756134707E+00 0.718756134707E+000.718756134707E+00DFTB/regtest-debug/ch2o_t04.inp
DFTB/regtest-nonscc/MoS.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092 -2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS.inp
DFTB/regtest-nonscc/MoS_atprop.inp 1 1.0e-14 3.4e-15 1.0e+00 -2.99616182900092 -2.9961618290009202 0 -2.99616182900092-2.99616182900091-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092-2.99616182900092 -2.99616182900092-2.99616182900092DFTB/regtest-nonscc/MoS_atprop.inp
DFTB/regtest-nonscc/ch2o-1.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82072731467941 -5.8207273146794103 0 -5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941-5.82072731467941 -5.82072731467941-5.82072731467942DFTB/regtest-nonscc/ch2o-1.inp
DFTB/regtest-nonscc/ch2o-2.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.82159061359821 -5.8215906135982003 0 -5.82159061359820-5.82159061359821-5.82159061359820-5.82159061359821-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359821-5.82159061359821-5.82159061359821-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820-5.82159061359820 -5.82159061359820-5.82159061359821DFTB/regtest-nonscc/ch2o-2.inp
DFTB/regtest-nonscc/ch2o-3.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-3.inp
DFTB/regtest-nonscc/ch2o-r.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.81373413468792 -5.8137341346879197 0 -5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792-5.81373413468792 -5.81373413468792-5.81373413468793DFTB/regtest-nonscc/ch2o-r.inp
DFTB/regtest-nonscc/ch2o_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.81281420275335 -5.8128142027533496 0 -5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275335-5.81281420275334 -5.81281420275335-5.81281420275335DFTB/regtest-nonscc/ch2o_atprop.inp
DFTB/regtest-nonscc/co2_1.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686 -8.55586246566686-8.55586246566685DFTB/regtest-nonscc/co2_1.inp
DFTB/regtest-nonscc/co2_2.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685 -8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_2.inp
DFTB/regtest-nonscc/co2_3.inp 1 1.0e-14 1.0e-15 1.0e+00 -8.55586246566686 -8.5558624656668592 0 -8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685-8.55586246566685-8.55586246566686-8.55586246566686-8.55586246566686-8.55586246566685 -8.55586246566686-8.55586246566686DFTB/regtest-nonscc/co2_3.inp
DFTB/regtest-nonscc/h2-1.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-1.inp
DFTB/regtest-nonscc/h2-2.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-2.inp
DFTB/regtest-nonscc/h2-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -0.70875565358819 -0.70875565358819004 0 -0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819-0.70875565358819 -0.70875565358819-0.70875565358819DFTB/regtest-nonscc/h2-3.inp
DFTB/regtest-nonscc/h2-4.inp 1 3.0e-14 1.4e-14 2.1e+00 -0.71042952969308004 -0.71042952969308004 0 -0.71042952969308-0.71042952969309-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969307-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969308-0.71042952969307 -0.71042952969308-0.71042952969308DFTB/regtest-nonscc/h2-4.inp
DFTB/regtest-nonscc/h2o-32_1.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008787-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008775-131.08636939008781-131.08636939008781-131.08636939008761 -131.08636939008778-131.08636939008767DFTB/regtest-nonscc/h2o-32_1.inp
DFTB/regtest-nonscc/h2o-32_2.inp 1 4.0e-13 6.5e-16 4.0e+01 -131.07999691054360 -131.07999691054357 0 -131.07999691054354-131.07999691054357-131.07999691054351-131.07999691054360-131.07999691054360-131.07999691054349-131.07999691054360-131.07999691054357-131.07999691054354-131.07999691054357-131.07999691054351-131.07999691054357-131.07999691054357-131.07999691054357-131.07999691054360-131.07999691054360-131.07999691054360-131.07999691054357 -131.07999691054351-131.07999691054357DFTB/regtest-nonscc/h2o-32_2.inp
DFTB/regtest-nonscc/h2o-32_3.inp 1 4.0e-14 2.2e-16 4.0e+00 -131.07520911566399 -131.07520911566399 0 -131.07520911566397-131.07520911566402-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566402-131.07520911566399-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566397-131.07520911566402-131.07520911566402-131.07520911566399 -131.07520911566402-131.07520911566399DFTB/regtest-nonscc/h2o-32_3.inp
DFTB/regtest-nonscc/h2o-32_4.inp 1 5.0e-14 4.3e-16 5.0e+00 -131.07520911521166 -131.07520911521175 0 -131.07520911521178-131.07520911521175-131.07520911521178-131.07520911521172-131.07520911521175-131.07520911521178-131.07520911521175-131.07520911521169-131.07520911521169-131.07520911521175-131.07520911521172-131.07520911521178-131.07520911521175-131.07520911521175-131.07520911521169-131.07520911521175-131.07520911521175-131.07520911521169 -131.07520911521178-131.07520911521175DFTB/regtest-nonscc/h2o-32_4.inp
DFTB/regtest-nonscc/h2o-32_atprop.inp 1 6.0e-13 1.3e-15 6.0e+01 -131.08636939008761 -131.08636939008778 0 -131.08636939008784-131.08636939008781-131.08636939008787-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008781-131.08636939008761-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008764-131.08636939008775-131.08636939008781-131.08636939008781-131.08636939008761 -131.08636939008778-131.08636939008767DFTB/regtest-nonscc/h2o-32_atprop.inp
DFTB/regtest-nonscc/n2.inp 1 1.0e-14 2.2e-15 1.0e+00 -4.86560729572791 -4.8656072957279104 0 -4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572790-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791-4.86560729572791 -4.86560729572791-4.86560729572791DFTB/regtest-nonscc/n2.inp
DFTB/regtest-nonscc/s2.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.83731808711857 -4.8373180871185699 0 -4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857-4.83731808711857 -4.83731808711857-4.83731808711857DFTB/regtest-nonscc/s2.inp
DFTB/regtest-nonscc/si_kp1.inp 1 1.0e-13 8.8e-16 1.0e+01 -10.063582034753917 -10.06358203475393 0 -10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393-10.06358203475392-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475393-10.06358203475392-10.06358203475392-10.06358203475392-10.06358203475393 -10.06358203475393-10.06358203475393DFTB/regtest-nonscc/si_kp1.inp
DFTB/regtest-scc-2/base1.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611632954554 -4.0861163295455496 0 -4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954555-4.08611632954555-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555-4.08611632954554-4.08611632954554-4.08611632954555 -4.08611632954555-4.08611632954555DFTB/regtest-scc-2/base1.inp
DFTB/regtest-scc-2/base2.inp 1 1.0e-12 2.4e-15 1.0e+02 -4.08611630192434 -4.0861163019243403 0 -4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192434-4.08611630192435-4.08611630192435-4.08611630192434 -4.08611630192434-4.08611630192434DFTB/regtest-scc-2/base2.inp
DFTB/regtest-scc-2/base3.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08519715577319 -4.0851971557731899 0 -4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319-4.08519715577319 -4.08519715577319-4.08519715577319DFTB/regtest-scc-2/base3.inp
DFTB/regtest-scc-2/str1.inp 1 1.0e-12 0.0e+00 1.0e+02 -4.08612900850098 -4.08612900850098 0 -4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098-4.08612900850098 -4.08612900850098-4.08612900850098DFTB/regtest-scc-2/str1.inp
DFTB/regtest-scc-2/str2.inp 1 1.0e-12 4.3e-16 1.0e+02 -32.67544573650541 -32.675445736505402 0 -32.67544573650540-32.67544573650539-32.67544573650540-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540-32.67544573650540-32.67544573650541-32.67544573650541-32.67544573650540-32.67544573650540-32.67544573650540-32.67544573650539-32.67544573650539-32.67544573650540 -32.67544573650539-32.67544573650541DFTB/regtest-scc-2/str2.inp
DFTB/regtest-scc-2/str3.inp 1 1.0e-12 2.6e-15 1.0e+02 -4.08521550626912 -4.0852155062691198 0 -4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626913-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912-4.08521550626912 -4.08521550626912-4.08521550626913DFTB/regtest-scc-2/str3.inp
DFTB/regtest-scc/H+.inp 1 1.0e-14 0.0e+00 1.0e+00 0.23499952945092 0.23499952945092001 0 0.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.234999529450920.23499952945092 0.234999529450920.23499952945092DFTB/regtest-scc/H+.inp
DFTB/regtest-scc/c2h2_emd_mix.inp 1 5.0e-11 1.0e-14 4.9e+03 -3.91584441338064 -3.9158444133806101 0 -3.91584441338065-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338065-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338061-3.91584441338064-3.91584441338061-3.91584441338061-3.91584441338064 -3.91584441338061-3.91584441338061DFTB/regtest-scc/c2h2_emd_mix.inp
DFTB/regtest-scc/c_kp1.inp 1 1.0e-14 1.4e-15 1.0e+00 -13.76936383448730 -13.76936383448731 0 -13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448729-13.76936383448731-13.76936383448731-13.76936383448731-13.76936383448729 -13.76936383448731-13.76936383448729DFTB/regtest-scc/c_kp1.inp
DFTB/regtest-scc/c_kp2.inp 1 7.0e-14 6.5e-16 7.0e+00 -13.76786043591555 -13.76786043591555 0 -13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591555-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555-13.76786043591554-13.76786043591554-13.76786043591555 -13.76786043591554-13.76786043591555DFTB/regtest-scc/c_kp2.inp
DFTB/regtest-scc/ch2o-1.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76250962732554 -5.7625096273255396 0 -5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732555-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554-5.76250962732554 -5.76250962732555-5.76250962732554DFTB/regtest-scc/ch2o-1.inp
DFTB/regtest-scc/ch2o-2.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.75087368892706 -5.7508736889270597 0 -5.75087368892706-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892707-5.75087368892707-5.75087368892706-5.75087368892707-5.75087368892706-5.75087368892706-5.75087368892706 -5.75087368892706-5.75087368892706DFTB/regtest-scc/ch2o-2.inp
DFTB/regtest-scc/ch2o-3.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75463060809440 -5.7546306080944003 0 -5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440-5.75463060809440 -5.75463060809440-5.75463060809440DFTB/regtest-scc/ch2o-3.inp
DFTB/regtest-scc/ch2o-4.inp 1 3.0e-14 1.4e-14 2.2e+00 -5.75087369849484 -5.7508736984948996 0 -5.75087369849485-5.75087369849490-5.75087369849484-5.75087369849489-5.75087369849486-5.75087369849488-5.75087369849490-5.75087369849490-5.75087369849490-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849491-5.75087369849492-5.75087369849482-5.75087369849490-5.75087369849490-5.75087369849489 -5.75087369849489-5.75087369849487DFTB/regtest-scc/ch2o-4.inp
DFTB/regtest-scc/ch2o-5.inp 1 6.0e-14 1.6e-14 3.8e+00 -5.75463063389089 -5.7546306338909501 0 -5.75463063389091-5.75463063389103-5.75463063389103-5.75463063389095-5.75463063389094-5.75463063389099-5.75463063389097-5.75463063389094-5.75463063389098-5.75463063389095-5.75463063389091-5.75463063389095-5.75463063389104-5.75463063389104-5.75463063389095-5.75463063389097-5.75463063389097-5.75463063389096 -5.75463063389092-5.75463063389094DFTB/regtest-scc/ch2o-5.inp
DFTB/regtest-scc/ch2o-ot1.inp 1 2.0e-14 5.2e-15 2.0e+00 -5.7581776065727297 -5.7581776065727199 0 -5.75817760657273-5.75817760657272-5.75817760657273-5.75817760657274-5.75817760657269-5.75817760657270-5.75817760657270-5.75817760657269-5.75817760657272-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657274-5.75817760657272-5.75817760657270-5.75817760657270-5.75817760657269 -5.75817760657272-5.75817760657272DFTB/regtest-scc/ch2o-ot1.inp
DFTB/regtest-scc/ch2o-ot2.inp 1 1.0e-14 3.5e-15 1.0e+00 -5.60300975790435 -5.6030097579043598 0 -5.60300975790436-5.60300975790436-5.60300975790437-5.60300975790436-5.60300975790436-5.60300975790436-5.60300975790437-5.60300975790434-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790435-5.60300975790434-5.60300975790436-5.60300975790437-5.60300975790437-5.60300975790435 -5.60300975790436-5.60300975790435DFTB/regtest-scc/ch2o-ot2.inp
DFTB/regtest-scc/ch2o-ot3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.74238713882779 -5.7423871388277901 0 -5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779-5.74238713882780-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882779-5.74238713882780-5.74238713882780-5.74238713882779 -5.74238713882779-5.74238713882778DFTB/regtest-scc/ch2o-ot3.inp
DFTB/regtest-scc/ch2o-ot4.inp 1 1.0e-14 1.9e-15 1.0e+00 -5.71482283252281 -5.7148228325228096 0 -5.71482283252281-5.71482283252282-5.71482283252280-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281-5.71482283252281 -5.71482283252281-5.71482283252281DFTB/regtest-scc/ch2o-ot4.inp
DFTB/regtest-scc/ch2o-ot6.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.72519022607777 -5.7251902260777801 0 -5.72519022607777-5.72519022607779-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607778-5.72519022607777-5.72519022607778-5.72519022607778-5.72519022607778 -5.72519022607778-5.72519022607778DFTB/regtest-scc/ch2o-ot6.inp
DFTB/regtest-scc/ch2o-p.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754636-5.75087391754637-5.75087391754636-5.75087391754636-5.75087391754637 -5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-p.inp
DFTB/regtest-scc/ch2o-r.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637 -5.75087391754637-5.75087391754637DFTB/regtest-scc/ch2o-r.inp
DFTB/regtest-scc/ch2o.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75087391751536 -5.7508739175153698 0 -5.75087391751536-5.75087391751537-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751536-5.75087391751536-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537-5.75087391751537 -5.75087391751537-5.75087391751537DFTB/regtest-scc/ch2o.inp
DFTB/regtest-scc/co.inp 1 1.0e-14 2.1e-15 1.0e+00 -5.04980895105760 -5.0498089510576003 0 -5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105759-5.04980895105760-5.04980895105760-5.04980895105760-5.04980895105760 -5.04980895105760-5.04980895105760DFTB/regtest-scc/co.inp
DFTB/regtest-scc/fa2_atprop.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.75087391754637 -5.7508739175463699 0 -5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637-5.75087391754637 -5.75087391754637-5.75087391754637DFTB/regtest-scc/fa2_atprop.inp
DFTB/regtest-scc/fa_atprop.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.75463073188988 -5.7546307318898799 0 -5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188988-5.75463073188987 -5.75463073188988-5.75463073188988DFTB/regtest-scc/fa_atprop.inp
DFTB/regtest-scc/h2o-1.inp 1 1.0e-09 3.0e-15 1.0e+05 -130.55701170331295 -130.55701160134799 0 -130.55701160134805-130.55701160134805-130.55701160134808-130.55701160134802-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134765-130.55701160134777-130.55701160134765-130.55701160134808-130.55701160134808-130.55701160134808-130.55701160134768 -130.55701160134799-130.55701160134760DFTB/regtest-scc/h2o-1.inp
DFTB/regtest-scc/h2o-2.inp 1 3.0e-09 1.1e-15 3.0e+05 -130.54671457542995 -130.54671457543 0 -130.54671457543000-130.54671457543000-130.54671457543000-130.54671457543003-130.54671457543000-130.54671457543006-130.54671457543003-130.54671457542992-130.54671457542995-130.54671457542986-130.54671457542986-130.54671457542989-130.54671457542989-130.54671457542989-130.54671457543000-130.54671457543003-130.54671457543003-130.54671457542997 -130.54671457543003-130.54671457542997DFTB/regtest-scc/h2o-2.inp
DFTB/regtest-scc/h2o-3.inp 1 1.0e-08 8.7e-16 1.0e+06 -130.53135429262704 -130.53135445145836 0 -130.53135445145824-130.53135445145833-130.53135445145833-130.53135445145824-130.53135445145841-130.53135445145836-130.53135445145833-130.53135445145824-130.53135445145836-130.53135445145836-130.53135445145838-130.53135445145838-130.53135445145841-130.53135445145841-130.53135445145836-130.53135445145833-130.53135445145833-130.53135445145830 -130.53135445145833-130.53135445145836DFTB/regtest-scc/h2o-3.inp
DFTB/regtest-scc/h2o-4.inp 1 1.0e-09 1.5e-15 1.0e+05 -130.55701202522684 -130.55701202522692 0 -130.55701202522692-130.55701202522695-130.55701202522692-130.55701202522701-130.55701202522698-130.55701202522698-130.55701202522698-130.55701202522681-130.55701202522678-130.55701202522673-130.55701202522678-130.55701202522681-130.55701202522681-130.55701202522678-130.55701202522698-130.55701202522698-130.55701202522698-130.55701202522681 -130.55701202522701-130.55701202522687DFTB/regtest-scc/h2o-4.inp
DFTB/regtest-scc/h2o-5.inp 1 1.0e-09 3.0e-15 1.0e+05 -130.55701170331295 -130.55701160134799 0 -130.55701160134805-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134805-130.55701160134808-130.55701160134808-130.55701160134765-130.55701160134768-130.55701160134771-130.55701160134765-130.55701160134765-130.55701160134777-130.55701160134765-130.55701160134799-130.55701160134808-130.55701160134808-130.55701160134768 -130.55701160134799-130.55701160134760DFTB/regtest-scc/h2o-5.inp
DFTB/regtest-scc/h2o-6.inp 1 4.0e-09 2.4e-15 4.0e+05 -131.25337238175840 -131.25337252595796 0 -131.25337252595801-131.25337252595818-131.25337252595790-131.25337252595801-131.25337252595807-131.25337252595827-131.25337252595796-131.25337252595773-131.25337252595787-131.25337252595796-131.25337252595793-131.25337252595773-131.25337252595827-131.25337252595827-131.25337252595790-131.25337252595796-131.25337252595796-131.25337252595779 -131.25337252595810-131.25337252595804DFTB/regtest-scc/h2o-6.inp
DFTB/regtest-scc/h2o-7.inp 1 1.0e-08 8.7e-16 1.0e+06 -131.26536755467674 -131.26536755467669 0 -131.26536755467671-131.26536755467666-131.26536755467671-131.26536755467669-131.26536755467671-131.26536755467680-131.26536755467671-131.26536755467663-131.26536755467669-131.26536755467669-131.26536755467671-131.26536755467669-131.26536755467666-131.26536755467666-131.26536755467669-131.26536755467671-131.26536755467671-131.26536755467666 -131.26536755467669-131.26536755467671DFTB/regtest-scc/h2o-7.inp
DFTB/regtest-scc/h2o-atprop1.inp 1 4.0e-09 1.1e-15 4.0e+05 -130.77763673429416 -130.77763634728416 0 -130.77763634728421-130.77763634728419-130.77763634728427-130.77763634728427-130.77763634728427-130.77763634728416-130.77763634728424-130.77763634728407-130.77763634728410-130.77763634728407-130.77763634728402-130.77763634728410-130.77763634728402-130.77763634728404-130.77763634728424-130.77763634728424-130.77763634728424-130.77763634728407 -130.77763634728424-130.77763634728410DFTB/regtest-scc/h2o-atprop1.inp
DFTB/regtest-scc/h2o-atprop2.inp 1 8.0e-09 6.5e-16 8.0e+05 -131.68099550861825 -131.68099550861825 0 -131.68099550861831-131.68099550861831-131.68099550861825-131.68099550861822-131.68099550861831-131.68099550861834-131.68099550861831-131.68099550861825-131.68099550861820-131.68099550861820-131.68099550861820-131.68099550861822-131.68099550861820-131.68099550861831-131.68099550861834-131.68099550861831-131.68099550861831-131.68099550861828 -131.68099550861825-131.68099550861825DFTB/regtest-scc/h2o-atprop2.inp
DFTB/regtest-scc/h2o-atprop3.inp 1 8.0e-09 1.1e-15 8.0e+05 -131.33465894123017 -131.3346589412302 0 -131.33465894123029-131.33465894123029-131.33465894123017-131.33465894123023-131.33465894123023-131.33465894123026-131.33465894123020-131.33465894123017-131.33465894123012-131.33465894123020-131.33465894123017-131.33465894123012-131.33465894123015-131.33465894123006-131.33465894123020-131.33465894123020-131.33465894123020-131.33465894123015 -131.33465894123026-131.33465894123017DFTB/regtest-scc/h2o-atprop3.inp
DFTB/regtest-scc/h2o.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485652-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485652-130.41378131485649-130.41378131485649-130.41378131485675 -130.41378131485655-130.41378131485675DFTB/regtest-scc/h2o.inp
DFTB/regtest-scc/h2o_atprop.inp 1 3.0e-09 2.0e-15 3.0e+05 -130.55609410509899 -130.55609411129305 0 -130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129305-130.55609411129302-130.55609411129308-130.55609411129299-130.55609411129331-130.55609411129313-130.55609411129305-130.55609411129313-130.55609411129308-130.55609411129313-130.55609411129305-130.55609411129302-130.55609411129299-130.55609411129299-130.55609411129311 -130.55609411129302-130.55609411129311DFTB/regtest-scc/h2o_atprop.inp
DFTB/regtest-scc/h2o_disp1.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.41378146312945 -130.41378131485655 0 -130.41378131485655-130.41378131485649-130.41378131485655-130.41378131485652-130.41378131485655-130.41378131485655-130.41378131485649-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485678-130.41378131485675-130.41378131485675-130.41378131485675-130.41378131485646-130.41378131485649-130.41378131485649-130.41378131485675 -130.41378131485655-130.41378131485675DFTB/regtest-scc/h2o_disp1.inp
DFTB/regtest-scc/h2o_disp2.inp 1 4.0e-09 1.7e-15 4.0e+05 -130.75835628011220 -130.75835613183929 0 -130.75835613183929-130.75835613183921-130.75835613183929-130.75835613183926-130.75835613183929-130.75835613183929-130.75835613183924-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183952-130.75835613183949-130.75835613183949-130.75835613183949-130.75835613183924-130.75835613183924-130.75835613183924-130.75835613183949 -130.75835613183929-130.75835613183949DFTB/regtest-scc/h2o_disp2.inp
DFTB/regtest-scc/h2o_disp3.inp 1 3.0e-09 4.3e-16 3.0e+05 -130.76542980403056 -130.76542984866683 0 -130.76542984866683-130.76542984866680-130.76542984866683-130.76542984866683-130.76542984866683-130.76542984866680-130.76542984866686-130.76542984866680-130.76542984866683-130.76542984866683-130.76542984866688-130.76542984866683-130.76542984866686-130.76542984866680-130.76542984866688-130.76542984866686-130.76542984866686-130.76542984866683 -130.76542984866683-130.76542984866680DFTB/regtest-scc/h2o_disp3.inp
DFTB/regtest-scc/h2o_emd.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.06522754234820 -4.0652275423482003 0 -4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234819-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820-4.06522754234820 -4.06522754234820-4.06522754234820DFTB/regtest-scc/h2o_emd.inp
DFTB/regtest-scc/h2o_hb_corr.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130 -12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr.inp
DFTB/regtest-scc/h2o_hb_corr_1.inp 1 1.0e-14 7.3e-16 1.0e+00 -12.22019537999129 -12.22019537999129 0 -12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130-12.22019537999130-12.22019537999129-12.22019537999129-12.22019537999130 -12.22019537999130-12.22019537999130DFTB/regtest-scc/h2o_hb_corr_1.inp
DFTB/regtest-scc/h2o_hb_corr_2.inp 1 1.0e-14 8.7e-16 1.0e+00 -12.22963138587384 -12.229631385873841 0 -12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587384-12.22963138587383-12.22963138587383-12.22963138587384 -12.22963138587384-12.22963138587385DFTB/regtest-scc/h2o_hb_corr_2.inp
DFTB/regtest-scc/h2o_md.inp 1 5.0e-09 1.3e-15 5.0e+05 -130.43511524831297 -130.43511524968494 0 -130.43511524968503-130.43511524968494-130.43511524968508-130.43511524968503-130.43511524968500-130.43511524968508-130.43511524968500-130.43511524968486-130.43511524968488-130.43511524968491-130.43511524968486-130.43511524968486-130.43511524968483-130.43511524968491-130.43511524968503-130.43511524968500-130.43511524968500-130.43511524968477 -130.43511524968505-130.43511524968488DFTB/regtest-scc/h2o_md.inp
DFTB/regtest-scc/h2o_rtp.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.06552855730937 -4.0655285573093698 0 -4.06552855730936-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730938-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730937-4.06552855730936 -4.06552855730937-4.06552855730937DFTB/regtest-scc/h2o_rtp.inp
DFTB/regtest-scc/test-lsd.inp 1 4.0e-14 1.4e-14 2.9e+00 -5.75878702495205 -5.7587870249520998 0 -5.75878702495206-5.75878702495211-5.75878702495204-5.75878702495210-5.75878702495209-5.75878702495209-5.75878702495210-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495212-5.75878702495211-5.75878702495212-5.75878702495202-5.75878702495210-5.75878702495210-5.75878702495211 -5.75878702495211-5.75878702495208DFTB/regtest-scc/test-lsd.inp
FE/regtest-1/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng.inp
FE/regtest-1/Solv_alch_chng_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_dist.inp
FE/regtest-1/Solv_alch_chng_simpl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.736767743388E+01 -7.36767743388 0 -0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01-0.736767743388E+01 -0.736767743388E+01-0.736767743388E+01FE/regtest-1/Solv_alch_chng_simpl.inp
FE/regtest-2/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.732003926645E+01 -7.3200392664500002 0 -0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01-0.732003926645E+01 -0.732003926645E+01-0.732003926645E+01FE/regtest-2/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.729721409708E+01 -7.2972140970800004 0 -0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01-0.729721409708E+01 -0.729721409708E+01-0.729721409708E+01FE/regtest-3/Solv_alch_chng.inp
FE/regtest-3/Solv_alch_chng_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.714137181196E+01 -7.14137181196 0 -0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01-0.714137181196E+01 -0.714137181196E+01-0.714137181196E+01FE/regtest-3/Solv_alch_chng_res.inp
Fist/regtest-1-1/Si_1000.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170183162315E+03 -170.183162315 0 -0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03-0.170183162315E+03 -0.170183162315E+03-0.170183162315E+03Fist/regtest-1-1/Si_1000.inp
Fist/regtest-1-1/argon.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00 -0.211229963864E+00-0.211229963864E+00Fist/regtest-1-1/argon.inp
Fist/regtest-1-1/argon_muc-r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.419092358902E+00 -0.41909235890199997 0 -0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00-0.419092358902E+00 -0.419092358902E+00-0.419092358902E+00Fist/regtest-1-1/argon_muc-r.inp
Fist/regtest-1-1/argon_muc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417066334171E+00 -0.41706633417099997 0 -0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00-0.417066334171E+00 -0.417066334171E+00-0.417066334171E+00Fist/regtest-1-1/argon_muc.inp
Fist/regtest-1-1/argon_npt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.205974024480E+00 -0.20597402447999999 0 -0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00-0.205974024480E+00 -0.205974024480E+00-0.205974024480E+00Fist/regtest-1-1/argon_npt.inp
Fist/regtest-1-1/argon_wildcard.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.209634929499E+00 -0.20963492949900001 0 -0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00-0.209634929499E+00 -0.209634929499E+00-0.209634929499E+00Fist/regtest-1-1/argon_wildcard.inp
Fist/regtest-1-1/gmax.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.108299222629E+01 -1.08299222629 0 -0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01-0.108299222629E+01 -0.108299222629E+01-0.108299222629E+01Fist/regtest-1-1/gmax.inp
Fist/regtest-1-1/pot_bend.inp 2 1.0e-14 0.0e+00 1.0e+00 0.639901811696E-02 0.0063990181169600001 0 0.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-020.639901811696E-02 0.639901811696E-020.639901811696E-02Fist/regtest-1-1/pot_bend.inp
Fist/regtest-1-1/pot_bond.inp 2 1.0e-14 0.0e+00 1.0e+00 0.183201063777E-01 0.018320106377699999 0 0.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-010.183201063777E-01 0.183201063777E-010.183201063777E-01Fist/regtest-1-1/pot_bond.inp
Fist/regtest-1-1/pot_input.inp 2 1.0e-14 0.0e+00 1.0e+00 0.427871243040E-01 0.042787124304000002 0 0.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-010.427871243040E-01 0.427871243040E-010.427871243040E-01Fist/regtest-1-1/pot_input.inp
Fist/regtest-1-1/pot_onfo.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04 -0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo.inp
Fist/regtest-1-1/pot_onfo_elec.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.35101556757e-05 -1.35101556757e-05 0 -0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04-0.135101556757E-04 -0.135101556757E-04-0.135101556757E-04Fist/regtest-1-1/pot_onfo_elec.inp
Fist/regtest-1-1/pot_tor.inp 2 1.0e-14 0.0e+00 1.0e+00 0.118778830725E-01 0.0118778830725 0 0.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-010.118778830725E-01 0.118778830725E-010.118778830725E-01Fist/regtest-1-1/pot_tor.inp
Fist/regtest-1-1/pot_ub.inp 2 1.0e-14 0.0e+00 1.0e+00 0.0029592597340700002 0.0029592597340700002 0 0.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-020.295925973407E-02 0.295925973407E-020.295925973407E-02Fist/regtest-1-1/pot_ub.inp
Fist/regtest-1-1/water_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02 0.374760458659E-020.374760458659E-02Fist/regtest-1-1/water_1.inp
Fist/regtest-1-1/water_1_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.280676726224E-02 0.0028067672622400001 0 0.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-020.280676726224E-02 0.280676726224E-020.280676726224E-02Fist/regtest-1-1/water_1_res_1.inp
Fist/regtest-1-1/water_1_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.906352439916E-02 0.0090635243991600001 0 0.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-020.906352439916E-02 0.906352439916E-020.906352439916E-02Fist/regtest-1-1/water_1_res_2.inp
Fist/regtest-1-1/water_1_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.801094550498E-02 0.0080109455049800007 0 0.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-020.801094550498E-02 0.801094550498E-020.801094550498E-02Fist/regtest-1-1/water_1_res_3.inp
Fist/regtest-1-1/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.268336530288E-02 0.0026833653028800002 0 0.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-020.268336530288E-02 0.268336530288E-020.268336530288E-02Fist/regtest-1-1/water_2.inp
Fist/regtest-1-1/water_2_rescaleF.inp 2 1.0e-14 0.0e+00 1.0e+00 0.938701018854E+00 0.93870101885400004 0 0.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+000.938701018854E+00 0.938701018854E+000.938701018854E+00Fist/regtest-1-1/water_2_rescaleF.inp
Fist/regtest-1-2/argon_msst.inp 2 3.0e-11 7.5e-12 4.0e+00 0.400621469680E+03 400.62146967899997 0 0.400621469680E+030.400621469682E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469680E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469679E+030.400621469682E+03 0.400621469680E+030.400621469679E+03Fist/regtest-1-2/argon_msst.inp
Fist/regtest-1-2/argon_msst_damped.inp 2 3.0e-11 5.1e-12 5.9e+00 0.393987889378E+03 393.98788937799998 0 0.393987889378E+030.393987889380E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889378E+030.393987889380E+03 0.393987889378E+030.393987889378E+03Fist/regtest-1-2/argon_msst_damped.inp
