From 6a330cddb3f07044efab6cb631cd8a0cf079a3e6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Thu, 11 Mar 2021 15:21:28 +0100 Subject: [PATCH] Remove tabs and trailing spaces --- benchmarks/Fayalite-FIST/fayalite.inp | 16 +- benchmarks/QMMM_CBD_PHY/CBD_PHY.inp | 16 +- benchmarks/QMMM_ClC/ClC-19.inp | 12 +- benchmarks/QMMM_ClC/ClC-253.inp | 124 +- benchmarks/QMMM_MQAE/MQAE.inp | 16 +- benchmarks/QS/H2O-1024.inp | 2 +- benchmarks/QS/H2O-128.inp | 2 +- benchmarks/QS/H2O-128_nonortho.inp | 2 +- benchmarks/QS/H2O-256.inp | 2 +- benchmarks/QS/H2O-4096.inp | 2 +- benchmarks/QS/H2O-8192.inp | 2 +- benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp | 2 +- benchmarks/QS_diag/nm211_elpa_bench.inp | 6 +- benchmarks/QS_diag/nm211_pbed3_bench.inp | 8 +- benchmarks/QS_diag/nm221_pbed3_bench.inp | 6 +- benchmarks/QS_diag/nm321_pbed3_bench.inp | 6 +- benchmarks/QS_diag/nm_pbed3_bench.inp | 8 +- benchmarks/QS_diag/nm_pbed3_gop.inp | 4 +- .../QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp | 2 +- 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tests/QS/regtest-sym-3/c_28_Ga4Ni.inp | 2 +- tests/QS/regtest-sym-3/c_28_NH3.inp | 2 +- tests/QS/regtest-sym-3/c_28_NiSSb.inp | 2 +- tests/QS/regtest-sym-3/c_28_aHg.inp | 2 +- tests/QS/regtest-sym-3/c_28_arsenic.inp | 2 +- tests/QS/regtest-sym-3/c_29_Al12W.inp | 2 +- tests/QS/regtest-sym-3/c_29_SC16.inp | 2 +- tests/QS/regtest-sym-3/c_29_skutterudite.inp | 2 +- tests/QS/regtest-sym-3/c_2_aPu.inp | 2 +- tests/QS/regtest-sym-3/c_31_AsCu3S4.inp | 2 +- tests/QS/regtest-sym-3/c_31_Fe4C.inp | 2 +- tests/QS/regtest-sym-3/c_31_SiF4.inp | 2 +- tests/QS/regtest-sym-3/c_31_sulvanite.inp | 2 +- tests/QS/regtest-sym-3/c_32_aPo.inp | 2 +- tests/QS/regtest-sym-4/c_32_Ca33Ge.inp | 2 +- tests/QS/regtest-sym-4/c_32_Cr23C6.inp | 2 +- tests/QS/regtest-sym-4/c_32_Cr3Si.inp | 2 +- tests/QS/regtest-sym-4/c_32_NbO.inp | 2 +- tests/QS/regtest-sym-4/c_32_NiTi2.inp | 2 +- tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp | 2 +- tests/QS/regtest-sym-4/c_32_UB12.inp | 2 +- tests/QS/regtest-sym-4/c_32_hferrite16.inp | 2 +- tests/QS/regtest-sym-4/c_3_Te.inp | 2 +- tests/QS/regtest-sym-4/c_5_AgAuTe4.inp | 2 +- tests/QS/regtest-sym-4/c_5_AsGa.inp | 2 +- tests/QS/regtest-sym-4/c_5_Au5Mn2.inp | 2 +- tests/QS/regtest-sym-4/c_5_CeNiC2.inp | 4 +- tests/QS/regtest-sym-4/c_5_GeS2.inp | 2 +- tests/QS/regtest-sym-4/c_5_KClO3.inp | 2 +- tests/QS/regtest-sym-4/c_5_NiTi.inp | 2 +- tests/QS/regtest-sym-4/c_5_P84.inp | 2 +- tests/QS/regtest-sym-4/c_5_PdSn2.inp | 2 +- tests/QS/regtest-sym-4/c_5_Pu.inp | 2 +- tests/QS/regtest-sym-4/c_7_AgZn.inp | 2 +- tests/QS/regtest-sym-4/c_7_FeTiO3.inp | 2 +- tests/QS/regtest-sym-4/c_7_PdAl.inp | 2 +- tests/QS/regtest-sym-4/c_8_AlF3.inp | 2 +- tests/QS/regtest-sym-5/G_O.inp | 48 +- tests/QS/regtest-sym-5/G_Oh.inp | 12 +- tests/QS/regtest-sym-5/G_Th.inp | 48 +- tests/QS/regtest-sym-5/c_8_Ni3S2.inp | 2 +- tests/QS/regtest-sym-5/c_9_NiS.inp | 2 +- tests/QS/regtest-sym-5/c_9_moissanite.inp | 2 +- tests/QS/regtest-sym-5/c_s24_CrCl3.inp | 2 +- tests/QS/regtest-tddfpt-3/ch2o_t1.inp | 2 +- tests/QS/regtest-tddfpt-3/ch2o_t2.inp | 2 +- tests/QS/regtest-tddfpt-3/ch2o_t3.inp | 2 +- tests/QS/regtest-tddfpt-3/ch2o_t4.inp | 2 +- .../CH2O_tddfpt_stda-pbe-s.inp | 2 +- tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp | 2 +- tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp | 2 +- tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp | 2 +- tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp | 2 +- tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp | 6 +- tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp | 6 +- .../QS/regtest-xastdp/C2H2-PBE-ri_region.inp | 4 +- tests/QS/regtest-xastdp/CH3-PBE-uks.inp | 2 +- tests/QS/regtest-xastdp/CO-PBE0.inp | 10 +- tests/QS/regtest-xastdp/H2O-32-ot_solver.inp | 2 +- tests/QS/regtest-xastdp/H2O-B3LYP-full.inp | 2 +- tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp | 6 +- tests/QS/regtest-xastdp/Ne-LDA-e_range.inp | 6 +- .../Ne-pbc-shortrange-ovlp_metric.inp | 8 +- .../Ne-pbc-shortrange-sr_metric.inp | 8 +- tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp | 8 +- .../Ne-pbc-truncated-tc_metric.inp | 8 +- tests/QS/regtest-xastdp/Ne-pbc-truncated.inp | 8 +- .../regtest-xastdp/SiH4-PBE0-admm-pseudo.inp | 4 +- tests/QS/untested_inputs/H2O-32-OT-1.inp | 4 +- tests/QS/untested_inputs/H2O-32-OT-2.inp | 8 +- tests/QS/untested_inputs/H2O-3x3.inp | 2 +- tests/QS/untested_inputs/phaseA.inp | 234 +- tests/SE/regtest-2-1/H2O-MNDO.inp | 2 +- tests/SE/regtest-2-1/H2O-PDDG.inp | 2 +- tests/SE/regtest-2-1/NO2-ROKS.inp | 2 +- tests/SE/regtest-2-1/O-ROKS.inp | 2 +- tests/SE/regtest-2-1/O2-ROKS-PM6.inp | 2 +- tests/SE/regtest-2-1/O2-ROKS.inp | 2 +- tests/SE/regtest-2-1/b2h6_pm6.inp | 14 +- tests/SE/regtest-2-1/c2h4.inp | 2 +- tests/SE/regtest-2-1/ch2o.inp | 10 +- tests/SE/regtest-2-1/ch2o_pm6.inp | 8 +- tests/SE/regtest-2-1/ch4-ot.inp | 2 +- tests/SE/regtest-2-1/ch4-restart.inp | 2 +- tests/SE/regtest-2-1/ch4.inp | 2 +- tests/SE/regtest-2-1/h2o.inp | 2 +- tests/SE/regtest-2-1/h2o_lsd-ot.inp | 2 +- tests/SE/regtest-2-1/h2o_lsd.inp | 2 +- tests/SE/regtest-2-1/h2op.inp | 2 +- tests/SE/regtest-2-1/hcl_z.inp | 4 +- tests/SE/regtest-2-1/hcn.inp | 2 +- tests/SE/regtest-2-1/hcn_pm6.inp | 6 +- tests/SE/regtest-2-1/hf.inp | 2 +- tests/SE/regtest-2-1/hf_z.inp | 2 +- tests/SE/regtest-2-1/nh4.inp | 2 +- tests/SE/regtest-2-1/st.inp | 2 +- tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp | 2 +- tests/SE/regtest-2-2/ZrF2-PM6.inp | 2 +- tests/SE/regtest-2-2/c2h5cl.inp | 4 +- tests/SE/regtest-2-2/ch2o.inp | 10 +- tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp | 16 +- tests/SE/regtest-2-2/sio2.inp | 4 +- tests/SE/regtest-2-2/stp1.inp | 2 +- tests/SE/regtest-2-2/stp2.inp | 2 +- tests/SE/regtest-2-2/stp3.inp | 2 +- tests/SE/regtest-2-2/stp4.inp | 2 +- tests/SE/regtest-2-2/stp6.inp | 2 +- tests/SE/regtest-2-2/zn_1w_debug.inp | 14 +- tests/SE/regtest-3-1/H-0.inp | 2 +- tests/SE/regtest-3-1/H2-0.inp | 4 +- tests/SE/regtest-3-1/H2.inp | 4 +- tests/SE/regtest-3-2/H2O-3.inp | 2 +- tests/SE/regtest-3-2/H2_check.inp | 4 +- tests/SE/regtest-3-2/N3-rp_colvar.inp | 10 +- tests/SE/regtest-3-2/Periclase.inp | 4 +- tests/SE/regtest-3-2/Periclase_2.inp | 2 +- tests/SE/regtest-3-2/SiO2.inp | 20 +- tests/SE/regtest-3-3/H2O-4.inp | 2 +- tests/SE/regtest-3-3/LiH.inp | 2 +- tests/SE/regtest-3-3/wfn_ex1.inp | 2 +- tests/SE/regtest-3-3/wfn_ex2.inp | 2 +- tests/SE/regtest-3-3/wfn_ex3.inp | 2 +- tests/SE/regtest-3-3/wfn_ex4.inp | 2 +- tests/SE/regtest-3-4/Co_complex.inp | 4 +- tests/SE/regtest-3-4/N3_dp_md.inp | 8 +- tests/SE/regtest-3-4/N3_rp_dp_md.inp | 8 +- tests/SE/regtest-3-4/N3_rp_md.inp | 8 +- tests/SE/regtest-3-4/SiO2_lr_quad.inp | 20 +- tests/SE/regtest-3-4/gly_noangvel.inp | 2 +- tests/SE/regtest-4/4ring.inp | 28 +- tests/SE/regtest-4/4ring1.inp | 28 +- tests/SE/regtest-4/4ring2.inp | 28 +- tests/SE/regtest-4/5ring1.inp | 34 +- tests/SE/regtest-4/5ring2.inp | 34 +- tests/SE/regtest-4/5ring3.inp | 34 +- tests/SE/regtest-4/6ring1.inp | 40 +- tests/SE/regtest-4/6ring2.inp | 40 +- tests/SE/regtest-4/6ring3.inp | 40 +- tests/SE/regtest-4/6ring4.inp | 40 +- tests/SE/regtest-4/6ring5.inp | 40 +- tests/SE/regtest/b2h6_pm6.inp | 14 +- tests/SE/regtest/ch2o.inp | 8 +- tests/SE/regtest/ch2o_pm6.inp | 8 +- tests/SE/regtest/geom.inp | 4 +- tests/SE/regtest/h2o_gks_e.inp | 2 +- tests/SE/regtest/h2o_gks_p.inp | 2 +- tests/SE/regtest/h2po4.inp | 18 +- tests/SE/regtest/hcn_pm6.inp | 6 +- tests/SE/regtest/sih_x.inp | 4 +- tests/SE/regtest/sih_y.inp | 2 +- .../regtest-glbopt-1/LJ10_mincrawl_1.inp | 34 +- .../SWARM/regtest-glbopt-1/LJ10_minhop_1.inp | 32 +- .../SWARM/regtest-glbopt-1/LJ10_minhop_2.inp | 32 +- tests/TAMC/regtest/dimer.inp | 10 +- tests/TMC/regtest/H2O.inp | 20 +- tests/TMC/regtest/H2O_NH4.inp | 20 +- tests/TMC/regtest/H2O_ice.inp | 20 +- tests/TMC/regtest/H2O_ice_2.inp | 20 +- tests/TMC/regtest/TMC_1pot_H2ONH4.inp | 4 +- tests/TMC/regtest/TMC_NPT.inp | 2 +- tests/TMC/regtest/TMC_NPT_2pot.inp | 2 +- tests/TMC/regtest/TMC_NPT_2pot_2.inp | 2 +- tests/TMC/regtest/TMC_NPT_2pot_PT.inp | 2 +- tests/TMC/regtest/TMC_PT.inp | 2 +- tests/TMC/regtest/TMC_atom_swap_test.inp | 4 +- tests/TMC/regtest/TMC_prot_reorder.inp | 2 +- tests/TMC/regtest/TMC_sub_box.inp | 4 +- tests/TMC/regtest/TMC_test_restart_0.inp | 2 +- tests/TMC/regtest/TMC_test_restart_1.inp | 6 +- tests/TMC/regtest/TMC_walltime.inp | 2 +- tests/TMC/regtest_ana_on_the_fly/H2O.inp | 20 +- .../regtest_ana_on_the_fly/TMC_ana_G_R.inp | 4 +- .../TMC_ana_create_traj_without_ana.inp | 2 +- .../TMC_ana_density.inp | 2 +- .../regtest_ana_on_the_fly/TMC_ana_dip_cl.inp | 2 +- tests/TMC/regtest_ana_post_proc/H2O.inp | 20 +- .../TMC_ana_create_traj_without_ana.inp | 2 +- .../TMC_ana_extend_trajectory.inp | 2 +- tests/optimize_input/regtest-1/argon-fit.inp | 8 +- tests/optimize_input/regtest-1/argon-ref.inp | 8 +- .../regtest-1/driver-restart.inp | 6 +- .../regtest-1/driver-stride.inp | 6 +- tests/optimize_input/regtest-1/driver.inp | 6 +- tests/xTB/regtest-1/ch2o.inp | 8 +- tests/xTB/regtest-1/ch2o_geo.inp | 8 +- tests/xTB/regtest-1/ch2o_lsd.inp | 8 +- tests/xTB/regtest-1/ch2o_smear.inp | 8 +- tests/xTB/regtest-1/h2.inp | 6 +- tests/xTB/regtest-1/h2_kab.inp | 6 +- tests/xTB/regtest-1/h2o-atprop.inp | 6 +- tests/xTB/regtest-1/h2o-atprop0.inp | 6 +- tests/xTB/regtest-1/h2o-md.inp | 4 +- tests/xTB/regtest-1/h2o_str.inp | 14 +- tests/xTB/regtest-1/hf.inp | 6 +- tests/xTB/regtest-1/si_geo.inp | 2 +- tests/xTB/regtest-1/si_kp.inp | 2 +- tests/xTB/regtest-1/si_test.inp | 2 +- tests/xTB/regtest-1/tmol.inp | 42 +- tests/xTB/regtest-2/H2O-field-gopt-lsd.inp | 4 +- tests/xTB/regtest-2/H2O-field-gopt.inp | 4 +- tests/xTB/regtest-2/H2O-field-lsd.inp | 2 +- tests/xTB/regtest-2/H2O-field.inp | 4 +- tests/xTB/regtest-2/HF-dfield-debug.inp | 10 +- tests/xTB/regtest-2/HF-dfield-gopt.inp | 10 +- tests/xTB/regtest-2/HF-dfield.inp | 10 +- tests/xTB/regtest-2/HF-dfilter-debug.inp | 10 +- tests/xTB/regtest-2/HF-field-debug.inp | 10 +- tests/xTB/regtest-2/HF-field-gopt.inp | 10 +- tests/xTB/regtest-2/HF-field.inp | 4 +- tests/xTB/regtest-2/HF-loc-field-debug.inp | 10 +- tests/xTB/regtest-2/HF-loc-field-gopt.inp | 10 +- tests/xTB/regtest-2/HF-loc-field.inp | 8 +- tests/xTB/regtest-3/NdF3.inp | 2 +- tests/xTB/regtest-3/ch2o.inp | 8 +- tests/xTB/regtest-3/ch2o_cube.inp | 10 +- tests/xTB/regtest-3/ch2o_dens.inp | 8 +- tests/xTB/regtest-3/ch2o_mos.inp | 8 +- tests/xTB/regtest-3/ch2o_print.inp | 10 +- tests/xTB/regtest-3/graphite-stm.inp | 2 +- tests/xTB/regtest-3/h2o-md.inp | 4 +- tests/xTB/regtest-3/h2o_emd.inp | 2 +- tests/xTB/regtest-3/h2o_rtp.inp | 8 +- tests/xTB/regtest-3/si_band.inp | 6 +- tests/xTB/regtest-3/si_dos.inp | 4 +- tests/xTB/regtest-3/si_kp.inp | 2 +- tests/xTB/regtest-3/si_print.inp | 2 +- tests/xTB/regtest-3/tmol.inp | 42 +- tests/xTB/regtest-4/h2o_vib.inp | 2 +- tests/xTB/regtest-4/tmol.inp | 42 +- tests/xTB/regtest-5/AdeThyvdW.inp | 2 +- tests/xTB/regtest-5/Ru_geo.inp | 4 +- tests/xTB/regtest-5/ice.inp | 4 +- tests/xTB/regtest-debug/ch2o_t01.inp | 8 +- tests/xTB/regtest-debug/ch2o_t02.inp | 8 +- tests/xTB/regtest-debug/ch2o_t03.inp | 8 +- tests/xTB/regtest-debug/ch2o_t04.inp | 8 +- tests/xTB/regtest-debug/ch2o_t05.inp | 8 +- tests/xTB/regtest-debug/ch2o_t06.inp | 8 +- .../regtest-debug/ch3br_atprop_nonbond.inp | 6 +- tests/xTB/regtest-debug/ch3br_nonbond.inp | 4 +- tests/xTB/regtest-debug/ch3br_nonbond_2.inp | 4 +- .../regtest-debug/h2o-atprop_nonbonded.inp | 6 +- tools/doxify/remove_extra_comments.pl | 2 +- tools/trajana.f90 | 288 +- 1674 files changed, 226183 insertions(+), 226183 deletions(-) diff --git a/benchmarks/Fayalite-FIST/fayalite.inp b/benchmarks/Fayalite-FIST/fayalite.inp index feef2a4b12..9992c3e91f 100644 --- a/benchmarks/Fayalite-FIST/fayalite.inp +++ b/benchmarks/Fayalite-FIST/fayalite.inp @@ -12,20 +12,20 @@ &CHARGE ATOM Fe CHARGE 1.2 - &END CHARGE + &END CHARGE &CHARGE - ATOM Si + ATOM Si CHARGE 2.4 &END CHARGE &CHARGE - ATOM O + ATOM O CHARGE -1.2 &END CHARGE IGNORE_MISSING_CRITICAL_PARAMS &NONBONDED &GENPOT ATOMS Fe O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) PARAMETERS D A R C RCUT 5.5 VALUES 0.078171 1.822638 2.658163 2.0 @@ -34,7 +34,7 @@ &END GENPOT &GENPOT ATOMS Si O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) PARAMETERS D A R C RCUT 5.5 VALUES 0.340554 2.006700 2.100000 1.0 @@ -43,7 +43,7 @@ &END GENPOT &GENPOT ATOMS O O - FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) + FUNCTION D*((1-exp(-A*(X-R)))^2 - 1) + C/(X^12) PARAMETERS D A R C RCUT 5.5 VALUES 0.042395 1.379316 3.618701 22.0 @@ -58,7 +58,7 @@ &POISSON &EWALD EWALD_TYPE SPME - GMAX 15 33 19 + GMAX 15 33 19 &END EWALD &END POISSON &END MM @@ -66,7 +66,7 @@ &SUBSYS &CELL ABC 4.8195 10.4788 6.0873 - MULTIPLE_UNIT_CELL 10 10 10 + MULTIPLE_UNIT_CELL 10 10 10 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 10 10 10 diff --git a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp index fd2dda242f..e017109f93 100755 --- a/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp +++ b/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp @@ -1,11 +1,11 @@ &GLOBAL PROJECT force-opt-qmmm RUN_TYPE MD - PRINT_LEVEL LOW + PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL - METHOD QMMM + METHOD QMMM &DFT CHARGE 1 @@ -17,7 +17,7 @@ CUTOFF 400 COMMENSURATE &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 @@ -27,7 +27,7 @@ PRECONDITIONER FULL_ALL &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC @@ -37,7 +37,7 @@ &END QS &END DFT - &QMMM ! This defines the QS cell in the QMMM calc + &QMMM ! This defines the QS cell in the QMMM calc &CELL ABC 25 25 25 PERIODIC XYZ @@ -75,7 +75,7 @@ LINK_TYPE IMOMM QMMM_SCALE_FACTOR 0 &END LINK - &LINK + &LINK QM_KIND H MM_INDEX 7972 QM_INDEX 7987 @@ -119,7 +119,7 @@ &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules CONN_FILE_FORMAT AMBER CONN_FILE_NAME CBD_PHY.prmtop - COORD_FILE_FORMAT PDB + COORD_FILE_FORMAT PDB COORD_FILE_NAME CBD_PHY.pdb &CENTER_COORDINATES CENTER_POINT 9.5 11.7 15.3 @@ -150,7 +150,7 @@ &END FORCE_EVAL &MOTION - &MD + &MD ENSEMBLE NVE STEPS 5 TEMPERATURE 300 diff --git a/benchmarks/QMMM_ClC/ClC-19.inp b/benchmarks/QMMM_ClC/ClC-19.inp index 6c269bddee..45213a9b6b 100644 --- a/benchmarks/QMMM_ClC/ClC-19.inp +++ b/benchmarks/QMMM_ClC/ClC-19.inp @@ -17,7 +17,7 @@ CUTOFF 400 COMMENSURATE &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 @@ -27,7 +27,7 @@ PRECONDITIONER FULL_ALL &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC @@ -37,7 +37,7 @@ &END QS &END DFT - &QMMM ! This defines the QS cell in the QMMM calc + &QMMM ! This defines the QS cell in the QMMM calc &CELL ABC 17.7 17.7 17.7 PERIODIC XYZ @@ -54,7 +54,7 @@ MM_INDEX 2887 2888 2080 2079 &END QM_KIND &QM_KIND C - MM_INDEX 2880 2883 2886 2072 2075 2078 + MM_INDEX 2880 2883 2886 2072 2075 2078 &END QM_KIND &QM_KIND H MM_INDEX 2884 2885 2881 2882 2074 2073 2077 2076 2081 @@ -102,7 +102,7 @@ CONN_FILE_FORMAT AMBER CONN_FILE_NAME ClC.prmtop COORD_FILE_FORMAT PDB - COORD_FILE_NAME ClC.pdb + COORD_FILE_NAME ClC.pdb &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY @@ -138,7 +138,7 @@ &END FORCE_EVAL &MOTION - &MD + &MD ENSEMBLE NVE STEPS 5 TEMPERATURE 300 diff --git a/benchmarks/QMMM_ClC/ClC-253.inp b/benchmarks/QMMM_ClC/ClC-253.inp index 9f6b85887c..51c3d8b33d 100644 --- a/benchmarks/QMMM_ClC/ClC-253.inp +++ b/benchmarks/QMMM_ClC/ClC-253.inp @@ -17,7 +17,7 @@ CUTOFF 300 COMMENSURATE &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 @@ -27,7 +27,7 @@ PRECONDITIONER FULL_ALL &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC @@ -37,7 +37,7 @@ &END QS &END DFT - &QMMM ! This defines the QS cell in the QMMM calc + &QMMM ! This defines the QS cell in the QMMM calc &CELL ABC 27.517 25.316 25.316 PERIODIC XYZ @@ -83,101 +83,101 @@ MM_INDEX 5912 5946 5987 5989 5991 6575 6577 6580 6581 6583 6585 6588 6590 MM_INDEX 2859 2801 5983 2620 2117 &END QM_KIND -&LINK +&LINK MM_INDEX 5968 QM_INDEX 5983 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2786 QM_INDEX 2801 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2844 QM_INDEX 2859 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2906 QM_INDEX 2893 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 5944 QM_INDEX 5946 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 6592 QM_INDEX 6575 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 1469 QM_INDEX 1454 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2617 QM_INDEX 2620 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 5901 QM_INDEX 5903 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 5262 QM_INDEX 5264 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2133 QM_INDEX 2121 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2107 QM_INDEX 2117 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2089 QM_INDEX 2086 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2046 QM_INDEX 2066 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2689 QM_INDEX 2673 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2639 QM_INDEX 2624 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 2821 QM_INDEX 2805 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 1447 QM_INDEX 1450 - LINK_TYPE IMOMM -&END LINK -&LINK + LINK_TYPE IMOMM +&END LINK +&LINK MM_INDEX 5997 QM_INDEX 5987 - LINK_TYPE IMOMM -&END LINK + LINK_TYPE IMOMM +&END LINK &END QMMM &MM &FORCEFIELD @@ -211,7 +211,7 @@ CONN_FILE_FORMAT AMBER CONN_FILE_NAME ClC.prmtop COORD_FILE_FORMAT PDB - COORD_FILE_NAME ClC.pdb + COORD_FILE_NAME ClC.pdb &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY @@ -257,7 +257,7 @@ &END FORCE_EVAL &MOTION - &MD + &MD ENSEMBLE NVE STEPS 5 TEMPERATURE 300 diff --git a/benchmarks/QMMM_MQAE/MQAE.inp b/benchmarks/QMMM_MQAE/MQAE.inp index 809aeee8ca..1831fa7ce9 100644 --- a/benchmarks/QMMM_MQAE/MQAE.inp +++ b/benchmarks/QMMM_MQAE/MQAE.inp @@ -5,7 +5,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QMMM + METHOD QMMM &DFT CHARGE 1 @@ -17,7 +17,7 @@ CUTOFF 400 COMMENSURATE &END MGRID - &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. + &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 @@ -27,7 +27,7 @@ PRECONDITIONER FULL_ALL &END OT &END SCF - &XC ! Parameters needed to compute the electronic exchange potential + &XC ! Parameters needed to compute the electronic exchange potential &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC @@ -37,7 +37,7 @@ &END QS &END DFT - &QMMM ! This defines the QS cell in the QMMM calc + &QMMM ! This defines the QS cell in the QMMM calc &CELL ABC 13.79565 17.3825 10.76061 PERIODIC XYZ @@ -56,10 +56,10 @@ MM_INDEX 14 &END QM_KIND &QM_KIND C - MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 + MM_INDEX 2 4 7 11 15 17 19 21 22 23 25 27 29 33 &END QM_KIND &QM_KIND H - MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 + MM_INDEX 5 6 8 9 10 12 13 16 18 20 24 26 30 31 32 34 &END QM_KIND &END QMMM &MM @@ -93,7 +93,7 @@ CONN_FILE_FORMAT AMBER CONN_FILE_NAME MQAE.prmtop COORD_FILE_FORMAT PDB - COORD_FILE_NAME MQAE.pdb + COORD_FILE_NAME MQAE.pdb &END TOPOLOGY &KIND H ELEMENT H @@ -120,7 +120,7 @@ &END FORCE_EVAL &MOTION - &MD + &MD ENSEMBLE NVE STEPS 5 TEMPERATURE 300 diff --git a/benchmarks/QS/H2O-1024.inp b/benchmarks/QS/H2O-1024.inp index 025bf1f2c6..e9f9c8b299 100644 --- a/benchmarks/QS/H2O-1024.inp +++ b/benchmarks/QS/H2O-1024.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS/H2O-128.inp b/benchmarks/QS/H2O-128.inp index c753cb49d7..31861bf76a 100644 --- a/benchmarks/QS/H2O-128.inp +++ b/benchmarks/QS/H2O-128.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS/H2O-128_nonortho.inp b/benchmarks/QS/H2O-128_nonortho.inp index 7545d64f67..c189433f39 100644 --- a/benchmarks/QS/H2O-128_nonortho.inp +++ b/benchmarks/QS/H2O-128_nonortho.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS/H2O-256.inp b/benchmarks/QS/H2O-256.inp index a853a670cb..c1e23ad051 100644 --- a/benchmarks/QS/H2O-256.inp +++ b/benchmarks/QS/H2O-256.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS/H2O-4096.inp b/benchmarks/QS/H2O-4096.inp index 37a9ad6da2..bbb3a5334c 100644 --- a/benchmarks/QS/H2O-4096.inp +++ b/benchmarks/QS/H2O-4096.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS/H2O-8192.inp b/benchmarks/QS/H2O-8192.inp index 35154d7afa..cac6daf330 100644 --- a/benchmarks/QS/H2O-8192.inp +++ b/benchmarks/QS/H2O-8192.inp @@ -9,7 +9,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp b/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp index 537b2bcf44..5d4de12c0f 100644 --- a/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp +++ b/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp @@ -30,7 +30,7 @@ &END &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END &END XC_FUNCTIONAL diff --git a/benchmarks/QS_diag/nm211_elpa_bench.inp b/benchmarks/QS_diag/nm211_elpa_bench.inp index 1003e25462..d8d11a1a89 100644 --- a/benchmarks/QS_diag/nm211_elpa_bench.inp +++ b/benchmarks/QS_diag/nm211_elpa_bench.inp @@ -47,7 +47,7 @@ RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif &END - &END GEO_OPT + &END GEO_OPT &PRINT &TRAJECTORY @@ -208,7 +208,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &PDOS NLUMO 2500 COMPONENTS -# Ar under BN in Nhcp-Btop region; +# Ar under BN in Nhcp-Btop region; # N close to Ar (wxa) &LDOS LIST 815 802 814 @@ -227,7 +227,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &END PDOS @endif - &END + &END &END DFT &SUBSYS diff --git a/benchmarks/QS_diag/nm211_pbed3_bench.inp b/benchmarks/QS_diag/nm211_pbed3_bench.inp index a1512c004e..529e211625 100644 --- a/benchmarks/QS_diag/nm211_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm211_pbed3_bench.inp @@ -54,7 +54,7 @@ RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif &END - &END GEO_OPT + &END GEO_OPT &PRINT &TRAJECTORY @@ -230,9 +230,9 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 COMPONENTS # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 LIST 26 74 18 10 89 218 115 139 209 123 131 COMPONENTS &END diff --git a/benchmarks/QS_diag/nm221_pbed3_bench.inp b/benchmarks/QS_diag/nm221_pbed3_bench.inp index 7d03660821..9b737ed931 100644 --- a/benchmarks/QS_diag/nm221_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm221_pbed3_bench.inp @@ -183,9 +183,9 @@ COMPONENTS # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 LIST 26 74 18 10 89 218 115 139 209 123 131 COMPONENTS &END diff --git a/benchmarks/QS_diag/nm321_pbed3_bench.inp b/benchmarks/QS_diag/nm321_pbed3_bench.inp index e1025c1dc0..429122c5d8 100644 --- a/benchmarks/QS_diag/nm321_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm321_pbed3_bench.inp @@ -184,9 +184,9 @@ COMPONENTS # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 LIST 26 74 18 10 89 218 115 139 209 123 131 COMPONENTS &END diff --git a/benchmarks/QS_diag/nm_pbed3_bench.inp b/benchmarks/QS_diag/nm_pbed3_bench.inp index 0605ce326f..fd13ba2372 100644 --- a/benchmarks/QS_diag/nm_pbed3_bench.inp +++ b/benchmarks/QS_diag/nm_pbed3_bench.inp @@ -54,7 +54,7 @@ RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif &END - &END GEO_OPT + &END GEO_OPT &PRINT &TRAJECTORY @@ -230,9 +230,9 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 COMPONENTS # Rh pore, under N pore, 74 atoms &LDOS - LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 - LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 - LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 + LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202 + LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11 + LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170 LIST 26 74 18 10 89 218 115 139 209 123 131 COMPONENTS &END diff --git a/benchmarks/QS_diag/nm_pbed3_gop.inp b/benchmarks/QS_diag/nm_pbed3_gop.inp index c58df1f885..210af33a1d 100644 --- a/benchmarks/QS_diag/nm_pbed3_gop.inp +++ b/benchmarks/QS_diag/nm_pbed3_gop.inp @@ -50,7 +50,7 @@ RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian @endif &END - &END GEO_OPT + &END GEO_OPT &PRINT &TRAJECTORY @@ -224,7 +224,7 @@ LIST 270 271 272 277 278 279 280 285 286 287 288 &PDOS NLUMO 2500 COMPONENTS -# He under BN in Nhcp-Btop region; +# He under BN in Nhcp-Btop region; # N close to He (wxa) &LDOS LIST 802 814 815 diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp index 711bb88ff7..3b0565322c 100644 --- a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp +++ b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp @@ -36,7 +36,7 @@ MINIMAX_QUADRATURE RPA_NUM_QUAD_POINTS 16 &END - &INTEGRALS + &INTEGRALS &WFC_GPW CUTOFF 200 REL_CUTOFF 35 diff --git a/benchmarks/QS_ot_ls/H2O-65536.inp b/benchmarks/QS_ot_ls/H2O-65536.inp index d7cfe55fec..6a23b37621 100644 --- a/benchmarks/QS_ot_ls/H2O-65536.inp +++ b/benchmarks/QS_ot_ls/H2O-65536.inp @@ -39,196614 +39,196614 @@ ABC 125.30 125.30 125.30 &END CELL &COORD - O -54.2140170000 -57.2905150000 -53.5536980000 - O -51.0321530000 -49.0523840000 -45.3163590000 - O -40.7401010000 -46.1133250000 -48.7383420000 - O -62.6423720000 -49.4368610000 -0.5697040000 - O -51.9739410000 -53.8904000000 -7.6162260000 - O -53.0129890000 -50.2658760000 -57.1540150000 - O -49.6098180000 -0.7510430000 -61.2633990000 - O -52.2718840000 -46.1399620000 -53.8821220000 - O -48.7931080000 -44.6172290000 -57.0809610000 - O -55.4519040000 -0.3034160000 -51.6233210000 - O -56.2492100000 -53.0824970000 -42.5513200000 - O -51.8101030000 -61.7472600000 -1.0005650000 - O -52.3968130000 -60.2443040000 -33.2078010000 - O -1.6186900000 -52.5775230000 -43.3903750000 - O -2.8282120000 -50.3449920000 -0.4757390000 - O -54.2254770000 -58.8307340000 -55.9600150000 - O -51.4559160000 -48.1340040000 -55.8609550000 - O -53.4219560000 -55.6682280000 -50.2222540000 - O -60.5603620000 -48.1412500000 -51.8826800000 - O -56.1517310000 -45.9702420000 -50.6622910000 - O -57.1983100000 -49.2295160000 -43.0274340000 - O -56.4649990000 -51.0972190000 -56.3993770000 - O -51.5594730000 -53.3663430000 -51.7595700000 - O -53.8205940000 -53.5731000000 -45.1462330000 - O -54.3040000000 -49.1305700000 -45.2771660000 - O -60.4251510000 -58.1504320000 -55.8502070000 - O -48.7232340000 -42.9074490000 -41.9401730000 - O -57.1009200000 -50.9840370000 -50.1071290000 - O -58.5836520000 -57.8657930000 -61.1510510000 - O -55.2707060000 -26.0975960000 -59.1195660000 - O -48.7767450000 -51.7323450000 -53.4569070000 - O -58.5464430000 -61.5707770000 -32.6811420000 - O -54.0457190000 -53.4771400000 -61.4625910000 - O -45.9648590000 -57.8473700000 -50.5885460000 - O -59.9069490000 -46.6704460000 -54.0073830000 - O -51.8099160000 -3.5306990000 -18.1001420000 - O -47.7632690000 -46.9590840000 -33.8709680000 - O -2.9651710000 -44.5428160000 -49.3178230000 - O -49.3952190000 -56.8410000000 -53.8063430000 - O -56.2261780000 -52.3033350000 -47.9152900000 - O -31.7583330000 -44.8818250000 -45.1398290000 - O -58.1502080000 -1.2075500000 -51.5147410000 - O -35.9501330000 -54.0820180000 -59.8606890000 - O -49.5394390000 -32.2070640000 -2.7362480000 - O -59.6299630000 -44.0178210000 -48.8346860000 - O -52.9380730000 -48.5690910000 -49.3088120000 - O -1.5936410000 -54.6586960000 -56.9967650000 - O -51.8049690000 -1.8127310000 -0.7057230000 - O -44.4578620000 -56.8429190000 -54.1385140000 - O -48.0253410000 -61.1910230000 -2.5715130000 - O 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-52.0536260000 -59.7979360000 - O -61.9870010000 -58.0432990000 -58.8966000000 - O -50.7777230000 -50.5363630000 -50.7685620000 - O -59.8083170000 -50.6091210000 -48.7436310000 - O -47.1230960000 -3.3772600000 -59.7403470000 - O -47.2006400000 -55.3379470000 -57.2630950000 - O -60.0231170000 -27.8408930000 -53.7206760000 - O -46.6721200000 -43.5705530000 -54.5995500000 - O -49.8263410000 -40.6612240000 -54.4402150000 - O -59.0438210000 -49.8344780000 -46.1194670000 - O -33.0785990000 -59.3811500000 -58.8583780000 - O -53.6494250000 -25.0617670000 -56.8780740000 - O -49.9765600000 -57.9756650000 -45.7382760000 - O -55.2069890000 -52.2138670000 -54.3118340000 - O -61.0382800000 -31.3820570000 -1.7506080000 - O -52.7299860000 -48.9550680000 -4.2168980000 - O -57.0589390000 -49.7215560000 -60.6394110000 - O -58.4608540000 -55.4085640000 -47.3885490000 - O -52.1815730000 -53.3212850000 -59.5447860000 - O -53.2493680000 -45.1153320000 -42.5003190000 - O -53.3984740000 -35.7889740000 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-53.1534660000 -56.3454490000 - H -29.2071520000 -52.1060770000 -55.3354260000 - H -57.8621720000 -50.1545790000 -53.0588810000 - H -56.6006680000 -50.6732040000 -53.7157910000 - H -48.8067300000 -59.3184310000 -54.9972360000 - H -48.4307040000 -57.9235180000 -54.5447800000 - H -48.3572860000 -57.0430370000 -57.1537320000 - H -47.7542920000 -58.2329160000 -57.8696100000 - H -52.4842550000 -48.4122280000 -52.5239310000 - H -53.0512200000 -47.0323390000 -52.2663400000 - H -57.6025460000 -27.1349040000 -42.3109090000 - H -58.0731810000 -28.0186290000 -43.4464400000 - H -51.3493060000 -53.7813270000 -47.4728030000 - H -51.4212440000 -52.4951690000 -46.6774930000 - H -61.4009760000 -49.7819970000 -54.4880440000 - H -62.0782480000 -49.2503290000 -53.2428420000 - H -60.6068650000 -55.5237810000 -51.7075770000 - H -61.8986950000 -56.0192400000 -52.3220610000 - H -57.9503550000 -54.5006900000 -35.0504150000 - H -56.6904720000 -53.6618150000 -35.0800340000 - H -53.8447450000 -50.5123880000 -46.2618320000 - H -52.9818000000 -50.9572420000 -47.4234370000 - H -52.5492930000 -58.7914200000 -44.4312250000 - H -53.7015790000 -59.7722890000 -44.3861880000 - H -31.1519830000 -52.6664500000 -60.4757910000 - H -31.7774320000 -52.6110440000 -59.0982430000 - H -61.5397570000 -57.2151400000 -59.0708290000 - H -62.6930470000 -58.0751910000 -59.5421340000 - H -50.1215440000 -50.2498790000 -50.1332770000 - H -51.5942560000 -50.5727040000 -50.2703810000 - H -59.1889620000 -50.1312040000 -49.2951980000 - H -60.5136750000 -49.9837780000 -48.5773570000 - H -46.9159400000 -2.7383590000 -60.4223460000 - H -46.4969000000 -3.1926130000 -59.0403350000 - H -46.2610020000 -55.3767560000 -57.4414360000 - H -47.2968660000 -54.6190620000 -56.6384540000 - H -60.2675540000 -28.7659260000 -53.6924550000 - H -60.7938250000 -27.3998050000 -54.0780060000 - H -46.2713080000 -43.0107370000 -53.9345780000 - H -46.1692540000 -44.3842060000 -54.5631200000 - H -50.2078830000 -40.3720890000 -55.2691050000 - H 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-54.1368590000 -59.6112510000 - H -53.4325250000 -44.5119190000 -43.2204430000 - H -53.4761800000 -45.9783280000 -42.8467680000 - H -53.0524820000 -36.6781780000 -58.2364300000 - H -53.6176890000 -35.5388160000 -59.0575820000 - H -4.0959240000 -57.3297580000 -25.7137490000 - H -3.8393760000 -56.9186630000 -27.1480010000 - H -52.4474610000 -30.5719490000 -57.3474170000 - H -52.2420730000 -31.4913880000 -56.1623670000 - H -55.5846910000 -46.7561250000 -54.2729590000 - H -56.5998150000 -46.0752960000 -55.1662060000 - H -59.8328620000 -57.1779150000 -52.9843710000 - H -59.9049190000 -58.1412420000 -54.1500050000 - H -1.3197510000 -60.5794280000 -38.3283000000 - H -0.7588820000 -61.1501780000 -39.6134320000 - H -62.2068870000 -49.6394860000 -49.8630110000 - H -61.9659210000 -50.8358760000 -50.7588250000 - H -53.9695230000 -39.6373710000 -49.9723700000 - H -54.1685850000 -38.1427550000 -49.8367520000 - H -59.0060050000 -43.3405010000 -56.9622980000 - H -58.0581290000 -42.1697110000 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-53.2765440000 -61.3903350000 -54.6182260000 - H -54.1819240000 -61.9634110000 -55.6876960000 - H -55.7611730000 -43.8890780000 -50.2800840000 - H -56.5529510000 -42.7579500000 -49.6591710000 - H -44.3718840000 -60.4211420000 -44.2082910000 - H -44.2517720000 -59.1514180000 -45.0239310000 - H -31.6559460000 -46.5412650000 -56.7296150000 - H -32.7788540000 -45.6255640000 -57.1683230000 - H -61.9716870000 -46.6791260000 -58.1022640000 - H -62.9252890000 -47.8272410000 -57.8485480000 - H -52.8746240000 -61.8750030000 -60.3792450000 - H -52.8847390000 -62.9474990000 -61.4476770000 - H -54.8139560000 -48.1235820000 -52.5543070000 - H -56.1515700000 -48.8267070000 -52.6454070000 - H -61.2910790000 -54.5476220000 -49.6380680000 - H -60.6086440000 -55.8024460000 -49.1364770000 - H -52.5798630000 -53.2282830000 -56.4389990000 - H -53.4001480000 -53.2352360000 -57.7113900000 - H -55.0526400000 -59.3253970000 -29.7372390000 - H -55.1206430000 -59.2929080000 -28.2252150000 - H -41.7761270000 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-42.1518240000 - H -48.1836090000 -45.3138460000 -42.5862700000 - H -49.5983160000 -45.8180290000 -42.3957480000 - H -49.1038940000 -33.8471230000 -37.6333560000 - H -47.6773300000 -33.8432770000 -37.1266060000 - H -27.0235980000 -52.2318490000 -58.2901090000 - H -28.0960350000 -52.5088630000 -57.2581030000 - H -58.6129590000 -35.1916870000 -32.5633470000 - H -59.3858990000 -36.1430680000 -33.4517910000 - H -47.7602290000 -53.5529310000 -46.5296890000 - H -49.2374500000 -53.6887950000 -46.2276080000 - H -55.9392420000 -33.7754730000 -37.3987150000 - H -56.8432750000 -32.5611450000 -37.4039040000 - H -53.3603090000 -59.3957510000 -41.8639830000 - H -53.1624620000 -58.3366910000 -40.8004310000 - H -58.0500250000 -55.3456520000 -54.5419520000 - H -56.6649550000 -55.5181480000 -55.1282310000 - H -56.0422800000 -51.6732290000 -45.8584770000 - H -57.2146460000 -52.0342830000 -44.9712950000 - H -2.1749920000 -0.6768410000 -40.6574760000 - H -1.2265400000 -1.4568040000 -41.5429080000 - H 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-57.3990020000 -49.9646440000 - H -53.1109070000 -58.6401310000 -49.1892170000 - H -51.2789410000 -56.5715660000 -39.2121480000 - H -50.6095470000 -55.6675460000 -38.1989590000 - H -52.3856160000 -34.5003150000 -61.7077100000 - H -50.9736160000 -34.9494740000 -62.0182050000 - H -58.4308560000 -54.7250800000 -39.4243690000 - H -59.7322580000 -55.4935400000 -39.5122190000 - H -59.0842290000 -25.4377920000 -62.7976550000 - H -59.0968890000 -26.7913200000 -62.1196460000 - H -58.1641680000 -51.3928700000 -37.2775800000 - H -58.3452260000 -52.1903440000 -36.0035510000 - H -0.8130030000 -50.7742670000 -39.9467920000 - H -1.6605790000 -51.0664020000 -41.1666970000 - H -60.5579780000 -52.0355240000 -55.9938440000 - H -61.5250280000 -52.8916290000 -55.2040380000 - H -56.7458690000 -62.5011880000 -35.0208810000 - H -57.1186240000 -61.4233910000 -34.0252400000 - H -55.5938200000 -53.8604590000 -48.0619340000 - H -55.7643410000 -55.1344350000 -48.8618110000 - H -3.8678340000 -45.4726350000 -35.8772830000 - H -2.6386500000 -46.2391750000 -35.4374900000 - H -58.0950410000 -56.2749650000 -35.8045250000 - H -57.0569790000 -57.1320780000 -35.1119350000 - H -56.3429430000 -1.0739490000 -36.8888270000 - H -56.8130950000 -1.5759500000 -38.2374740000 - H -5.3158850000 -44.9143150000 -37.8131790000 - H -3.8781700000 -44.4443760000 -37.8766440000 - H -54.2671480000 -34.9379630000 -36.9710190000 - H -54.9552930000 -36.2654940000 -37.2076880000 - H -51.1659590000 -46.1811540000 -52.3795920000 - H -49.7922270000 -46.2474240000 -51.7468500000 - H -48.2246910000 -55.2568750000 -42.1380680000 - H -47.8720310000 -56.2359840000 -43.2375540000 - H -48.7987100000 -60.3328250000 0.5532990000 - H -49.2200310000 -61.7750140000 0.3676220000 - H -36.8418690000 -56.7357090000 -40.5226760000 - H -36.4147860000 -58.1288180000 -40.9334580000 - H -59.8385850000 -55.9860160000 -45.5465840000 - H -60.4653410000 -56.4030570000 -44.2331350000 - H -1.6122610000 -60.9020610000 -34.3927540000 - H 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-50.7587760000 -41.4606030000 - H -61.0972500000 -38.8165670000 -31.9794310000 - H -60.2970040000 -39.1917210000 -33.2085610000 - H -30.1568340000 -46.7789960000 -48.0620600000 - H -31.5009670000 -46.3276080000 -47.5315390000 - H -53.9261550000 -34.3497390000 -1.8609560000 - H -52.7064760000 -33.6387810000 -1.3143130000 - H -55.9014200000 -37.0049580000 -48.0642710000 - H -54.7338750000 -36.2634020000 -48.6797620000 - H -54.5612630000 -47.0232210000 -34.6094530000 - H -55.5058570000 -47.1419040000 -35.7865470000 - H -60.5973330000 -29.9867370000 -57.8477480000 - H -60.6788510000 -31.0069930000 -56.7322530000 - H -2.2792610000 -48.2863000000 -45.3983870000 - H -1.5132540000 -47.2666820000 -46.2141740000 - H -53.3361420000 -51.6818200000 -38.4469570000 - H -52.7652530000 -52.8340890000 -39.2458690000 - H -54.2780160000 -41.3998510000 -54.8889230000 - H -53.4988500000 -42.0378410000 -53.7585410000 - H -52.7851720000 -43.3722540000 -48.3663730000 - H -52.3233850000 -44.7689080000 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-27.6272800000 -44.8223950000 - H -50.8253880000 -27.2386270000 -45.4409650000 - H -58.1033910000 -40.6188060000 -62.0505480000 - H -58.2014900000 -39.5536030000 -63.1218160000 - H -0.3403460000 -29.4493230000 -49.6968410000 - H -0.8597660000 -30.0225170000 -50.9982040000 - H -45.4927140000 -43.2907000000 -62.1325450000 - H -45.8812720000 -44.7356710000 -61.9023770000 - H -34.1556870000 -35.6417020000 0.1906380000 - H -34.3407350000 -35.9696250000 -1.2756900000 - H -50.1740000000 -44.4977120000 -60.6514410000 - H -49.4353720000 -43.9623020000 -61.8596060000 - H -57.0637880000 -33.6018130000 -49.1738860000 - H -56.4892400000 -34.5855530000 -50.1709040000 - H -56.7400600000 -37.6963960000 -40.8618210000 - H -55.6644600000 -38.6336620000 -41.3682920000 - H -2.1709850000 -43.3372030000 -61.4022980000 - H -1.0481110000 -42.5167510000 -60.8040420000 - H -3.4481420000 -37.0466720000 -51.2059360000 - H -3.2076710000 -38.0344310000 -50.0841510000 - H -53.2453750000 -28.2208880000 -50.1458520000 - H -51.8145230000 -27.9805650000 -49.7136480000 - H -58.6612290000 -37.0038290000 -58.0732850000 - H -58.5913720000 -37.6780790000 -56.7196220000 - H -61.1016930000 -41.1231170000 -47.4421700000 - H -60.0249570000 -41.3197280000 -46.3962840000 - H -51.7902870000 -30.1085120000 -43.8531580000 - H -52.7991070000 -30.3391190000 -44.9581460000 - H -60.2409230000 -35.4561850000 -54.7335600000 - H -59.8977380000 -35.3745240000 -56.2057870000 - H -62.6630490000 -26.6214960000 -54.9627030000 - H -61.9010470000 -25.3319540000 -54.7428590000 - H -49.0299050000 -30.6563420000 -47.8455960000 - H -49.8654870000 -30.4552410000 -49.0918930000 - H -43.6087920000 -37.1946730000 -61.2434540000 - H -43.8061570000 -38.6127720000 -60.7515800000 - H -57.7069430000 -43.1411770000 -59.9112950000 - H -57.1718150000 -43.1213590000 -58.4952660000 - H -62.1041830000 -41.7253120000 -58.9210160000 - H -61.0713640000 -41.0166980000 -58.0706930000 - H -46.4437340000 -20.9501520000 -50.5722200000 - H -46.1924770000 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-40.6114270000 - H -32.4156340000 -36.8095910000 -44.5035660000 - H -31.5248140000 -36.0557010000 -43.5392080000 - H -60.8039720000 -34.4463820000 -42.8149110000 - H -60.4070170000 -33.0104200000 -42.5459580000 - H -54.2639020000 -52.8155360000 -34.9004730000 - H -55.2376390000 -51.6563550000 -34.9062110000 - H -47.6021440000 -41.8750460000 -32.1886430000 - H -46.4011010000 -42.6665600000 -32.6607610000 - H -57.8232460000 -47.4736030000 -39.9031660000 - H -58.4015800000 -46.2181090000 -39.2857840000 - H -42.7966210000 -37.2171650000 -49.0321790000 - H -43.2580770000 -36.7185390000 -50.3850740000 - H -56.4792710000 -47.6362160000 -38.1907730000 - H -57.6722780000 -47.1730840000 -37.3819840000 - H -53.2786230000 -31.5018150000 -29.2769420000 - H -52.7517430000 -32.5511150000 -30.2325900000 - H -36.2162060000 -44.7002900000 -35.9948650000 - H -37.5803630000 -45.2057370000 -35.5759440000 - H -61.7320650000 -43.2468780000 -36.8972080000 - H -62.6764990000 -42.6448820000 -35.8786120000 - H 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-47.9659380000 - H -43.2784930000 -49.8832760000 -51.9182960000 - H -43.7176950000 -50.9973800000 -50.9921380000 - H -44.2974170000 -61.6422350000 -34.7242560000 - H -45.6156530000 -61.2590550000 -34.0860370000 - H -40.2887980000 -40.5810590000 -51.0122930000 - H -39.4864850000 -39.7698630000 -52.0073560000 - H -35.6497030000 -55.0993180000 -53.5199550000 - H -35.1956390000 -56.4904380000 -53.9079070000 - H -39.5896370000 -55.0572930000 -58.4145800000 - H -39.8057000000 -54.4212520000 -59.7712910000 - H -26.5899590000 -48.4551910000 -53.6646360000 - H -27.4002850000 -49.4583430000 -52.8715700000 - H -61.2298100000 -47.7166770000 -48.4912180000 - H -61.7289280000 -48.7578710000 -47.5120910000 - H -43.6459310000 -54.1361560000 -62.5377360000 - H -42.1527390000 -54.3183870000 -62.3672580000 - H -25.8870080000 -55.0171790000 -58.3972980000 - H -26.4763010000 -54.2944140000 -57.2047210000 - H -33.5578770000 -56.4118430000 -32.6643400000 - H -34.0101980000 -57.5744030000 -31.8065770000 - H 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-62.4742800000 -45.8824470000 - H -40.2903030000 -2.0611420000 -44.4713230000 - H -38.8819790000 -1.5439870000 -44.6739770000 - H -43.0176390000 -55.0343560000 -43.1013630000 - H -44.3441170000 -54.8665460000 -42.3912990000 - H -43.5137340000 -59.4386180000 -40.4041230000 - H -42.8933500000 -58.1422660000 -39.9282140000 - H -40.1067420000 -50.9774160000 -45.5278630000 - H -40.2037800000 -52.2644650000 -44.7366720000 - H -30.2321990000 -57.2924650000 -33.0132000000 - H -31.4414300000 -56.9474460000 -32.1702190000 - H -49.1372790000 -53.0184960000 -35.8799620000 - H -48.2292900000 -53.7130090000 -34.8874390000 - H -40.5250870000 -31.6496090000 -36.2947490000 - H -41.9737150000 -32.0118660000 -36.0454650000 - H -30.1594520000 -50.8161990000 -42.7910890000 - H -30.6557680000 -50.1687810000 -41.5157790000 - H -40.6256410000 -61.5133880000 -33.6996720000 - H -39.5954540000 -60.5056580000 -34.1634490000 - H -38.5057410000 -59.1390290000 -44.9314770000 - H -37.7674320000 -59.6976300000 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-46.4515510000 - H -47.4987090000 -49.0685190000 -58.3389520000 - H -46.7922930000 -49.2330180000 -59.6677900000 - H -40.8055220000 -38.4446570000 -57.5657320000 - H -41.4029740000 -38.7438490000 -56.2072660000 - H -50.1501010000 -48.6506360000 -27.1058690000 - H -51.1750180000 -48.0836910000 -28.0650420000 - H -40.3227540000 -38.2541520000 -48.5940090000 - H -41.2333640000 -38.3163100000 -47.3861920000 - H -39.9691240000 -35.8916660000 -29.6927290000 - H -40.5927550000 -37.1591460000 -30.2372220000 - H -48.3710450000 -42.5149280000 -49.6328500000 - H -48.2771870000 -43.7934390000 -50.4381420000 - H -28.8493010000 -36.3033200000 -58.6082890000 - H -28.8457690000 -36.2981760000 -57.0944010000 - H -52.0577690000 -46.3731580000 -30.7983960000 - H -51.4483600000 -45.5729450000 -29.6669480000 - H -34.6986150000 -40.1325780000 -0.7503950000 - H -33.9338870000 -39.8521880000 -2.0265100000 - H -49.5702460000 -38.8191900000 -42.9020980000 - H -49.2310350000 -37.6856660000 -41.9576650000 - H 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-36.1212590000 -45.9595780000 - H -57.6706330000 -35.3011290000 -44.7469550000 - H -37.2412390000 -40.9969620000 -54.8139660000 - H -35.8090120000 -40.7928780000 -54.3679050000 - H -41.1310920000 -2.9630780000 -53.8238280000 - H -41.8130770000 -3.0983950000 -52.4790300000 - H -51.4048260000 -2.0414840000 -58.3669890000 - H -51.5600130000 -0.7195990000 -59.0883990000 - H -43.6187000000 -37.7053480000 -55.9692090000 - H -42.6025310000 -37.0490620000 -55.0589430000 - H -44.2909350000 -51.5710780000 -54.7337880000 - H -44.4902270000 -51.4887460000 -53.2353220000 - H -44.3249410000 -41.9437160000 -53.3259430000 - H -45.5337200000 -41.2537230000 -52.7304110000 - H -43.5249460000 -44.4064580000 -44.8151200000 - H -43.3226820000 -45.2068350000 -46.0841280000 - H -44.1054680000 -33.4257810000 -61.3873550000 - H -43.6061480000 -34.4041290000 -60.3455240000 - H -45.0753630000 -45.3664220000 -28.5744780000 - H -44.4349270000 -46.0035450000 -29.7893080000 - H -58.0956490000 -36.7792260000 -48.0614490000 - H -57.1690190000 -35.5968410000 -48.2491120000 - H -31.2675720000 -40.0771690000 -57.0366070000 - H -30.5869870000 -41.2973080000 -56.4535470000 - H -39.8307610000 -49.0471340000 -44.0563640000 - H -39.9451390000 -48.5676440000 -45.4877630000 - H -32.0305700000 -38.4757760000 -60.3030420000 - H -31.7250940000 -37.5880160000 -61.4906710000 - H -44.2657710000 -46.3676540000 -38.6674770000 - H -43.8878310000 -44.9430550000 -38.3216800000 - H -32.9095380000 -36.0751030000 -57.1220770000 - H -33.6135970000 -36.2145610000 -55.7891300000 - H -41.1738010000 -43.1659720000 -49.0663420000 - H -40.6057880000 -44.2968140000 -48.2354060000 - H -33.0533130000 -44.0366860000 -41.9616330000 - H -32.1403840000 -42.9806430000 -42.5474910000 - H -48.9746200000 -44.7727210000 -31.5083660000 - H -50.4784620000 -44.7298450000 -31.6772350000 - H -34.6583900000 -39.3621080000 -50.5072900000 - H -35.9995060000 -40.0638090000 -50.4769580000 - H -34.5713550000 -52.6718490000 -41.9878120000 - H 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-39.0299490000 -40.6828110000 - H -32.9058050000 -35.8685710000 -36.2562250000 - H -31.6188210000 -35.1975440000 -36.6866780000 - H -33.7821010000 -35.3500130000 -42.0935390000 - H -34.0157820000 -36.7697810000 -41.6228500000 - H -34.4842420000 -51.7204000000 -54.1725320000 - H -33.5190580000 -50.7092270000 -53.5912880000 - H -41.0602340000 -40.8431930000 -36.2574150000 - H -42.0466040000 -41.8866510000 -35.7776610000 - H -32.9609290000 -24.7877600000 -48.5881220000 - H -32.8975840000 -25.0940120000 -47.1068750000 - H -47.1620650000 -36.9056820000 -45.9317410000 - H -48.0422520000 -36.2502270000 -46.9745950000 - H -30.3020350000 -45.6304340000 -32.2035850000 - H -28.9375750000 -45.2231800000 -32.7176750000 - H -44.7401010000 -38.0243900000 -42.1256530000 - H -44.7423880000 -39.5045330000 -42.4435620000 - H -48.0383040000 -47.4670160000 -42.9238300000 - H -48.0641310000 -48.7841480000 -42.1779120000 - H -39.2546220000 -43.7289680000 -43.2001760000 - H -40.5492600000 -44.1478090000 -42.5365630000 - H -34.6223980000 -46.4469420000 -34.3331430000 - H -34.4182870000 -47.9253620000 -34.5871290000 - H -35.6482300000 -38.3277210000 -41.5972720000 - H -35.1954510000 -38.1234610000 -40.1671790000 - H -34.4406360000 -39.3769390000 -37.3632740000 - H -35.9222670000 -39.5449150000 -37.1016480000 - H -37.0990250000 -36.7877140000 -43.1497980000 - H -36.2015930000 -35.8602930000 -43.9412530000 - H -28.3704430000 -0.8343220000 -45.6272160000 - H -29.6010560000 -1.4641540000 -46.2443050000 - H -60.2187940000 -40.6504220000 -38.8364720000 - H -61.3231940000 -41.6660400000 -39.0382570000 - H -46.9803550000 -40.0925910000 -34.5771060000 - H -46.0106300000 -40.5756270000 -33.5196530000 - H -35.3618350000 -38.1739570000 -34.1687330000 - H -34.2170680000 -37.4424630000 -33.5006610000 - H -39.6364260000 -57.4412150000 -34.0332190000 - H -39.9042340000 -56.4015330000 -35.1005690000 - H -58.6009500000 -32.8898420000 -32.8718540000 - H -59.9045360000 -33.3886010000 -32.2855090000 - H 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-46.2998080000 -41.3659780000 - H -41.1632830000 -46.5476860000 -42.7746870000 - H -41.3510710000 -48.9546820000 -42.0915260000 - H -40.0309130000 -49.1778330000 -41.3849280000 - H -37.5504630000 -38.0676830000 -35.0453270000 - H -37.3074410000 -37.7759420000 -33.5798160000 - H -41.0486100000 -60.0336240000 -37.5629390000 - H -41.4335450000 -60.9830740000 -36.4483700000 - H -54.6503400000 -53.7434440000 -38.2066670000 - H -55.4157760000 -54.0485880000 -36.9366710000 - H -45.8093160000 -35.3753360000 -48.1028780000 - H -44.7826560000 -35.8693460000 -49.0997830000 - H -32.2212390000 -40.3550890000 -38.9672720000 - H -32.0623870000 -40.2315190000 -37.4668080000 - H -38.8254030000 -52.8482760000 -30.7684380000 - H -40.0641340000 -53.4149500000 -31.4289830000 - H -35.9523110000 -60.3771100000 -35.3822680000 - H -35.1043940000 -60.9053800000 -34.2447880000 - H -44.6177000000 -37.3933770000 -46.2833350000 - H -45.4797620000 -38.6328490000 -46.1717320000 - H -32.3579640000 -52.0375910000 -42.3470260000 - H -33.6250860000 -51.2359240000 -42.1381570000 - H -39.3478780000 -49.5520900000 -39.0557320000 - H -38.5720570000 -48.6276200000 -38.1417560000 - H -43.3164380000 -41.3167180000 -45.9550800000 - H -44.6969960000 -41.2952700000 -46.5759630000 - H -35.5057260000 -1.4571760000 -43.1552510000 - H -36.1298090000 -1.6091610000 -41.7843690000 - H -38.6820840000 -36.6493790000 -27.7604520000 - H -37.4257290000 -37.0984280000 -28.4758690000 - H -57.1953380000 -42.8398630000 -45.7925100000 - H -58.3328380000 -43.6160600000 -45.1636190000 - H -40.2844130000 -46.0589040000 -39.0058070000 - H -39.9707130000 -47.5076510000 -39.3134130000 - H -38.0125990000 -40.7058250000 -44.7527680000 - H -37.6631080000 -41.1453270000 -46.1586800000 - H -42.9028450000 -42.9621900000 -50.2540630000 - H -41.6462410000 -42.2729850000 -50.7417500000 - H -42.8741910000 -47.8047010000 -61.6055810000 - H -42.0968420000 -47.8174290000 -60.3065580000 - H -52.8389480000 -35.5381970000 -54.5693330000 - H 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-41.0136050000 -46.0611850000 - H -44.7333210000 -38.9683120000 -35.3779240000 - H -43.5475260000 -38.9385600000 -36.3186150000 - H -34.4805400000 -37.0637530000 -60.8748560000 - H -35.8535840000 -36.4449220000 -61.0287880000 - H -46.1924010000 -42.8217820000 -47.2094660000 - H -45.1079630000 -43.1099020000 -48.2257720000 - H -50.5350250000 -50.5589830000 -39.7922600000 - H -50.3211210000 -49.2922020000 -38.9913810000 - H -33.4644760000 -39.8480110000 -47.8425220000 - H -33.9255660000 -38.4617550000 -48.2394920000 - H -44.9883140000 -45.0947900000 -43.0255230000 - H -44.7342360000 -43.6029620000 -43.0678080000 - H -45.7513800000 -37.1566500000 -57.2512900000 - H -45.1353670000 -35.7775070000 -57.1493810000 - H -35.6613940000 -41.7321500000 -41.6182650000 - H -36.4291820000 -40.9925270000 -42.6931390000 - H -41.5102180000 -57.0527220000 -36.5917400000 - H -41.2194850000 -56.0898060000 -37.7231820000 - H -59.4582890000 -6.2268780000 -36.9934820000 - H -60.5720710000 -5.3852910000 -37.5792430000 - H -31.3393330000 -37.1584290000 -5.1944490000 - H -30.4614720000 -37.5636600000 -4.0295270000 - H -37.8719030000 -48.1329340000 -30.1306560000 - H -38.0623900000 -47.5308150000 -31.5065420000 - H -45.8160460000 -38.8509820000 -48.2736690000 - H -46.7883300000 -38.0502640000 -49.1135550000 - H -39.2184500000 -51.6357660000 -40.4224130000 - H -40.1284620000 -52.3131750000 -41.4248560000 - H -59.6807640000 -38.6158770000 -61.7006190000 - H -60.9376020000 -39.0095990000 -62.4471020000 - H -41.7946410000 -43.0239060000 -38.6123830000 - H -41.1492960000 -43.8128850000 -37.4930360000 - H -45.0333760000 -53.9588630000 -47.2745110000 - H -45.8677490000 -53.9766250000 -48.5376020000 - H -40.3236370000 -37.3890720000 -33.9248280000 - H -41.0545430000 -36.4630060000 -34.8735500000 - H -46.0360330000 -55.9488030000 -53.9742230000 - H -46.4670830000 -55.2772670000 -52.6877050000 - H -45.1438340000 -43.2576640000 -36.5679450000 - H -43.6645540000 -43.2359740000 -36.8891210000 - H 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-33.2822470000 -50.2073500000 - H -42.0446030000 -32.9173970000 -51.6639640000 - H -43.6799110000 -38.9145930000 -30.1230670000 - H -42.9466130000 -40.0291490000 -30.8385620000 - H -41.2906710000 -39.2657660000 -33.2317550000 - H -41.1166240000 -40.6160200000 -33.8938860000 - H -45.2140870000 -40.7286940000 -44.4596550000 - H -46.5633290000 -40.3304690000 -43.9003200000 - H -49.2610360000 -39.8510700000 -40.5467700000 - H -48.9366840000 -41.1015630000 -39.7574930000 - H -39.5524840000 -3.1815340000 -34.3449030000 - H -38.9634700000 -4.5760500000 -34.3280960000 - H -42.9205470000 -41.4719960000 -39.6295940000 - H -41.6510920000 -41.6268550000 -40.4397770000 - H -36.8026820000 -43.4745690000 -37.8233770000 - H -37.4949320000 -44.0135600000 -39.0571400000 - H -39.8671300000 -43.9247600000 -34.1935620000 - H -40.7865580000 -44.9931660000 -34.7458820000 - H -48.3154880000 -44.0020820000 -33.6900110000 - H -47.2430400000 -44.5838390000 -34.5862860000 - H -45.2761890000 -40.6148210000 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-58.8262120000 -1.5880590000 - H -54.5423630000 -59.1782040000 -1.7137840000 - H -49.6500620000 -51.0649970000 -32.7848820000 - H -50.6417800000 -51.0983300000 -33.9282460000 - H -49.0155700000 -55.2165280000 -18.0481550000 - H -48.6378610000 -54.9255730000 -19.4850190000 - H -59.7480100000 -46.2321690000 -15.2283960000 - H -60.6369000000 -45.3350460000 -16.0632250000 - H -53.2172980000 -57.2043920000 -0.9020380000 - H -52.2787160000 -58.3490080000 -1.2195510000 - H -50.8529600000 -50.0523030000 -59.4146980000 - H -51.9566960000 -49.7962220000 -58.4106640000 - H -59.9999690000 -55.2404820000 -17.5465100000 - H -60.7059550000 -56.5186250000 -17.9462970000 - H -48.0241820000 -2.2951800000 -25.1859030000 - H -47.7335390000 -3.7167520000 -25.6178240000 - H -50.6263090000 -58.0721710000 -15.0206110000 - H -49.7475380000 -59.0796870000 -15.7309410000 - H -30.0218410000 -39.7995530000 -21.7993540000 - H -29.9469710000 -40.4380520000 -23.1699780000 - H -54.8901430000 -60.4359080000 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- H -5.6708270000 -57.1845570000 -24.2138390000 - H -50.5848310000 -42.4440660000 -25.3600630000 - H -50.4571280000 -41.5406760000 -24.1519760000 - H -49.2970700000 -50.9921040000 -19.3241940000 - H -49.8067340000 -49.8925520000 -18.4169330000 - H -49.2291740000 -55.7035560000 -28.6690580000 - H -50.1547660000 -54.5945830000 -29.1222180000 - H -52.1088900000 -42.2944550000 -14.8998650000 - H -52.0481600000 -43.4149900000 -13.8836920000 - H -2.5179560000 -50.5781220000 -14.7696190000 - H -2.5962520000 -49.5167410000 -13.6929410000 - H -58.0559480000 -47.3643790000 -21.0106140000 - H -58.4466840000 -45.9141540000 -21.2005270000 - H -56.9779960000 -55.1579300000 -23.2183690000 - H -58.0685550000 -55.7264620000 -24.1011760000 - H -48.0024910000 -50.7837080000 -16.8200410000 - H -46.8563940000 -50.0650990000 -16.1403680000 - H -46.1120780000 -56.5574430000 -16.0920800000 - H -44.8765690000 -57.1321680000 -15.4324560000 - H -35.3310540000 -45.7205230000 -23.4708810000 - H -33.8340580000 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-5.7846120000 - H -43.8501390000 -49.4761190000 -6.1359740000 - H -57.3276590000 -28.5296990000 -32.7604060000 - H -56.6319500000 -27.5968940000 -31.7920270000 - H -0.2217540000 -43.8369140000 -11.0649530000 - H 0.0184760000 -42.4953090000 -10.4059540000 - H -42.1158850000 -45.5681120000 -5.6267060000 - H -43.5416660000 -45.9988500000 -5.3555790000 - H -53.6559170000 -45.5968060000 -25.4623050000 - H -54.8633080000 -45.4267870000 -24.5649780000 - H -49.6550010000 -46.9559330000 -22.5971300000 - H -51.1417280000 -47.1425480000 -22.8132620000 - H -2.5147970000 -39.8267500000 -4.5819240000 - H -3.9719480000 -40.0740190000 -4.9097410000 - H -53.4781830000 -33.6240850000 -23.3722470000 - H -53.9102590000 -34.1442360000 -24.7267390000 - H -43.5833480000 -40.7065640000 -20.9601350000 - H -44.2997440000 -39.5097040000 -21.5485200000 - H -62.1474300000 -41.1141260000 -24.5912010000 - H -62.6792780000 -41.1134590000 -26.0086050000 - H -56.3224050000 -47.3979940000 -24.4421920000 - H 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-47.4415080000 -24.7966700000 - H -50.9039030000 -36.7387820000 -21.7856460000 - H -51.0777870000 -35.2541810000 -21.5456080000 - H -56.2024790000 -42.0560310000 -17.0947160000 - H -55.1980100000 -43.1805810000 -17.2300930000 - H -60.2510300000 -42.1550040000 -60.7858490000 - H -59.7538430000 -43.0680520000 -61.8863230000 - H -56.4516150000 -43.0107140000 -21.7275810000 - H -55.4046560000 -42.8338960000 -20.6484570000 - H -0.0088700000 -40.8025730000 -33.2051880000 - H -0.6875620000 -41.0429120000 -31.8734560000 - H -56.0737670000 -28.7053900000 -19.5702730000 - H -55.0332890000 -29.7908090000 -19.3937340000 - H -54.8084090000 -37.0676000000 -33.2316970000 - H -54.8296340000 -38.4673100000 -32.6552790000 - H -58.9222830000 -32.2329190000 -15.3642930000 - H -60.1076930000 -31.2914560000 -15.3457060000 - H -50.9623290000 -44.6915190000 -33.5916370000 - H -52.1665960000 -43.7747680000 -33.6263300000 - H -42.8855040000 -31.6326900000 -24.0675900000 - H -43.6394330000 -31.3111090000 -25.3404100000 - H -47.1160000000 -49.3792080000 -38.0258230000 - H -48.4620510000 -48.7308130000 -37.7816360000 - H -60.9059760000 -34.6690990000 -20.7090600000 - H -60.1347520000 -34.3466420000 -19.4468670000 - H -55.4808730000 -39.5797290000 -9.1238340000 - H -54.4591310000 -38.5024090000 -8.8283340000 - H -2.3840170000 -42.2307330000 -25.1595080000 - H -2.5360050000 -40.7246050000 -25.1402010000 - H -3.1617330000 -33.1781660000 -23.4252930000 - H -2.9518450000 -34.2935570000 -22.4234230000 - H -49.7779690000 -38.3056060000 -17.1241640000 - H -49.3422540000 -39.0661410000 -15.8898080000 - H -4.2286350000 -43.4006020000 -24.3487900000 - H -3.0060410000 -44.1171780000 -23.8161740000 - H -50.9258870000 -39.7069110000 -18.4150040000 - H -50.3980580000 -40.8858040000 -19.2046260000 - H -52.4312480000 -38.2347590000 -18.1355700000 - H -53.3450120000 -39.3114370000 -18.6811830000 - H -57.1408890000 -38.6728610000 -23.5602860000 - H -57.9009790000 -39.5254190000 -24.5539180000 - H -58.2754220000 -31.8077700000 -20.4553340000 - H -57.5846540000 -30.5891810000 -19.8810730000 - H -49.9003220000 -29.0364790000 -21.8074000000 - H -51.0166500000 -28.0797340000 -21.4463660000 - H -48.4931260000 -45.6241140000 -28.0172720000 - H -48.2451630000 -46.4324060000 -26.7614560000 - H -55.3226650000 -49.0289760000 -28.2286010000 - H -55.3620760000 -47.6182170000 -28.7764150000 - H -55.9777310000 -37.9672410000 -28.1740950000 - H -54.6253670000 -38.6369200000 -28.0535260000 - H -49.4895050000 -35.2773900000 -16.4943950000 - H -49.0105440000 -36.6814640000 -16.1926210000 - H -2.3641130000 -31.8681500000 -11.6677660000 - H -1.1052600000 -31.1427910000 -12.0932510000 - H -61.1572200000 -40.5079380000 -9.8525960000 - H -60.2319560000 -41.6979400000 -9.9928780000 - H -59.5082940000 -38.0921160000 -20.2177030000 - H -58.4844370000 -37.2098500000 -20.8997720000 - H -43.9107500000 -45.0458310000 -17.0138220000 - H -42.7747490000 -45.1073160000 -18.0126300000 - H -38.0490950000 -54.9745820000 -21.2821350000 - H -38.2576220000 -56.4584090000 -21.4981660000 - H -62.3934430000 -43.2986700000 -32.7650390000 - H -60.9174250000 -43.2721430000 -33.1005450000 - H -53.9495310000 -47.6459270000 -27.1178850000 - H -52.5911340000 -47.0283120000 -26.8625340000 - H -55.4167480000 -34.0776720000 -22.3766180000 - H -56.6399560000 -34.1847930000 -21.4910780000 - H -57.7877140000 -51.7017980000 -17.6557400000 - H -58.0482380000 -50.5909110000 -16.6607760000 - H -57.1321120000 -36.3528560000 -26.2468710000 - H -56.1292780000 -36.0694630000 -25.1487320000 - H -50.0735610000 -42.8644120000 -1.3855590000 - H -50.6695360000 -42.4472540000 -2.7132220000 - H -49.0892960000 -57.5233810000 -30.3169930000 - H -48.3218260000 -57.3746820000 -29.0205470000 - H -52.7835890000 -43.2098660000 -16.9388110000 - H -52.8371650000 -43.1896270000 -18.4516280000 - H -41.5281350000 -42.3313860000 -21.8978150000 - H -41.2362260000 -41.1021820000 -22.7319260000 - H -2.8551710000 -30.3045360000 -31.7221680000 - H -1.8376060000 -30.4814640000 -30.6153010000 - H -57.9929390000 -37.2821640000 -16.2205230000 - H -59.4445030000 -37.6843630000 -16.3724880000 - H -48.8444760000 -37.9933940000 -21.1093990000 - H -48.3088600000 -37.2895860000 -22.3380830000 - H -33.2211760000 -59.0164470000 -18.5544340000 - H -34.1840580000 -60.1743110000 -18.7096890000 - H -58.6895000000 -32.9525920000 -30.0361420000 - H -59.7205990000 -32.6747870000 -28.9630370000 - H -46.4911680000 -52.4336380000 -28.7351820000 - H -46.7506970000 -53.7635260000 -29.4104130000 - H -31.7824750000 -40.5388150000 -9.8071970000 - H -30.7177490000 -40.0108390000 -10.7450110000 - H -48.9455900000 -34.2533060000 -10.7399740000 - H -48.0265980000 -35.1438520000 -9.9311010000 - H -62.2038590000 -35.4622030000 -13.5671670000 - H -60.9171950000 -34.7916270000 -13.1350560000 - H -54.1325420000 -32.5951220000 -3.7551270000 - H -52.9960870000 -32.2494150000 -4.6936640000 - H -46.8826120000 -59.4712290000 -10.7501100000 - H -48.3099270000 -59.9512500000 -10.9058220000 - H -56.8196830000 -49.5012480000 -8.3948860000 - H -57.4318740000 -50.6798790000 -7.6682870000 - H -50.3616710000 -49.7378470000 -9.2613210000 - H -51.6330390000 -50.4628950000 -8.8742520000 - H -49.4009770000 -28.8758640000 -2.6655090000 - H -48.5686200000 -29.4465870000 -3.7939390000 - H -55.3127180000 -56.5262190000 -6.8312090000 - H -56.6167170000 -56.2152010000 -7.5345930000 - H -45.2475390000 -44.3703520000 -15.0565830000 - H -44.0354660000 -45.1143710000 -14.5377290000 - H -53.0897620000 -39.7359500000 -7.7450830000 - H -52.0747980000 -39.3479030000 -6.6909660000 - H -58.5149590000 -60.4356560000 -6.9894870000 - H -57.1295160000 -60.2385280000 -7.5670540000 - H -51.4450710000 -43.4213920000 -8.3724750000 - H -52.2285320000 -42.2527940000 -7.8134920000 - H -55.0118270000 -44.0134440000 -2.5432430000 - H -54.1332660000 -45.2343790000 -2.3719390000 - H -60.2240990000 -38.6815590000 -5.4884520000 - H -61.1909300000 -37.5472660000 -5.7539940000 - H -55.0351440000 -47.0039380000 -12.0532150000 - H -53.5876420000 -47.3102940000 -12.3738080000 - H -61.5751540000 -32.6153530000 -12.0046280000 - H -60.9655950000 -31.2586530000 -11.7223190000 - H -46.8307690000 -42.2506270000 -9.5322300000 - H -46.2951240000 -43.6662410000 -9.5640980000 - H -57.1417140000 -35.7108590000 -6.1762400000 - H -56.0592870000 -36.5003620000 -6.8811720000 - H -48.3039090000 -3.5390760000 -5.9357430000 - H -48.4632280000 -2.0696800000 -6.2634430000 - H -42.7103430000 -32.4900030000 -9.8846930000 - H -42.1778410000 -31.1889960000 -9.3228070000 - H -54.5406850000 -57.3122860000 -16.2184130000 - H -53.4620870000 -57.1377030000 -17.2662880000 - H -45.2497730000 -49.2821820000 -14.0114440000 - H -44.4526270000 -48.0059990000 -14.1782040000 - H -57.6542540000 -33.1811380000 -4.8223830000 - H -58.9539600000 -33.8955540000 -4.5186270000 - H -53.2287480000 -36.6584360000 -9.9015450000 - H -54.6858280000 -36.7822220000 -10.2933230000 - H -2.3089880000 -47.5750290000 -12.3435690000 - H -1.0525450000 -48.0940750000 -11.6773580000 - H -56.0110620000 -45.5545530000 -6.2822150000 - H -55.2536230000 -46.5038450000 -5.3783200000 - H -59.7870010000 -50.3488390000 -1.4182900000 - H -61.0223660000 -51.1118190000 -0.9897700000 - H -52.0055080000 -36.1427080000 -15.2687050000 - H -51.7717740000 -37.4969990000 -14.6337560000 - H -59.7455790000 -44.8613650000 -9.6223340000 - H -58.4722310000 -44.5517720000 -10.3803790000 - H -51.3573100000 -33.1102140000 -14.3448010000 - H -50.9092720000 -31.7217210000 -13.9407670000 - H -57.1257770000 -39.3296190000 -12.9556970000 - H -56.5557190000 -40.7274240000 -13.0700150000 - H -48.9320100000 -1.8101010000 -14.0619370000 - H -49.1207540000 -0.3311130000 -14.3243580000 - H -53.1766580000 -44.3854730000 -9.1573450000 - H -53.9768880000 -43.9496250000 -10.3662970000 - H -57.4487780000 -28.5025900000 -59.5794180000 - H -56.3055000000 -28.7926410000 -60.5284610000 - H -59.2454660000 -44.7027690000 -5.3518830000 - H -59.1239800000 -45.7456520000 -6.4425390000 - H -46.1199950000 -32.0438090000 -15.6108970000 - H -46.0549460000 -30.5322610000 -15.6646430000 - H -58.7979420000 -42.0426570000 -7.5936940000 - H -58.6385050000 -40.9366380000 -8.6150640000 - H -54.1602210000 -48.4749300000 -15.5059430000 - H -54.6765070000 -48.2917630000 -14.0946340000 - H -57.3086020000 -50.6731400000 -30.8071990000 - H -57.6839910000 -50.7042630000 -29.3409070000 - H -49.5348450000 -49.8354640000 -11.4325800000 - H -49.7649570000 -48.9281190000 -12.6223990000 - H -30.7021790000 -46.4280900000 -6.9855660000 - H -29.8457080000 -45.6171600000 -6.0364910000 - H -57.6197660000 -42.2793340000 -5.2846780000 - H -58.1369720000 -40.9106640000 -5.6734380000 - H -50.2534680000 -44.8615880000 -17.0397350000 - H -49.6413250000 -44.7420840000 -18.4191900000 - H -51.5259370000 -37.9087890000 -4.8605980000 - H -51.5863570000 -37.0556420000 -6.1097510000 - H -59.2334380000 -39.0416820000 -35.8341940000 - H -59.5164670000 -38.1932680000 -37.0556610000 - H -58.1838090000 -43.1135610000 -12.4804600000 - H -57.4452490000 -42.9640910000 -13.7935030000 - H -55.6130690000 -38.5929710000 -20.2123670000 - H -54.1303620000 -38.4925030000 -20.5011220000 - H -52.2779000000 -41.7585980000 -4.6437080000 - H -53.0428300000 -41.3652430000 -5.8895200000 - H -44.6972610000 -39.2620620000 -7.4321080000 - H -44.8442370000 -40.3922560000 -6.4356370000 - H -45.8881480000 -30.9902620000 -13.4579000000 - H -45.9154650000 -32.2792000000 -12.6643080000 - H -50.7348800000 -40.3008280000 -4.1786720000 - H -50.7685990000 -40.1635080000 -2.6713900000 - H -56.8433590000 -32.3189600000 -11.8079200000 - H -57.7550150000 -33.4845650000 -12.1275200000 - H -47.2746480000 -39.9575430000 -9.2799020000 - H -46.0940690000 -40.2329790000 -8.3731150000 - H -50.2532610000 -42.8780860000 -16.5334420000 - H -50.5002940000 -41.4107360000 -16.2546030000 - H -55.3640280000 -55.1714410000 -11.2155090000 - H -55.9521530000 -55.1490620000 -12.6103220000 - H -57.7379560000 -49.5866450000 -1.8846950000 - H -58.4850200000 -48.9984540000 -3.0627530000 - H -51.7518340000 -56.0208160000 -17.8536490000 - H -52.8573110000 -55.6629200000 -18.8240750000 - H -63.2288790000 -32.4983220000 -8.6320820000 - H -62.0864340000 -31.7249710000 -8.0086690000 - H -56.2375210000 -31.7030070000 -17.5588730000 - H -55.3863330000 -30.5665550000 -18.0840910000 - H -59.9937000000 -44.5415050000 -3.2708200000 - H -58.8975760000 -45.4601710000 -2.7743730000 - H -46.6953490000 -35.0921000000 -13.7667790000 - H -47.4199010000 -36.0662640000 -14.6711700000 - H -55.4307580000 -32.7828200000 -5.9177570000 - H -56.2569540000 -31.5413090000 -6.1784200000 - H -57.5138390000 -35.1869350000 -3.4371450000 - H -58.4256350000 -36.3713230000 -3.1968380000 - H -60.0316030000 -47.8370770000 -27.9732000000 - H -60.2417740000 -48.0744890000 -26.4928760000 - H -58.2554670000 -38.5356240000 -7.9704160000 - H -59.4957640000 -38.6747220000 -8.8272770000 - H -61.4149420000 -43.2931500000 -4.4126920000 - H -62.2370680000 -44.3112860000 -3.6515060000 - H -48.7725160000 -34.8752530000 -13.0942300000 - H -49.5845320000 -33.6185660000 -12.8634430000 - H -49.5035750000 -37.8962260000 -11.1055410000 - H -49.5142940000 -38.6599420000 -9.7984380000 - H -43.9712170000 -34.4124260000 -8.6571420000 - H -44.9078970000 -33.8477480000 -9.7038820000 - H -60.3673090000 -44.6685920000 -7.5605280000 - H -61.5474830000 -44.2329100000 -8.4027070000 - H -55.0945880000 -42.5439440000 -13.6520550000 - H -55.6960790000 -42.5006540000 -15.0406630000 - H -48.5294140000 -38.2677980000 -13.4161770000 - H -49.4165730000 -39.3875450000 -12.9151700000 - H -53.9169880000 -47.1467170000 -1.4690460000 - H -52.5518250000 -46.5027900000 -1.5855910000 - H -51.7116410000 -35.0383030000 -5.4757600000 - H -50.9747750000 -35.0055000000 -6.7978220000 - H -41.4709100000 -38.9731070000 -14.2396660000 - H -41.7771030000 -38.3631490000 -15.5909950000 - H -56.5860590000 -45.9614700000 -11.1398210000 - H -57.6623840000 -47.0260620000 -11.1477580000 - H -51.2727630000 -30.0837720000 -4.4203210000 - H -50.4528870000 -30.9318600000 -5.3692390000 - H -48.3515070000 -39.8698710000 -4.3703780000 - H -48.0229130000 -38.4512340000 -4.7843740000 - H -57.9244920000 -28.9943930000 -2.8625000000 - H -56.8687210000 -28.2402520000 -2.0824290000 - H -55.6269400000 -50.2033380000 -11.2711000000 - H -54.5722530000 -51.2885090000 -11.2271350000 - H -51.4049840000 -47.8261670000 -7.6352960000 - H -51.6452520000 -46.4612830000 -7.0259860000 - H -39.5282470000 -39.5182870000 -30.1754320000 - H -40.6849830000 -39.0948220000 -29.2953560000 - H -37.5100650000 -32.0294410000 -61.0055010000 - H -37.1396630000 -33.4768270000 -61.2499820000 - H -38.3302330000 -59.6700080000 -11.1136300000 - H -38.1409240000 -58.9141830000 -12.4116230000 - H -53.1237810000 -59.3314260000 -16.0919860000 - H -51.8210700000 -59.9732280000 -15.6642870000 - H -56.0469550000 -28.5478060000 -12.2369350000 - H -55.3407440000 -27.2128140000 -12.3416110000 - H -53.0574490000 -50.1181660000 -2.8074490000 - H -52.7998560000 -50.0415780000 -1.3175910000 - H -54.1174030000 -25.4303960000 -21.5942940000 - H -53.9831820000 -26.8384290000 -22.1340370000 - H -55.2128410000 -48.0333440000 -56.4284730000 - H -55.4877030000 -48.4938820000 -57.8441890000 - H -42.9864720000 -42.5783660000 -12.3449800000 - H -43.3007390000 -41.9602700000 -10.9992130000 - H -55.7838690000 -36.7444360000 -3.5890700000 - H -54.3501910000 -37.1377760000 -3.8749820000 - H -44.5461220000 -40.0557650000 -11.6002590000 - H -45.2688890000 -40.6961580000 -10.4343260000 - H -57.0747600000 -58.2641200000 -11.1396000000 - H -55.6493470000 -58.3563190000 -11.6411910000 - H -55.2473520000 -42.7013980000 -4.5168180000 - H -55.5970960000 -44.1743380000 -4.5217670000 - H -52.5417180000 -41.5824880000 -20.0999180000 - H -51.6248240000 -41.8039780000 -21.2840390000 - H -33.1936150000 -36.5734500000 -9.2122300000 - H -32.2869240000 -37.3077380000 -8.2475400000 - H -2.8591070000 -32.5484630000 -33.6272340000 - H -2.0872700000 -32.2136990000 -32.3686260000 - H -51.9441550000 -34.0351170000 -16.6477910000 - H -51.9313350000 -35.4174890000 -17.2648640000 - H -51.5969620000 -60.0103590000 -11.1116220000 - H -52.7831780000 -60.3389610000 -10.2302540000 - H -48.9603140000 -35.3184210000 -62.3200280000 - H -48.8125380000 -36.6455650000 -61.6067630000 - H -52.3518860000 -39.4314880000 -16.2398760000 - H -51.9259030000 -40.1615080000 -14.9838890000 - H -25.4479570000 -40.0460310000 -27.5676460000 - H -25.1197320000 -38.8056970000 -28.3712230000 - H -60.7327480000 -32.1137260000 -26.6635120000 - H -62.2393650000 -32.2619820000 -26.6591150000 - H -54.1347410000 -41.5286180000 -11.5975820000 - H -53.4624190000 -42.4666320000 -12.5773810000 - H -42.9524990000 -32.8617740000 -15.3441860000 - H -43.2432470000 -34.3434110000 -15.4542520000 - H -4.0388830000 -46.9153120000 -5.0815910000 - H -4.5473270000 -47.3716710000 -6.4325600000 - H -61.0833840000 -58.6124400000 -1.0469730000 - H -62.1759710000 -58.5498780000 -2.0930300000 - H -57.6543500000 -38.3654280000 -5.2267800000 - H -57.9747090000 -39.3512660000 -4.1234270000 - H -36.4961700000 -45.8927730000 -60.7063910000 - H -35.3021170000 -46.4087100000 -61.4809500000 - H -54.1366560000 -39.3698300000 -11.9878960000 - H -53.7244850000 -39.4910510000 -10.5362360000 - H -57.8682880000 -44.1843290000 -7.7584190000 - H -56.7514270000 -43.1630820000 -7.7187780000 - H -28.0505120000 -34.9974590000 -12.0021360000 - H -27.5154690000 -34.2270420000 -13.1904470000 - H -59.0927680000 -36.1869620000 -11.2875110000 - H -57.6571830000 -36.5072660000 -11.6458350000 - H -55.3125400000 -50.5672530000 -3.4117380000 - H -55.6394110000 -51.4720960000 -4.5806310000 - H -51.8693600000 -44.4138170000 -3.8536270000 - H -51.6049210000 -45.1370160000 -5.1570650000 - H -55.1931170000 -49.0977500000 -5.5972510000 - H -54.6807260000 -48.7142760000 -6.9692200000 - H -43.4368230000 -39.1879660000 -15.4239460000 - H -44.3098490000 -40.2900690000 -15.9852740000 - H -56.0800670000 -43.5658790000 -11.6373460000 - H -56.6627040000 -43.6143370000 -10.2408930000 - H -51.8922030000 -29.9961910000 -2.0441300000 - H -53.0285080000 -29.1502200000 -2.5780220000 - H -32.5940940000 -43.3913280000 -7.6225850000 - H -32.8525290000 -44.3132760000 -8.7952390000 - H -57.1699490000 -49.9681000000 -4.5947240000 - H -58.5602100000 -50.0102380000 -5.1924660000 - H -46.3130420000 -41.4070380000 -19.8134110000 - H -45.5040830000 -40.1351030000 -19.9536320000 - H -53.8957360000 -39.2660660000 -2.1241480000 - H -54.3158950000 -40.5644030000 -1.4686480000 - H -49.8036430000 -46.4088900000 -8.4582110000 - H -49.1453670000 -45.2935020000 -7.6743260000 - H -62.2956340000 -35.9667920000 -6.9083320000 - H -60.9463280000 -35.9840900000 -7.5946050000 - H -55.9495560000 -55.0890160000 -15.5935020000 - H -57.4190420000 -55.4412890000 -15.5017840000 - H -54.9378290000 -25.9943460000 -62.2441970000 - 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-61.4483980000 -24.7649180000 - H -40.9014330000 -56.9891020000 -14.8061220000 - H -41.2027050000 -58.2284780000 -15.6216430000 - H -44.9699180000 -45.4963330000 -26.3459880000 - H -44.2503430000 -45.0416320000 -25.0940480000 - H -35.8601830000 -45.5670600000 -21.2138430000 - H -35.1875070000 -44.3357090000 -21.7823300000 - H -39.0615840000 -56.5374100000 -17.9864020000 - H -40.1213030000 -55.5168660000 -17.6294970000 - H -41.3648800000 -51.6781870000 -24.4674170000 - H -42.6583320000 -51.0182100000 -24.8955600000 - H -41.6710390000 -61.0830550000 -29.4005190000 - H -41.2259980000 -61.1795920000 -27.9567340000 - H -42.3858560000 -48.8817020000 -21.0376490000 - H -43.3462330000 -47.7115370000 -21.0207680000 - H -52.1184260000 -60.5041110000 -19.3687150000 - H -52.0957050000 -60.8987300000 -17.9073280000 - H -42.0415790000 -60.6222020000 -22.9338610000 - H -43.1116960000 -60.2736160000 -21.9213230000 - H -33.1417810000 -49.1386750000 -28.9109200000 - H -33.1474500000 -49.9273790000 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-48.8462810000 -16.9305840000 - H -51.9427630000 -48.9320200000 -18.1683060000 - H -46.5798410000 -55.6184390000 -20.4271350000 - H -46.6641590000 -55.2128850000 -21.8832640000 - H -41.7730960000 -52.0779280000 -27.1189520000 - H -42.3990660000 -52.7157870000 -25.8969890000 - H -35.7513590000 -3.5095460000 -24.8064150000 - H -35.2113390000 -2.1600370000 -25.2296180000 - H -3.3044370000 -56.9646170000 -19.7433370000 - H -4.3883550000 -56.8423210000 -18.6935470000 - H -43.8775850000 -52.9267120000 -23.1888290000 - H -43.1170850000 -54.1754890000 -23.5813750000 - H -42.8219600000 -58.7791200000 -57.7625020000 - H -43.1133060000 -58.1145020000 -59.0911460000 - H -36.2155710000 -35.2515990000 -23.2075310000 - H -36.7570850000 -35.2346890000 -24.6211690000 - H -32.2289140000 -55.7103130000 -19.9501350000 - H -32.7439960000 -56.8982920000 -20.7345400000 - H -39.7607940000 -52.9199620000 -23.6831370000 - H -40.2464240000 -53.8604020000 -24.7655550000 - H -34.6024530000 -43.6121470000 -27.6999080000 - H -34.3641080000 -43.0186710000 -26.3277300000 - H -4.3111680000 -49.8037130000 -21.8786880000 - H -4.8715960000 -50.4656680000 -23.1195070000 - H -35.3888450000 -49.8819090000 -31.3854640000 - H -36.4625570000 -48.9041070000 -31.8131800000 - H -31.3480840000 -55.9007170000 -24.8593550000 - H -31.2814820000 -54.4231460000 -24.5364890000 - H -32.1990590000 -58.0738810000 -3.4843020000 - H -32.6475000000 -58.0154230000 -4.9290780000 - H -45.2704510000 -59.5200760000 -21.3732010000 - H -44.4130050000 -58.2968600000 -21.6190160000 - H -49.3976050000 -60.5984810000 -12.8266830000 - H -50.1817440000 -59.3045970000 -12.8803850000 - H -34.2027480000 -49.2835840000 -24.2903880000 - H -34.6860970000 -48.0555960000 -23.5485550000 - H -45.9311610000 -51.4310560000 -19.3892800000 - H -47.0441560000 -50.4069860000 -19.4557450000 - H -49.9913070000 -57.7178430000 -5.6472500000 - H -49.7062720000 -56.8966850000 -4.4077540000 - H -40.0193000000 -26.8415000000 -26.8912120000 - H 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-41.6762120000 -31.2087490000 - H -41.3248510000 -55.6966850000 -25.3100070000 - H -41.0702070000 -56.3702940000 -23.9783520000 - H -38.6838580000 -54.4771500000 -18.9633870000 - H -38.4476010000 -52.9823010000 -18.9246020000 - H -40.1993250000 -59.0199290000 -19.1233610000 - H -40.6937290000 -57.5951370000 -19.2553700000 - H -37.6458830000 -1.8862750000 -22.9863460000 - H -36.8155000000 -1.4916380000 -24.1891020000 - H -31.2368660000 -45.9333500000 -23.6058190000 - H -31.7133100000 -45.5867370000 -25.0003640000 - H -42.0532660000 -34.8724230000 -31.2827070000 - H -42.9583710000 -35.8547250000 -31.9952810000 - H -36.6264320000 -47.5504310000 -16.0677860000 - H -37.4245090000 -48.6522660000 -15.4037610000 - H -37.8326420000 -53.4453390000 -14.6562170000 - H -38.7529420000 -52.3025960000 -14.2832820000 - H -42.0806240000 -47.5570210000 -14.0348540000 - H -42.3276530000 -49.0189610000 -13.7289080000 - H -42.8169040000 -28.1840840000 -29.1847320000 - H -41.3678330000 -27.7867240000 -28.9998210000 - H -35.5240690000 -29.3998280000 -28.4384300000 - H -36.8611020000 -29.9028720000 -28.9396140000 - H -37.1033100000 -57.9494500000 -19.6620410000 - H -37.8248340000 -58.9648980000 -20.5223690000 - H -39.0230280000 -46.2743040000 -9.4813990000 - H -38.9404120000 -46.3569470000 -10.9907830000 - H -44.5039010000 -39.3303550000 -27.0012390000 - H -44.0184570000 -39.0114030000 -25.6032010000 - H -38.6698090000 -52.1946560000 -25.8643310000 - H -37.1668690000 -52.3639900000 -25.7980490000 - H -42.5599860000 -45.2689930000 -63.3278370000 - H -43.7223840000 -44.9422880000 -62.4146070000 - H -35.4263970000 -2.3792320000 -22.6237070000 - H -35.2664820000 -3.1805220000 -21.3492440000 - H -34.6420580000 -46.6359160000 -58.4776590000 - H -35.5657900000 -45.8744870000 -57.5509230000 - H -33.2794400000 -55.4451800000 -17.6629750000 - H -32.3483270000 -54.3726000000 -18.1868980000 - H -35.9010790000 -59.7826820000 -23.8471390000 - H -36.9076750000 -58.6542830000 -23.9204500000 - H 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-55.9996660000 -22.3090370000 - H -44.4315520000 -56.1053480000 -20.8644120000 - H -39.3662960000 -50.8533130000 -15.9776640000 - H -39.3360240000 -50.3001550000 -14.5687660000 - H -38.0140650000 -51.4792550000 -11.8981720000 - H -39.4463420000 -51.4250520000 -11.4107920000 - H -60.9311890000 -48.1796660000 -19.8514070000 - H -59.4897870000 -48.1519930000 -19.3893570000 - H 0.1763180000 -44.0498190000 -20.6669530000 - H -0.8688460000 -44.7661220000 -19.8384390000 - H -40.0151260000 -38.7352500000 -10.5353870000 - H -40.1948520000 -40.1981960000 -10.1898700000 - H -41.1442900000 -44.8526920000 -22.4077230000 - H -41.9380770000 -45.8203310000 -21.5559760000 - H -51.5840980000 -49.5272140000 -21.8040780000 - H -52.8652400000 -48.7436390000 -21.6128150000 - H -44.0188710000 -58.7997680000 -11.5011290000 - H -44.7688850000 -57.7633260000 -12.3105490000 - H -42.2769590000 -56.8856760000 -16.8182340000 - H -43.0996480000 -55.6165350000 -16.8842660000 - H -58.2078820000 -49.5894960000 -19.0811370000 - H -57.5437130000 -48.3707110000 -18.4767050000 - H -44.0643420000 -52.2858330000 -29.7936040000 - H -44.1919600000 -52.7399810000 -31.2321300000 - H -52.1857640000 -55.1673110000 -30.6647340000 - H -51.9632870000 -54.9310800000 -32.1434470000 - H -38.8422990000 -48.8116070000 -23.8731440000 - H -37.8129030000 -47.7368540000 -23.5953940000 - H -41.1718760000 -54.3258670000 -20.3739600000 - H -42.5916020000 -53.9489850000 -20.7403380000 - H -46.1736890000 -35.9388810000 -22.5634240000 - H -46.4482740000 -34.6611750000 -21.7992480000 - H -32.0213470000 -54.1367500000 -21.1451580000 - H -32.9064910000 -52.9093570000 -21.1013190000 - H -46.8646470000 -3.7393730000 -31.6118070000 - H -48.1812990000 -4.2629510000 -32.1449020000 - H -34.1668710000 -51.1770630000 -10.0574090000 - H -34.1926320000 -51.8996170000 -11.3875020000 - H -45.2704440000 -52.4334850000 -17.6405600000 - H -46.2573090000 -52.1690720000 -16.5233860000 - H -55.2483780000 -51.2234360000 -20.6543390000 - H 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-57.0760200000 -13.4097220000 - H -30.1442600000 -58.6320900000 -11.6930290000 - H -31.0283940000 -57.7362940000 -12.5343090000 - H -35.7915870000 -54.4998170000 -2.3310570000 - H -37.0652700000 -54.4741420000 -1.5131520000 - H -38.3002390000 -28.4474150000 -11.6880880000 - H -37.8029010000 -28.7332000000 -10.2870610000 - H -35.0132290000 -46.6569170000 -7.1166510000 - H -35.3463720000 -46.6894800000 -8.5930830000 - H -37.0385890000 -38.6505940000 -9.7979790000 - H -36.0866450000 -38.5735670000 -10.9726130000 - H -42.9341710000 -55.3323700000 -9.6179800000 - H -42.5472480000 -56.4957940000 -8.7299310000 - H -38.8432740000 -57.3514050000 -27.3391230000 - H -39.1954800000 -58.8119850000 -27.5250080000 - H -35.1606520000 -40.5638250000 -10.8051540000 - H -33.9480210000 -39.6803570000 -11.0074020000 - H -35.2022620000 -55.2888640000 -10.9385110000 - H -35.9369860000 -54.4609400000 -11.9712830000 - H -40.2167760000 -52.1399040000 -5.5908390000 - H -40.8590100000 -52.9866820000 -6.6689850000 - H -44.9286030000 -52.8485560000 -4.0466330000 - H -44.3714800000 -52.5130790000 -2.6795320000 - H -33.5002490000 -58.7615770000 -6.9169130000 - H -33.2118470000 -60.2269090000 -6.6688750000 - H -31.6126070000 -55.2017860000 -9.1273040000 - H -30.9781340000 -55.7387870000 -10.3925980000 - H -38.0120560000 -58.6144410000 -3.2433600000 - H -37.1270150000 -59.1191950000 -2.1236190000 - H -40.1463990000 -58.1496030000 -0.2669260000 - H -39.4182040000 -58.1268800000 -1.5939950000 - H -28.1574500000 -45.5411860000 -11.0303330000 - H -29.1969170000 -44.4411990000 -11.0681680000 - H -36.2112040000 -51.9940120000 -0.7701910000 - H -35.6437880000 -50.7397130000 -1.4000070000 - H -41.3136650000 -43.3973930000 -7.3038500000 - H -40.5119910000 -44.5940930000 -6.8378860000 - H -36.1929560000 -58.4855060000 -8.0301750000 - H -35.7482400000 -59.9248070000 -7.8800580000 - H -46.1688150000 -31.2123540000 -6.4327480000 - H -46.3899880000 -32.6225200000 -6.9371380000 - H -33.7272310000 -42.4041870000 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-37.7218060000 -9.4394230000 - H -46.0609190000 -32.0950910000 -4.2770370000 - H -45.6281810000 -31.5413800000 -2.9361280000 - H -36.1517660000 -49.3049330000 -12.4131880000 - H -34.7006690000 -49.0925810000 -12.7888460000 - H -39.9518930000 -53.5634000000 -0.4633270000 - H -41.0873480000 -52.5984590000 -0.7307690000 - H -34.9828960000 -56.3358940000 -6.6169060000 - H -36.4834530000 -56.5128360000 -6.5224960000 - H -34.4523110000 -61.5039680000 -32.0762800000 - H -35.9634080000 -61.4308230000 -32.1322510000 - H -38.0662940000 -55.6519760000 -9.3612640000 - H -37.5408680000 -55.6262940000 -10.7808290000 - H -53.2146470000 -5.6690270000 -11.2989260000 - H -53.1007060000 -5.4822730000 -12.7969360000 - H -45.0361070000 -52.7605330000 -6.0095500000 - H -43.6126090000 -52.2629280000 -5.8756150000 - H -29.3873030000 -49.9342110000 -9.8824100000 - H -29.8501630000 -49.4989300000 -8.5082980000 - H -36.5124210000 -52.2711510000 -4.7715590000 - H -36.6626450000 -51.8661380000 -6.2225220000 - H 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-45.5648520000 -61.5364490000 - H -53.6859700000 -45.4306820000 -6.2047690000 - H -52.7731650000 -44.4887410000 -6.9606990000 - H -46.7203110000 -58.2875650000 -0.5371260000 - H -45.6319030000 -59.3382410000 -0.4793100000 - H -54.1331340000 -32.4517670000 -60.8653990000 - H -55.3857430000 -32.8000190000 -60.0897800000 - H -50.3622820000 -53.2600370000 -4.5982820000 - H -49.8936580000 -51.8263560000 -4.7280720000 - H -2.1900160000 -30.8805990000 -3.3366970000 - H -3.1402030000 -29.7048880000 -3.2545760000 - H -45.5149200000 -45.4747750000 -8.4713300000 - H -44.2683170000 -45.1395180000 -7.6804580000 - H -47.2411090000 -56.6305800000 -8.1187880000 - H -46.1962070000 -57.1177730000 -7.1376070000 - H -35.1922060000 -57.3464290000 -3.7458550000 - H -35.5233590000 -57.8634450000 -2.3620460000 - H -37.3497210000 -45.8801270000 -7.7743300000 - H -38.2478700000 -44.9325910000 -7.0079100000 - H -50.1100410000 -58.0257480000 -2.0675920000 - H -50.1092500000 -59.1673490000 -3.0618970000 - H 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-28.5469460000 - H -44.4928720000 -51.4862590000 -27.5527340000 - H -50.1388040000 -47.9823810000 -24.5378700000 - H -50.0262150000 -49.4184480000 -25.0036270000 - H -0.9543770000 -32.7935520000 -17.2943970000 - H -1.1990010000 -33.6423650000 -18.5238570000 - H -48.0582210000 -30.5670030000 -24.4940480000 - H -47.6327590000 -29.8942680000 -23.2062960000 - H -38.7425480000 -29.9473580000 -22.4902300000 - H -38.5761880000 -29.6924690000 -21.0072420000 - H -34.4594840000 -27.0805410000 -30.6156020000 - H -33.5228600000 -28.2680450000 -30.5487810000 - H -33.9924850000 -37.6534320000 -19.1130050000 - H -34.6608460000 -38.3970270000 -17.9762300000 - H -36.3529250000 -50.3764130000 -16.5650800000 - H -36.0667000000 -50.1959350000 -15.0894790000 - H -33.0216960000 -30.9061590000 -26.4267170000 - H -33.2289530000 -31.1998510000 -24.9561100000 - H -41.7577470000 -59.9327750000 -10.7700810000 - H -41.7900480000 -58.4993050000 -11.2558940000 - H -38.5637450000 -43.0437560000 -59.2007290000 - H 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-33.6817900000 -12.2193640000 - H -36.4027940000 -40.1214250000 -22.7188480000 - H -37.6638190000 -39.7262730000 -21.9802230000 - H -43.7970880000 -32.5578940000 -22.1032700000 - H -42.8437950000 -33.5739850000 -22.6954570000 - H -39.8874930000 -43.4206840000 -30.7166480000 - H -39.6024920000 -41.9338550000 -30.7196900000 - H -45.3938480000 -43.5419610000 -20.9010600000 - H -46.2513460000 -44.7660420000 -21.1423490000 - H -33.5195720000 -34.3185560000 -24.0331400000 - H -33.1467430000 -33.0210180000 -23.3480950000 - H -49.3946250000 -51.1830370000 -23.7246650000 - H -50.7569990000 -51.4981860000 -24.3047630000 - H -29.9555830000 -61.0073170000 -10.1295900000 - H -30.1706490000 -62.1582370000 -11.0892910000 - H -31.3820800000 -41.0854810000 -25.0637770000 - H -31.7169970000 -39.6819640000 -24.6056670000 - H -37.3929830000 -31.3917600000 -23.8185730000 - H -36.7408440000 -32.7416830000 -23.6080560000 - H -38.1139560000 -51.3019460000 -3.6616900000 - H -37.7429170000 -50.6297230000 -2.3569520000 - H -44.6399030000 -36.6987920000 -30.1748970000 - H -45.5853910000 -37.5646200000 -29.3697320000 - H -35.1595240000 -33.1674240000 -25.9730680000 - H -33.6585130000 -32.9883320000 -25.8906850000 - H -36.6102050000 -2.2815220000 -30.8230960000 - H -35.3184320000 -2.9052890000 -30.3392220000 - H -0.2933380000 -37.4248190000 -17.1717310000 - H 0.2886700000 -38.8146270000 -17.0247750000 - H -34.8515280000 -0.5321400000 -19.5233410000 - H -35.6003860000 -0.9111500000 -18.2633970000 - H -38.3691420000 -35.0059970000 -23.1397640000 - H -39.3176080000 -34.7087100000 -21.9978670000 - H -38.5286210000 -61.2696970000 -26.0291610000 - H -37.2160480000 -60.5177900000 -26.0898350000 - H -41.4337240000 -41.5148640000 -26.1314600000 - H -40.1373670000 -40.9352060000 -25.6067190000 - H -30.3212790000 -37.6712450000 -13.8795570000 - H -31.3215220000 -38.7859190000 -14.1007170000 - H -43.4420180000 -44.4840890000 -23.1621500000 - H -44.8454250000 -44.0695520000 -22.7742000000 - H 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-58.8326470000 -25.0464070000 - H -3.1977440000 -59.6845990000 -24.0084600000 - H -58.6915740000 -29.1229060000 -13.4341850000 - H -57.4449530000 -29.9321890000 -13.7220930000 - H -40.2735490000 -43.3772980000 -27.7500380000 - H -39.6147720000 -44.6828040000 -28.1419080000 - H -34.6207170000 -33.0950110000 -18.1967480000 - H -34.8375990000 -32.1577150000 -17.0278450000 - H -29.5940130000 -42.2852990000 -2.4107440000 - H -28.2531410000 -42.9094500000 -2.7338430000 - H -32.7012840000 -40.7198100000 -29.3736190000 - H -31.4864730000 -41.3145060000 -30.0536660000 - H -42.0506500000 -44.9485590000 -27.8606750000 - H -42.6061500000 -45.7033260000 -26.6717080000 - H -36.7511300000 -37.7497240000 -25.7706640000 - H -35.9118220000 -37.6857970000 -24.5123440000 - H -49.0179620000 -41.1957750000 -28.9364090000 - H -48.7886220000 -42.0648440000 -27.7182060000 - H -39.5328170000 -29.5590270000 -24.3879260000 - H -38.1549370000 -28.9627390000 -24.5823020000 - H -0.2614760000 -41.6668280000 -20.0270180000 - H 0.0478700000 -41.7450690000 -18.5471270000 - H -35.0072510000 -31.0630820000 -23.8271120000 - H -34.0848430000 -31.1420050000 -22.6292680000 - H -45.4495370000 -61.5739170000 -27.7879380000 - H -46.1817740000 -61.1220140000 -29.0335340000 - H -44.5849570000 -36.4836530000 -18.6639980000 - H -44.2994010000 -37.5667280000 -19.6824780000 - H -31.0569860000 -37.9692910000 -11.7278210000 - H -31.1436270000 -37.9992130000 -10.2166980000 - H -36.6411050000 -42.1795220000 -26.0863330000 - H -36.5651340000 -43.2014350000 -24.9719640000 - H -33.8194340000 -30.5998530000 -20.2503950000 - H -33.1671080000 -29.3650650000 -19.6658740000 - H -41.9483900000 -37.3981790000 -3.3081680000 - H -41.9970410000 -36.1796100000 -2.4111620000 - H -34.3178760000 -32.5511590000 -20.7221810000 - H -32.8982150000 -32.8050920000 -21.1825880000 - H -35.1574130000 -43.1226100000 -8.8620940000 - H -35.0882610000 -42.8347270000 -10.3467610000 - H -49.8135710000 -47.7999420000 -6.0963220000 - H 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-44.2453860000 -26.4358860000 - H -37.8756940000 -45.3917080000 -23.3720430000 - H -38.9136980000 -45.6715390000 -24.4379410000 - H -54.7563550000 -38.6350620000 -14.5390570000 - H -53.8780080000 -37.4242520000 -14.7721720000 - H -49.5173270000 -39.3875810000 -24.5971830000 - H -49.7629630000 -39.4082080000 -23.1034850000 - H -37.1948350000 -50.1101320000 -26.6823460000 - H -37.3532850000 -49.0262960000 -25.6373150000 - H -38.2231310000 -31.9750220000 -26.6144010000 - H -39.0777040000 -31.0946450000 -25.7275320000 - H -47.8979660000 -43.0171630000 -0.7682970000 - H -48.4745020000 -41.8335830000 -0.0208740000 - H -47.5051780000 -35.9122400000 -24.2163400000 - H -46.9367270000 -37.2839610000 -24.5115380000 - H -39.2075060000 -34.8347200000 -61.5950790000 - H -38.2448740000 -36.0020020000 -61.5432510000 - H -45.9107790000 -43.4607970000 -26.4461970000 - H -46.3628860000 -43.0819810000 -25.0519250000 - H -39.8457250000 -43.8318700000 -25.2006370000 - H -40.6427890000 -44.9672590000 -25.8068330000 - H -47.8239040000 -42.9853920000 -3.3430000000 - H -46.6362030000 -43.9240230000 -3.3276840000 - H -30.5963510000 -38.5842160000 -28.6506330000 - H -30.5137110000 -37.0737900000 -28.7112720000 - H -47.3237080000 -37.4605970000 -18.6338380000 - H -47.4419070000 -36.5179970000 -17.4550970000 - H -41.7803020000 -42.8380000000 -19.2698030000 - H -42.1928280000 -43.8703720000 -20.2973850000 - H -48.0033790000 -41.6223670000 -5.2585610000 - H -46.6437950000 -41.5700330000 -4.5947180000 - H -49.1431610000 -39.6028620000 -27.0231750000 - H -49.9405710000 -38.4114020000 -26.5369100000 - H -33.0596060000 -3.6083280000 -8.5410990000 - H -33.5931030000 -4.5261770000 -7.4618260000 - H -46.1421990000 -40.1799580000 -36.6097010000 - H -47.2975380000 -40.1299880000 -37.5867330000 - H -37.6238680000 -32.2872790000 -13.3344170000 - H -36.2960070000 -31.8189240000 -12.7782490000 - H -48.4300130000 -34.4957580000 -25.9248640000 - H -49.6206410000 -35.0145990000 -25.1469790000 - H 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-43.3428640000 -16.8492830000 - H -40.6068630000 -41.8609360000 -17.0479310000 - H -46.5836380000 -31.7793170000 -29.8841390000 - H -45.9982360000 -31.6500910000 -31.2742820000 - H -46.2322360000 -43.9774390000 -6.6304520000 - H -47.4315000000 -44.4096690000 -5.8138500000 - H -57.8543010000 -36.5614090000 -18.9347940000 - H -58.2495160000 -35.1004240000 -18.9698000000 - H -27.9665470000 -42.9418970000 -27.8983660000 - H -28.9450370000 -44.0674770000 -27.6385140000 - H -38.0210300000 -42.8746260000 -11.3144110000 - H -38.2599410000 -43.3216510000 -12.7409400000 - H -37.0079090000 -46.2652070000 -25.6330320000 - H -35.5526060000 -46.0088550000 -25.9620790000 - H -36.8658860000 -44.8232300000 -4.3887080000 - H -38.1788630000 -44.3504340000 -4.9756070000 - H -30.6927950000 -25.8233130000 -22.0086610000 - H -29.3017260000 -25.3720710000 -21.6172490000 - H -40.2780950000 -35.3193990000 -17.8960030000 - H -40.9149120000 -36.6707700000 -17.6507400000 - H -29.6650840000 -45.9860030000 -12.6816140000 - H -29.9343550000 -47.2723730000 -13.4330410000 - H -43