Fist/regtest-1-2/butane.inp 2 1.0e-14 0.0e+00 1.0e+00 0.046591311736799999 0.046591311736799999 0 0.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-010.465913117368E-01 0.465913117368E-010.465913117368E-01Fist/regtest-1-2/butane.inp
Fist/regtest-1-2/deca_ala.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala.inp
Fist/regtest-1-2/deca_ala2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.03614456435 -1.03614456435 0 -0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01-0.103614456435E+01 -0.103614456435E+01-0.103614456435E+01Fist/regtest-1-2/deca_ala2.inp
Fist/regtest-1-2/deca_ala2_xyz.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0113891018700001 -1.0113891018700001 0 -0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01-0.101138910187E+01 -0.101138910187E+01-0.101138910187E+01Fist/regtest-1-2/deca_ala2_xyz.inp
Fist/regtest-1-2/deca_ala2_xyz_pdb.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0263837188 -1.0263837188 0 -0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01-0.102638371880E+01 -0.102638371880E+01-0.102638371880E+01Fist/regtest-1-2/deca_ala2_xyz_pdb.inp
Fist/regtest-1-2/deca_ala3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala3.inp
Fist/regtest-1-2/deca_ala4.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113936 -1.04188113936 0 -0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01-0.104188113936E+01 -0.104188113936E+01-0.104188113936E+01Fist/regtest-1-2/deca_ala4.inp
Fist/regtest-1-2/deca_ala5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.96264611636700004 -0.96264611636700004 0 -0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00-0.962646116367E+00 -0.962646116367E+00-0.962646116367E+00Fist/regtest-1-2/deca_ala5.inp
Fist/regtest-1-2/deca_ala_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.15279914286599999 0.15279914286599999 0 0.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+000.152799142866E+00 0.152799142866E+000.152799142866E+00Fist/regtest-1-2/deca_ala_intern.inp
Fist/regtest-1-2/deca_ala_reftraj.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01Fist/regtest-1-2/deca_ala_reftraj.inp
Fist/regtest-1-2/deca_ala_reftraj2.inp 2 2.0e-12 0.0e+00 2.0e+02 -1.04188113933 -1.04188113933 0 -0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01-0.104188113933E+01 -0.104188113933E+01-0.104188113933E+01Fist/regtest-1-2/deca_ala_reftraj2.inp
Fist/regtest-1-2/deca_ala_reftraj3.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0415155385499999 -1.0415155385499999 0 -0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01-0.104151553855E+01 -0.104151553855E+01-0.104151553855E+01Fist/regtest-1-2/deca_ala_reftraj3.inp
Fist/regtest-1-2/ethene.inp 2 1.0e-09 0.0e+00 1.0e+05 0.0030019318123999999 0.0030019318123999999 0 0.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-020.300193181240E-02 0.300193181240E-020.300193181240E-02Fist/regtest-1-2/ethene.inp
Fist/regtest-1-2/h2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0031286159 0.0031286158999999998 0 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.0031286159Fist/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 0.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.00312861590.0031286159 0.00312861590.0031286159Fist/regtest-1-2/h2_parse.inp
Fist/regtest-1-2/h2po4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.793833783008E+01 -7.93833783008 0 -0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01-0.793833783008E+01 -0.793833783008E+01-0.793833783008E+01Fist/regtest-1-2/h2po4.inp
Fist/regtest-1-2/multi_frag.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01 -0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag.inp
Fist/regtest-1-2/multi_frag_check.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.417322869047E+01 -4.1732286904700002 0 -0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01-0.417322869047E+01 -0.417322869047E+01-0.417322869047E+01Fist/regtest-1-2/multi_frag_check.inp
Fist/regtest-1-2/multi_psf.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.379512460146E+01 -3.79512460146 0 -0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01-0.379512460146E+01 -0.379512460146E+01-0.379512460146E+01Fist/regtest-1-2/multi_psf.inp
Fist/regtest-1-2/water32_hbonds_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110790662421E+01 -1.10790662421 0 -0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01-0.110790662421E+01 -0.110790662421E+01-0.110790662421E+01Fist/regtest-1-2/water32_hbonds_2.inp
Fist/regtest-1-2/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.247694666375E-02 0.0024769466637500001 0 0.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-020.247694666375E-02 0.247694666375E-020.247694666375E-02Fist/regtest-1-2/water_3.inp
Fist/regtest-1-2/water_3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03 -0.146090953012E-03-0.146090953012E-03Fist/regtest-1-2/water_3_dist.inp
Fist/regtest-1-2/water_3_g3x3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146091283588E-03 -0.000146091283588 0 -0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03-0.146091283588E-03 -0.146091283588E-03-0.146091283588E-03Fist/regtest-1-2/water_3_g3x3.inp
Fist/regtest-1-2/water_hbonds_dist.inp 2 3.0e-12 2.6e-12 1.1e+00 0.757996144597E-04 7.5799614459800001e-05 0 0.757996144597E-040.757996144598E-040.757996144596E-040.757996144598E-040.757996144599E-040.757996144597E-040.757996144598E-040.757996144596E-040.757996144598E-040.757996144598E-040.757996144597E-040.757996144597E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144598E-040.757996144599E-04 0.757996144598E-040.757996144598E-04Fist/regtest-1-2/water_hbonds_dist.inp
Fist/regtest-1-2/water_intern.inp 2 1.0e-14 0.0e+00 1.0e+00 0.326709021725E-02 0.0032670902172499999 0 0.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-020.326709021725E-02 0.326709021725E-020.326709021725E-02Fist/regtest-1-2/water_intern.inp
Fist/regtest-1-3/1atom_multipole.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000000342644949 3.4264494900000001e-07 0 0.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.0000003426449490.000000342644949 0.0000003426449490.000000342644949Fist/regtest-1-3/1atom_multipole.inp
Fist/regtest-1-3/H+.inp 11 3.0e-11 0.0e+00 3.0e+03 0.016349647995117 0.016349647995117001 0 0.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.0163496479951170.016349647995117 0.0163496479951170.016349647995117Fist/regtest-1-3/H+.inp
Fist/regtest-1-3/TNF2.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0277253995 -0.027725399500000001 0 -0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995-0.0277253995 -0.0277253995-0.0277253995Fist/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 -0.0322667243-0.0322667243Fist/regtest-1-3/TNF2_OPLS.inp
Fist/regtest-1-3/deca_ala_include.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01Fist/regtest-1-3/deca_ala_include.inp
Fist/regtest-1-3/ef.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000237442973528 0.000237442973528 0 0.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.0002374429735280.000237442973528 0.0002374429735280.000237442973528Fist/regtest-1-3/ef.inp
Fist/regtest-1-3/h2o-32-g3x3-mult.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.610881161775E+00 -0.61088116177499996 0 -0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00-0.610881161775E+00 -0.610881161775E+00-0.610881161775E+00Fist/regtest-1-3/h2o-32-g3x3-mult.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.244734914782993 -1.2447349147829929 0 -1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993-1.244734914782993 -1.244734914782993-1.244734914782993Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp 11 2.0e-14 1.4e-14 1.5e+00 -1.2447346538555231 -1.2447346538555191 0 -1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855536-1.244734653855519-1.244734653855519-1.244734653855519-1.244734653855536 -1.244734653855519-1.244734653855536Fist/regtest-1-3/multipole_ch_dip.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp 11 2.0e-13 3.5e-14 5.8e+00 -1.2459294877174329 -1.2459294877174469 0 -1.245929487717433-1.245929487717461-1.245929487717433-1.245929487717476-1.245929487717476-1.245929487717433-1.245929487717490-1.245929487717433-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717447-1.245929487717490-1.245929487717490-1.245929487717490-1.245929487717433 -1.245929487717433-1.245929487717447Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp
Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp 11 1.0e-14 2.3e-15 1.0e+00 -0.425959838400946 -0.42595983840094598 0 -0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400947-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400946-0.425959838400947 -0.425959838400947-0.425959838400946Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -1.023163612537030 -1.02316361253703 0 -1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030-1.023163612537030 -1.023163612537030-1.023163612537030Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp 11 3.0e-14 5.9e-15 3.0e+00 -1.023163702783028 -1.023163702783028 0 -1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783034-1.023163702783028-1.023163702783028-1.023163702783028-1.023163702783034 -1.023163702783028-1.023163702783034Fist/regtest-1-3/multipole_ch_qu.dbg_f_real.inp
Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp 11 2.0e-12 2.6e-13 7.6e+00 -1.084720514104845 -1.0847205141050149 0 -1.084720514104731-1.084720514105015-1.084720514104731-1.084720514105015-1.084720514105015-1.084720514104731-1.084720514104959-1.084720514104788-1.084720514105072-1.084720514105072-1.084720514105129-1.084720514105129-1.084720514105300-1.084720514105243-1.084720514104959-1.084720514104959-1.084720514104959-1.084720514104788 -1.084720514104731-1.084720514105129Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.dbg_f.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.448601140084368 -0.44860114008436802 0 -0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368-0.448601140084368 -0.448601140084368-0.448601140084368Fist/regtest-1-3/multipole_charge.dbg_f.inp
Fist/regtest-1-3/multipole_charge.dbg_f_real.inp 11 8.0e-14 7.9e-14 1.0e+00 -0.44554830102055099 -0.44554830102056903 0 -0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020534-0.445548301020569-0.445548301020569-0.445548301020569-0.445548301020534 -0.445548301020569-0.445548301020534Fist/regtest-1-3/multipole_charge.dbg_f_real.inp
Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp 11 1.0e-14 2.2e-15 1.0e+00 -0.448621623307337 -0.44862162330733701 0 -0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307337-0.448621623307338-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307337-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307338-0.448621623307337 -0.448621623307337-0.448621623307337Fist/regtest-1-3/multipole_charge.dbg_f_rec.inp
Fist/regtest-1-3/multipole_charge.inp 11 1.0e-14 5.8e-16 1.0e+00 -15.287642442896628 -15.287642442896628 0 -15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896619-15.287642442896628-15.287642442896628-15.287642442896628-15.287642442896619 -15.287642442896628-15.287642442896619Fist/regtest-1-3/multipole_charge.inp
Fist/regtest-1-3/multipole_charge2.inp 11 1.0e-14 2.7e-16 1.0e+00 6.596674009793624 6.5966740097936256 0 6.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936266.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936276.5966740097936266.5966740097936266.5966740097936266.596674009793626 6.5966740097936266.596674009793627Fist/regtest-1-3/multipole_charge2.inp
Fist/regtest-1-3/multipole_charge3.inp 11 1.0e-14 6.5e-16 1.0e+00 2.733060249900690 2.73306024990069 0 2.7330602499006902.7330602499006882.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.7330602499006902.733060249900690 2.7330602499006902.733060249900690Fist/regtest-1-3/multipole_charge3.inp
Fist/regtest-1-3/multipole_charge_check.inp 11 1.0e-14 2.8e-15 1.0e+00 -15.287641646632421 -15.287641646632428 0 -15.287641646632418-15.287641646632428-15.287641646632421-15.287641646632419-15.287641646632421-15.287641646632403-15.287641646632418-15.287641646632435-15.287641646632453-15.287641646632471-15.287641646632455-15.287641646632460-15.287641646632466-15.287641646632446-15.287641646632421-15.287641646632421-15.287641646632425-15.287641646632435 -15.287641646632403-15.287641646632435Fist/regtest-1-3/multipole_charge_check.inp
Fist/regtest-1-3/multipole_charge_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075070707584016 -0.075070707584016003 0 -0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016-0.075070707584016 -0.075070707584016-0.075070707584016Fist/regtest-1-3/multipole_charge_dipole.inp
Fist/regtest-1-3/multipole_charge_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.075069611498002 -0.075069611498001995 0 -0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002-0.075069611498002 -0.075069611498002-0.075069611498002Fist/regtest-1-3/multipole_charge_quadrupole.inp
Fist/regtest-1-3/multipole_dipole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.010818588952921 -0.010818588952921 0 -0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921-0.010818588952921 -0.010818588952921-0.010818588952921Fist/regtest-1-3/multipole_dipole.inp
Fist/regtest-1-3/multipole_dipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002019442612467 -0.0020194426124670001 0 -0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467-0.002019442612467 -0.002019442612467-0.002019442612467Fist/regtest-1-3/multipole_dipole_quadrupole.inp
Fist/regtest-1-3/multipole_quadrupole.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.001005395772078 -0.0010053957720779999 0 -0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078-0.001005395772078 -0.001005395772078-0.001005395772078Fist/regtest-1-3/multipole_quadrupole.inp
Fist/regtest-1-3/multipole_zero.inp 11 1.0e-14 8.8e-15 1.0e+00 0.11389003560341 0.11389003560341 0 0.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034100.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034090.1138900356034100.1138900356034100.1138900356034100.113890035603409 0.1138900356034100.113890035603409Fist/regtest-1-3/multipole_zero.inp
Fist/regtest-1-4/argon_atprop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229963864E+00 -0.211229963864 0 -0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00-0.211229963864E+00 -0.211229963864E+00-0.211229963864E+00Fist/regtest-1-4/argon_atprop.inp
Fist/regtest-1-4/deca_ala_avg2.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.04640393141 -1.04640393141 0 -0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01-0.104640393141E+01 -0.104640393141E+01-0.104640393141E+01Fist/regtest-1-4/deca_ala_avg2.inp
Fist/regtest-1-4/deca_ala_noavg.inp 2 1.0e-14 0.0e+00 1.0e+00 -1.0361509045299999 -1.0361509045299999 0 -0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01-0.103615090453E+01 -0.103615090453E+01-0.103615090453E+01Fist/regtest-1-4/deca_ala_noavg.inp
Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp 42 1.0e-02 2.9e-04 3.5e+01 0.0000000140 1.3961e-08 0 0.0000000139630.0000000139610.0000000139630.0000000139650.0000000139650.0000000139630.0000000139630.0000000139610.0000000139590.0000000139590.0000000139610.0000000139610.0000000139570.0000000139570.0000000139630.0000000139630.0000000139630.000000013961 0.0000000139630.000000013961Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp
Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp 42 6.0e-03 2.2e-04 2.7e+01 3.6300000000000001e-08 3.6255999999999997e-08 0 0.0000000362530.0000000362640.0000000362530.0000000362570.0000000362570.0000000362530.0000000362560.0000000362510.0000000362560.0000000362560.0000000362560.0000000362560.0000000362520.0000000362520.0000000362560.0000000362560.0000000362560.000000036251 0.0000000362530.000000036256Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp
Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp 42 4.0e-03 1.9e-04 2.1e+01 5.1399999999999997e-08 5.1375000000000002e-08 0 0.0000000513850.0000000513850.0000000513850.0000000513750.0000000513750.0000000513850.0000000513750.0000000513830.0000000513750.0000000513750.0000000513750.0000000513750.0000000513810.0000000513810.0000000513750.0000000513750.0000000513750.000000051383 0.0000000513850.000000051375Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp
Fist/regtest-1-4/multipole_charge.dbg_st.inp 42 1.0e-03 5.8e-04 1.7e+00 0.000000001737 1.738e-09 0 0.0000000017370.0000000017380.0000000017370.0000000017380.0000000017380.0000000017370.0000000017380.0000000017370.0000000017380.0000000017380.0000000017380.0000000017380.0000000017390.0000000017390.0000000017380.0000000017380.0000000017380.000000001737 0.0000000017370.000000001738Fist/regtest-1-4/multipole_charge.dbg_st.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp 11 9.0e-14 0.0e+00 9.0e+00 0.045112539846754 0.045112539846754 0 0.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.0451125398467540.045112539846754 0.0451125398467540.045112539846754Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp
Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp 11 9.0e-14 2.2e-14 4.1e+00 0.045112873818485999 0.045112873818485999 0 0.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184860.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184870.0451128738184860.0451128738184860.0451128738184860.045112873818486 0.0451128738184860.045112873818487Fist/regtest-1-4/multipole_dip_qu.dbg_f_real.inp
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Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp 42 6.0e-03 4.0e-04 1.5e+01 0.0000000326 3.2578999999999997e-08 0 0.0000000325760.0000000325920.0000000325760.0000000325810.0000000325810.0000000325760.0000000325810.0000000325740.0000000325800.0000000325800.0000000325790.0000000325790.0000000325790.0000000325790.0000000325810.0000000325810.0000000325810.000000032574 0.0000000325760.000000032579Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp
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Fist/regtest-1-4/multipole_dipole.dbg_st.inp 42 1.0e+00 1.9e-04 5.3e+03 0.0000000107 1.0656e-08 0 0.0000000106550.0000000106540.0000000106550.0000000106560.0000000106560.0000000106550.0000000106560.0000000106550.0000000106570.0000000106570.0000000106580.0000000106580.0000000106550.0000000106550.0000000106560.0000000106560.0000000106560.000000010655 0.0000000106550.000000010658Fist/regtest-1-4/multipole_dipole.dbg_st.inp
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Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp 11 1.0e-12 1.7e-13 6.0e+00 -1.0264752856214729 -1.026475285621586 0 -1.026475285621473-1.026475285621586-1.026475285621473-1.026475285621586-1.026475285621586-1.026475285621473-1.026475285621643-1.026475285621473-1.026475285621643-1.026475285621643-1.026475285621586-1.026475285621643-1.026475285621700-1.026475285621757-1.026475285621643-1.026475285621643-1.026475285621643-1.026475285621473 -1.026475285621473-1.026475285621586Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp
Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp 42 7.0e-03 6.9e-05 1.0e+02 5.7900000000000002e-08 5.7907999999999998e-08 0 0.0000000579120.0000000579120.0000000579120.0000000579070.0000000579070.0000000579120.0000000579070.0000000579120.0000000579080.0000000579080.0000000579070.0000000579070.0000000579110.0000000579110.0000000579070.0000000579070.0000000579070.000000057912 0.0000000579120.000000057907Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp
Fist/regtest-1-4/water_atprop_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375664704477E-02 0.0037566470447699999 0 0.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-020.375664704477E-02 0.375664704477E-020.375664704477E-02Fist/regtest-1-4/water_atprop_ewald.inp
Fist/regtest-1-4/water_atprop_pme.inp 2 5.0e-12 0.0e+00 5.0e+02 0.375555760821E-02 0.0037555576082099998 0 0.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-020.375555760821E-02 0.375555760821E-020.375555760821E-02Fist/regtest-1-4/water_atprop_pme.inp
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Fist/regtest-10/ar3_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281894421237E-03 -0.00028189442123700002 0 -0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03-0.281894421237E-03 -0.281894421237E-03-0.281894421237E-03Fist/regtest-10/ar3_angvel_zero_001.inp
Fist/regtest-10/ar3_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.187969911467E-03 -0.00018796991146700001 0 -0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03-0.187969911467E-03 -0.187969911467E-03-0.187969911467E-03Fist/regtest-10/ar3_angvel_zero_002.inp
Fist/regtest-10/c60_meta_lagr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146982914564E+02 -14.6982914564 0 -0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02-0.146982914564E+02 -0.146982914564E+02-0.146982914564E+02Fist/regtest-10/c60_meta_lagr.inp
Fist/regtest-10/c60_pl_pl_angl1_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.148068455776E+02 -14.806845577600001 0 -0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02-0.148068455776E+02 -0.148068455776E+02-0.148068455776E+02Fist/regtest-10/c60_pl_pl_angl1_restr.inp
Fist/regtest-10/c60_pl_pl_angl2_restr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.147676373113E+02 -14.7676373113 0 -0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02-0.147676373113E+02 -0.147676373113E+02-0.147676373113E+02Fist/regtest-10/c60_pl_pl_angl2_restr.inp
Fist/regtest-10/nh3-meta-0.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+000.110355972496E+00Fist/regtest-10/nh3-meta-0.inp
Fist/regtest-10/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.239548069118E-01 0.023954806911799999 0 0.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-010.239548069118E-01 0.239548069118E-010.239548069118E-01Fist/regtest-10/nh3-meta-1.inp
Fist/regtest-10/nh3-meta-2.inp 2 2.0e-10 2.3e-11 8.6e+00 0.0064611945330999999 0.0064611945329500001 0 0.646119453310E-020.646119453295E-020.646119453310E-020.646119453294E-020.646119453294E-020.646119453310E-020.646119453297E-020.646119453298E-020.646119453293E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453294E-020.646119453297E-020.646119453297E-020.646119453300E-02 0.646119453310E-020.646119453294E-02Fist/regtest-10/nh3-meta-2.inp
Fist/regtest-10/nh3-meta-3.inp 2 8.0e-12 3.9e-12 2.1e+00 0.256487807803E-02 0.00256487807803 0 0.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807804E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807803E-020.256487807804E-020.256487807804E-020.256487807803E-02 0.256487807803E-020.256487807803E-02Fist/regtest-10/nh3-meta-3.inp
Fist/regtest-10/nh3-meta-4.inp 2 1.0e-11 6.5e-12 1.5e+00 0.015294452581499999 0.015294452581399999 0 0.152944525815E-010.152944525815E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525815E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525814E-010.152944525815E-01 0.152944525815E-010.152944525814E-01Fist/regtest-10/nh3-meta-4.inp
Fist/regtest-10/water_2_angvel_zero_000.inp 2 1.0e-14 0.0e+00 1.0e+00 0.419276310080E-02 0.0041927631007999998 0 0.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-020.419276310080E-02 0.419276310080E-020.419276310080E-02Fist/regtest-10/water_2_angvel_zero_000.inp
Fist/regtest-10/water_2_angvel_zero_001.inp 2 1.0e-14 0.0e+00 1.0e+00 0.434526284501E-02 0.0043452628450100002 0 0.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-020.434526284501E-02 0.434526284501E-020.434526284501E-02Fist/regtest-10/water_2_angvel_zero_001.inp
Fist/regtest-10/water_2_angvel_zero_002.inp 2 1.0e-14 0.0e+00 1.0e+00 0.654998307196E-03 0.00065499830719600003 0 0.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-030.654998307196E-03 0.654998307196E-030.654998307196E-03Fist/regtest-10/water_2_angvel_zero_002.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609208076083E+00 -0.60920807608299998 0 -0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00-0.609208076083E+00 -0.609208076083E+00-0.609208076083E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp
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Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.509272888286E+00 -0.50927288828600004 0 -0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00-0.509272888286E+00 -0.509272888286E+00-0.509272888286E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.458244617541E+00 -0.45824461754099999 0 -0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00-0.458244617541E+00 -0.458244617541E+00-0.458244617541E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00 -0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448996689945E+00 -0.44899668994500003 0 -0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00-0.448996689945E+00 -0.448996689945E+00-0.448996689945E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp
Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.505086327342E+00 -0.50508632734199999 0 -0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00-0.505086327342E+00 -0.505086327342E+00-0.505086327342E+00Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.492823650978E+00 -0.49282365097800002 0 -0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00-0.492823650978E+00 -0.492823650978E+00-0.492823650978E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.495791635301E+00 -0.49579163530100001 0 -0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00-0.495791635301E+00 -0.495791635301E+00-0.495791635301E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.494111874054E+00 -0.49411187405399998 0 -0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00-0.494111874054E+00 -0.494111874054E+00-0.494111874054E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484511068410E+00 -0.48451106841000002 0 -0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00-0.484511068410E+00 -0.484511068410E+00-0.484511068410E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp
Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.470407397710E+00 -0.47040739771000001 0 -0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00-0.470407397710E+00 -0.470407397710E+00-0.470407397710E+00Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp
Fist/regtest-12/H2O-constr_1_ext.inp 2 1.0e-11 4.6e-12 2.2e+00 -0.215250233163E-04 -2.15250233163e-05 0 -0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233164E-04-0.215250233164E-04-0.215250233164E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04-0.215250233163E-04 -0.215250233163E-04-0.215250233164E-04Fist/regtest-12/H2O-constr_1_ext.inp
Fist/regtest-12/H2O-fixd-rest-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113616767819E-02 0.00113616767819 0 0.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-020.113616767819E-02 0.113616767819E-020.113616767819E-02Fist/regtest-12/H2O-fixd-rest-2.inp
Fist/regtest-12/H2O-fixd-rest.inp 2 1.0e-14 0.0e+00 1.0e+00 0.270339895452E-02 0.00270339895452 0 0.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-020.270339895452E-02 0.270339895452E-020.270339895452E-02Fist/regtest-12/H2O-fixd-rest.inp
Fist/regtest-12/H2O-restraint_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02 0.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1.inp
Fist/regtest-12/H2O-restraint_1_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.302410439733E-02 0.0030241043973300002 0 0.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-020.302410439733E-02 0.302410439733E-020.302410439733E-02Fist/regtest-12/H2O-restraint_1_ext.inp
Fist/regtest-12/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.549027732099E-02 0.0054902773209900002 0 0.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-020.549027732099E-02 0.549027732099E-020.549027732099E-02Fist/regtest-12/H2O-restraint_2.inp
Fist/regtest-12/H2OFe-5_75-3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.468442186412E+01 -4.6844218641199999 0 -0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01-0.468442186412E+01 -0.468442186412E+01-0.468442186412E+01Fist/regtest-12/H2OFe-5_75-3.inp
Fist/regtest-12/H2OFe-5_75-4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01 -0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-4.inp
Fist/regtest-12/H2OFe-5_75-5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.463709905128E+01 -4.6370990512799999 0 -0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01-0.463709905128E+01 -0.463709905128E+01-0.463709905128E+01Fist/regtest-12/H2OFe-5_75-5.inp
Fist/regtest-12/H2OFe-5_75-6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.484120270229E+01 -4.8412027022900004 0 -0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01-0.484120270229E+01 -0.484120270229E+01-0.484120270229E+01Fist/regtest-12/H2OFe-5_75-6.inp
Fist/regtest-12/H2OFe-5_75-7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.506501402353E+01 -5.0650140235299999 0 -0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01-0.506501402353E+01 -0.506501402353E+01-0.506501402353E+01Fist/regtest-12/H2OFe-5_75-7.inp
Fist/regtest-12/Si_tersoff.inp 7 1.0e-14 0.0e+00 1.0e+00 -4.9278652447 -4.9278652447000004 0 -4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447-4.9278652447 -4.9278652447-4.9278652447Fist/regtest-12/Si_tersoff.inp
Fist/regtest-12/argon_opt_cell.inp 7 2.0e-04 2.7e-07 7.3e+02 -0.1961397953 -0.1961397913 0 -0.1961397925-0.1961397757-0.1961397913-0.1961397810-0.1961397834-0.1961398027-0.1961397721-0.1961397779-0.1961397930-0.1961398028-0.1961398357-0.1961398281-0.1961398450-0.1961398147-0.1961397873-0.1961397764-0.1961397811-0.1961397852 -0.1961397942-0.1961397706Fist/regtest-12/argon_opt_cell.inp
Fist/regtest-12/argon_opt_cell_ks.inp 7 8.0e-05 1.6e-05 4.9e+00 -0.19517552769999999 -0.19517555549999999 0 -0.1951723735-0.1951755643-0.1951755527-0.1951755555-0.1951755535-0.1951724746-0.1951755654-0.1951755577-0.1951755608-0.1951755617-0.1951729785-0.1951728503-0.1951755514-0.1951728451-0.1951755576-0.1951755602-0.1951755627-0.1951755514 -0.1951755507-0.1951755625Fist/regtest-12/argon_opt_cell_ks.inp
Fist/regtest-12/argon_opt_cell_md.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1617110873 0.1617110873 0 0.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.16171108730.1617110873 0.16171108730.1617110873Fist/regtest-12/argon_opt_cell_md.inp
Fist/regtest-12/bonded-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.163326996014E-02 0.00163326996014 0 0.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-020.163326996014E-02 0.163326996014E-020.163326996014E-02Fist/regtest-12/bonded-1.inp
Fist/regtest-12/bonded-2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.321706670827E+00 -0.321706670827 0 -0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00-0.321706670827E+00 -0.321706670827E+00-0.321706670827E+00Fist/regtest-12/bonded-2.inp
Fist/regtest-12/bonded-3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.168535489010E-02 0.0016853548901 0 0.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-020.168535489010E-02 0.168535489010E-020.168535489010E-02Fist/regtest-12/bonded-3.inp
Fist/regtest-12/ch4legendre.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000337730329915 0.000337730329915 0 0.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.0003377303299150.000337730329915 0.0003377303299150.000337730329915Fist/regtest-12/ch4legendre.inp
Fist/regtest-12/ethene_colv3.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0044422066059699996 0.0044422066059699996 0 0.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-020.444220660597E-02 0.444220660597E-020.444220660597E-02Fist/regtest-12/ethene_colv3.inp
Fist/regtest-12/interface.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.582242994901E+00 -0.58224299490099996 0 -0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00-0.582242994901E+00 -0.582242994901E+00-0.582242994901E+00Fist/regtest-12/interface.inp
Fist/regtest-12/mfi.inp 2 1.0e-14 0.0e+00 1.0e+00 0.433855168086E+00 0.433855168086 0 0.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+000.433855168086E+00 0.433855168086E+000.433855168086E+00Fist/regtest-12/mfi.inp
Fist/regtest-12/mfi_geo.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1229559807 0.12295598069999999 0 0.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.12295598070.1229559807 0.12295598070.1229559807Fist/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 0.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.01197850720.0119785072 0.01197850720.0119785072Fist/regtest-12/mfi_geo2.inp
Fist/regtest-12/mfi_geo3.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0000039863 3.9863000000000003e-06 0 0.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.00000398630.0000039863 0.00000398630.0000039863Fist/regtest-12/mfi_geo3.inp
Fist/regtest-12/nh3_4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448911308961E+00 -0.44891130896100001 0 -0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00-0.448911308961E+00 -0.448911308961E+00-0.448911308961E+00Fist/regtest-12/nh3_4x6_ext.inp
Fist/regtest-12/nh3_4x6_fixd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614486476805E+00 -0.61448647680500001 0 -0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00-0.614486476805E+00 -0.614486476805E+00-0.614486476805E+00Fist/regtest-12/nh3_4x6_fixd.inp
Fist/regtest-12/nh3_fixd_x.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.551955955308E+00 -0.55195595530800001 0 -0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00-0.551955955308E+00 -0.551955955308E+00-0.551955955308E+00Fist/regtest-12/nh3_fixd_x.inp
Fist/regtest-12/nh3_fixd_xy.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558215902527E+00 -0.55821590252700004 0 -0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00-0.558215902527E+00 -0.558215902527E+00-0.558215902527E+00Fist/regtest-12/nh3_fixd_xy.inp
Fist/regtest-12/nh3_fixd_y.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.546765909699E+00 -0.54676590969899996 0 -0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00-0.546765909699E+00 -0.546765909699E+00-0.546765909699E+00Fist/regtest-12/nh3_fixd_y.inp
Fist/regtest-12/nh3_fixd_z.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.558873806830E+00 -0.55887380682999999 0 -0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00-0.558873806830E+00 -0.558873806830E+00-0.558873806830E+00Fist/regtest-12/nh3_fixd_z.inp
Fist/regtest-12/nh3_r4x6_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.448319509376E+00 -0.44831950937600001 0 -0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00-0.448319509376E+00 -0.448319509376E+00-0.448319509376E+00Fist/regtest-12/nh3_r4x6_ext.inp
Fist/regtest-12/nptf_ortho.inp 2 4.0e-09 4.0e-09 1.0e+00 -1.68009364663 -1.6800936466 1 -0.168009364820E+01-0.168009365334E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364820E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364660E+01-0.168009364820E+01 -0.168009364820E+01-0.168009364660E+01Fist/regtest-12/nptf_ortho.inp
Fist/regtest-12/nptf_ortho_screen.inp 2 8.0e-09 4.4e-09 1.8e+00 -1.68087079556 -1.6808707952299999 0 -0.168087079778E+01-0.168087080261E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079778E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079523E+01-0.168087079778E+01 -0.168087079778E+01-0.168087079523E+01Fist/regtest-12/nptf_ortho_screen.inp
Fist/regtest-12/test_pair.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.138093943980071 -0.13809394398007099 0 -0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071-0.138093943980071 -0.138093943980071-0.138093943980071Fist/regtest-12/test_pair.inp
Fist/regtest-12/test_ub1.inp 11 1.0e-14 0.0e+00 1.0e+00 3.217393655177664 3.2173936551776641 0 3.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.2173936551776643.217393655177664 3.2173936551776643.217393655177664Fist/regtest-12/test_ub1.inp
Fist/regtest-12/test_ub2.inp 11 1.0e-14 0.0e+00 1.0e+00 2.580760859555949 2.5807608595559488 0 2.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.5807608595559492.580760859555949 2.5807608595559492.580760859555949Fist/regtest-12/test_ub2.inp
Fist/regtest-12/water32_hbonds_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.153983716098E-01 -0.0153983716098 0 -0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01-0.153983716098E-01 -0.153983716098E-01-0.153983716098E-01Fist/regtest-12/water32_hbonds_3.inp
Fist/regtest-12/water32_hbonds_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.306067373566E-01 -0.030606737356600001 0 -0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01-0.306067373566E-01 -0.306067373566E-01-0.306067373566E-01Fist/regtest-12/water32_hbonds_4.inp
Fist/regtest-12/water_3_dist_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146090953012E-03 -0.000146090953012 0 -0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03-0.146090953012E-03 -0.146090953012E-03-0.146090953012E-03Fist/regtest-12/water_3_dist_2.inp
Fist/regtest-12/water_3_dist_2_restr.inp 2 3.0e-12 1.4e-12 2.1e+00 0.705966204146E-03 0.00070596620414499999 0 0.705966204146E-030.705966204146E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204146E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204145E-030.705966204146E-03 0.705966204146E-030.705966204145E-03Fist/regtest-12/water_3_dist_2_restr.inp
Fist/regtest-12/water_3_dist_3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.125671951245E-02 0.0012567195124500001 0 0.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-020.125671951245E-02 0.125671951245E-020.125671951245E-02Fist/regtest-12/water_3_dist_3.inp
Fist/regtest-12/water_3_dist_inter.inp 2 6.0e-12 0.0e+00 6.0e+02 0.313590831335E-02 0.0031359083133500002 0 0.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-020.313590831335E-02 0.313590831335E-020.313590831335E-02Fist/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 -0.00015041643107799999 0 -0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03-0.150416431078E-03 -0.150416431078E-03-0.150416431078E-03Fist/regtest-12/water_3_dist_inter2.inp
Fist/regtest-12/water_3_dist_mix.inp 2 1.0e-14 0.0e+00 1.0e+00 0.237036295788E-02 0.0023703629578800001 0 0.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-020.237036295788E-02 0.237036295788E-020.237036295788E-02Fist/regtest-12/water_3_dist_mix.inp
Fist/regtest-12/water_3_dist_startC.inp 2 7.0e-12 6.9e-12 1.0e+00 -0.145189973904E-03 -0.00014518997390299999 0 -0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03-0.145189973903E-03-0.145189973903E-03-0.145189973904E-03 -0.145189973904E-03-0.145189973903E-03Fist/regtest-12/water_3_dist_startC.inp
Fist/regtest-12/water_3_g3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.385661810330E-02 0.0038566181033000001 0 0.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-020.385661810330E-02 0.385661810330E-020.385661810330E-02Fist/regtest-12/water_3_g3x3_ext.inp
Fist/regtest-12/water_3_g3x3_fxd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.151680542408E-03 -0.00015168054240800001 0 -0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03-0.151680542408E-03 -0.151680542408E-03-0.151680542408E-03Fist/regtest-12/water_3_g3x3_fxd.inp
Fist/regtest-12/water_3_rg3x3_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.113447756830E-02 0.0011344775683 0 0.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-020.113447756830E-02 0.113447756830E-020.113447756830E-02Fist/regtest-12/water_3_rg3x3_ext.inp
Fist/regtest-12/water_massive.inp 2 2.0e-09 1.1e-09 1.8e+00 -6.4367113013499999 -6.43671130284 0 -0.643671130135E+01-0.643671130988E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130135E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130284E+01-0.643671130135E+01 -0.643671130135E+01-0.643671130284E+01Fist/regtest-12/water_massive.inp
Fist/regtest-13/H2O2_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.344430914415782 1.344430914415782 0 1.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.3444309144157821.344430914415782 1.3444309144157821.344430914415782Fist/regtest-13/H2O2_auto_excl.inp
Fist/regtest-13/H2O2_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 1.351188670996930 1.3511886709969301 0 1.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.3511886709969301.351188670996930 1.3511886709969301.351188670996930Fist/regtest-13/H2O2_topo_excl.inp
Fist/regtest-13/Pt_1H2O_eam_tersoff.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.323317211983553 -0.32331721198355301 0 -0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553-0.323317211983553 -0.323317211983553-0.323317211983553Fist/regtest-13/Pt_1H2O_eam_tersoff.inp
Fist/regtest-13/SF6_auto_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.036554090374405 0.036554090374404997 0 0.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.0365540903744050.036554090374405 0.0365540903744050.036554090374405Fist/regtest-13/SF6_auto_excl.inp
Fist/regtest-13/SF6_topo_excl.inp 11 1.0e-14 0.0e+00 1.0e+00 0.050504879801888 0.050504879801888003 0 0.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.0505048798018880.050504879801888 0.0505048798018880.050504879801888Fist/regtest-13/SF6_topo_excl.inp
Fist/regtest-13/check_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.005020140884419Fist/regtest-13/check_ex_14.inp
Fist/regtest-13/pc-222.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.176219641248E+02 -17.621964124800002 0 -0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02-0.176219641248E+02 -0.176219641248E+02-0.176219641248E+02Fist/regtest-13/pc-222.inp
Fist/regtest-13/si_muc_cell_opt.inp 7 1.0e-14 0.0e+00 1.0e+00 -2.7222286209 -2.7222286209000002 0 -2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209-2.7222286209 -2.7222286209-2.7222286209Fist/regtest-13/si_muc_cell_opt.inp
Fist/regtest-13/test_ex_14.inp 11 1.0e-14 0.0e+00 1.0e+00 0.005020140884419 0.005020140884419 0 0.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.0050201408844190.005020140884419 0.0050201408844190.005020140884419Fist/regtest-13/test_ex_14.inp
Fist/regtest-14/11_exvdw_11_exei.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743 -3.230293212724743-3.230293212724743Fist/regtest-14/11_exvdw_11_exei.inp
Fist/regtest-14/11_exvdw_12_exei.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929873 1.7501986499298731.750198649929874Fist/regtest-14/11_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei.inp 11 1.0e-14 6.8e-16 1.0e+00 1.313453412771051 1.313453412771052 0 1.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710511.3134534127710521.3134534127710511.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.3134534127710521.313453412771051 1.3134534127710511.313453412771052Fist/regtest-14/12_exvdw_12_exei.inp
Fist/regtest-14/12_exvdw_12_exei_list_1.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563 -3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1.inp
Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.667038449883563 -3.6670384498835631 0 -3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563-3.667038449883563 -3.667038449883563-3.667038449883563Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp
Fist/regtest-14/12_exvdw_12_exei_list_2.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929873 1.7501986499298731.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2.inp
Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp 11 1.0e-14 6.3e-16 1.0e+00 1.750198649929873 1.7501986499298741 0 1.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298731.7501986499298741.7501986499298731.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.7501986499298741.750198649929873 1.7501986499298731.750198649929874Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp
Fist/regtest-14/12_exvdw_12_exei_list_empty.inp 11 1.0e-14 0.0e+00 1.0e+00 -3.230293212724743 -3.2302932127247428 0 -3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743-3.230293212724743 -3.230293212724743-3.230293212724743Fist/regtest-14/12_exvdw_12_exei_list_empty.inp
Fist/regtest-14/H2O-1-fues.inp 11 1.0e-14 0.0e+00 1.0e+00 0.015367750775911 0.015367750775911 0 0.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.0153677507759110.015367750775911 0.0153677507759110.015367750775911Fist/regtest-14/H2O-1-fues.inp
Fist/regtest-14/argon-csvr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170032262039E+00 -0.17003226203899999 0 -0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00-0.170032262039E+00 -0.170032262039E+00-0.170032262039E+00Fist/regtest-14/argon-csvr.inp
Fist/regtest-14/argon-gle.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.178882251343E+00 -0.17888225134300001 0 -0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00-0.178882251343E+00 -0.178882251343E+00-0.178882251343E+00Fist/regtest-14/argon-gle.inp
Fist/regtest-14/argon-gle_r.inp 2 2.0e-11 1.2e-11 1.7e+00 -0.170320310331E+00 -0.17032031033299999 0 -0.170320310331E+00-0.170320310333E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310332E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00-0.170320310331E+00-0.170320310331E+00-0.170320310333E+00-0.170320310333E+00-0.170320310333E+00-0.170320310332E+00 -0.170320310331E+00-0.170320310333E+00Fist/regtest-14/argon-gle_r.inp
Fist/regtest-14/argon-nose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.169562375558E+00 -0.16956237555799999 0 -0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00-0.169562375558E+00 -0.169562375558E+00-0.169562375558E+00Fist/regtest-14/argon-nose.inp
Fist/regtest-14/argon-nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.174623742212E+00 -0.174623742212 0 -0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00-0.174623742212E+00 -0.174623742212E+00-0.174623742212E+00Fist/regtest-14/argon-nve.inp
Fist/regtest-14/ignore.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911636536623E-06 -9.11636536623e-07 0 -0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06-0.911636536623E-06 -0.911636536623E-06-0.911636536623E-06Fist/regtest-14/ignore.inp
Fist/regtest-14/imp_test_11.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.804574647188983Fist/regtest-14/imp_test_11.inp
Fist/regtest-14/imp_test_12.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.804574647188983Fist/regtest-14/imp_test_12.inp
Fist/regtest-14/imp_test_21.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.804574647188983Fist/regtest-14/imp_test_21.inp
Fist/regtest-14/imp_test_22.inp 11 1.0e-14 0.0e+00 1.0e+00 0.804574647188983 0.80457464718898297 0 0.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.8045746471889830.804574647188983 0.8045746471889830.804574647188983Fist/regtest-14/imp_test_22.inp
Fist/regtest-14/lamol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.808816509404E+00 0.80881650940399996 0 0.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+000.808816509404E+00 0.808816509404E+000.808816509404E+00Fist/regtest-14/lamol.inp
Fist/regtest-14/opbend_test.inp 11 1.0e-14 0.0e+00 1.0e+00 3.691532536434223 3.6915325364342229 0 3.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.6915325364342233.691532536434223 3.6915325364342233.691532536434223Fist/regtest-14/opbend_test.inp
Fist/regtest-14/water_mm3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003534941656640 0.00353494165664 0 0.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.0035349416566400.003534941656640 0.0035349416566400.003534941656640Fist/regtest-14/water_mm3.inp
Fist/regtest-15/fixed_points.inp 11 1.0e-14 1.0e-15 1.0e+00 17.200199874623529 17.200199874623529 0 17.20019987462352917.20019987462352917.20019987462352917.20019987462352917.20019987462352517.20019987462352917.20019987462352917.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462351117.20019987462352917.20019987462352917.20019987462352917.200199874623511 17.20019987462352917.200199874623515Fist/regtest-15/fixed_points.inp
Fist/regtest-15/metadyn1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465672945738E-02 -0.0046567294573800003 0 -0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02-0.465672945738E-02 -0.465672945738E-02-0.465672945738E-02Fist/regtest-15/metadyn1.inp
Fist/regtest-15/metadyn2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.146726946152E-02 -0.0014672694615199999 0 -0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02-0.146726946152E-02 -0.146726946152E-02-0.146726946152E-02Fist/regtest-15/metadyn2.inp
Fist/regtest-15/metadyn3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.465541396806E-02 -0.00465541396806 0 -0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02-0.465541396806E-02 -0.465541396806E-02-0.465541396806E-02Fist/regtest-15/metadyn3.inp
Fist/regtest-15/metadyn4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.466434098306E-02 -0.00466434098306 0 -0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02-0.466434098306E-02 -0.466434098306E-02-0.466434098306E-02Fist/regtest-15/metadyn4.inp
Fist/regtest-15/metadyn5.inp 2 1.0e-14 0.0e+00 1.0e+00 0.260815657919E-02 0.0026081565791900001 0 0.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-020.260815657919E-02 0.260815657919E-020.260815657919E-02Fist/regtest-15/metadyn5.inp
Fist/regtest-15/metadyn6.inp 2 1.0e-11 5.2e-12 1.9e+00 -0.000190599068492 -0.000190599068492 0 -0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068492E-03-0.190599068491E-03 -0.190599068492E-03-0.190599068492E-03Fist/regtest-15/metadyn6.inp
Fist/regtest-15/metadyn7.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.339349055640E-03 -0.00033934905564000001 0 -0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03-0.339349055640E-03 -0.339349055640E-03-0.339349055640E-03Fist/regtest-15/metadyn7.inp
Fist/regtest-15/metadyn8.inp 2 1.0e-14 0.0e+00 1.0e+00 0.980940093151E-02 0.0098094009315100004 0 0.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-020.980940093151E-02 0.980940093151E-020.980940093151E-02Fist/regtest-15/metadyn8.inp
Fist/regtest-15/mtd_test0.inp 2 2.0e-10 7.0e-11 2.8e+00 -0.0075284445289499997 -0.0075284445288999998 0 -0.752844452909E-02-0.752844452837E-02-0.752844452919E-02-0.752844452858E-02-0.752844452885E-02-0.752844452884E-02-0.752844452890E-02-0.752844452860E-02-0.752844452890E-02-0.752844452875E-02-0.752844452909E-02-0.752844452890E-02-0.752844452888E-02-0.752844452900E-02-0.752844452910E-02-0.752844452926E-02-0.752844452925E-02-0.752844452933E-02 -0.752844452883E-02-0.752844452871E-02Fist/regtest-15/mtd_test0.inp
Fist/regtest-15/mtd_test0_cuthill.inp 2 8.0e-10 3.4e-10 2.3e+00 -0.0087614863493099999 -0.0087614863496899998 0 -0.876148634969E-02-0.876148635271E-02-0.876148634748E-02-0.876148635105E-02-0.876148635022E-02-0.876148634947E-02-0.876148635007E-02-0.876148634803E-02-0.876148635091E-02-0.876148635163E-02-0.876148634832E-02-0.876148634814E-02-0.876148634945E-02-0.876148634886E-02-0.876148634951E-02-0.876148635020E-02-0.876148635098E-02-0.876148634759E-02 -0.876148634830E-02-0.876148634999E-02Fist/regtest-15/mtd_test0_cuthill.inp
Fist/regtest-15/mtd_test0_cuthillslow.inp 2 1.0e-11 3.1e-12 3.3e+00 -0.0098079474489199993 -0.0098079474489199993 0 -0.980794744893E-02-0.980794744890E-02-0.980794744895E-02-0.980794744889E-02-0.980794744893E-02-0.980794744892E-02-0.980794744891E-02-0.980794744893E-02-0.980794744894E-02-0.980794744892E-02-0.980794744892E-02-0.980794744891E-02-0.980794744891E-02-0.980794744894E-02-0.980794744894E-02-0.980794744894E-02-0.980794744892E-02-0.980794744894E-02 -0.980794744895E-02-0.980794744890E-02Fist/regtest-15/mtd_test0_cuthillslow.inp
Fist/regtest-15/mtd_test0_hill.inp 2 1.0e-11 2.4e-12 4.1e+00 -0.827793953456E-02 -0.0082779395345600002 0 -0.827793953456E-02-0.827793953457E-02-0.827793953454E-02-0.827793953456E-02-0.827793953456E-02-0.827793953458E-02-0.827793953455E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953457E-02-0.827793953456E-02-0.827793953457E-02-0.827793953455E-02-0.827793953456E-02-0.827793953456E-02-0.827793953455E-02-0.827793953455E-02 -0.827793953457E-02-0.827793953457E-02Fist/regtest-15/mtd_test0_hill.inp
Fist/regtest-15/mtd_test0_hillslow.inp 2 1.0e-11 4.1e-12 2.4e+00 -0.0097527193334199999 -0.0097527193334199999 0 -0.975271933343E-02-0.975271933344E-02-0.975271933342E-02-0.975271933342E-02-0.975271933343E-02-0.975271933340E-02-0.975271933340E-02-0.975271933338E-02-0.975271933343E-02-0.975271933343E-02-0.975271933343E-02-0.975271933343E-02-0.975271933343E-02-0.975271933340E-02-0.975271933342E-02-0.975271933342E-02-0.975271933342E-02-0.975271933340E-02 -0.975271933342E-02-0.975271933343E-02Fist/regtest-15/mtd_test0_hillslow.inp
Fist/regtest-2/H2O-32_NPT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00 -0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT.inp
Fist/regtest-2/H2O-32_NPT_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.597314905695E+00 -0.59731490569500001 0 -0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00-0.597314905695E+00 -0.597314905695E+00-0.597314905695E+00Fist/regtest-2/H2O-32_NPT_res_1.inp
Fist/regtest-2/H2O-32_NPT_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.588376552563E+00 -0.58837655256300003 0 -0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00-0.588376552563E+00 -0.588376552563E+00-0.588376552563E+00Fist/regtest-2/H2O-32_NPT_res_2.inp
Fist/regtest-2/H2O-32_NPT_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.601709162862E+00 -0.60170916286200005 0 -0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00-0.601709162862E+00 -0.601709162862E+00-0.601709162862E+00Fist/regtest-2/H2O-32_NPT_res_3.inp
Fist/regtest-2/H2O-32_NPT_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.617383381810E+00 -0.61738338180999996 0 -0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00-0.617383381810E+00 -0.617383381810E+00-0.617383381810E+00Fist/regtest-2/H2O-32_NPT_res_4.inp
Fist/regtest-2/H2O-32_NPT_res_5.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.614523994245E+00 -0.61452399424500004 0 -0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00-0.614523994245E+00 -0.614523994245E+00-0.614523994245E+00Fist/regtest-2/H2O-32_NPT_res_5.inp
Fist/regtest-2/H2O-32_PME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00 -0.611544181350E+00-0.611544181350E+00Fist/regtest-2/H2O-32_PME.inp
Fist/regtest-2/H2O-32_SPME.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611545021294E+00 -0.61154502129400001 0 -0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00-0.611545021294E+00 -0.611545021294E+00-0.611545021294E+00Fist/regtest-2/H2O-32_SPME.inp
Fist/regtest-2/H2O-32_SPME_avg2.inp 32 1.0e-14 0.0e+00 1.0e+00 -0.605273198468E+00 -0.60527319846799998 0 -0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00-0.605273198468E+00 -0.605273198468E+00-0.605273198468E+00Fist/regtest-2/H2O-32_SPME_avg2.inp
Fist/regtest-2/H2O-32_SPME_fixed.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.624623885392E+00 -0.62462388539199998 0 -0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00-0.624623885392E+00 -0.624623885392E+00-0.624623885392E+00Fist/regtest-2/H2O-32_SPME_fixed.inp
Fist/regtest-2/H2O-32_SPME_fixed_clv.inp 2 5.0e-12 1.2e-12 4.0e+00 -8.0220274432699995E-05 -8.0220274432600005e-05 0 -0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04-0.802202744326E-04-0.802202744326E-04-0.802202744327E-04-0.802202744327E-04-0.802202744326E-04 -0.802202744326E-04-0.802202744326E-04Fist/regtest-2/H2O-32_SPME_fixed_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.452324222648E-02 -0.0045232422264799999 0 -0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02-0.452324222648E-02 -0.452324222648E-02-0.452324222648E-02Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp
Fist/regtest-2/H2O-32_SPME_fixed_mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.629346529701E+00 -0.62934652970100002 0 -0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00-0.629346529701E+00 -0.629346529701E+00-0.629346529701E+00Fist/regtest-2/H2O-32_SPME_fixed_mol.inp
Fist/regtest-2/H2O-32_SPME_res_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.600749554011E+00 -0.60074955401100005 0 -0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00-0.600749554011E+00 -0.600749554011E+00-0.600749554011E+00Fist/regtest-2/H2O-32_SPME_res_1.inp
Fist/regtest-2/H2O-32_SPME_res_2.inp 2 3.0e-12 1.7e-12 1.8e+00 -0.58993480332299997 -0.58993480332299997 0 -0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803324E+00-0.589934803323E+00-0.589934803323E+00-0.589934803323E+00-0.589934803324E+00 -0.589934803323E+00-0.589934803324E+00Fist/regtest-2/H2O-32_SPME_res_2.inp
Fist/regtest-2/H2O-32_SPME_res_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.595881653299E+00 -0.595881653299 0 -0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00-0.595881653299E+00 -0.595881653299E+00-0.595881653299E+00Fist/regtest-2/H2O-32_SPME_res_3.inp
Fist/regtest-2/H2O-32_SPME_res_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.608953026888E+00 -0.60895302688800002 0 -0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00-0.608953026888E+00 -0.608953026888E+00-0.608953026888E+00Fist/regtest-2/H2O-32_SPME_res_4.inp
Fist/regtest-2/H2O-32_ewald.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611543935804E+00 -0.61154393580400002 0 -0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00-0.611543935804E+00 -0.611543935804E+00-0.611543935804E+00Fist/regtest-2/H2O-32_ewald.inp
Fist/regtest-2/H2O-ST_debug.inp 42 4.0e-03 2.6e-03 1.5e+00 1.9802000000000001e-06 1.9781959999999999e-06 0 0.0000019783610.0000019781130.0000019780300.0000019780300.0000019780300.0000019781130.0000019781960.0000019818390.0000019830800.0000019821700.0000019830800.0000019833290.0000019828320.0000019834110.0000019780300.0000019781960.0000019779470.000001981839 0.0000019781130.000001982418Fist/regtest-2/H2O-ST_debug.inp
Fist/regtest-2/H2O_cs_intra_debug.inp 82 1.0e-14 0.0e+00 1.0e+00 0.00000157 1.57e-06 0 0.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.000001570.00000157 0.000001570.00000157Fist/regtest-2/H2O_cs_intra_debug.inp
Fist/regtest-2/H2O_cs_intra_geo_opt.inp 11 1.0e-14 1.1e-15 1.0e+00 -0.917699614533378 -0.91769961453337801 0 -0.917699614533378-0.917699614533377-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378-0.917699614533378 -0.917699614533378-0.917699614533378Fist/regtest-2/H2O_cs_intra_geo_opt.inp
Fist/regtest-2/nacl_wat.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.911029622425E+01 -9.1102962242499999 0 -0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01-0.911029622425E+01 -0.911029622425E+01-0.911029622425E+01Fist/regtest-2/nacl_wat.inp
Fist/regtest-2/sod.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02 0.119421504330E+020.119421504330E+02Fist/regtest-2/sod.inp
Fist/regtest-2/sod2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.119421504330E+02 11.942150433 0 0.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+020.119421504330E+02 0.119421504330E+020.119421504330E+02Fist/regtest-2/sod2.inp
Fist/regtest-2/water_IPBV.inp 2 1.0e-09 9.3e-10 1.1e+00 -7.7442661855899999 -7.74426618721 0 -0.774426618559E+01-0.774426618003E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618559E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618721E+01-0.774426618559E+01 -0.774426618559E+01-0.774426618721E+01Fist/regtest-2/water_IPBV.inp
Fist/regtest-2/water_IPBV_flex.inp 2 9.0e-10 3.6e-10 2.5e+00 -6.42809999235 -6.4280999946400001 0 -0.642809999235E+01-0.642809999475E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999235E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999464E+01-0.642809999235E+01 -0.642809999235E+01-0.642809999464E+01Fist/regtest-2/water_IPBV_flex.inp
Fist/regtest-3/2d_pot.inp 25 5.0e-03 4.9e-06 1.0e+03 -0.3582893449 -0.3565450054 0 -0.3565466437-0.3565467611-0.3565466437-0.3565450054-0.3565450054-0.3565466437-0.3565450054-0.3565466437-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565450054-0.3565466437 -0.3565466437-0.3565450054Fist/regtest-3/2d_pot.inp
Fist/regtest-3/NaCl-H2O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.848001875280E+01 -8.4800187527999995 0 -0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01-0.848001875280E+01 -0.848001875280E+01-0.848001875280E+01Fist/regtest-3/NaCl-H2O.inp
Fist/regtest-3/NaCl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.754271873807E+02 -75.427187380700005 0 -0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02-0.754271873807E+02 -0.754271873807E+02-0.754271873807E+02Fist/regtest-3/NaCl.inp
Fist/regtest-3/ace_ala_nme-ambconn.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1185300850 -0.11853008499999999 0 -0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850-0.1185300850 -0.1185300850-0.1185300850Fist/regtest-3/ace_ala_nme-ambconn.inp
Fist/regtest-3/ace_ala_nme-amber.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.1090707150 -0.109070715 0 -0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150-0.1090707150 -0.1090707150-0.1090707150Fist/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 -0.1185300854-0.1185300854Fist/regtest-3/ace_ala_nme.inp
Fist/regtest-3/agpt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.292077327941E+01 -2.9207732794100001 0 -0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01-0.292077327941E+01 -0.292077327941E+01-0.292077327941E+01Fist/regtest-3/agpt.inp
Fist/regtest-3/al2o3-res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281518554272E+03 -281.51855427200002 0 -0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03-0.281518554272E+03 -0.281518554272E+03-0.281518554272E+03Fist/regtest-3/al2o3-res.inp
Fist/regtest-3/al2o3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.281494799779E+03 -281.494799779 0 -0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03-0.281494799779E+03 -0.281494799779E+03-0.281494799779E+03Fist/regtest-3/al2o3.inp
Fist/regtest-3/argon.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0001787063 -0.00017870629999999999 0 -0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063-0.0001787063 -0.0001787063-0.0001787063Fist/regtest-3/argon.inp
Fist/regtest-3/cu_eam_0.inp 11 1.0e-14 0.0e+00 1.0e+00 0.165412608009751 0.16541260800975099 0 0.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.1654126080097510.165412608009751 0.1654126080097510.165412608009751Fist/regtest-3/cu_eam_0.inp
Fist/regtest-3/cu_eam_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409714991820E+01 -4.0971499182000004 0 -0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01-0.409714991820E+01 -0.409714991820E+01-0.409714991820E+01Fist/regtest-3/cu_eam_1.inp
Fist/regtest-3/cu_eam_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.409677836585E+01 -4.0967783658499997 0 -0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01-0.409677836585E+01 -0.409677836585E+01-0.409677836585E+01Fist/regtest-3/cu_eam_2.inp
Fist/regtest-3/cu_eam_3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.089118611086518 -0.089118611086518001 0 -0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518-0.089118611086518 -0.089118611086518-0.089118611086518Fist/regtest-3/cu_eam_3.inp
Fist/regtest-3/fli_nopol_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 2.935980450547099 2.935980450547099 0 2.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.9359804505470992.935980450547099 2.9359804505470992.935980450547099Fist/regtest-3/fli_nopol_small1.inp
Fist/regtest-3/fli_nopol_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 0.008731955712438 0.0087319557124380005 0 0.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.0087319557124380.008731955712438 0.0087319557124380.008731955712438Fist/regtest-3/fli_nopol_small2.inp
Fist/regtest-3/fli_nopol_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000003641354401 3.6413544010000001e-06 0 0.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.0000036413544010.000003641354401 0.0000036413544010.000003641354401Fist/regtest-3/fli_nopol_small3.inp
Fist/regtest-3/flibe_nopol.inp 2 1.0e-14 0.0e+00 1.0e+00 0.112600280917E-01 0.0112600280917 0 0.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-010.112600280917E-01 0.112600280917E-010.112600280917E-01Fist/regtest-3/flibe_nopol.inp
Fist/regtest-3/nh3_4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609069034682E+00 -0.60906903468200002 0 -0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00-0.609069034682E+00 -0.609069034682E+00-0.609069034682E+00Fist/regtest-3/nh3_4x6.inp
Fist/regtest-3/nh3_4x6_npt.inp 2 3.0e-12 0.0e+00 3.0e+02 -0.612567635316 -0.612567635316 0 -0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00-0.612567635316E+00 -0.612567635316E+00-0.612567635316E+00Fist/regtest-3/nh3_4x6_npt.inp
Fist/regtest-3/nh3_dist.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609068776607E+00 -0.60906877660699998 0 -0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00-0.609068776607E+00 -0.609068776607E+00-0.609068776607E+00Fist/regtest-3/nh3_dist.inp
Fist/regtest-3/nh3_dist_npt.inp 2 3.0e-12 1.6e-12 1.8e+00 -0.61256754941299996 -0.61256754941299996 0 -0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549412E+00-0.612567549413E+00-0.612567549413E+00-0.612567549413E+00-0.612567549412E+00 -0.612567549413E+00-0.612567549412E+00Fist/regtest-3/nh3_dist_npt.inp
Fist/regtest-3/silicon_cluster.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.0002460043 -14.000246004299999 0 -14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043-14.0002460043 -14.0002460043-14.0002460043Fist/regtest-3/silicon_cluster.inp
Fist/regtest-3/silicon_cluster_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.141634971034E+02 -14.163497103399999 0 -0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02-0.141634971034E+02 -0.141634971034E+02-0.141634971034E+02Fist/regtest-3/silicon_cluster_2.inp
Fist/regtest-3/silicon_cluster_3.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5034022524 -14.503402252400001 0 -14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524-14.5034022524 -14.5034022524-14.5034022524Fist/regtest-3/silicon_cluster_3.inp
Fist/regtest-3/silicon_cluster_4.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5520435455 -14.5520435455 0 -14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455-14.5520435455 -14.5520435455-14.5520435455Fist/regtest-3/silicon_cluster_4.inp
Fist/regtest-3/silicon_cluster_5.inp 7 1.0e-14 0.0e+00 1.0e+00 -14.5662767168 -14.566276716799999 0 -14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168-14.5662767168 -14.5662767168-14.5662767168Fist/regtest-3/silicon_cluster_5.inp
Fist/regtest-3/silicon_cluster_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145636857875E+02 -14.563685787500001 0 -0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02-0.145636857875E+02 -0.145636857875E+02-0.145636857875E+02Fist/regtest-3/silicon_cluster_6.inp
Fist/regtest-3/water_2_TS.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0007023080 -0.00070230800000000001 0 -0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080-0.0007023080 -0.0007023080-0.0007023080Fist/regtest-3/water_2_TS.inp
Fist/regtest-3/water_2_TS_CG.inp 25 1.0e-14 0.0e+00 1.0e+00 -0.0034700359 -0.0034700359000000001 0 -0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359-0.0034700359 -0.0034700359-0.0034700359Fist/regtest-3/water_2_TS_CG.inp
Fist/regtest-4/H2O-1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-1.inp
Fist/regtest-4/H2O-2-mul0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-mul0.inp
Fist/regtest-4/H2O-2-multi-pw.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi-pw.inp
Fist/regtest-4/H2O-2-multi.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-multi.inp
Fist/regtest-4/H2O-2-ovwr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712777E-03 -0.00017075471277700001 0 -0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03-0.170754712777E-03 -0.170754712777E-03-0.170754712777E-03Fist/regtest-4/H2O-2-ovwr.inp
Fist/regtest-4/H2O-32_SPME_fp.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.573500908078E+00 -0.57350090807800003 0 -0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00-0.573500908078E+00 -0.573500908078E+00-0.573500908078E+00Fist/regtest-4/H2O-32_SPME_fp.inp
Fist/regtest-4/H2O-meta-combine.inp 2 3.0e-02 1.2e-02 2.5e+00 0.00104137484729 0.0010311781176199999 0 0.104312613924E-020.104263045988E-020.104312613924E-020.103117811762E-020.103117811762E-020.104312613924E-020.103117811762E-020.104312613924E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.103117811762E-020.104348759338E-02 0.104312613924E-020.103330417345E-02Fist/regtest-4/H2O-meta-combine.inp
Fist/regtest-4/H2O-restraint.inp 2 1.0e-14 0.0e+00 1.0e+00 0.160734238008E-02 0.0016073423800799999 0 0.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-020.160734238008E-02 0.160734238008E-020.160734238008E-02Fist/regtest-4/H2O-restraint.inp
Fist/regtest-4/H2O-restraint_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.200251478411E-03 0.000200251478411 0 0.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-030.200251478411E-03 0.200251478411E-030.200251478411E-03Fist/regtest-4/H2O-restraint_2.inp
Fist/regtest-4/H2O-restraint_2r.inp 2 9.0e-12 4.3e-12 2.1e+00 0.232271778520E-03 0.00023227177852 0 0.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778519E-030.232271778519E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-030.232271778520E-03 0.232271778520E-030.232271778519E-03Fist/regtest-4/H2O-restraint_2r.inp
Fist/regtest-4/H2O-restraint_3x3.inp 2 3.0e-12 1.3e-12 2.3e+00 0.769155421056E-03 0.00076915542105499999 0 0.769155421056E-030.769155421056E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421056E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421055E-030.769155421056E-03 0.769155421056E-030.769155421055E-03Fist/regtest-4/H2O-restraint_3x3.inp
Fist/regtest-4/acn.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.188181595734E+00 -0.18818159573400001 0 -0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00-0.188181595734E+00 -0.188181595734E+00-0.188181595734E+00Fist/regtest-4/acn.inp
Fist/regtest-4/acn_respa.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.161228239673E+00 -0.16122823967300001 0 -0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00-0.161228239673E+00 -0.161228239673E+00-0.161228239673E+00Fist/regtest-4/acn_respa.inp
Fist/regtest-4/cycbut.inp 2 1.0e-14 0.0e+00 1.0e+00 0.146699955633E+00 0.14669995563300001 0 0.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+000.146699955633E+00 0.146699955633E+000.146699955633E+00Fist/regtest-4/cycbut.inp
Fist/regtest-4/cyhex.inp 2 1.0e-14 0.0e+00 1.0e+00 0.334467445119E-01 0.033446744511900002 0 0.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-010.334467445119E-01 0.334467445119E-010.334467445119E-01Fist/regtest-4/cyhex.inp
Fist/regtest-4/ethene-ck-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-ck-restraint.inp
Fist/regtest-4/ethene-no-restraint.inp 2 4.0e-12 0.0e+00 4.0e+02 0.00080042617086399995 0.00080042617086399995 0 0.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-030.800426170864E-03 0.800426170864E-030.800426170864E-03Fist/regtest-4/ethene-no-restraint.inp
Fist/regtest-4/ethene-restraint.inp 2 1.0e-10 0.0e+00 1.0e+04 0.00081393113312400005 0.00081393113312400005 0 0.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-030.813931133124E-03 0.813931133124E-030.813931133124E-03Fist/regtest-4/ethene-restraint.inp
Fist/regtest-4/ethene-restraint2.inp 2 1.0e-10 0.0e+00 1.0e+04 0.813931133125E-03 0.00081393113312500001 0 0.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-030.813931133125E-03 0.813931133125E-030.813931133125E-03Fist/regtest-4/ethene-restraint2.inp
Fist/regtest-4/ethene_colv0.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064638931085700003 0.0064638931085700003 0 0.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-020.646389310857E-02 0.646389310857E-020.646389310857E-02Fist/regtest-4/ethene_colv0.inp
Fist/regtest-4/ethene_colv1.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 0.646562668092E-020.646562668092E-02Fist/regtest-4/ethene_colv1.inp
Fist/regtest-4/ethene_colv1_growth.inp 2 7.0e-10 0.0e+00 7.0e+04 0.0124972876295 0.0124972876295 0 0.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-010.124972876295E-01 0.124972876295E-010.124972876295E-01Fist/regtest-4/ethene_colv1_growth.inp
Fist/regtest-4/ethene_colv1_growth_lim.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0087716206527799993 0.0087716206527799993 0 0.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-020.877162065278E-02 0.877162065278E-020.877162065278E-02Fist/regtest-4/ethene_colv1_growth_lim.inp
Fist/regtest-4/ethene_colv1_npt.inp 2 4.0e-09 0.0e+00 4.0e+05 0.00171895688846 0.00171895688846 0 0.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-020.171895688846E-02 0.171895688846E-020.171895688846E-02Fist/regtest-4/ethene_colv1_npt.inp
Fist/regtest-4/ethene_colv2.inp 2 3.0e-10 0.0e+00 3.0e+04 0.017674386846599999 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01 0.176743868470E-010.176743868470E-01Fist/regtest-4/ethene_colv2.inp
Fist/regtest-4/ethene_colv2_npt.inp 2 3.0e-09 0.0e+00 3.0e+05 0.0039278397253399997 0.0039278397253399997 0 0.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-020.392783972534E-02 0.392783972534E-020.392783972534E-02Fist/regtest-4/ethene_colv2_npt.inp
Fist/regtest-4/gly_amber.inp 2 1.0e-11 0.0e+00 1.0e+03 -0.734794690516E-02 -0.0073479469051600001 0 -0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02-0.734794690516E-02 -0.734794690516E-02-0.734794690516E-02Fist/regtest-4/gly_amber.inp
Fist/regtest-4/h2o2_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 0.379102174525E-01 0.037910217452499999 0 0.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-010.379102174525E-01 0.379102174525E-010.379102174525E-01Fist/regtest-4/h2o2_amber.inp
Fist/regtest-4/lewis.inp 11 7.0e-10 4.2e-16 7.0e+04 -25.423499443424980 -25.423499443424976 0 -25.423499443424980-25.423499443424966-25.423499443424973-25.423499443424980-25.423499443424976-25.423499443424980-25.423499443424980-25.423499443424976-25.423499443424969-25.423499443424980-25.423499443424976-25.423499443424980-25.423499443424976-25.423499443424983-25.423499443424973-25.423499443424966-25.423499443424969-25.423499443424976 -25.423499443424980-25.423499443424973Fist/regtest-4/lewis.inp
Fist/regtest-4/loop.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.110975214201E+01 -1.1097521420100001 0 -0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01-0.110975214201E+01 -0.110975214201E+01-0.110975214201E+01Fist/regtest-4/loop.inp
Fist/regtest-4/mol_amber.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.785339124023E-02 -0.0078533912402300003 0 -0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02-0.785339124023E-02 -0.785339124023E-02-0.785339124023E-02Fist/regtest-4/mol_amber.inp
Fist/regtest-4/nh3-meta-1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+000.110355972496E+00Fist/regtest-4/nh3-meta-1.inp
Fist/regtest-4/nh3-meta-2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.103662033913E+00 0.103662033913 0 0.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+000.103662033913E+00 0.103662033913E+000.103662033913E+00Fist/regtest-4/nh3-meta-2.inp
Fist/regtest-4/nh3-meta-walks_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.709668226001E-03 0.00070966822600100003 0 0.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-030.709668226001E-03 0.709668226001E-030.709668226001E-03Fist/regtest-4/nh3-meta-walks_1.inp
Fist/regtest-4/nh3-meta-walks_1r.inp 2 4.0e-12 1.0e-12 3.8e+00 0.0095586840152099995 0.0095586840152099995 0 0.955868401521E-020.955868401521E-020.955868401522E-020.955868401522E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401521E-020.955868401522E-020.955868401521E-020.955868401521E-020.955868401522E-02 0.955868401522E-020.955868401521E-02Fist/regtest-4/nh3-meta-walks_1r.inp
Fist/regtest-4/nh3-meta-walks_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.116427166940E-01 0.011642716694000001 0 0.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-010.116427166940E-01 0.116427166940E-010.116427166940E-01Fist/regtest-4/nh3-meta-walks_2.inp
Fist/regtest-4/nh3-meta-walks_2r.inp 2 7.0e-10 1.7e-10 4.1e+00 0.014663352649999999 0.014663352649999999 0 0.146633526500E-010.146633526475E-010.146633526518E-010.146633526518E-010.146633526497E-010.146633526513E-010.146633526489E-010.146633526502E-010.146633526506E-010.146633526501E-010.146633526483E-010.146633526491E-010.146633526491E-010.146633526492E-010.146633526521E-010.146633526489E-010.146633526489E-010.146633526513E-01 0.146633526519E-010.146633526488E-01Fist/regtest-4/nh3-meta-walks_2r.inp
Fist/regtest-4/nh3-restraint-fixd-2.inp 7 1.0e-14 0.0e+00 1.0e+00 0.0010863072 0.0010863072 0 0.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.00108630720.0010863072 0.00108630720.0010863072Fist/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 0.0027647913185599999 0 0.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-020.276479131856E-02 0.276479131856E-020.276479131856E-02Fist/regtest-4/nh3-restraint-fixd.inp
Fist/regtest-4/nh3-restraint4x6.inp 2 1.0e-14 0.0e+00 1.0e+00 0.503664372190E-02 0.0050366437219000002 0 0.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-020.503664372190E-02 0.503664372190E-020.503664372190E-02Fist/regtest-4/nh3-restraint4x6.inp
Fist/regtest-4/nh3_bfgs.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637288 -6.3728799999999999e-05 0 -0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288-0.0000637288 -0.0000637288-0.0000637288Fist/regtest-4/nh3_bfgs.inp
Fist/regtest-4/nh3_bfgs_r.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0000637306 -6.3730600000000003e-05 0 -0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306-0.0000637306 -0.0000637306-0.0000637306Fist/regtest-4/nh3_bfgs_r.inp
Fist/regtest-4/nh3_wat-restraint-fixd-3.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030813 -0.0061030813000000003 0 -0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813-0.0061030813 -0.0061030813-0.0061030813Fist/regtest-4/nh3_wat-restraint-fixd-3.inp
Fist/regtest-4/nh3_wat-restraint-fixd-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -0.0061030820 -0.0061030820000000001 0 -0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820-0.0061030820 -0.0061030820-0.0061030820Fist/regtest-4/nh3_wat-restraint-fixd-4.inp
Fist/regtest-4/pentadiene.inp 2 6.0e-12 0.0e+00 6.0e+02 0.347129306924E-01 0.034712930692400001 0 0.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-010.347129306924E-01 0.347129306924E-010.347129306924E-01Fist/regtest-4/pentadiene.inp
Fist/regtest-5-vib/N3dye_geoopt.inp 7 1.0e-14 0.0e+00 1.0e+00 0.5616272352 0.56162723520000002 0 0.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.56162723520.5616272352 0.56162723520.5616272352Fist/regtest-5-vib/N3dye_geoopt.inp
Fist/regtest-5-vib/N3dye_vib_bfgs.inp 18 1.0e-03 4.0e-06 2.5e+02 1503.8296069999999 1503.827691 0 1503.8270671503.8283861503.8232431503.8317711503.8285841503.8257361503.8271261503.8273451503.8264311503.8250531503.8282571503.8289481503.8312321503.8259411503.8336801503.8270301503.8278521503.827969 1503.8276911503.827796Fist/regtest-5-vib/N3dye_vib_bfgs.inp
Fist/regtest-5-vib/N3dye_vib_bfgs2.inp 18 2.0e-08 8.1e-09 2.5e+00 1721.1518249999999 1721.15183 0 1721.1518321721.1518291721.1518391721.1518211721.1518281721.1518361721.1518321721.1518311721.1518341721.1518371721.1518291721.1518271721.1518231721.1518341721.1518161721.1518321721.1518301721.151830 1721.1518291721.151829Fist/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 1434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.1544891434.154489 1434.1544891434.154489Fist/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 1720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.5049991720.504999 1720.5049991720.504999Fist/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 1434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.1566311434.156631 1434.1566311434.156631Fist/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 1720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.5049851720.504985 1720.5049851720.504985Fist/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 1720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.5069671720.506967 1720.5069671720.506967Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp
Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp 21 1.0e-14 0.0e+00 1.0e+00 0.005710 0.0057099999999999998 0 0.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.0057100.005710 0.0057100.005710Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp
Fist/regtest-5-vib/wat_freq.inp 8 1.0e-14 0.0e+00 1.0e+00 1736.710173 1736.7101729999999 0 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.710173Fist/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 -37.593284-37.593284Fist/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 1736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.7101731736.710173 1736.7101731736.710173Fist/regtest-5-vib/wat_freq_norot.inp
Fist/regtest-5-vib/wat_md_vib_init.inp 70 1.0e-01 1.0e-02 9.8e+00 165.644 165.64377099999999 0 165.643778165.643773165.643778165.643771165.643771167.335749165.643771167.335749165.643771165.643771165.643771165.643771165.643771165.643771165.643771165.643771165.643771167.335749 165.643778165.643771Fist/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 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03 -0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT-2.inp
Fist/regtest-5/H2O-1-GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.170754712778E-03 -0.00017075471277799999 0 -0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03-0.170754712778E-03 -0.170754712778E-03-0.170754712778E-03Fist/regtest-5/H2O-1-GENPOT.inp
Fist/regtest-5/H2OFe-5_75.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.464085736111E+01 -4.6408573611100001 0 -0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01-0.464085736111E+01 -0.464085736111E+01-0.464085736111E+01Fist/regtest-5/H2OFe-5_75.inp
Fist/regtest-5/I3.inp 2 1.0e-14 0.0e+00 1.0e+00 0.130398739829E+02 13.0398739829 0 0.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+020.130398739829E+02 0.130398739829E+020.130398739829E+02Fist/regtest-5/I3.inp
Fist/regtest-5/JAC.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03 -0.123353543684E+03-0.123353543684E+03Fist/regtest-5/JAC.inp
Fist/regtest-5/JAC_gen.inp 2 1.0e-14 0.0e+00 1.0e+00 -125.33168188099999 -125.33168188099999 0 -0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03-0.125331681881E+03 -0.125331681881E+03-0.125331681881E+03Fist/regtest-5/JAC_gen.inp
Fist/regtest-5/JAC_us.inp 2 2.0e-11 0.0e+00 2.0e+03 -123.302841454 -123.302841454 0 -0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03-0.123302841454E+03 -0.123302841454E+03-0.123302841454E+03Fist/regtest-5/JAC_us.inp
Fist/regtest-5/arginine.inp 2 4.0e-11 0.0e+00 4.0e+03 0.10945072437 0.10945072437 0 0.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+000.109450724370E+00 0.109450724370E+000.109450724370E+00Fist/regtest-5/arginine.inp
Fist/regtest-5/arginine0.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00 0.115267385339E+000.115267385339E+00Fist/regtest-5/arginine0.inp
Fist/regtest-5/arginine_crossC.inp 2 3.0e-11 0.0e+00 3.0e+03 0.115267385339E+00 0.11526738533899999 0 0.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+000.115267385339E+00 0.115267385339E+000.115267385339E+00Fist/regtest-5/arginine_crossC.inp
Fist/regtest-5/argon_GENPOT.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.211229954170E+00 -0.21122995417000001 0 -0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00-0.211229954170E+00 -0.211229954170E+00-0.211229954170E+00Fist/regtest-5/argon_GENPOT.inp
Fist/regtest-5/argon_GENPOT_fcc-ql.inp 2 1.0e-14 0.0e+00 1.0e+00 0.737253314905E+00 0.73725331490500001 0 0.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+000.737253314905E+00 0.737253314905E+000.737253314905E+00Fist/regtest-5/argon_GENPOT_fcc-ql.inp
Fist/regtest-5/liquid.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.857747949868E+02 -85.774794986800003 0 -0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02-0.857747949868E+02 -0.857747949868E+02-0.857747949868E+02Fist/regtest-5/liquid.inp
Fist/regtest-5/phenobenz.inp 2 1.0e-10 9.1e-12 1.1e+01 0.21873884825500001 0.21873884825699999 0 0.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848255E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848257E+000.218738848255E+00 0.218738848255E+000.218738848257E+00Fist/regtest-5/phenobenz.inp
Fist/regtest-5/wat125.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.201482786158E+01 -2.0148278615800002 0 -0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01-0.201482786158E+01 -0.201482786158E+01-0.201482786158E+01Fist/regtest-5/wat125.inp
Fist/regtest-5/wat125_Tanneal.inp 70 1.0e-02 0.0e+00 1.0e+12 125.767 125.76665800000001 0 125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658125.766658 125.766658125.766658Fist/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 0 443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117443.013117 443.013117443.013117Fist/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 0.0018370094331 0 0.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-020.183700943310E-02 0.183700943310E-020.183700943310E-02Fist/regtest-5/water_reord.inp
Fist/regtest-5/water_tip4p.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.111390529409E-01 -0.0111390529409 0 -0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01-0.111390529409E-01 -0.111390529409E-01-0.111390529409E-01Fist/regtest-5/water_tip4p.inp
Fist/regtest-6/C_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.971545611681E+02 -97.154561168100003 0 -0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02-0.971545611681E+02 -0.971545611681E+02-0.971545611681E+02Fist/regtest-6/C_tersoff.inp
Fist/regtest-6/H2O-32_PME_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.611544181350E+00 -0.61154418134999999 0 -0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00-0.611544181350E+00 -0.611544181350E+00-0.611544181350E+00Fist/regtest-6/H2O-32_PME_distr.inp
Fist/regtest-6/JAC_distr.inp 2 1.0e-14 0.0e+00 1.0e+00 -123.353543684 -123.353543684 0 -0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03-0.123353543684E+03 -0.123353543684E+03-0.123353543684E+03Fist/regtest-6/JAC_distr.inp
Fist/regtest-6/NaCl_fe.inp 2 1.0e-14 0.0e+00 1.0e+00 0.127003379061E+01 1.2700337906100001 0 0.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+010.127003379061E+01 0.127003379061E+010.127003379061E+01Fist/regtest-6/NaCl_fe.inp
Fist/regtest-6/SiH_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.343343965527E+01 -3.4334396552699999 0 -0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01-0.343343965527E+01 -0.343343965527E+01-0.343343965527E+01Fist/regtest-6/SiH_tersoff.inp
Fist/regtest-6/Si_tersoff.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01 -0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff.inp
Fist/regtest-6/Si_tersoff_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.168775130786E+01 -1.6877513078599999 0 -0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01-0.168775130786E+01 -0.168775130786E+01-0.168775130786E+01Fist/regtest-6/Si_tersoff_2.inp
Fist/regtest-6/Si_tersoff_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.759727944846E+01 -7.5972794484600001 0 -0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01-0.759727944846E+01 -0.759727944846E+01-0.759727944846E+01Fist/regtest-6/Si_tersoff_3.inp
Fist/regtest-6/Si_tersoff_rcut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.441068723056E+01 -4.4106872305599998 0 -0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01-0.441068723056E+01 -0.441068723056E+01-0.441068723056E+01Fist/regtest-6/Si_tersoff_rcut.inp
Fist/regtest-6/argon_ext.inp 2 1.0e-14 0.0e+00 1.0e+00 0.184419373617E-01 0.018441937361699998 0 0.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-010.184419373617E-01 0.184419373617E-010.184419373617E-01Fist/regtest-6/argon_ext.inp
Fist/regtest-6/cf_genpot.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.437747928494E+00 -0.43774792849400002 0 -0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00-0.437747928494E+00 -0.437747928494E+00-0.437747928494E+00Fist/regtest-6/cf_genpot.inp
Fist/regtest-6/cubane_0.inp 7 1.0e-14 0.0e+00 1.0e+00 0.1143720633 0.11437206329999999 0 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.1143720633Fist/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 0.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.11437206330.1143720633 0.11437206330.1143720633Fist/regtest-6/cubane_15.inp
Fist/regtest-6/ethene_colv1_g.inp 2 8.0e-10 0.0e+00 8.0e+04 0.0064656266809200004 0.0064656266809200004 0 0.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-020.646562668092E-02 0.646562668092E-020.646562668092E-02Fist/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 0.017674386847000002 0 0.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-010.176743868470E-01 0.176743868470E-010.176743868470E-01Fist/regtest-6/ethene_colv2_g.inp
Fist/regtest-6/extern_pot-test-01.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01 -0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-01.inp
Fist/regtest-6/extern_pot-test-02.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01 -0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-02.inp
Fist/regtest-6/extern_pot-test-03.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.237349831229E+01 -2.3734983122900002 0 -0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01-0.237349831229E+01 -0.237349831229E+01-0.237349831229E+01Fist/regtest-6/extern_pot-test-03.inp
Fist/regtest-6/nh3-meta-1_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110355972496E+00 0.110355972496 0 0.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+000.110355972496E+00 0.110355972496E+000.110355972496E+00Fist/regtest-6/nh3-meta-1_g.inp
Fist/regtest-6/siepmann_sprik_H3O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.559829150856E-01 -0.0559829150856 0 -0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01-0.559829150856E-01 -0.559829150856E-01-0.559829150856E-01Fist/regtest-6/siepmann_sprik_H3O.inp
Fist/regtest-6/siepmann_sprik_O.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.576203680700E-01 -0.057620368069999997 0 -0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01-0.576203680700E-01 -0.576203680700E-01-0.576203680700E-01Fist/regtest-6/siepmann_sprik_O.inp
Fist/regtest-6/siepmann_sprik_OH.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.075739572366600005 -0.075739572366600005 0 -0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01-0.757395723666E-01 -0.757395723666E-01-0.757395723666E-01Fist/regtest-6/siepmann_sprik_OH.inp
Fist/regtest-6/siepmann_sprik_fcc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.561022623398E-02 -0.0056102262339799997 0 -0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02-0.561022623398E-02 -0.561022623398E-02-0.561022623398E-02Fist/regtest-6/siepmann_sprik_fcc.inp
Fist/regtest-6/siepmann_sprik_top.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.138487875314E-01 -0.0138487875314 0 -0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01-0.138487875314E-01 -0.138487875314E-01-0.138487875314E-01Fist/regtest-6/siepmann_sprik_top.inp
Fist/regtest-6/uo2_buckmorse_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.507683890563E+02 -50.768389056300002 0 -0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02-0.507683890563E+02 -0.507683890563E+02-0.507683890563E+02Fist/regtest-6/uo2_buckmorse_nve.inp
Fist/regtest-6/water_3_ddist.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01 0.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist.inp
Fist/regtest-6/water_3_ddist_g.inp 2 1.0e-14 0.0e+00 1.0e+00 0.124331490580E-01 0.012433149058 0 0.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-010.124331490580E-01 0.124331490580E-010.124331490580E-01Fist/regtest-6/water_3_ddist_g.inp
Fist/regtest-6/water_3_dist_centers.inp 2 1.0e-14 0.0e+00 1.0e+00 0.123695356882E-03 0.000123695356882 0 0.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-030.123695356882E-03 0.123695356882E-030.123695356882E-03Fist/regtest-6/water_3_dist_centers.inp
Fist/regtest-6/water_3_dist_centers2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.111776817045E-02 0.0011177681704499999 0 0.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-020.111776817045E-02 0.111776817045E-020.111776817045E-02Fist/regtest-6/water_3_dist_centers2.inp
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Fist/regtest-7-1/uo2_nvt_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707933127356E+01 -7.0793312735600002 0 -0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01-0.707933127356E+01 -0.707933127356E+01-0.707933127356E+01Fist/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 -7.0832565490499997 0 -0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01-0.708325654905E+01 -0.708325654905E+01-0.708325654905E+01Fist/regtest-7-1/uo2_nvt_4.inp
Fist/regtest-7-1/uo2_shell_npe_1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520483143E+03 -118.52048314300001 0 -0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03-0.118520483143E+03 -0.118520483143E+03-0.118520483143E+03Fist/regtest-7-1/uo2_shell_npe_1.inp
Fist/regtest-7-1/uo2_shell_npe_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483192177E+03 -118.48319217700001 0 -0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03-0.118483192177E+03 -0.118483192177E+03-0.118483192177E+03Fist/regtest-7-1/uo2_shell_npe_2.inp
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Fist/regtest-7-1/uo2_shell_npe_4.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118512945670E+03 -118.51294566999999 0 -0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03-0.118512945670E+03 -0.118512945670E+03-0.118512945670E+03Fist/regtest-7-1/uo2_shell_npe_4.inp
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Fist/regtest-7-1/uo2_shell_npe_6.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118483273824E+03 -118.48327382399999 0 -0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03-0.118483273824E+03 -0.118483273824E+03-0.118483273824E+03Fist/regtest-7-1/uo2_shell_npe_6.inp
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Fist/regtest-7-1/uo2_shell_npt_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118264970082E+03 -118.264970082 0 -0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03-0.118264970082E+03 -0.118264970082E+03-0.118264970082E+03Fist/regtest-7-1/uo2_shell_npt_vdt.inp
Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117998080269E+03 -117.998080269 0 -0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03-0.117998080269E+03 -0.117998080269E+03-0.117998080269E+03Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp
Fist/regtest-7-1/uo2_shell_npti.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118479980258E+03 -118.479980258 0 -0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03-0.118479980258E+03 -0.118479980258E+03-0.118479980258E+03Fist/regtest-7-1/uo2_shell_npti.inp
Fist/regtest-7-1/uo2_shell_npti_b.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118474601750E+03 -118.47460175000001 0 -0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03-0.118474601750E+03 -0.118474601750E+03-0.118474601750E+03Fist/regtest-7-1/uo2_shell_npti_b.inp
Fist/regtest-7-1/uo2_shell_nve.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118520798627E+03 -118.520798627 0 -0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03-0.118520798627E+03 -0.118520798627E+03-0.118520798627E+03Fist/regtest-7-1/uo2_shell_nve.inp
Fist/regtest-7-1/uo2_shell_nve_cascade.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118497693908E+03 -118.497693908 0 -0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03-0.118497693908E+03 -0.118497693908E+03-0.118497693908E+03Fist/regtest-7-1/uo2_shell_nve_cascade.inp
Fist/regtest-7-1/uo2_shell_nve_dsc.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117674397581E+03 -117.67439758099999 0 -0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03-0.117674397581E+03 -0.117674397581E+03-0.117674397581E+03Fist/regtest-7-1/uo2_shell_nve_dsc.inp
Fist/regtest-7-1/uo2_shell_nve_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118527186788E+03 -118.52718678799999 0 -0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03-0.118527186788E+03 -0.118527186788E+03-0.118527186788E+03Fist/regtest-7-1/uo2_shell_nve_r.inp
Fist/regtest-7-1/uo2_shell_nve_shnose.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118486599707E+03 -118.486599707 0 -0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03-0.118486599707E+03 -0.118486599707E+03-0.118486599707E+03Fist/regtest-7-1/uo2_shell_nve_shnose.inp
Fist/regtest-7-1/uo2_shell_nve_vdt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118528714746E+03 -118.52871474600001 0 -0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03-0.118528714746E+03 -0.118528714746E+03-0.118528714746E+03Fist/regtest-7-1/uo2_shell_nve_vdt.inp
Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118525319398E+03 -118.52531939799999 0 -0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03-0.118525319398E+03 -0.118525319398E+03-0.118525319398E+03Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp
Fist/regtest-7-1/uo2_shell_nve_zbl.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118482304333E+03 -118.482304333 0 -0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03-0.118482304333E+03 -0.118482304333E+03-0.118482304333E+03Fist/regtest-7-1/uo2_shell_nve_zbl.inp
Fist/regtest-7-1/uo2_shell_nvt.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118491617892E+03 -118.49161789199999 0 -0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03-0.118491617892E+03 -0.118491617892E+03-0.118491617892E+03Fist/regtest-7-1/uo2_shell_nvt.inp
Fist/regtest-7-1/uo2_shell_nvt_res.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118452233677E+03 -118.452233677 0 -0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03-0.118452233677E+03 -0.118452233677E+03-0.118452233677E+03Fist/regtest-7-1/uo2_shell_nvt_res.inp
Fist/regtest-7-1/uo2_shell_nvt_res_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118456366184E+03 -118.456366184 0 -0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03-0.118456366184E+03 -0.118456366184E+03-0.118456366184E+03Fist/regtest-7-1/uo2_shell_nvt_res_2.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118475372005E+03 -118.475372005 0 -0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03-0.118475372005E+03 -0.118475372005E+03-0.118475372005E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118490839488E+03 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03 -0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp
Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.118434129293E+03 -118.434129293 0 -0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03-0.118434129293E+03 -0.118434129293E+03-0.118434129293E+03Fist/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 -118.49083948800001 0 -0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03-0.118490839488E+03 -0.118490839488E+03-0.118490839488E+03Fist/regtest-7-1/uo2_shell_nvt_shnose.inp
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Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455332-77.451043466455317-77.451043466455317-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455232-77.451043466455303-77.451043466455246-77.451043466455260-77.451043466455246-77.451043466455260-77.451043466455260-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455232 -77.451043466455303-77.451043466455232Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.422933585101291 -77.422933585101333 0 -77.422933585101319-77.422933585101319-77.422933585101319-77.422933585101291-77.422933585101319-77.422933585101262-77.422933585101333-77.422933585101404-77.422933585101404-77.422933585101418-77.422933585101362-77.422933585101376-77.422933585101362-77.422933585101333-77.422933585101305-77.422933585101347-77.422933585101291-77.422933585101347 -77.422933585101291-77.422933585101390Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0e-14 3.1e-15 1.0e+00 -118.508379553618425 -118.50837955361837 0 -118.508379553618425-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618369-118.508379553618482-118.508379553618425-118.508379553618170-118.508379553618113-118.508379553618113-118.508379553617999-118.508379553618113-118.508379553618170-118.508379553617999-118.508379553618425-118.508379553618425-118.508379553618425-118.508379553618170 -118.508379553618425-118.508379553618170Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0e-14 4.3e-15 1.0e+00 -118.506726020459837 -118.50672602045989 0 -118.506726020459837-118.506726020459780-118.506726020459837-118.506726020459894-118.506726020459894-118.506726020459837-118.506726020459837-118.506726020460405-118.506726020460007-118.506726020460121-118.506726020460178-118.506726020460178-118.506726020460121-118.506726020460064-118.506726020459780-118.506726020459780-118.506726020459894-118.506726020460349 -118.506726020459894-118.506726020460178Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.451036422535751 -77.451036422535751 0 -77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535907-77.451036422535935-77.451036422535907-77.451036422535935-77.451036422535893-77.451036422535935-77.451036422535879-77.451036422535751-77.451036422535751-77.451036422535751-77.451036422535893 -77.451036422535751-77.451036422535907Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0e-14 5.5e-16 1.0e+00 -77.426818554410275 -77.426818554410275 0 -77.426818554410261-77.426818554410275-77.426818554410289-77.426818554410303-77.426818554410289-77.426818554410289-77.426818554410289-77.426818554410247-77.426818554410303-77.426818554410289-77.426818554410261-77.426818554410318-77.426818554410247-77.426818554410247-77.426818554410261-77.426818554410261-77.426818554410275-77.426818554410247 -77.426818554410289-77.426818554410232Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0e-14 5.5e-16 1.0e+00 -77.401271299843842 -77.401271299843856 0 -77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843842-77.401271299843856-77.401271299843827-77.401271299843842-77.401271299843870-77.401271299843884-77.401271299843899-77.401271299843870-77.401271299843884-77.401271299843884-77.401271299843884-77.401271299843842-77.401271299843856-77.401271299843813-77.401271299843870 -77.401271299843827-77.401271299843884Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.384189078997920 -77.38418907899792 0 -77.384189078997920-77.384189078997920-77.384189078997935-77.384189078997920-77.384189078997920-77.384189078997920-77.384189078997949-77.384189078997892-77.384189078997863-77.384189078997892-77.384189078997878-77.384189078997863-77.384189078997849-77.384189078997892-77.384189078997920-77.384189078997920-77.384189078997963-77.384189078997892 -77.384189078997920-77.384189078997892Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp
Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp 11 5.0e-13 2.2e-13 2.2e+00 -77.223324647986928 -77.223324647988449 0 -77.223324647984953-77.223324647971111-77.223324647984754-77.223324647988449-77.223324647988449-77.223324647984811-77.223324647988477-77.223324647984725-77.223324647988491-77.223324647988491-77.223324647988434-77.223324647988477-77.223324647988491-77.223324647988520-77.223324647988392-77.223324647988505-77.223324647988520-77.223324647986914 -77.223324647985123-77.223324647988406Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.461096482420359 -77.461096482420359 0 -77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420388-77.461096482420388-77.461096482420359-77.461096482420345-77.461096482420373-77.461096482420373-77.461096482420373-77.461096482420359 -77.461096482420359-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp
Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp 11 7.0e-14 3.4e-14 2.1e+00 -77.461096482422946 -77.461096482422946 0 -77.461096482422946-77.461096482422960-77.461096482422960-77.461096482422960-77.461096482422946-77.461096482423017-77.461096482422974-77.461096482420359-77.461096482420359-77.461096482420359-77.461096482420373-77.461096482420359-77.461096482420359-77.461096482420331-77.461096482422946-77.461096482422946-77.461096482422960-77.461096482420359 -77.461096482423017-77.461096482420359Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2.0e-13 7.6e-14 2.6e+00 -118.53015882785337 -118.5301588278536 0 -118.530158827853768-118.530158827853825-118.530158827853597-118.530158827853938-118.530158827853882-118.530158827853711-118.530158827853825-118.530158827844701-118.530158827845554-118.530158827845327-118.530158827845270-118.530158827845383-118.530158827845383-118.530158827845270-118.530158827853768-118.530158827853825-118.530158827853825-118.530158827844588 -118.530158827853654-118.530158827844815Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp 11 1.0e-11 2.4e-14 4.2e+02 -118.530158827850585 -118.53015882785178 0 -118.530158827852233-118.530158827848936-118.530158827851778-118.530158827850300-118.530158827850300-118.530158827850187-118.530158827849675-118.530158827851977-118.530158827854535-118.530158827852773-118.530158827853001-118.530158827853285-118.530158827850556-118.530158827851409-118.530158827852517-118.530158827851949-118.530158827849505-118.530158827851466 -118.530158827851608-118.530158827851920Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3.0e-14 5.8e-15 3.0e+00 -118.530158827854791 -118.53015882785479 0 -118.530158827854677-118.530158827854677-118.530158827854791-118.530158827854734-118.530158827854819-118.530158827854734-118.530158827854791-118.530158827855473-118.530158827855132-118.530158827855246-118.530158827855331-118.530158827854677-118.530158827855075-118.530158827854734-118.530158827854819-118.530158827854734-118.530158827854677-118.530158827855075 -118.530158827854876-118.530158827855360Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp 11 1.0e-14 2.2e-15 1.0e+00 -77.461096432231159 -77.461096432231173 0 -77.461096432231173-77.461096432231159-77.461096432231159-77.461096432231159-77.461096432231145-77.461096432231173-77.461096432231145-77.461096432231230-77.461096432231329-77.461096432231344-77.461096432231258-77.461096432231287-77.461096432231258-77.461096432231287-77.461096432231159-77.461096432231145-77.461096432231159-77.461096432231230 -77.461096432231173-77.461096432231230Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp 11 1.0e-10 3.1e-15 1.0e+04 -77.448416774070523 -77.448416774070537 0 -77.448416774070552-77.448416774070523-77.448416774070537-77.448416774070523-77.448416774070523-77.448416774070552-77.448416774070537-77.448416774070438-77.448416774070765-77.448416774070751-77.448416774070779-77.448416774070495-77.448416774070694-77.448416774070708-77.448416774070495-77.448416774070523-77.448416774070523-77.448416774070438 -77.448416774070552-77.448416774070736Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp 11 1.0e-13 2.5e-14 3.9e+00 -77.448416774069074 -77.448416774068264 0 -77.448416774070225-77.448416774068264-77.448416774068647-77.448416774067880-77.448416774068662-77.448416774068065-77.448416774069017-77.448416774067397-77.448416774068122-77.448416774068207-77.448416774068292-77.448416774068079-77.448416774067596-77.448416774068136-77.448416774069528-77.448416774068505-77.448416774068534-77.448416774067383 -77.448416774068065-77.448416774068889Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp
Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0e-14 3.9e-15 1.0e+00 -77.448416774070864 -77.448416774070665 0 -77.448416774070679-77.448416774070651-77.448416774070665-77.448416774070580-77.448416774070580-77.448416774070651-77.448416774070566-77.448416774070964-77.448416774070921-77.448416774070893-77.448416774070949-77.448416774070878-77.448416774070907-77.448416774070907-77.448416774070623-77.448416774070623-77.448416774070566-77.448416774070907 -77.448416774070623-77.448416774070935Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0e-14 1.3e-15 1.0e+00 -77.447361627232752 -77.447361627232752 0 -77.447361627232766-77.447361627232752-77.447361627232752-77.447361627232766-77.447361627232723-77.447361627232780-77.447361627232766-77.447361627232681-77.447361627232695-77.447361627232681-77.447361627232709-77.447361627232652-77.447361627232652-77.447361627232652-77.447361627232780-77.447361627232766-77.447361627232766-77.447361627232695 -77.447361627232766-77.447361627232709Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0e-14 1.7e-15 1.0e+00 -118.468476040377197 -118.4684760403772 0 -118.468476040377197-118.468476040377141-118.468476040377141-118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377283-118.468476040377396-118.468476040377226-118.468476040377169-118.468476040377112-118.468476040377226-118.468476040377112-118.468476040377197-118.468476040377197-118.468476040377197-118.468476040377283 -118.468476040377197-118.468476040377226Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0e-14 1.1e-15 1.0e+00 -77.400614122543701 -77.400614122543743 0 -77.400614122543701-77.400614122543729-77.400614122543757-77.400614122543786-77.400614122543757-77.400614122543729-77.400614122543686-77.400614122543772-77.400614122543814-77.400614122543757-77.400614122543828-77.400614122543729-77.400614122543743-77.400614122543729-77.400614122543743-77.400614122543729-77.400614122543658-77.400614122543743 -77.400614122543743-77.400614122543786Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.451043466455289 -77.451043466455303 0 -77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455232-77.451043466455289-77.451043466455260-77.451043466455260-77.451043466455260-77.451043466455246-77.451043466455289-77.451043466455317-77.451043466455303-77.451043466455317-77.451043466455232 -77.451043466455303-77.451043466455232Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0e-14 3.6e-15 1.0e+00 -118.461799043114780 -118.46179904311478 0 -118.461799043114723-118.461799043114752-118.461799043114723-118.461799043114780-118.461799043114780-118.461799043114723-118.461799043114780-118.461799043115150-118.461799043115150-118.461799043115036-118.461799043115150-118.461799043115093-118.461799043115093-118.461799043115150-118.461799043114780-118.461799043114780-118.461799043114780-118.461799043115150 -118.461799043114780-118.461799043115207Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0e-14 1.8e-15 1.0e+00 -77.400354384089582 -77.400354384089653 0 -77.400354384089553-77.400354384089610-77.400354384089553-77.400354384089582-77.400354384089582-77.400354384089653-77.400354384089582-77.400354384089724-77.400354384089795-77.400354384089795-77.400354384089795-77.400354384089738-77.400354384089752-77.400354384089738-77.400354384089596-77.400354384089553-77.400354384089553-77.400354384089724 -77.400354384089610-77.400354384089752Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549252 0 -77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549266-77.451036391549266-77.451036391549238-77.451036391549280-77.451036391549266-77.451036391549238-77.451036391549266-77.451036391549252-77.451036391549238 -77.451036391549252-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0e-14 9.6e-16 1.0e+00 -118.463066793266336 -118.46306679326639 0 -118.463066793266279-118.463066793266307-118.463066793266279-118.463066793266393-118.463066793266336-118.463066793266279-118.463066793266336-118.463066793266449-118.463066793266506-118.463066793266449-118.463066793266506-118.463066793266506-118.463066793266393-118.463066793266449-118.463066793266279-118.463066793266393-118.463066793266393-118.463066793266449 -118.463066793266279-118.463066793266449Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.402157165972909 -77.402157165972937 0 -77.402157165972937-77.402157165972909-77.402157165972909-77.402157165972881-77.402157165972881-77.402157165972923-77.402157165972895-77.402157165972994-77.402157165972966-77.402157165972966-77.402157165972952-77.402157165972952-77.402157165972966-77.402157165972980-77.402157165972923-77.402157165972909-77.402157165972909-77.402157165972994 -77.402157165972895-77.402157165972937Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0e-14 3.7e-16 1.0e+00 -77.451036391549238 -77.451036391549252 0 -77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549238-77.451036391549252-77.451036391549252-77.451036391549238-77.451036391549223-77.451036391549266-77.451036391549266-77.451036391549266-77.451036391549266-77.451036391549252-77.451036391549266-77.451036391549266-77.451036391549266-77.451036391549238 -77.451036391549252-77.451036391549238Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0e-14 3.4e-15 1.0e+00 -118.463067373915493 -118.46306737391549 0 -118.463067373915493-118.463067373915550-118.463067373915550-118.463067373915607-118.463067373915607-118.463067373915493-118.463067373915464-118.463067373915095-118.463067373915152-118.463067373915209-118.463067373915209-118.463067373915209-118.463067373915209-118.463067373915095-118.463067373915550-118.463067373915578-118.463067373915521-118.463067373915095 -118.463067373915493-118.463067373915095Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp
Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.402162598499288 -77.402162598499302 0 -77.402162598499288-77.402162598499316-77.402162598499316-77.402162598499331-77.402162598499316-77.402162598499316-77.402162598499331-77.402162598499274-77.402162598499231-77.402162598499231-77.402162598499231-77.402162598499288-77.402162598499231-77.402162598499231-77.402162598499316-77.402162598499331-77.402162598499345-77.402162598499274 -77.402162598499302-77.402162598499274Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp
Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp 11 1.0e-14 2.4e-15 1.0e+00 -118.471207246616927 -118.47120724661698 0 -118.471207246616984-118.471207246616899-118.471207246616927-118.471207246616984-118.471207246616984-118.471207246616984-118.471207246616984-118.471207246617269-118.471207246616927-118.471207246617098-118.471207246617041-118.471207246617041-118.471207246617041-118.471207246617041-118.471207246616927-118.471207246617041-118.471207246616984-118.471207246617155 -118.471207246616984-118.471207246617155Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp
Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp 54 1.0e-14 0.0e+00 1.0e+00 0.045987 0.045987 0 0.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.0459870.045987 0.0459870.045987Fist/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 0.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.0410760.041076 0.0410760.041076Fist/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 0.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.0176550.017655 0.0176550.017655Fist/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 0.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.0084100.008410 0.0084100.008410Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp
Fist/regtest-7-2/UO2-4x4x4-fixd.inp 11 9.0e-14 1.6e-14 5.8e+00 -619.588154772236749 -619.58815477223504 0 -619.588154772236294-619.588154772238227-619.588154772236635-619.588154772238454-619.588154772238795-619.588154772235043-619.588154772238227-619.588154772226289-619.588154772231519-619.588154772232201-619.588154772229927-619.588154772232315-619.588154772228677-619.588154772233679-619.588154772237772-619.588154772237203-619.588154772236862-619.588154772225380 -619.588154772235043-619.588154772226744Fist/regtest-7-2/UO2-4x4x4-fixd.inp
Fist/regtest-7-2/UO2-switch2binary_restart-1.inp 11 1.0e-14 7.3e-16 1.0e+00 -77.426302152735047 -77.426302152735047 0 -77.426302152735076-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735047-77.426302152735062-77.426302152735076-77.426302152735005-77.426302152734991-77.426302152734991-77.426302152734991-77.426302152735019-77.426302152734991-77.426302152735047-77.426302152735076-77.426302152735062-77.426302152735076 -77.426302152735047-77.426302152735062Fist/regtest-7-2/UO2-switch2binary_restart-1.inp
Fist/regtest-7-2/UO2-switch2binary_restart-2.inp 11 1.0e-14 2.4e-15 1.0e+00 -77.379440574247923 -77.379440574247951 0 -77.379440574247937-77.379440574247937-77.379440574247937-77.379440574247937-77.379440574247923-77.379440574247951-77.379440574247937-77.379440574248093-77.379440574248122-77.379440574248093-77.379440574248136-77.379440574248093-77.379440574248093-77.379440574248108-77.379440574247937-77.379440574247923-77.379440574247937-77.379440574248093 -77.379440574247951-77.379440574248093Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Fist/regtest-7-2/UO2-switch2binary_restart-3.inp 11 1.0e-14 9.2e-16 1.0e+00 -77.372160495540030 -77.372160495540044 0 -77.372160495540044-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540058-77.372160495540058-77.372160495540044-77.372160495540030-77.372160495539973-77.372160495540001-77.372160495540030-77.372160495539973-77.372160495539987-77.372160495540072-77.372160495540072-77.372160495540058-77.372160495540058-77.372160495540015 -77.372160495540044-77.372160495540001Fist/regtest-7-2/UO2-switch2binary_restart-3.inp
Fist/regtest-8/G87.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01 -0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87.inp
Fist/regtest-8/G87_2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145433971013E+01 -1.45433971013 0 -0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01-0.145433971013E+01 -0.145433971013E+01-0.145433971013E+01Fist/regtest-8/G87_2.inp
Fist/regtest-8/G96.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.136974966200E+01 -1.369749662 0 -0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01-0.136974966200E+01 -0.136974966200E+01-0.136974966200E+01Fist/regtest-8/G96.inp
Fist/regtest-8/G96_ei_scale.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.145768067252E+01 -1.45768067252 0 -0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01-0.145768067252E+01 -0.145768067252E+01-0.145768067252E+01Fist/regtest-8/G96_ei_scale.inp
Fist/regtest-8/water.inp 2 9.0e-12 4.6e-12 2.0e+00 -2.17671791223e-05 -2.17671791223e-05 0 -0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791224E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791223E-04-0.217671791224E-04 -0.217671791224E-04-0.217671791223E-04Fist/regtest-8/water.inp
Fist/regtest-8/water_2.inp 2 1.0e-14 0.0e+00 1.0e+00 0.210987116850E-02 0.0021098711685000001 0 0.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-020.210987116850E-02 0.210987116850E-020.210987116850E-02Fist/regtest-8/water_2.inp
Fist/regtest-8/water_vel.inp 2 6.0e-12 3.1e-12 2.0e+00 0.000326955141886 0.00032695514188700001 0 0.326955141886E-030.326955141886E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141886E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-030.326955141887E-03 0.326955141886E-030.326955141887E-03Fist/regtest-8/water_vel.inp
Fist/regtest-9/H2O-32_NPT_CVSR.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.599486060226E+00 -0.59948606022600004 0 -0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00-0.599486060226E+00 -0.599486060226E+00-0.599486060226E+00Fist/regtest-9/H2O-32_NPT_CVSR.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.598703932963E+00 -0.59870393296299995 0 -0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00-0.598703932963E+00 -0.598703932963E+00-0.598703932963E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp
Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.609158139561E+00 -0.60915813956099996 0 -0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00-0.609158139561E+00 -0.609158139561E+00-0.609158139561E+00Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp
Fist/regtest-9/H2O-32_NPT_CVSR_R.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.603458129778E+00 -0.60345812977799995 0 -0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00-0.603458129778E+00 -0.603458129778E+00-0.603458129778E+00Fist/regtest-9/H2O-32_NPT_CVSR_R.inp
Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.606158760439E+00 -0.60615876043899997 0 -0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00-0.606158760439E+00 -0.606158760439E+00-0.606158760439E+00Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp
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Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.002425553728303 -0.0024255537283029999 0 -0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303-0.002425553728303 -0.002425553728303-0.002425553728303Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-2___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001882815260721 0.0018828152607210001 0 0.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.0018828152607210.001882815260721 0.0018828152607210.001882815260721Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000216389653415 0.000216389653415 0 0.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.0002163896534150.000216389653415 0.0002163896534150.000216389653415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001889472912769 0.001889472912769 0 0.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.0018894729127690.001889472912769 0.0018894729127690.001889472912769Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9.0e-12 0.0e+00 9.0e+02 0.000223097362743 0.00022309736274300001 0 0.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.0002230973627430.000223097362743 0.0002230973627430.000223097362743Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-3___R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001968805442415 0.0019688054424150002 0 0.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.0019688054424150.001968805442415 0.0019688054424150.001968805442415Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000302525350669 0.00030252535066900002 0 0.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.0003025253506690.000302525350669 0.0003025253506690.000302525350669Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001975463094463 0.0019754630944630001 0 0.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.0019754630944630.001975463094463 0.0019754630944630.001975463094463Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4__SR.inp
Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0e-14 0.0e+00 1.0e+00 0.000309233059997 0.000309233059997 0 0.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.0003092330599970.000309233059997 0.0003092330599970.000309233059997Fist/regtest-excl-R/ethanol_both_rcut10.0_e1-4_v1-4___R.inp
Fist/regtest-field/efield_md.inp 2 1.0e-14 0.0e+00 1.0e+00 0.374760458659E-02 0.00374760458659 0 0.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-020.374760458659E-02 0.374760458659E-020.374760458659E-02Fist/regtest-field/efield_md.inp
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Fist/regtest-gauss/g_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.002890736790409 0.0028907367904090001 0 0.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.0028907367904090.002890736790409 0.0028907367904090.002890736790409Fist/regtest-gauss/g_d.g_d.inp
Fist/regtest-gauss/g_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686 0.0016761173566860.001676117356686Fist/regtest-gauss/g_d.p_d.inp
Fist/regtest-gauss/gc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.195304427242750 -0.19530442724274999 0 -0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750-0.195304427242750 -0.195304427242750-0.195304427242750Fist/regtest-gauss/gc_.gcd.inp
Fist/regtest-gauss/gc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.240496263356153 -0.24049626335615201 0 -0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152-0.240496263356152 -0.240496263356152-0.240496263356152Fist/regtest-gauss/gc_.gq_.inp
Fist/regtest-gauss/gc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862 -0.186788602367862-0.186788602367862Fist/regtest-gauss/gc_.pcd.inp
Fist/regtest-gauss/gcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.237489897094127 -0.23748989709412699 0 -0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127-0.237489897094127 -0.237489897094127-0.237489897094127Fist/regtest-gauss/gcd.gcd.inp
Fist/regtest-gauss/gcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400 -0.210803365501400-0.210803365501400Fist/regtest-gauss/gcd.pcd.inp
Fist/regtest-gauss/gss-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.141427140569007 -0.14142714056900699 0 -0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007-0.141427140569007 -0.141427140569007-0.141427140569007Fist/regtest-gauss/gss-gss.inp
Fist/regtest-gauss/gss-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.178953914220066 -0.17895391422006601 0 -0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066-0.178953914220066 -0.178953914220066-0.178953914220066Fist/regtest-gauss/gss-gsscs.inp
Fist/regtest-gauss/gss-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.166636417376163 -0.166636417376163 0 -0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163-0.166636417376163 -0.166636417376163-0.166636417376163Fist/regtest-gauss/gss-pntcs.inp
Fist/regtest-gauss/gsscs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.157193249321371 -0.15719324932137099 0 -0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371-0.157193249321371 -0.157193249321371-0.157193249321371Fist/regtest-gauss/gsscs-gsscs.inp
Fist/regtest-gauss/p_d.g_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.001676117356686 0.0016761173566859999 0 0.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.0016761173566860.001676117356686 0.0016761173566860.001676117356686Fist/regtest-gauss/p_d.g_d.inp
Fist/regtest-gauss/p_d.p_d.inp 11 1.0e-14 0.0e+00 1.0e+00 0.003912081049702 0.0039120810497019999 0 0.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.0039120810497020.003912081049702 0.0039120810497020.003912081049702Fist/regtest-gauss/p_d.p_d.inp
Fist/regtest-gauss/pc_.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.186788602367862 -0.18678860236786199 0 -0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862-0.186788602367862 -0.186788602367862-0.186788602367862Fist/regtest-gauss/pc_.gcd.inp
Fist/regtest-gauss/pc_.gq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.212546527552354 -0.21254652755235401 0 -0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354-0.212546527552354 -0.212546527552354-0.212546527552354Fist/regtest-gauss/pc_.gq_.inp
Fist/regtest-gauss/pc_.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.190337985083343 -0.19033798508334299 0 -0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343-0.190337985083343 -0.190337985083343-0.190337985083343Fist/regtest-gauss/pc_.pcd.inp
Fist/regtest-gauss/pc_.pq_.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.251871329336476 -0.25187132933647599 0 -0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476-0.251871329336476 -0.251871329336476-0.251871329336476Fist/regtest-gauss/pc_.pq_.inp
Fist/regtest-gauss/pcd.gcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.210803365501400 -0.2108033655014 0 -0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400-0.210803365501400 -0.210803365501400-0.210803365501400Fist/regtest-gauss/pcd.gcd.inp
Fist/regtest-gauss/pcd.pcd.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.247802765044786 -0.24780276504478599 0 -0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786-0.247802765044786 -0.247802765044786-0.247802765044786Fist/regtest-gauss/pcd.pcd.inp
Fist/regtest-gauss/pnt-gss.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.191065289715061 -0.19106528971506101 0 -0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061-0.191065289715061 -0.191065289715061-0.191065289715061Fist/regtest-gauss/pnt-gss.inp
Fist/regtest-gauss/pnt-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.213789292944910 -0.21378929294491 0 -0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910-0.213789292944910 -0.213789292944910-0.213789292944910Fist/regtest-gauss/pnt-gsscs.inp
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Fist/regtest-gauss/pnt-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206857725628395 -0.20685772562839499 0 -0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395-0.206857725628395 -0.206857725628395-0.206857725628395Fist/regtest-gauss/pnt-pntcs.inp
Fist/regtest-gauss/pntcs-gsscs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.206348926910702 -0.206348926910702 0 -0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702-0.206348926910702 -0.206348926910702-0.206348926910702Fist/regtest-gauss/pntcs-gsscs.inp
Fist/regtest-gauss/pntcs-pntcs.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.202570939121215 -0.20257093912121499 0 -0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215-0.202570939121215 -0.202570939121215-0.202570939121215Fist/regtest-gauss/pntcs-pntcs.inp
Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 4.8e-15 1.0e+00 -35.644084174653557 -35.644084174653628 0 -35.644084174653486-35.644084174653536-35.644084174653486-35.644084174653528-35.644084174653557-35.644084174653564-35.644084174653663-35.644084174653706-35.644084174653699-35.644084174653770-35.644084174653713-35.644084174653685-35.644084174653699-35.644084174653798-35.644084174653500-35.644084174653585-35.644084174653628-35.644084174653742 -35.644084174653457-35.644084174653713Fist/regtest-opt/cell_opt_bfgs_geo_opt_bfgs.inp
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Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1.0e-11 7.7e-14 1.3e+02 -35.644084203937524 -35.64408420393891 0 -35.644084203937894-35.644084203938647-35.644084203939350-35.644084203938469-35.644084203937986-35.644084203939272-35.644084203938910-35.644084203938434-35.644084203939947-35.644084203939016-35.644084203936160-35.644084203938768-35.644084203938142-35.644084203939158-35.644084203938924-35.644084203939300-35.644084203938448-35.644084203937531 -35.644084203939904-35.644084203939414Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 2.8e-10 7.2e+00 -35.644084203808582 -35.644084204795028 0 -35.644084203102665-35.644084203914176-35.644084204856455-35.644084204937130-35.644084204968856-35.644084204606798-35.644084205253165-35.644084204941599-35.644084204795028-35.644084194924396-35.644084205183660-35.644084195635791-35.644084205006799-35.644084204354378-35.644084205401612-35.644084203234961-35.644084204083676-35.644084196630772 -35.644084205412547-35.644084203205693Fist/regtest-opt/cell_opt_cg_2pnt_geo_opt_lbfgs.inp
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Fist/regtest-opt/cell_opt_constraint_xy.inp 11 1.0e-10 6.0e-13 1.7e+02 -1210.460826328278017 -1210.4608263283567 0 -1210.460826328226858-1210.460826328178655-1210.460826328303028-1210.460826328424446-1210.460826328356688-1210.460826328313715-1210.460826328079065-1210.460826328276880-1210.460826328826670-1210.460826328441954-1210.460826328334633-1210.460826328938083-1210.460826328613393-1210.460826329088150-1210.460826328414896-1210.460826328888743-1210.460826328876465-1210.460826328279609 -1210.460826328136363-1210.460826328739586Fist/regtest-opt/cell_opt_constraint_xy.inp
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Fist/regtest-opt/cell_opt_direct_bfgs.inp 11 1.0e-14 3.6e-15 1.0e+00 -35.644084205321462 -35.644084205321576 0 -35.644084205321448-35.644084205321633-35.644084205321604-35.644084205321590-35.644084205321548-35.644084205321619-35.644084205321661-35.644084205321477-35.644084205321519-35.644084205321512-35.644084205321526-35.644084205321519-35.644084205321498-35.644084205321576-35.644084205321604-35.644084205321654-35.644084205321668-35.644084205321491 -35.644084205321583-35.644084205321562Fist/regtest-opt/cell_opt_direct_bfgs.inp
Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp 11 1.0e-14 5.2e-15 1.0e+00 -35.644084205340675 -35.644084205340718 0 -35.644084205340647-35.644084205340718-35.644084205340569-35.644084205340683-35.644084205340675-35.644084205340683-35.644084205340747-35.644084205340718-35.644084205340832-35.644084205340903-35.644084205340839-35.644084205340889-35.644084205340711-35.644084205340796-35.644084205340675-35.644084205340732-35.644084205340761-35.644084205340747 -35.644084205340690-35.644084205340647Fist/regtest-opt/cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cell_opt_direct_cg_gold.inp 11 2.0e-14 3.6e-15 2.0e+00 -35.644084195146633 -35.644084195146682 0 -35.644084195146633-35.644084195146668-35.644084195146654-35.644084195146682-35.644084195146718-35.644084195146640-35.644084195146803-35.644084195146654-35.644084195146775-35.644084195146682-35.644084195146618-35.644084195146576-35.644084195146625-35.644084195146718-35.644084195146618-35.644084195146810-35.644084195146718-35.644084195146796 -35.644084195146732-35.644084195146796Fist/regtest-opt/cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cell_opt_direct_lbfgs.inp 11 1.0e-11 4.2e-12 2.4e+00 -35.644084204213243 -35.644084204248387 0 -35.644084204248387-35.644084204106520-35.644084204099066-35.644084204265233-35.644084204265106-35.644084204264772-35.644084204264061-35.644084204246376-35.644084204215609-35.644084204264367-35.644084204250504-35.644084204259897-35.644084204204823-35.644084204222168-35.644084204200077-35.644084204264786-35.644084204214842-35.644084204216718 -35.644084204265283-35.644084204257624Fist/regtest-opt/cell_opt_direct_lbfgs.inp
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Fist/regtest-opt/cell_sym_hexagonal.inp 11 4.0e-09 8.6e-11 4.7e+01 -129.05206532770148 -129.05206532982899 0 -129.052065335018597-129.052065330728567-129.052065322698667-129.052065325978418-129.052065328270146-129.052065335514726-129.052065325833468-129.052065332525899-129.052065335678435-129.052065333712136-129.052065329828991-129.052065334652525-129.052065327861072-129.052065327049348-129.052065334057147-129.052065328418621-129.052065330001568-129.052065327100422 -129.052065318845564-129.052065340927300Fist/regtest-opt/cell_sym_hexagonal.inp
Fist/regtest-opt/cell_sym_monoclinic.inp 11 3.0e-09 7.3e-10 4.1e+00 -129.28637033131494 -129.28637031812909 0 -129.286370290448701-129.286370327280252-129.286370298358491-129.286370318129087-129.286370331309882-129.286370223810621-129.286370301880822-129.286370281437712-129.286370338428554-129.286370346429123-129.286370346579133-129.286370296675045-129.286370362797101-129.286370345061869-129.286370297655850-129.286370332561063-129.286370280912394-129.286370297745520 -129.286370337215317-129.286370305914829Fist/regtest-opt/cell_sym_monoclinic.inp
Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp 11 3.0e-09 9.3e-13 3.2e+03 -129.23692670296523 -129.23692670286491 0 -129.236926702920726-129.236926702864906-129.236926702938632-129.236926702904327-129.236926702910807-129.236926702924791-129.236926702933204-129.236926702779556-129.236926702841657-129.236926702812440-129.236926702788281-129.236926702744768-129.236926702827532-129.236926702757529-129.236926702902508-129.236926702926439-129.236926702893612-129.236926702808347 -129.236926702949290-129.236926702824007Fist/regtest-opt/cell_sym_monoclinic_gamma_ab.inp
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Fist/regtest-opt/cell_sym_orthorhombic.inp 11 1.0e-11 7.0e-12 1.4e+00 -129.28636945323004 -129.28636945348003 0 -129.286369453752854-129.286369453583745-129.286369453705049-129.286369453614469-129.286369453687030-129.286369453595199-129.286369453480035-129.286369452984729-129.286369452588303-129.286369452821532-129.286369452782594-129.286369452645488-129.286369452578072-129.286369452579635-129.286369453604436-129.286369453604124-129.286369453573087-129.286369453119988 -129.286369453629675-129.286369453100860Fist/regtest-opt/cell_sym_orthorhombic.inp
Fist/regtest-opt/cell_sym_rhombohedral.inp 11 1.0e-13 8.7e-14 1.2e+00 -129.03437105082563 -129.03437105082867 0 -129.034371050828668-129.034371050829719-129.034371050829947-129.034371050829435-129.034371050827815-129.034371050829463-129.034371050829208-129.034371050817469-129.034371050820113-129.034371050824092-129.034371050823466-129.034371050822870-129.034371050826309-129.034371050825143-129.034371050829179-129.034371050828838-129.034371050829321-129.034371050820909 -129.034371050831453-129.034371050821733Fist/regtest-opt/cell_sym_rhombohedral.inp
Fist/regtest-opt/cell_sym_tetragonal.inp 11 2.0e-09 9.6e-10 2.1e+00 -129.2369243617301 -129.23692436530445 0 -129.236924365304446-129.236924364348454-129.236924330573089-129.236924329162008-129.236924330387239-129.236924333138518-129.236924353593196-129.236924485054715-129.236924461659441-129.236924458758835-129.236924448635108-129.236924487574612-129.236924489492452-129.236924441665167-129.236924321509292-129.236924315062993-129.236924362936662-129.236924467528468 -129.236924374202971-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal.inp
Fist/regtest-opt/cell_sym_tetragonal_ab.inp 11 2.0e-09 9.9e-10 2.0e+00 -129.2369243617301 -129.23692437244932 0 -129.236924362604839-129.236924360724117-129.236924337041614-129.236924325199169-129.236924332899832-129.236924333138518-129.236924346068065-129.236924485054715-129.236924466585435-129.236924455988685-129.236924501030813-129.236924426547148-129.236924456529806-129.236924462309105-129.236924340890369-129.236924372449323-129.236924353397143-129.236924467528468 -129.236924374202971-129.236924444425256Fist/regtest-opt/cell_sym_tetragonal_ab.inp
Fist/regtest-opt/cell_sym_tetragonal_ac.inp 11 2.0e-08 7.8e-09 2.6e+00 -129.22195126442756 -129.22195128232326 0 -129.221951287086938-129.221951278519953-129.221951279413503-129.221951288243673-129.221951282323261-129.221950279054965-129.221951288971013-129.221951279392016-129.221950279000794-129.221951288214200-129.221951290584116-129.221951290301519-129.221951274071984-129.221951293273605-129.221951286026126-129.221951287442806-129.221951279660516-129.221951280685744 -129.221951269888592-129.221951293662414Fist/regtest-opt/cell_sym_tetragonal_ac.inp
Fist/regtest-opt/cell_sym_tetragonal_bc.inp 11 1.0e-13 4.1e-14 2.5e+00 -129.12318608682179 -129.12318608682153 0 -129.123186086823182-129.123186086819288-129.123186086823068-129.123186086818976-129.123186086821420-129.123186086817554-129.123186086823324-129.123186086818208-129.123186086825285-129.123186086826564-129.123186086826536-129.123186086821534-129.123186086820226-129.123186086825314-129.123186086822386-129.123186086819885-129.123186086816304-129.123186086826053 -129.123186086819146-129.123186086823921Fist/regtest-opt/cell_sym_tetragonal_bc.inp
Fist/regtest-opt/cell_sym_triclinic.inp 11 2.0e-09 8.4e-10 2.4e+00 -129.28637032103501 -129.28637031337939 0 -129.286370313379393-129.286370302343528-129.286370350486322-129.286370319356450-129.286370204657402-129.286370226367836-129.286370318702950-129.286370329412875-129.286370281008402-129.286370339474786-129.286370318772015-129.286370294939132-129.286370301129608-129.286370338759809-129.286370369722903-129.286370300051743-129.286370305711330-129.286370337374848 -129.286370322639556-129.286370305491175Fist/regtest-opt/cell_sym_triclinic.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0e-14 1.7e-15 1.0e+00 -34.187394923767854 -34.187394923767869 0 -34.187394923767854-34.187394923767854-34.187394923767869-34.187394923767854-34.187394923767854-34.187394923767854-34.187394923767862-34.187394923767897-34.187394923767918-34.187394923767911-34.187394923767890-34.187394923767911-34.187394923767911-34.187394923767911-34.187394923767854-34.187394923767847-34.187394923767862-34.187394923767926 -34.187394923767854-34.187394923767911Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2.0e-08 9.4e-09 2.1e+00 -34.187395701823966 -34.187395721365661 0 -34.187395701723510-34.187395701754902-34.187395694412601-34.187395701663597-34.187395704202693-34.187395400491972-34.187395712351822-34.187395826147267-34.187395822176562-34.187395710292975-34.187395850501353-34.187395759163714-34.187395759860763-34.187395732880169-34.187395721365661-34.187395705775685-34.187395732835419-34.187395823888139 -34.187395702698112-34.187395757986557Fist/regtest-opt/cs_cell_opt_bfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2.0e-12 1.3e-12 1.5e+00 -34.187395859433593 -34.187395859430048 0 -34.187395859430048-34.187395859426353-34.187395859431945-34.187395859435455-34.187395859425934-34.187395859426083-34.187395859435959-34.187395859426928-34.187395859451968-34.187395859429479-34.187395859425251-34.187395859432435-34.187395859435107-34.187395859435767-34.187395859440691-34.187395859435959-34.187395859426658-34.187395859426509 -34.187395859426090-34.187395859475323Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2.0e-09 5.7e-10 3.5e+00 -34.187395863249009 -34.187395863800518 0 -34.187395853316467-34.187395865908407-34.187395863800518-34.187395844301918-34.187395866659813-34.187395862493197-34.187395845868323-34.187395866771936-34.187395866690935-34.187395865205310-34.187395852230409-34.187395864360433-34.187395862766202-34.187395864478709-34.187395863692444-34.187395861297560-34.187395858436361-34.187395866761541 -34.187395865820903-34.187395856383638Fist/regtest-opt/cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp 11 1.0e-14 3.1e-15 1.0e+00 -34.187395867233498 -34.187395867233505 0 -34.187395867233512-34.187395867233519-34.187395867233526-34.187395867233533-34.187395867233526-34.187395867233505-34.187395867233505-34.187395867233434-34.187395867233462-34.187395867233441-34.187395867233434-34.187395867233427-34.187395867233441-34.187395867233434-34.187395867233526-34.187395867233512-34.187395867233505-34.187395867233398 -34.187395867233519-34.187395867233434Fist/regtest-opt/cs_cell_opt_direct_bfgs.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.187395869049013 -34.187395869049027 0 -34.187395869049027-34.187395869049034-34.187395869049041-34.187395869049034-34.187395869049041-34.187395869049041-34.187395869049020-34.187395869049006-34.187395869049027-34.187395869049006-34.187395869049006-34.187395869049013-34.187395869049006-34.187395869049027-34.187395869049034-34.187395869049034-34.187395869049013-34.187395869048991 -34.187395869049055-34.187395869048949Fist/regtest-opt/cs_cell_opt_direct_cg_2pnt.inp
Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp 11 5.0e-11 2.4e-11 2.1e+00 -34.187395868578747 -34.18739586939126 0 -34.187395869391345-34.187395869391281-34.187395869392120-34.187395868578776-34.187395869391530-34.187395868578641-34.187395868578783-34.187395869390173-34.187395869392518-34.187395869389768-34.187395869391260-34.187395868578768-34.187395869392610-34.187395868578783-34.187395868578818-34.187395869391281-34.187395869391338-34.187395869391466 -34.187395868578641-34.187395869392546Fist/regtest-opt/cs_cell_opt_direct_cg_gold.inp
Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp 11 1.0e-14 2.7e-15 1.0e+00 -34.18739586621215 -34.187395866212178 0 -34.187395866212192-34.187395866212192-34.187395866212150-34.187395866212150-34.187395866212199-34.187395866212178-34.187395866212206-34.187395866212100-34.187395866212164-34.187395866212249-34.187395866212142-34.187395866212093-34.187395866212107-34.187395866212086-34.187395866212206-34.187395866212178-34.187395866212114-34.187395866212114 -34.187395866212221-34.187395866212185Fist/regtest-opt/cs_cell_opt_direct_lbfgs.inp
Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4.0e-09 1.2e-09 3.4e+00 -34.187395819688689 -34.187395819092757 0 -34.187395833842835-34.187395801750540-34.187395784081730-34.187395805677710-34.187395829094534-34.187395778916525-34.187395817790886-34.187395835932264-34.187395778808835-34.187395823926650-34.187395819799619-34.187395833845244-34.187395835832042-34.187395835106329-34.187395817865450-34.187395819092757-34.187395818765502-34.187395835881006 -34.187395782490263-34.187395783090857Fist/regtest-opt/cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
Fist/regtest-opt/cs_geo_opt_bfgs.inp 11 1.0e-14 1.9e-15 1.0e+00 -34.165775691654950 -34.165775691654964 0 -34.165775691654936-34.165775691654957-34.165775691654957-34.165775691654964-34.165775691654950-34.165775691654943-34.165775691654964-34.165775691655007-34.165775691655014-34.165775691655028-34.165775691655014-34.165775691655014-34.165775691655000-34.165775691654993-34.165775691654950-34.165775691654950-34.165775691654964-34.165775691655007 -34.165775691654943-34.165775691655028Fist/regtest-opt/cs_geo_opt_bfgs.inp
Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp 11 2.0e-14 5.0e-15 2.0e+00 -34.165775860241943 -34.165775860241943 0 -34.165775860241965-34.165775860241901-34.165775860241929-34.165775860241936-34.165775860241880-34.165775860241922-34.165775860241943-34.165775860242114-34.165775860241915-34.165775860242078-34.165775860242043-34.165775860242071-34.165775860242057-34.165775860241951-34.165775860241887-34.165775860241972-34.165775860241901-34.165775860241958 -34.165775860241922-34.165775860241943Fist/regtest-opt/cs_geo_opt_cg_2pnt.inp
Fist/regtest-opt/cs_geo_opt_cg_fit.inp 11 1.0e-11 1.9e-15 1.0e+03 -34.165775838192260 -34.165775838192282 0 -34.165775838192275-34.165775838192260-34.165775838192282-34.165775838192268-34.165775838192218-34.165775838192239-34.165775838192253-34.165775838192303-34.165775838192282-34.165775838192332-34.165775838192310-34.165775838192296-34.165775838192317-34.165775838192310-34.165775838192239-34.165775838192296-34.165775838192282-34.165775838192310 -34.165775838192282-34.165775838192268Fist/regtest-opt/cs_geo_opt_cg_fit.inp
Fist/regtest-opt/cs_geo_opt_cg_gold.inp 11 1.0e-14 2.1e-15 1.0e+00 -34.165775835825670 -34.165775835825684 0 -34.165775835825677-34.165775835825670-34.165775835825691-34.165775835825698-34.165775835825713-34.165775835825713-34.165775835825706-34.165775835825720-34.165775835825755-34.165775835825670-34.165775835825755-34.165775835825663-34.165775835825713-34.165775835825684-34.165775835825663-34.165775835825663-34.165775835825670-34.165775835825656 -34.165775835825713-34.165775835825684Fist/regtest-opt/cs_geo_opt_cg_gold.inp
Fist/regtest-opt/cs_geo_opt_lbfgs.inp 11 1.0e-14 2.3e-15 1.0e+00 -34.165775670048319 -34.165775670048305 0 -34.165775670048298-34.165775670048284-34.165775670048298-34.165775670048255-34.165775670048319-34.165775670048276-34.165775670048255-34.165775670048362-34.165775670048248-34.165775670048369-34.165775670048305-34.165775670048376-34.165775670048284-34.165775670048319-34.165775670048319-34.165775670048291-34.165775670048291-34.165775670048383 -34.165775670048319-34.165775670048362Fist/regtest-opt/cs_geo_opt_lbfgs.inp
Fist/regtest-opt/geo_opt_bfgs.inp 11 1.0e-14 2.2e-15 1.0e+00 -35.282422070543703 -35.282422070543703 0 -35.282422070543745-35.282422070543696-35.282422070543667-35.282422070543710-35.282422070543717-35.282422070543724-35.282422070543738-35.282422070543646-35.282422070543696-35.282422070543710-35.282422070543689-35.282422070543625-35.282422070543653-35.282422070543710-35.282422070543703-35.282422070543731-35.282422070543760-35.282422070543696 -35.282422070543667-35.282422070543632Fist/regtest-opt/geo_opt_bfgs.inp
Fist/regtest-opt/geo_opt_cg_2pnt.inp 11 2.0e-14 4.8e-15 2.0e+00 -35.282422123859703 -35.282422123859675 0 -35.282422123859668-35.282422123859675-35.282422123859675-35.282422123859689-35.282422123859682-35.282422123859661-35.282422123859632-35.282422123859583-35.282422123859767-35.282422123859831-35.282422123859845-35.282422123859703-35.282422123859618-35.282422123859625-35.282422123859561-35.282422123859675-35.282422123859668-35.282422123859590 -35.282422123859611-35.282422123859774Fist/regtest-opt/geo_opt_cg_2pnt.inp
Fist/regtest-opt/geo_opt_cg_fit.inp 11 1.0e-12 3.6e-15 1.0e+02 -35.2824221258401 -35.2824221258401 0 -35.282422125840156-35.282422125840107-35.282422125840100-35.282422125840128-35.282422125840128-35.282422125840156-35.282422125840128-35.282422125839986-35.282422125840050-35.282422125839972-35.282422125840029-35.282422125840029-35.282422125840007-35.282422125840021-35.282422125840114-35.282422125840142-35.282422125840156-35.282422125840071 -35.282422125840093-35.282422125840000Fist/regtest-opt/geo_opt_cg_fit.inp
Fist/regtest-opt/geo_opt_cg_gold.inp 11 1.0e-14 4.8e-15 1.0e+00 -35.282422125930793 -35.282422125930736 0 -35.282422125930701-35.282422125930715-35.282422125930694-35.282422125930736-35.282422125930729-35.282422125930701-35.282422125930736-35.282422125930836-35.282422125930850-35.282422125930829-35.282422125930907-35.282422125930907-35.282422125930815-35.282422125930829-35.282422125930694-35.282422125930722-35.282422125930772-35.282422125930871 -35.282422125930694-35.282422125930857Fist/regtest-opt/geo_opt_cg_gold.inp
Fist/regtest-opt/geo_opt_lbfgs.inp 11 1.0e-14 1.2e-15 1.0e+00 -35.282422125160856 -35.28242212516092 0 -35.282422125160885-35.282422125160878-35.282422125160892-35.282422125160906-35.282422125160913-35.282422125160906-35.282422125160942-35.282422125160956-35.282422125160920-35.282422125160920-35.282422125160934-35.282422125160906-35.282422125160920-35.282422125160920-35.282422125160920-35.282422125160920-35.282422125160934-35.282422125160934 -35.282422125160885-35.282422125160920Fist/regtest-opt/geo_opt_lbfgs.inp
Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp 11 1.0e-08 5.2e-15 1.0e+06 -136.663104867266583 -136.66310486726624 0 -136.663104867266242-136.663104867265957-136.663104867266753-136.663104867265929-136.663104867266128-136.663104867265730-136.663104867266298-136.663104867265730-136.663104867266469-136.663104867266412-136.663104867266355-136.663104867266128-136.663104867266753-136.663104867266668-136.663104867265844-136.663104867266384-136.663104867266583-136.663104867266242 -136.663104867265531-136.663104867266725Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp
Fist/regtest-plumed2/water.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.000549916245559 -0.00054991624555900001 0 -0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559-0.000549916245559-0.000549916245559 -0.000549916245559-0.000549916245559 -0.000549916245559 Fist/regtest-plumed2/water.inp
Fist/regtest-pol/H2O-dimer-dangchang.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707149464407E-02 -0.0070714946440699998 0 -0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02-0.707149464407E-02 -0.707149464407E-02-0.707149464407E-02Fist/regtest-pol/H2O-dimer-dangchang.inp
Fist/regtest-pol/H2OandI-dangchang.inp 2 8.0e-12 3.8e-12 2.1e+00 -2.64972264736 -2.64972264736 0 -0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264737E+01-0.264972264736E+01-0.264972264736E+01-0.264972264736E+01-0.264972264737E+01 -0.264972264736E+01-0.264972264737E+01Fist/regtest-pol/H2OandI-dangchang.inp
Fist/regtest-pol/deca_cg.inp 11 1.0e-14 1.4e-15 1.0e+00 -0.710872118265617 -0.71087211826561703 0 -0.710872118265618-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265617-0.710872118265618-0.710872118265617-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265616-0.710872118265617-0.710872118265617-0.710872118265617-0.710872118265616 -0.710872118265618-0.710872118265616Fist/regtest-pol/deca_cg.inp
Fist/regtest-pol/deca_sc.inp 11 2.0e-14 1.2e-14 1.7e+00 -0.25277947127245998 -0.25277947127245698 0 -0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272460-0.252779471272457-0.252779471272457-0.252779471272457-0.252779471272459 -0.252779471272457-0.252779471272460Fist/regtest-pol/deca_sc.inp
Fist/regtest-pol/ethanol_cg.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428773621 -0.092377428773620998 0 -0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621-0.092377428773621 -0.092377428773621-0.092377428773621Fist/regtest-pol/ethanol_cg.inp
Fist/regtest-pol/ethanol_sc.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.092377428770884 -0.092377428770883993 0 -0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884-0.092377428770884 -0.092377428770884-0.092377428770884Fist/regtest-pol/ethanol_sc.inp
Fist/regtest-pol/fli_small1.inp 11 1.0e-14 0.0e+00 1.0e+00 1.310083443876858 1.310083443876858 0 1.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.3100834438768581.310083443876858 1.3100834438768581.310083443876858Fist/regtest-pol/fli_small1.inp
Fist/regtest-pol/fli_small2.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.280532103030175 -0.28053210303017501 0 -0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175-0.280532103030175 -0.280532103030175-0.280532103030175Fist/regtest-pol/fli_small2.inp
Fist/regtest-pol/fli_small3.inp 11 1.0e-14 0.0e+00 1.0e+00 -0.204261021617205 -0.204261021617205 0 -0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205-0.204261021617205 -0.204261021617205-0.204261021617205Fist/regtest-pol/fli_small3.inp
Fist/regtest-pol/flibe.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.117512040363E+01 -1.17512040363 0 -0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01-0.117512040363E+01 -0.117512040363E+01-0.117512040363E+01Fist/regtest-pol/flibe.inp
Fist/regtest-pol/nacl_cg.inp 11 6.0e-14 3.1e-14 2.0e+00 -160.30385418395463 -160.30385418395474 0 -160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954797-160.303854183954741-160.303854183949824-160.303854183949824-160.303854183949824-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183949881-160.303854183954741-160.303854183954741-160.303854183954741-160.303854183949824 -160.303854183954797-160.303854183949881Fist/regtest-pol/nacl_cg.inp
Fist/regtest-pol/nacl_sc.inp 11 3.0e-14 1.7e-14 1.7e+00 -160.30385418386331 -160.30385418386408 0 -160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183861347-160.303854183864075-160.303854183864075-160.303854183864075-160.303854183861290 -160.303854183864075-160.303854183861347Fist/regtest-pol/nacl_sc.inp
Fist/regtest-pol/quartz_cg.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625643E+02 11.0910625643 0 0.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+020.110910625643E+02 0.110910625643E+020.110910625643E+02Fist/regtest-pol/quartz_cg.inp
Fist/regtest-pol/quartz_sc.inp 2 1.0e-14 0.0e+00 1.0e+00 0.110910625668E+02 11.0910625668 0 0.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+020.110910625668E+02 0.110910625668E+020.110910625668E+02Fist/regtest-pol/quartz_sc.inp
Fist/regtest-quip/Quip_Cu_LJ.inp 11 1.0e-14 0.0e+00 1.0e+00 1232949.871903293998912 1232949.871903294 0 1232949.8719032939989121232949.8719032939989121232949.8719032939989121232949.871903293998912 1232949.8719032939989121232949.871903293998912 1232949.871903293998912 Fist/regtest-quip/Quip_Cu_LJ.inp
LIBTEST/dbcsr_blocks_01.inp 58 1.0e-14 1.8e-16 1.0e+00 20978908949.261906 20978908949.261906 0 20978908949.26190920978908949.261920978908949.26190620978908949.26190620978908949.26190920978908949.26190620978908949.26190920978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190620978908949.26190920978908949.26190920978908949.261906 20978908949.26190620978908949.261906LIBTEST/dbcsr_blocks_01.inp
LIBTEST/dbcsr_blocks_02.inp 58 1.0e-14 2.0e-15 1.0e+00 21229174127.238159 21229174127.238159 0 21229174127.23815521229174127.238221229174127.23815921229174127.23815921229174127.23815521229174127.23815921229174127.23815521229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815921229174127.23815521229174127.23815521229174127.23815521229174127.238159 21229174127.23815921229174127.238159LIBTEST/dbcsr_blocks_02.inp
LIBTEST/dbcsr_blocks_03.inp 58 1.0e-14 1.4e-15 1.0e+00 21561533688.640675 21561533688.640671 0 21561533688.64067121561533688.640721561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067121561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067521561533688.64067121561533688.64067121561533688.64067121561533688.640671 21561533688.64067121561533688.640671LIBTEST/dbcsr_blocks_03.inp
LIBTEST/dbcsr_blocks_04.inp 58 1.0e-14 2.0e-15 1.0e+00 21304439095.77774 21304439095.77774 0 21304439095.77774021304439095.777721304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.77774021304439095.777740 21304439095.77774021304439095.777740LIBTEST/dbcsr_blocks_04.inp
LIBTEST/dbcsr_blocks_05.inp 58 1.0e-14 1.8e-15 1.0e+00 21455488291.450737 21455488291.450737 0 21455488291.45073721455488291.450721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.45073721455488291.450737 21455488291.45073721455488291.450737LIBTEST/dbcsr_blocks_05.inp
LIBTEST/dbcsr_order_N.inp 58 1.0e-14 6.5e-15 1.0e+00 1910924.8949438382 1910924.8949438382 0 1910924.89494383821910924.894943841910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494383821910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494382591910924.89494383821910924.89494383821910924.89494383821910924.8949438259 1910924.89494383821910924.8949438259LIBTEST/dbcsr_order_N.inp
LIBTEST/dbcsr_types_01.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.29241335272584373.29241335LIBTEST/dbcsr_types_01.inp
LIBTEST/dbcsr_types_02.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.29241335272584373.29241335LIBTEST/dbcsr_types_02.inp
LIBTEST/dbcsr_types_03.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.29241335272584373.29241335LIBTEST/dbcsr_types_03.inp
LIBTEST/dbcsr_types_04.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.29241335272584373.29241335LIBTEST/dbcsr_types_04.inp
LIBTEST/dbcsr_types_05.inp 58 1.0e-14 1.3e-15 1.0e+00 272584373.29241335 272584373.29241335 0 272584373.29241335272584373.292413272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241335272584373.29241341 272584373.29241335272584373.29241335LIBTEST/dbcsr_types_05.inp
LIBTEST/grid_ref_backend_nonortho.inp 1 5.0e-13 2.9e-13 1.7e+00 -18.04976254476928 -18.04976254477414 0 -18.04976254477365-18.04976254477143-18.04976254477582-18.04976254477479-18.04976254477256-18.04976254477319-18.04976254477360-18.04976254477480-18.04976254477435-18.04976254477504-18.04976254477507-18.04976254477414-18.04976254477305-18.04976254477409-18.04976254477445-18.04976254477362-18.04976254477454-18.04976254477478 -18.04976254476884-18.04976254477310LIBTEST/grid_ref_backend_nonortho.inp
LIBTEST/grid_ref_backend_ortho.inp 1 2.0e-14 8.4e-16 2.0e+00 -21.04944231395059 -21.049442313950369 0 -21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395035-21.04944231395036-21.04944231395036-21.04944231395037-21.04944231395037-21.04944231395036-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395036-21.04944231395035 -21.04944231395036-21.04944231395036LIBTEST/grid_ref_backend_ortho.inp
LIBTEST/grid_validate_nonortho.inp 1 5.0e-13 2.8e-13 1.8e+00 -18.04976254476928 -18.049762544773881 0 -18.04976254477365-18.04976254477145-18.04976254477582-18.04976254477388-18.04976254477259-18.04976254477319-18.04976254477527-18.04976254477480-18.04976254477439-18.04976254477504-18.04976254477504-18.04976254477425-18.04976254476880-18.04976254477410-18.04976254477386-18.04976254477361-18.04976254477364-18.04976254477478 -18.04976254476884-18.04976254477310LIBTEST/grid_validate_nonortho.inp
LIBTEST/grid_validate_ortho.inp 1 2.0e-14 8.4e-16 2.0e+00 -21.04944231395059 -21.049442313950369 0 -21.04944231395036-21.04944231395036-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395035-21.04944231395037-21.04944231395036-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395037-21.04944231395036-21.04944231395038-21.04944231395037-21.04944231395036-21.04944231395035 -21.04944231395036-21.04944231395036LIBTEST/grid_validate_ortho.inp
MC/regtest/GEMC_NVT_box1.inp 6 1.0e-14 0.0e+00 1.0e+00 0.49803069 0.49803069 0 0.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.498030690.49803069 0.498030690.49803069MC/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 0.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.498265740.49826574 0.498265740.49826574MC/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 0.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.558722000.55872200 0.558722000.55872200MC/regtest/GEMC_swap_box1.inp
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NEB/regtest-1/2gly_EB-NEB.inp 10 2.0e-03 1.0e-03 1.9e+00 49.324084228911509 49.324084228912803 0 49.2731937038362249.3240842289128049.3240842289108049.2731937038339149.2731937038339149.3240842289144949.2731937038350649.3240842289144949.2731937038350649.3240842289143149.3240842289156049.3240842289156049.3240842289156049.3240842289156049.3240842289115849.2731937038350649.2731937038350649.32408422891447 49.2731937038314449.32408422891413NEB/regtest-1/2gly_EB-NEB.inp
NEB/regtest-1/2gly_IT-NEB.inp 10 7.0e-12 1.2e-12 5.6e+00 0.38518828458623 0.38518828458658 0 0.385188284586230.385188284587060.385188284586580.385188284586590.385188284586590.385188284586590.385188284586580.385188284586590.385188284586580.385188284586930.385188284586580.385188284586580.385188284586580.385188284586580.385188284586590.385188284586580.385188284586580.38518828458658 0.385188284586590.38518828458658NEB/regtest-1/2gly_IT-NEB.inp
NEB/regtest-2/2gly_DIIS-DNEB.inp 10 8.0e-12 1.7e-12 4.6e+00 -1.9198933736066299 -1.91989337360658 0 -1.91989337360663-1.91989337360662-1.91989337360664-1.91989337360566-1.91989337360566-1.91989337360982-1.91989337360657-1.91989337360982-1.91989337360658-1.91989337360428-1.91989337360325-1.91989337360324-1.91989337360326-1.91989337360326-1.91989337360665-1.91989337360659-1.91989337360657-1.91989337360982 -1.91989337360661-1.91989337360653NEB/regtest-2/2gly_DIIS-DNEB.inp
NEB/regtest-2/2gly_DIIS-NEB.inp 10 7.0e-12 3.5e-12 2.0e+00 -2.6272600252110601 -2.6272600252110498 0 -2.62726002521108-2.62726002521104-2.62726002521098-2.62726002521099-2.62726002521102-2.62726002520184-2.62726002521106-2.62726002520184-2.62726002521105-2.62726002522034-2.62726002522033-2.62726002522032-2.62726002522030-2.62726002522030-2.62726002521105-2.62726002521101-2.62726002521104-2.62726002520182 -2.62726002521105-2.62726002521114NEB/regtest-2/2gly_DIIS-NEB.inp
NEB/regtest-2/2gly_DIIS-OEP-NEB.inp 10 2.0e-10 2.1e-11 9.4e+00 -1.27851383602517 -1.27851383604438 0 -1.27851383602517-1.27851383607154-1.27851383604438-1.27851383604486-1.27851383604486-1.27851383604437-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383606358-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604438-1.27851383604437-1.27851383604438-1.27851383604438-1.27851383604437 -1.27851383604388-1.27851383604438NEB/regtest-2/2gly_DIIS-OEP-NEB.inp
NEB/regtest-2/2gly_DIIS-SD-2.inp 10 1.0e-08 4.0e-09 2.5e+00 -1.0649077579087201 -1.0649077579086601 0 -1.06490775819531-1.06490775762238-1.06490775790874-1.06490775790862-1.06490775790854-1.06490775790866-1.06490775360936-1.06490775790866-1.06490775360943-1.06490775750375-1.06490775790862-1.06490775790867-1.06490775790866-1.06490775790867-1.06490775486853-1.06490775360933-1.06490775360930-1.06490775790882 -1.06490775790866-1.06490775790871NEB/regtest-2/2gly_DIIS-SD-2.inp
NEB/regtest-2/2gly_DIIS-SD-NEB.inp 10 5.0e-10 1.2e-10 4.0e+00 -0.92697352461672 -0.92697352460280003 0 -0.92697352461673-0.92697352458878-0.92697352460280-0.92697352460281-0.92697352460280-0.92697352460279-0.92697352471837-0.92697352460279-0.92697352471838-0.92697352458296-0.92697352460278-0.92697352460278-0.92697352460278-0.92697352460278-0.92697352468452-0.92697352471837-0.92697352471837-0.92697352460276 -0.92697352460281-0.92697352460276NEB/regtest-2/2gly_DIIS-SD-NEB.inp
NEB/regtest-2/2gly_DIIS-SM.inp 10 1.0e-11 4.8e-13 2.1e+01 1.7582064129930699 1.75820641299356 0 1.758206412992711.758206412992941.758206412993561.758206412993561.758206412993561.758206412993691.758206412993561.758206412993691.758206412993561.758206412993571.758206412994281.758206412994281.758206412994281.758206412994281.758206412993161.758206412993561.758206412993561.75820641299369 1.758206412993571.75820641299355NEB/regtest-2/2gly_DIIS-SM.inp
NEB/regtest-3/2gly_IT-NEB-res.inp 10 7.0e-12 1.3e-12 5.5e+00 0.38518828458623 0.38518828458658 0 0.385188284586240.385188284587070.385188284586580.385188284586590.385188284586590.385188284586580.385188284586580.385188284586580.385188284586580.385188284586920.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.385188284586580.38518828458658 0.385188284586590.38518828458658NEB/regtest-3/2gly_IT-NEB-res.inp
NEB/regtest-3/2gly_IT-NEB.inp 10 4.0e-11 1.5e-12 2.7e+01 -0.25218198664331998 -0.25218198664306002 0 -0.25218198664332-0.25218198664269-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664280-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306-0.25218198664306 -0.25218198664306-0.25218198664306NEB/regtest-3/2gly_IT-NEB.inp
NEB/regtest-4/2gly_IT-NEB-CV-res.inp 10 5.0e-07 4.6e-10 1.1e+03 -1.79824935465504 -1.79824935455892 0 -1.79824935535028-1.79824935501281-1.79824935455892-1.79824935525759-1.79824935538388-1.79824935493042-1.79824935430708-1.79824935492524-1.79824935393581-1.79824935409848-1.79824935465429-1.79824935400184-1.79824935526599-1.79824935414999-1.79824935388981-1.79824935520322-1.79824935439378-1.79824935523049 -1.79824935433849-1.79824935430577NEB/regtest-4/2gly_IT-NEB-CV-res.inp
NEB/regtest-4/2gly_IT-NEB-CV.inp 10 1.0e-06 1.4e-10 7.0e+03 -1.7874528752835901 -1.78745287524476 0 -1.78745287548426-1.78745287540763-1.78745287528359-1.78745287543266-1.78745287548310-1.78745287537804-1.78745287521262-1.78745287524476-1.78745287499119-1.78745287503794-1.78745287517418-1.78745287501990-1.78745287533089-1.78745287505572-1.78745287511714-1.78745287543659-1.78745287524270-1.78745287532426 -1.78745287521748-1.78745287509865NEB/regtest-4/2gly_IT-NEB-CV.inp
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NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp 2 1.0e-14 0.0e+00 1.0e+00 0.375124124406E+04 3751.2412440600001 0 0.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+040.375124124406E+04 0.375124124406E+040.375124124406E+04NNP/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 3751.2421826700001 0 0.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+040.375124218267E+04 0.375124218267E+040.375124218267E+04NNP/regtest-1/H2O-64_NNP_MD.inp
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Pimd/regtest-1/h2o_pint_constraints_exact.inp 9 2.0e-14 4.6e-15 2.0e+00 2.8127812079331727E-003 0.002812781207933174 0 2.8127812079331805E-0032.812781207933180E-0032.8127812079331805E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331727E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331610E-0032.8127812079331740E-0032.8127812079331740E-0032.8127812079331727E-003 2.8127812079331727E-0032.8127812079331740E-003Pimd/regtest-1/h2o_pint_constraints_exact.inp
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Pimd/regtest-1/h2o_pint_exact_harm.inp 9 3.0e-14 6.4e-15 3.0e+00 2.8542777100474888E-003 0.0028542777100474962 0 2.8542777100474866E-0032.854277710047489E-0032.8542777100474866E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474888E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100475144E-0032.8542777100474962E-0032.8542777100474962E-0032.8542777100474888E-003 2.8542777100474888E-0032.8542777100474962E-003Pimd/regtest-1/h2o_pint_exact_harm.inp
Pimd/regtest-1/h2o_pint_fist_nose.inp 9 2.0e-14 6.3e-15 2.0e+00 1.0721132870718006E-002 0.010721132870718077 0 1.0721132870718009E-0021.072113287071807E-0021.0721132870718009E-0021.0721132870718070E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718063E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718041E-0021.0721132870718077E-0021.0721132870718077E-0021.0721132870718056E-002 1.0721132870718063E-0021.0721132870718077E-002Pimd/regtest-1/h2o_pint_fist_nose.inp
Pimd/regtest-1/h2o_pint_fist_nose_restart.inp 9 2.0e-14 5.2e-15 2.0e+00 1.0723685835629522E-002 0.010723685835629521 0 1.0723685835629493E-0021.072368583562948E-0021.0723685835629493E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629521E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629502E-0021.0723685835629465E-0021.0723685835629529E-0021.0723685835629529E-0021.0723685835629521E-002 1.0723685835629521E-0021.0723685835629529E-002Pimd/regtest-1/h2o_pint_fist_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nose.inp 9 1.0e-14 4.6e-15 1.0e+00 -17.129537082566628 -17.129537082566621 0 -17.129537082566628-17.1295370825667-17.129537082566589-17.129537082566639-17.129537082566667-17.129537082566628-17.129537082566603-17.129537082566621-17.129537082566575-17.129537082566596-17.129537082566561-17.129537082566568-17.129537082566603-17.129537082566639-17.129537082566628-17.129537082566639-17.129537082566596-17.129537082566589 -17.129537082566660-17.129537082566596Pimd/regtest-1/h2o_pint_qs_nose.inp
Pimd/regtest-1/h2o_pint_qs_nose_restart.inp 9 2.0e-09 6.6e-12 3.0e+02 -17.1295368929579 -17.129536882732651 0 -17.129536882732651-17.1295368827327-17.129536882732651-17.129536882732708-17.129536882732680-17.129536882732680-17.129536882732712-17.129536882619846-17.129536882619856-17.129536882619888-17.129536882619874-17.129536882619849-17.129536882619853-17.129536882619835-17.129536882732705-17.129536882732594-17.129536882732697-17.129536882619817 -17.129536882732687-17.129536882619867Pimd/regtest-1/h2o_pint_qs_nose_restart.inp
Pimd/regtest-1/h2o_pint_qs_nve.inp 9 1.0e-14 4.4e-15 1.0e+00 -17.137404051037059 -17.137404051037048 0 -17.137404051037048-17.1374040510371-17.137404051037009-17.137404051037045-17.137404051037088-17.137404051037052-17.137404051037073-17.137404051037066-17.137404051037045-17.137404051037016-17.137404051037056-17.137404051037031-17.137404051037123-17.137404051036995-17.137404051037048-17.137404051037041-17.137404051037016-17.137404051037080 -17.137404051036988-17.137404051037098Pimd/regtest-1/h2o_pint_qs_nve.inp
Pimd/regtest-1/h2o_pint_rpmd.inp 9 2.0e-14 2.6e-15 2.0e+00 1.1503487725277912E-002 0.011503487725277858 0 1.1503487725277851E-0021.150348772527786E-0021.1503487725277851E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277883E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277888E-0021.1503487725277858E-0021.1503487725277858E-0021.1503487725277883E-002 1.1503487725277883E-0021.1503487725277858E-002Pimd/regtest-1/h2o_pint_rpmd.inp
Pimd/regtest-1/he32_only.inp 40 2.0e-14 1.3e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954389E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544192E-005-2.1415575929544158E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544158E-005 -2.1415575929544138E-005-2.1415575929544179E-005Pimd/regtest-1/he32_only.inp
Pimd/regtest-1/he32_only_restart.inp 40 2.0e-13 1.2e-13 1.7e+00 -1.4377236656991897E-005 -1.4377236656991897e-05 0 -1.4377236656991880E-005-1.437723665699362E-005-1.4377236656991880E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991888E-005-1.4377236656991897E-005-1.4377236656991888E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991926E-005-1.4377236656991902E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991897E-005-1.4377236656991888E-005 -1.4377236656991880E-005-1.4377236656991926E-005Pimd/regtest-1/he32_only_restart.inp
Pimd/regtest-1/water-in-helium-lastforce.inp 9 1.0e-13 8.0e-14 1.3e+00 1.0708166830830485E-003 0.0010708166830830544 0 1.0708166830830596E-0031.070816683083071E-0031.0708166830830596E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830854E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830831400E-0031.0708166830830544E-0031.0708166830830544E-0031.0708166830830854E-003 1.0708166830830854E-0031.0708166830830544E-003Pimd/regtest-1/water-in-helium-lastforce.inp
Pimd/regtest-1/water-in-helium-restart.inp 9 1.0e-13 2.8e-14 3.5e+00 1.0716120146125518E-003 0.0010716120146125447 0 1.0716120146125410E-0031.071612014612575E-0031.0716120146125410E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125484E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125670E-0031.0716120146125447E-0031.0716120146125447E-0031.0716120146125484E-003 1.0716120146125484E-0031.0716120146125447E-003Pimd/regtest-1/water-in-helium-restart.inp
Pimd/regtest-1/water-in-helium.inp 9 7.0e-14 1.6e-14 4.3e+00 1.0717546824070511E-003 0.0010717546824070656 0 1.0717546824070623E-0031.071754682407083E-0031.0717546824070623E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070682E-0031.0717546824070656E-0031.0717546824070656E-0031.0717546824070656E-003 1.0717546824070656E-0031.0717546824070656E-003Pimd/regtest-1/water-in-helium.inp
Pimd/regtest-2/centroid_velocity_init.inp 9 1.0e-14 6.7e-16 1.0e+00 0.32999751991202331 0.3299975199120232 0 0.329997519912023310.3299975199120230.329997519912023310.329997519912023140.329997519912023140.329997519912023250.329997519912023200.329997519912023250.329997519912023200.329997519912023140.329997519912023140.329997519912023090.329997519912023090.329997519912023090.329997519912023090.329997519912023200.329997519912023200.32999751991202325 0.329997519912023250.32999751991202314Pimd/regtest-2/centroid_velocity_init.inp
Pimd/regtest-2/he32_density.inp 40 2.0e-14 1.3e-14 1.5e+00 -2.1415575929544138E-005 -2.1415575929544179e-05 0 -2.1415575929544138E-005-2.141557592954389E-005-2.1415575929544138E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544158E-005-2.1415575929544192E-005-2.1415575929544158E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544179E-005-2.1415575929544185E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544192E-005-2.1415575929544158E-005 -2.1415575929544138E-005-2.1415575929544179E-005Pimd/regtest-2/he32_density.inp
Pimd/regtest-2/he32_only_worm.inp 40 1.0e-11 6.6e-16 1.0e+03 3.2848032583585659E-004 0.00032848032583585626 0 3.2848032583585626E-0043.284803258358565E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-0043.2848032583585626E-004 3.2848032583585626E-0043.2848032583585626E-004Pimd/regtest-2/he32_only_worm.inp
Pimd/regtest-2/he32_only_worm_restart.inp 40 1.0e-11 1.7e-16 1.0e+03 3.1056893819001927E-004 0.00031056893819001905 0 3.1056893819001900E-0043.105689381900191E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001900E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001905E-0043.1056893819001900E-004 3.1056893819001900E-0043.1056893819001905E-004Pimd/regtest-2/he32_only_worm_restart.inp
Pimd/regtest-2/w512_pint_gle.inp 9 3.0e-13 4.7e-14 6.4e+00 -3.5646497002020765 -3.5646497002021662 0 -3.5646497002022692-3.56464970020227-3.5646497002021555-3.5646497002022657-3.5646497002022657-3.5646497002020938-3.5646497002021662-3.5646497002020938-3.5646497002021733-3.5646497002021449-3.5646497002022088-3.5646497002021773-3.5646497002021493-3.5646497002020001-3.5646497002021849-3.5646497002022515-3.5646497002022444-3.5646497002020956 -3.5646497002020774-3.5646497002020596Pimd/regtest-2/w512_pint_gle.inp
Pimd/regtest-2/w512_pint_nose.inp 9 8.0e-14 1.8e-14 4.5e+00 9.5780711530210407 9.5780711530210212 0 9.57807115302085079.578071153020939.57807115302105679.57807115302094309.57807115302090049.57807115302102129.57807115302102129.57807115302102129.57807115302095199.57807115302104439.57807115302103729.57807115302088269.57807115302086139.57807115302106039.57807115302095729.57807115302090939.57807115302091649.5780711530210212 9.57807115302102129.5780711530210425Pimd/regtest-2/w512_pint_nose.inp
Pimd/regtest-2/w512_pint_piglet.inp 9 1.0e-11 9.3e-15 1.0e+03 218.99114652708764 218.99114652708704 0 218.99114652708769218.991146527087218.99114652708820218.99114652708630218.99114652708653218.99114652708553218.99114652708775218.99114652708553218.99114652708704218.99114652708732218.99114652708676218.99114652708809218.99114652708653218.99114652708670218.99114652708738218.99114652708715218.99114652708744218.99114652708553 218.99114652708909218.99114652708823Pimd/regtest-2/w512_pint_piglet.inp
Pimd/regtest-2/w512_pint_pile.inp 9 3.0e-12 1.8e-13 1.7e+01 3.1079980573539614 3.1079980573536399 0 3.10799805735353683.107998057353643.10799805735394943.10799805735353603.10799805735346453.10799805735396143.10799805735336543.10799805735396143.10799805735379183.10799805735336543.10799805735369183.10799805735357813.10799805735353553.10799805735308083.10799805735365993.10799805735357813.10799805735352173.1079980573539574 3.10799805735396143.1079980573539192Pimd/regtest-2/w512_pint_pile.inp
Pimd/regtest-2/w512_pint_qtb_fp0.inp 9 3.0e-12 1.4e-13 2.1e+01 3.1097152626523572 3.1097152626525926 0 3.10971526265280403.109715262652613.10971526265256243.10971526265287633.10971526265284793.10971526265235723.10971526265215163.10971526265235723.10971526265272003.10971526265274893.10971526265284753.10971526265290433.10971526265259263.10971526265232173.10971526265256333.10971526265279113.10971526265220843.1097152626523497 3.10971526265235723.1097152626523363Pimd/regtest-2/w512_pint_qtb_fp0.inp
Pimd/regtest-2/w512_pint_qtb_fp1-1.restart 9 4.0e-10 1.3e-11 3.1e+01 8.5170440538048666 8.5170440538050727 0 8.51704405380493778.517044053914948.51704405380529298.51704405380521128.51704405380518998.51704405380479208.51704405380507278.51704405380486668.51704405380481698.51704405380511538.51704405380467488.51704405380474588.51704405380518648.51704405380515798.51704405380514738.51704405380511538.51704405380520068.5170440538048879 8.51704405380479208.5170440538048844Pimd/regtest-2/w512_pint_qtb_fp1-1.restart
Pimd/regtest-2/w512_pint_qtb_fp1.inp 9 3.0e-11 2.8e-13 1.1e+02 3.1102704018032394 3.1102704018035432 0 3.11027040180312933.110270401804413.11027040180356903.11027040180354323.11027040180360543.11027040180323853.11027040180311603.11027040180323853.11027040180379813.11027040180332833.11027040180389763.11027040180375553.11027040180395443.11027040180302983.11027040180353793.11027040180399713.11027040180365603.1102704018032412 3.11027040180323853.1102704018032439Pimd/regtest-2/w512_pint_qtb_fp1.inp
Pimd/regtest-2/water-in-helium-striding.inp 9 1.0e-11 8.1e-15 1.0e+03 9.2149634888323367E-002 0.092149634888322951 0 9.2149634888323062E-0029.214963488832284E-0029.2149634888323062E-0029.2149634888322743E-0029.2149634888322743E-0029.2149634888322771E-0029.2149634888322951E-0029.2149634888322771E-0029.2149634888322951E-0029.2149634888322535E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888323700E-0029.2149634888322396E-0029.2149634888322951E-0029.2149634888322951E-0029.2149634888322771E-002 9.2149634888323367E-0029.2149634888323700E-002Pimd/regtest-2/water-in-helium-striding.inp
Pimd/regtest-2/water-in-helium-worm.inp 9 1.0e-11 2.3e-13 4.3e+01 -4.2435303435780906E-004 -0.00042435303435776743 0 -4.2435303435783866E-004-4.243530343578650E-004-4.2435303435783866E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435780906E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435784814E-004-4.2435303435776743E-004-4.2435303435776743E-004-4.2435303435780906E-004 -4.2435303435780906E-004-4.2435303435776743E-004Pimd/regtest-2/water-in-helium-worm.inp
Pimd/regtest-2/water-micro-helium-therminit.inp 9 1.0e-13 2.2e-14 4.5e+00 1.0713749938279485E-003 0.0010713749938279322 0 1.0713749938279483E-0031.071374993827956E-0031.0713749938279483E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279218E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279448E-0031.0713749938279322E-0031.0713749938279322E-0031.0713749938279218E-003 1.0713749938279218E-0031.0713749938279322E-003Pimd/regtest-2/water-micro-helium-therminit.inp
Pimd/regtest-2/water-micro-helium.inp 9 1.0e-13 1.4e-14 7.2e+00 1.0713489620190466E-003 0.0010713489620190631 0 1.0713489620190581E-0031.071348962019067E-0031.0713489620190581E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190562E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190629E-0031.0713489620190781E-0031.0713489620190631E-0031.0713489620190631E-0031.0713489620190562E-003 1.0713489620190562E-0031.0713489620190631E-003Pimd/regtest-2/water-micro-helium.inp
QMMM/DFTB/regtest/epc_1.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07357205844602 -4.07357205844602 0 -4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602-4.07357205844602 -4.07357205844602-4.07357205844602QMMM/DFTB/regtest/epc_1.inp
QMMM/DFTB/regtest/epc_2.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330 -4.07355023693330-4.07355023693330QMMM/DFTB/regtest/epc_2.inp
QMMM/DFTB/regtest/epc_3.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.1050091079608704 -4.1050091079608704 0 -4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796087-4.10500910796088 -4.10500910796087-4.10500910796087QMMM/DFTB/regtest/epc_3.inp
QMMM/DFTB/regtest/epc_4.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.0735802037711499 -4.0735802037711499 0 -4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115-4.07358020377115 -4.07358020377115-4.07358020377115QMMM/DFTB/regtest/epc_4.inp
QMMM/DFTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.1049845014555002 -4.1049845014555002 0 -4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550-4.10498450145550 -4.10498450145550-4.10498450145550QMMM/DFTB/regtest/wdim_nonscc.inp
QMMM/DFTB/regtest/wdim_scc.inp 1 1.0e-14 2.4e-15 1.0e+00 -4.0735502369332997 -4.0735502369332997 0 -4.07355023693329-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330-4.07355023693330 -4.07355023693330-4.07355023693330QMMM/DFTB/regtest/wdim_scc.inp
QMMM/DFTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 2.6e-15 1.0e+00 -4.10169797261567 -4.1016979726156704 0 -4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261567-4.10169797261566 -4.10169797261566-4.10169797261567QMMM/DFTB/regtest/wdimmc_nonscc.inp
QMMM/DFTB/regtest/wdimmc_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -4.07060757309577 -4.0706075730957698 0 -4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577-4.07060757309577 -4.07060757309577-4.07060757309577QMMM/DFTB/regtest/wdimmc_scc.inp
QMMM/QS/regtest-1/Ar-qmmm.inp 1 3.0e-11 4.4e-12 6.8e+00 -5.23877205327694 -5.23877205314664 0 -5.23877205314774-5.23877205315455-5.23877205314660-5.23877205315650-5.23877205316973-5.23877205314649-5.23877205314664-5.23877205314711-5.23877205314649-5.23877205314649-5.23877205314622-5.23877205314702-5.23877205314622-5.23877205314659-5.23877205314602-5.23877205314664-5.23877205314664-5.23877205314863 -5.23877205314608-5.23877205314686QMMM/QS/regtest-1/Ar-qmmm.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp 1 2.0e-13 6.6e-15 2.0e+01 -16.70851092184132 -16.708510921842741 0 -16.70851092184273-16.70851092184284-16.70851092184274-16.70851092184285-16.70851092184285-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274-16.70851092184274 -16.70851092184273-16.70851092184274QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp 1 2.0e-13 2.4e-14 8.3e+00 -16.76034008277382 -16.760340082777141 0 -16.76034008277713-16.76034008277680-16.76034008277714-16.76034008277674-16.76034008277674-16.76034008277712-16.76034008277715-16.76034008277714-16.76034008277714-16.76034008277715-16.76034008277714-16.76034008277715-16.76034008277714-16.76034008277711-16.76034008277714-16.76034008277714-16.76034008277715-16.76034008277713 -16.76034008277713-16.76034008277714QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.5977721447 -16.597772144699999 0 -16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447-16.5977721447 -16.5977721447-16.5977721447QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp 1 3.0e-13 2.9e-14 1.0e+01 -16.85836829399367 -16.85836829399485 0 -16.85836829399436-16.85836829399484-16.85836829399485-16.85836829399519-16.85836829399529-16.85836829399436-16.85836829399485-16.85836829399485-16.85836829399485-16.85836829399436-16.85836829399436-16.85836829399436-16.85836829399485-16.85836829399436-16.85836829399485-16.85836829399485-16.85836829399485-16.85836829399473 -16.85836829399485-16.85836829399496QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp 1 9.0e-13 2.1e-13 4.3e+00 -16.67363982385439 -16.673639823852159 0 -16.67363982385216-16.67363982384866-16.67363982385216-16.67363982384867-16.67363982384867-16.67363982385216-16.67363982385215-16.67363982385216-16.67363982385215-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385216-16.67363982385215 -16.67363982385216-16.67363982385215QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808434448 -17.180843444800001 0 -17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448-17.1808434448 -17.1808434448-17.1808434448QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp 7 6.0e-12 1.2e-11 5.1e-01 -17.1591059585 -17.159105958600001 3 -17.1591059586-17.1591059584-17.1591059586-17.1591059584-17.1591059584-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586-17.1591059586 -17.1591059586-17.1591059586QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808130385 -17.180813038499998 0 -17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385-17.1808130385 -17.1808130385-17.1808130385QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp 7 1.0e-14 0.0e+00 1.0e+00 -17.1808263887 -17.180826388700002 0 -17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887-17.1808263887 -17.1808263887-17.1808263887QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp 7 6.0e-12 5.7e-12 1.0e+00 -17.4328106395 -17.4328106396 0 -17.4328106395-17.4328106396-17.4328106396-17.4328106396-17.4328106396-17.4328106395-17.4328106396-17.4328106396-17.4328106395-17.4328106395-17.4328106396-17.4328106396-17.4328106395-17.4328106396-17.4328106396-17.4328106395-17.4328106395-17.4328106396 -17.4328106396-17.4328106396QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp 7 6.0e-12 5.7e-12 1.0e+00 -17.4328106395 -17.4328106396 0 -17.4328106395-17.4328106396-17.4328106396-17.4328106396-17.4328106396-17.4328106395-17.4328106395-17.4328106396-17.4328106395-17.4328106395-17.4328106395-17.4328106396-17.4328106395-17.4328106396-17.4328106395-17.4328106395-17.4328106396-17.4328106396 -17.4328106396-17.4328106396QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp
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QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp 1 3.0e-13 2.3e-14 1.3e+01 -16.83342020737120 -16.833420207372701 0 -16.83342020737270-16.83342020737232-16.83342020737273-16.83342020737233-16.83342020737231-16.83342020737277-16.83342020737275-16.83342020737270-16.83342020737270-16.83342020737270-16.83342020737270-16.83342020737277-16.83342020737270-16.83342020737270-16.83342020737271-16.83342020737274-16.83342020737274-16.83342020737278 -16.83342020737277-16.83342020737274QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp 7 1.0e-14 0.0e+00 1.0e+00 -16.8201504947 -16.820150494699998 0 -16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947-16.8201504947 -16.8201504947-16.8201504947QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp 1 2.0e-13 1.2e-13 1.6e+00 -16.86188849951898 -16.861888499520319 0 -16.86188849951846-16.86188849952044-16.86188849952111-16.86188849952032-16.86188849952002-16.86188849952111-16.86188849951836-16.86188849952111-16.86188849952111-16.86188849951836-16.86188849952111-16.86188849951822-16.86188849951836-16.86188849951845-16.86188849951846-16.86188849951905-16.86188849952111-16.86188849951846 -16.86188849952111-16.86188849952111QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp 1 2.0e-13 1.8e-13 1.1e+00 -16.78375982393304 -16.78375982393608 0 -16.78375982393609-16.78375982393533-16.78375982393311-16.78375982393532-16.78375982393425-16.78375982393608-16.78375982393564-16.78375982393608-16.78375982393348-16.78375982393609-16.78375982393608-16.78375982393609-16.78375982393311-16.78375982393567-16.78375982393609-16.78375982393609-16.78375982393609-16.78375982393609 -16.78375982393608-16.78375982393568QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp 1 2.0e-13 1.1e-13 1.9e+00 -16.89896479548539 -16.898964795486609 0 -16.89896479548687-16.89896479548660-16.89896479548827-16.89896479548661-16.89896479548841-16.89896479548617-16.89896479548691-16.89896479548688-16.89896479548617-16.89896479548629-16.89896479548617-16.89896479548617-16.89896479548617-16.89896479548629-16.89896479548693-16.89896479548827-16.89896479548684-16.89896479548684 -16.89896479548675-16.89896479548617QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp 1 2.0e-13 9.7e-14 2.1e+00 -16.87501328403041 -16.87501328403069 0 -16.87501328403233-16.87501328403179-16.87501328403042-16.87501328403069-16.87501328403069-16.87501328403209-16.87501328403015-16.87501328403209-16.87501328403037-16.87501328403020-16.87501328403233-16.87501328403209-16.87501328403020-16.87501328403042-16.87501328403037-16.87501328403209-16.87501328403021-16.87501328403015 -16.87501328403209-16.87501328403156QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp 1 2.0e-13 6.6e-15 2.0e+01 -16.69361998788292 -16.69361998788434 0 -16.69361998788434-16.69361998788444-16.69361998788434-16.69361998788445-16.69361998788445-16.69361998788433-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788434-16.69361998788435-16.69361998788434-16.69361998788434-16.69361998788434 -16.69361998788434-16.69361998788434QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp
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QMMM/QS/regtest-3/constr_hb_qm.inp 1 9.0e-14 7.3e-14 1.2e+00 -30.55019251858206 -30.55019251858397 0 -30.55019251858447-30.55019251858173-30.55019251858447-30.55019251858202-30.55019251858202-30.55019251858446-30.55019251858398-30.55019251858446-30.55019251858397-30.55019251858396-30.55019251858396-30.55019251858397-30.55019251858397-30.55019251858398-30.55019251858399-30.55019251858397-30.55019251858397-30.55019251858446 -30.55019251858446-30.55019251858397QMMM/QS/regtest-3/constr_hb_qm.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp 1 2.0e-13 2.3e-14 8.8e+00 -487.25602648630161 -487.25602648636425 0 -487.25602648636436-487.25602648637522-487.25602648636425-487.25602648637528-487.25602648637511-487.25602648636431-487.25602648636431-487.25602648636425-487.25602648636425-487.25602648636425-487.25602648636425-487.25602648636425-487.25602648636425-487.25602648636425-487.25602648636436-487.25602648636431-487.25602648636431-487.25602648636425 -487.25602648636419-487.25602648636425QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp 1 3.0e-13 1.7e-13 1.8e+00 -487.31898448582240 -487.31898448595393 0 -487.31898448595382-487.31898448587265-487.31898448595382-487.31898448587265-487.31898448587282-487.31898448595393-487.31898448595388-487.31898448595399-487.31898448595388-487.31898448595405-487.31898448595405-487.31898448595399-487.31898448595388-487.31898448595405-487.31898448595393-487.31898448595376-487.31898448595388-487.31898448595410 -487.31898448595393-487.31898448595405QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp
QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp 1 2.0e-13 1.2e-15 2.0e+01 -488.02714102063817 -488.02714102071297 0 -488.02714102071303-488.02714102071337-488.02714102071292-488.02714102071354-488.02714102071349-488.02714102071292-488.02714102071303-488.02714102071297-488.02714102071286-488.02714102071292-488.02714102071297-488.02714102071286-488.02714102071297-488.02714102071297-488.02714102071309-488.02714102071303-488.02714102071309-488.02714102071297 -488.02714102071303-488.02714102071286QMMM/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 -17.131440982800001 0 -0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02-0.171314409828E+02 -0.171314409828E+02-0.171314409828E+02QMMM/QS/regtest-3/water_3_dist.inp
QMMM/QS/regtest-4/acn-conn-1.inp 1 4.0e-09 7.2e-11 5.6e+01 -291.98859134043812 -291.98859225567259 0 -291.98859224802783-291.98859225567259-291.98859224767523-291.98859224788077-291.98859224797479-291.98859224833785-291.98859224817448-291.98859227610603-291.98859227589378-291.98859227620130-291.98859227620864-291.98859227620920-291.98859227591436-291.98859227643737-291.98859224770706-291.98859224814652-291.98859224816408-291.98859227596500 -291.98859224805392-291.98859227655481QMMM/QS/regtest-4/acn-conn-1.inp
QMMM/QS/regtest-4/acn-qmmm-re.inp 1 1.0e-12 3.2e-13 3.1e+00 -14.78512402427952 -14.78512402427963 0 -14.78512402427735-14.78512402428008-14.78512402427906-14.78512402428031-14.78512402427944-14.78512402428063-14.78512402427963-14.78512402427823-14.78512402428028-14.78512402427856-14.78512402428092-14.78512402427937-14.78512402428170-14.78512402427486-14.78512402427977-14.78512402428182-14.78512402427834-14.78512402427827 -14.78512402427996-14.78512402428235QMMM/QS/regtest-4/acn-qmmm-re.inp
QMMM/QS/regtest-4/crys_per_qmmm.inp 1 7.0e-12 3.6e-13 2.0e+01 -0.08375440741138 -0.083754407411380002 0 -0.08375440741138-0.08375440741135-0.08375440741138-0.08375440741135-0.08375440741135-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138-0.08375440741138 -0.08375440741138-0.08375440741138QMMM/QS/regtest-4/crys_per_qmmm.inp
QMMM/QS/regtest-4/crys_per_qmmm_anal.inp 1 4.0e-11 1.7e-11 2.4e+00 -0.03306937253896 -0.033069372539620001 0 -0.03306937254006-0.03306937253962-0.03306937253985-0.03306937253976-0.03306937253982-0.03306937253981-0.03306937253979-0.03306937253907-0.03306937253922-0.03306937253925-0.03306937253925-0.03306937253914-0.03306937253941-0.03306937253926-0.03306937253977-0.03306937253979-0.03306937253979-0.03306937253926 -0.03306937253957-0.03306937253916QMMM/QS/regtest-4/crys_per_qmmm_anal.inp
QMMM/QS/regtest-4/crys_per_qmmm_none.inp 1 7.0e-12 3.6e-13 2.0e+01 -0.08375440741161 -0.083754407411579995 0 -0.08375440741158-0.08375440741155-0.08375440741158-0.08375440741155-0.08375440741155-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158-0.08375440741158 -0.08375440741158-0.08375440741158QMMM/QS/regtest-4/crys_per_qmmm_none.inp
QMMM/QS/regtest-4/crys_per_qmmm_spln.inp 1 4.0e-11 2.0e-11 2.0e+00 -0.03306936689191 -0.03306936689257 0 -0.03306936689265-0.03306936689257-0.03306936689250-0.03306936689286-0.03306936689281-0.03306936689281-0.03306936689286-0.03306936689191-0.03306936689213-0.03306936689206-0.03306936689206-0.03306936689201-0.03306936689209-0.03306936689200-0.03306936689271-0.03306936689286-0.03306936689286-0.03306936689191 -0.03306936689279-0.03306936689210QMMM/QS/regtest-4/crys_per_qmmm_spln.inp
QMMM/QS/regtest-4/wat_nacl.inp 11 2.0e-13 1.2e-13 1.6e+00 -16.691503876246994 -16.691503876245211 0 -16.691503876245207-16.691503876247250-16.691503876245207-16.691503876247257-16.691503876247261-16.691503876245214-16.691503876245211-16.691503876245207-16.691503876245214-16.691503876245211-16.691503876245207-16.691503876245207-16.691503876245211-16.691503876245211-16.691503876245207-16.691503876245211-16.691503876245207-16.691503876245207 -16.691503876245211-16.691503876245211QMMM/QS/regtest-4/wat_nacl.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp 75 5.0e-10 3.1e-12 1.6e+02 0.318940758387 0.31894075838800001 0 0.3189407583870.3189407583880.3189407583890.3189407583880.3189407583880.3189407583880.318940758388 0.3189407583870.3189407583890.318940758388 0.318940758388 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-1.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp 75 5.0e-10 3.1e-12 1.6e+02 0.318940758387 0.31894075838800001 0 0.3189407583870.3189407583880.3189407583880.3189407583880.3189407583880.3189407583880.318940758388 0.3189407583870.3189407583880.318940758388 0.318940758388 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-2.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp 11 1.0e-09 7.4e-11 1.4e+01 -2.564762048904492 -2.564762048133777 0 -2.564762048140902-2.564762048124460-2.564762048152617-2.564762048167648-2.564762048087188-2.564762048322885-2.564762048084096 -2.564762048105904-2.564762048074238-2.564762048133777 -2.564762048137434 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-3.inp
QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp 11 2.0e-09 6.0e-11 3.3e+01 -2.564762048791228 -2.5647620481244 0 -2.564762048170546-2.564762048149126-2.564762048118856-2.564762048091814-2.564762048043206-2.564762047969820-2.564762048185290 -2.564762048147919-2.564762048191248-2.564762048103854 -2.564762048124400 QMMM/QS/regtest-cdft/HeH-water-mixed-cdft-4.inp
QMMM/QS/regtest-cdft/HeH-water-noconstraint.inp 1 2.0e-11 7.1e-12 2.8e+00 -2.95332848940723 -2.9533284894281802 0 -2.95332848942785-2.95332848942846-2.95332848942738-2.95332848942853-2.95332848942894-2.95332848942818-2.95332848942807 -2.95332848940727-2.95332848942836-2.95332848942807 -2.95332848942852 QMMM/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 -28.042197352599999 0 -28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526-28.0421973526 -28.0421973526-28.0421973526QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp
QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp 1 2.0e-13 1.2e-13 1.7e+00 -156.88271046728136 -156.88271046730753 0 -156.88271046730762-156.88271046728914-156.88271046730773-156.88271046728948-156.88271046728957-156.88271046730785-156.88271046730742-156.88271046730790-156.88271046730745-156.88271046730776-156.88271046730776-156.88271046730759-156.88271046730762-156.88271046730753-156.88271046730762-156.88271046730748-156.88271046730748 -156.88271046730745-156.88271046730731QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp
QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp 1 7.0e-14 7.8e-15 7.0e+00 -16.93909155475008 -16.939091554750139 0 -16.93909155475013-16.93909155475027-16.93909155475013-16.93909155475026-16.93909155475027-16.93909155475014-16.93909155475013-16.93909155475014-16.93909155475013-16.93909155475012-16.93909155475014-16.93909155475016-16.93909155475015-16.93909155475015-16.93909155475014-16.93909155475014-16.93909155475013 -16.93909155475015-16.93909155475015QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp
QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp 2 1.0e-11 5.7e-12 1.8e+00 -17.6043379384 -17.6043379384 0 -0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379384E+02-0.176043379385E+02-0.176043379384E+02-0.176043379384E+02 -0.176043379384E+02-0.176043379384E+02QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp 1 4.0e-12 2.3e-13 1.7e+01 -1.11673069976103 -1.11673069976303 0 -1.11673069976325-1.11673069976329-1.11673069976293-1.11673069976304-1.11673069976302-1.11673069976293-1.11673069976303-1.11673069976293-1.11673069976303-1.11673069976303-1.11673069976293-1.11673069976303-1.11673069976293-1.11673069976303-1.11673069976293-1.11673069976303-1.11673069976303-1.11673069976293 -1.11673069976303-1.11673069976293QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp 1 4.0e-12 2.0e-13 2.0e+01 -1.11673069976103 -1.1167306997630999 0 -1.11673069976302-1.11673069976310-1.11673069976292-1.11673069976304-1.11673069976304-1.11673069976292-1.11673069976331-1.11673069976302-1.11673069976331-1.11673069976332-1.11673069976331-1.11673069976304-1.11673069976302-1.11673069976331-1.11673069976331-1.11673069976331-1.11673069976331-1.11673069976304 -1.11673069976331-1.11673069976302QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp 1 4.0e-12 2.1e-13 1.9e+01 -1.15440438005054 -1.15440438005069 0 -1.15440438005047-1.15440438005082-1.15440438005047-1.15440438005082-1.15440438005060-1.15440438005047-1.15440438005069-1.15440438005047-1.15440438005069-1.15440438005069-1.15440438005069-1.15440438005069-1.15440438005069-1.15440438005047-1.15440438005069-1.15440438005067-1.15440438005067-1.15440438005045 -1.15440438005069-1.15440438005069QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp 1 4.0e-12 3.2e-13 1.2e+01 -1.11673069976121 -1.1167306997631099 0 -1.11673069976311-1.11673069976347-1.11673069976344-1.11673069976321-1.11673069976321-1.11673069976311-1.11673069976311-1.11673069976344-1.11673069976311-1.11673069976311-1.11673069976311-1.11673069976321-1.11673069976321-1.11673069976321-1.11673069976321-1.11673069976311-1.11673069976311-1.11673069976311 -1.11673069976311-1.11673069976311QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp
QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp 1 2.0e-13 3.6e-14 5.6e+00 -1.11520145054562 -1.11520145054564 0 -1.11520145054560-1.11520145054562-1.11520145054564-1.11520145054560-1.11520145054560-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054564-1.11520145054565 -1.11520145054564-1.11520145054564QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp
QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0e-13 1.9e-13 3.1e+00 -28.00745026098060 -28.00745026097341 0 -28.00745026096798-28.00745026097667-28.00745026097086-28.00745026097419-28.00745026096967-28.00745026097532-28.00745026097093-28.00745026097080-28.00745026097341-28.00745026097351-28.00745026097249-28.00745026097153-28.00745026097280-28.00745026097561-28.00745026097121-28.00745026097715-28.00745026097104-28.00745026097464 -28.00745026097492-28.00745026097586QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp
QMMM/QS/regtest-shell-pol/input_rigid.inp 11 1.0e-11 2.9e-12 3.4e+00 -178.836492429973987 -178.83649242906381 0 -178.836492429534530-178.836492428825096-178.836492429524100-178.836492429569091-178.836492429580460-178.836492429537572-178.836492429505967-178.836492428947054-178.836492429063810-178.836492429011173-178.836492429017966-178.836492429033854-178.836492428966693-178.836492428976698-178.836492429558319-178.836492429506507-178.836492429505029-178.836492428928295 -178.836492429590379-178.836492428991818QMMM/QS/regtest-shell-pol/input_rigid.inp
QMMM/QS/regtest-shell-pol/input_shell.inp 11 1.0e-11 3.9e-12 2.5e+00 -178.836492433542986 -178.83649243306306 0 -178.836492433120839-178.836492432359734-178.836492433080764-178.836492433122743-178.836492433145168-178.836492433085084-178.836492433063057-178.836492432480355-178.836492432619366-178.836492432561442-178.836492432560476-178.836492432579377-178.836492432545896-178.836492432515968-178.836492433113193-178.836492433069623-178.836492433081531-178.836492432489592 -178.836492433134282-178.836492432557435QMMM/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 -663.39728408400003 0 -0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03-0.663397284084E+03 -0.663397284084E+03-0.663397284084E+03QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp 2 1.0e-14 0.0e+00 1.0e+00 -481.71605988300001 -481.71605988300001 0 -0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03-0.481716059883E+03 -0.481716059883E+03-0.481716059883E+03QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp
QMMM/SE/regtest/h2_dbg_-2.inp 3 1.0e-14 0.0e+00 1.0e+00 -14.74473538369448 -14.744735383694479 0 -14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448-14.74473538369448 -14.74473538369448-14.74473538369448QMMM/SE/regtest/h2_dbg_-2.inp
QMMM/SE/regtest/h2_dbg_-2_2.inp 3 1.0e-14 1.8e-16 1.0e+00 -316.51427641772011 -316.51427641772011 0 -316.51427641772011-316.51427641772005-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011-316.51427641772011 -316.51427641772011-316.51427641772011QMMM/SE/regtest/h2_dbg_-2_2.inp
QMMM/SE/regtest/h2_dbg_0.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.752127006152E-02 -0.0075212700615200001 0 -0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02-0.752127006152E-02 -0.752127006152E-02-0.752127006152E-02QMMM/SE/regtest/h2_dbg_0.inp
QMMM/SE/regtest/h2_dbg_1.inp 2 1.0e-14 0.0e+00 1.0e+00 0.744910443617E-01 0.074491044361699996 0 0.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-010.744910443617E-01 0.744910443617E-010.744910443617E-01QMMM/SE/regtest/h2_dbg_1.inp
QMMM/SE/regtest/mol.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.713831957463E+02 -71.383195746300004 0 -0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02-0.713831957463E+02 -0.713831957463E+02-0.713831957463E+02QMMM/SE/regtest/mol.inp
QMMM/SE/regtest/mol_CSVR_gen1.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376904929147E+02 -37.690492914700002 0 -0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02-0.376904929147E+02 -0.376904929147E+02-0.376904929147E+02QMMM/SE/regtest/mol_CSVR_gen1.inp
QMMM/SE/regtest/mol_CSVR_gen2.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.376750907406E+02 -37.675090740599998 0 -0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02-0.376750907406E+02 -0.376750907406E+02-0.376750907406E+02QMMM/SE/regtest/mol_CSVR_gen2.inp
QMMM/SE/regtest/mol_CSVR_gen3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.377007451987E+02 -37.700745198699998 0 -0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02-0.377007451987E+02 -0.377007451987E+02-0.377007451987E+02QMMM/SE/regtest/mol_CSVR_gen3.inp
QMMM/SE/regtest/mol_sph_cut.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.707096968263E+02 -70.709696826300004 0 -0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02-0.707096968263E+02 -0.707096968263E+02-0.707096968263E+02QMMM/SE/regtest/mol_sph_cut.inp
QMMM/SE/regtest/water_3.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127773471727E+02 -12.777347172700001 0 -0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02-0.127773471727E+02 -0.127773471727E+02-0.127773471727E+02QMMM/SE/regtest/water_3.inp
QMMM/SE/regtest/water_3_NOwalls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127907027267E+02 -12.790702726699999 0 -0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02-0.127907027267E+02 -0.127907027267E+02-0.127907027267E+02QMMM/SE/regtest/water_3_NOwalls.inp
QMMM/SE/regtest/water_3_fdbg.inp 3 1.0e-14 3.3e-16 1.0e+00 -348.94150458005100 -348.941504580051 0 -348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005089-348.94150458005095-348.94150458005106-348.94150458005100-348.94150458005089-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005100-348.94150458005095-348.94150458005095-348.94150458005100-348.94150458005100-348.94150458005089 -348.94150458005100-348.94150458005095QMMM/SE/regtest/water_3_fdbg.inp
QMMM/SE/regtest/water_3_fdbg_inv.inp 3 1.0e-14 6.5e-16 1.0e+00 -352.12828908277055 -352.12828908277049 0 -352.12828908277044-352.12828908277072-352.12828908277038-352.12828908277049-352.12828908277044-352.12828908277044-352.12828908277049-352.12828908277044-352.12828908277049-352.12828908277044-352.12828908277049-352.12828908277044-352.12828908277049-352.12828908277038-352.12828908277049-352.12828908277049-352.12828908277049-352.12828908277044 -352.12828908277044-352.12828908277061QMMM/SE/regtest/water_3_fdbg_inv.inp
QMMM/SE/regtest/water_3_full.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719912 -12.8190719912 0 -12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912-12.8190719912 -12.8190719912-12.8190719912QMMM/SE/regtest/water_3_full.inp
QMMM/SE/regtest/water_3_full_num.inp 7 1.0e-14 0.0e+00 1.0e+00 -12.8190719693 -12.819071969299999 0 -12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693-12.8190719693 -12.8190719693-12.8190719693QMMM/SE/regtest/water_3_full_num.inp
QMMM/SE/regtest/water_3_walls.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127764135533E+02 -12.776413553299999 0 -0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02-0.127764135533E+02 -0.127764135533E+02-0.127764135533E+02QMMM/SE/regtest/water_3_walls.inp
QMMM/SE/regtest/water_3_walls_q.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.127866977452E+02 -12.7866977452 0 -0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02-0.127866977452E+02 -0.127866977452E+02-0.127866977452E+02QMMM/SE/regtest/water_3_walls_q.inp
QMMM/SE/regtest/zwitt.inp 2 6.0e-12 0.0e+00 6.0e+02 -0.336338875788E+02 -33.6338875788 0 -0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02-0.336338875788E+02 -0.336338875788E+02-0.336338875788E+02QMMM/SE/regtest/zwitt.inp
QMMM/SE/regtest_2/Si_tersoff_qmmm.inp 3 2.0e-13 4.0e-14 5.0e+00 -3418.0680930896369 -3418.0680930895878 0 -3418.06809308969923-3418.06809308966194-3418.06809308960010-3418.06809308964330-3418.06809308961238-3418.06809308966194-3418.06809308957509-3418.06809308958782-3418.06809308963102-3418.06809308945139-3418.06809308965558-3418.06809308948868-3418.06809308947641-3418.06809308955690-3418.06809308953189-3418.06809308957509-3418.06809308957509-3418.06809308958782 -3418.06809308972379-3418.06809308947641QMMM/SE/regtest_2/Si_tersoff_qmmm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913069017786E+01 -9.13069017786 0 -0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01-0.913069017786E+01 -0.913069017786E+01-0.913069017786E+01QMMM/SE/regtest_2/nh3_g4x6_excl_mm.inp
QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.913127863162E+01 -9.1312786316200008 0 -0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01-0.913127863162E+01 -0.913127863162E+01-0.913127863162E+01QMMM/SE/regtest_2/nh3_g4x6_excl_qm.inp
QMMM/SE/regtest_2/water_colv_excl_mm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128071776255E+02 -12.8071776255 0 -0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02-0.128071776255E+02 -0.128071776255E+02-0.128071776255E+02QMMM/SE/regtest_2/water_colv_excl_mm.inp
QMMM/SE/regtest_2/water_colv_excl_qm.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.128078086386E+02 -12.807808638599999 0 -0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02-0.128078086386E+02 -0.128078086386E+02-0.128078086386E+02QMMM/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 -12.809485691200001 0 -0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02-0.128094856912E+02 -0.128094856912E+02-0.128094856912E+02QMMM/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 -12.8087667071 0 -0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02-0.128087667071E+02 -0.128087667071E+02-0.128087667071E+02QMMM/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 -12.8057061878 0 -0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02-0.128057061878E+02 -0.128057061878E+02-0.128057061878E+02QMMM/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 -12.8090813557 0 -0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02-0.128090813557E+02 -0.128090813557E+02-0.128090813557E+02QMMM/SE/regtest_2/water_g3x3_excl_qm.inp
QMMM/xTB/regtest/epc_1.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.77019903377017 -5.7701990337701696 0 -5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377016-5.77019903377017 -5.77019903377017-5.77019903377016QMMM/xTB/regtest/epc_1.inp
QMMM/xTB/regtest/epc_2.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723705101102 0 -5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011 -5.77017237051011-5.77017237051011QMMM/xTB/regtest/epc_2.inp
QMMM/xTB/regtest/epc_3.inp 1 1.0e-14 1.7e-15 1.0e+00 -5.77019903377017 -5.7701990337701696 0 -5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377017-5.77019903377017-5.77019903377017-5.77019903377016-5.77019903377016-5.77019903377017 -5.77019903377017-5.77019903377016QMMM/xTB/regtest/epc_3.inp
QMMM/xTB/regtest/epc_4.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.77021119370205 -5.7702111937020497 0 -5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370206-5.77021119370205-5.77021119370205-5.77021119370206-5.77021119370205-5.77021119370206-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205-5.77021119370205 -5.77021119370205-5.77021119370205QMMM/xTB/regtest/epc_4.inp
QMMM/xTB/regtest/wdim_nonscc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723705101102 0 -5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011 -5.77017237051011-5.77017237051011QMMM/xTB/regtest/wdim_nonscc.inp
QMMM/xTB/regtest/wdim_scc.inp 1 1.0e-14 0.0e+00 1.0e+00 -5.77017237051011 -5.7701723705101102 0 -5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011-5.77017237051011 -5.77017237051011-5.77017237051011QMMM/xTB/regtest/wdim_scc.inp
QMMM/xTB/regtest/wdimmc_nonscc.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76659939309740 -5.7665993930974002 0 -5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309739-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309739-5.76659939309740 -5.76659939309740-5.76659939309739QMMM/xTB/regtest/wdimmc_nonscc.inp
QMMM/xTB/regtest/wdimmc_scc.inp 1 1.0e-14 1.8e-15 1.0e+00 -5.76659939309740 -5.7665993930974002 0 -5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309739-5.76659939309740-5.76659939309740-5.76659939309740-5.76659939309739-5.76659939309739-5.76659939309740 -5.76659939309740-5.76659939309739QMMM/xTB/regtest/wdimmc_scc.inp
QS/C.inp 1 7.0e-12 1.8e-15 7.0e+02 -5.3386305984555102 -5.33863059845552 0 -5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845552-5.33863059845551-5.33863059845552-5.33863059845552-5.33863059845552 -5.33863059845552-5.33863059845552QS/C.inp
QS/regtest-admm-1/CH3-BP-MO_DIAG.inp 1 1.0e-13 1.5e-14 6.7e+00 -7.36936246287967 -7.3693624628798098 0 -7.36936246287976-7.36936246287981-7.36936246287973-7.36936246287974-7.36936246287972-7.36936246287974-7.36936246287982-7.36936246287976-7.36936246287983-7.36936246287981-7.36936246287986-7.36936246287973-7.36936246287981-7.36936246287980-7.36936246287987-7.36936246287983-7.36936246287983 -7.36936246287970-7.36936246287989QS/regtest-admm-1/CH3-BP-MO_DIAG.inp
QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp 1 1.0e-13 1.4e-14 7.3e+00 -7.36936246287966 -7.3693624628798 0 -7.36936246287976-7.36936246287981-7.36936246287972-7.36936246287974-7.36936246287973-7.36936246287973-7.36936246287983-7.36936246287977-7.36936246287984-7.36936246287982-7.36936246287985-7.36936246287973-7.36936246287980-7.36936246287980-7.36936246287985-7.36936246287982-7.36936246287982 -7.36936246287970-7.36936246287990QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp
QS/regtest-admm-1/CH3-BP-NONE.inp 1 5.0e-13 3.0e-14 1.7e+01 -7.36784986947964 -7.3678498694798096 0 -7.36784986947976-7.36784986947981-7.36784986947969-7.36784986947970-7.36784986947974-7.36784986947978-7.36784986947989-7.36784986947978-7.36784986947987-7.36784986947986-7.36784986947993-7.36784986947971-7.36784986947981-7.36784986947979-7.36784986947987-7.36784986947989-7.36784986947990 -7.36784986947962-7.36784986948003QS/regtest-admm-1/CH3-BP-NONE.inp
QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp 1 5.0e-14 1.3e-15 5.0e+00 -7.39804794172732 -7.3980479417273601 0 -7.39804794172736-7.39804794172737-7.39804794172736-7.39804794172737-7.39804794172737-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736-7.39804794172736 -7.39804794172736-7.39804794172736QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp
QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp 1 5.0e-13 2.8e-13 1.8e+00 -38.83705343348557 -38.837053433484392 0 -38.83705343348307-38.83705343348813-38.83705343347800-38.83705343348115-38.83705343348576-38.83705343348348-38.83705343348127-38.83705343348421-38.83705343348439-38.83705343348911-38.83705343349523-38.83705343349330-38.83705343349278-38.83705343349487-38.83705343348714-38.83705343348124-38.83705343348124 -38.83705343348687-38.83705343347929QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp
QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp 1 1.0e-13 3.3e-14 3.1e+00 -7.40339636702633 -7.4033963670264997 0 -7.40339636702648-7.40339636702648-7.40339636702638-7.40339636702638-7.40339636702645-7.40339636702649-7.40339636702660-7.40339636702650-7.40339636702659-7.40339636702655-7.40339636702661-7.40339636702637-7.40339636702651-7.40339636702647-7.40339636702655-7.40339636702660-7.40339636702658 -7.40339636702628-7.40339636702674QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp
QS/regtest-admm-1/H2O-admm-emd.inp 2 1.0e-14 0.0e+00 1.0e+00 -0.167643118101E+02 -16.764311810100001 0 -0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02-0.167643118101E+02 -0.167643118101E+02-0.167643118101E+02QS/regtest-admm-1/H2O-admm-emd.inp
QS/regtest-admm-2/CH3-BP-CAUCHY.inp 1 1.0e-13 1.4e-14 7.3e+00 -7.36936246287966 -7.3693624628798 0 -7.36936246287976-7.36936246287981-7.36936246287972-7.36936246287975-7.36936246287972-7.36936246287974-7.36936246287982-7.36936246287977-7.36936246287982-7.36936246287982-7.36936246287985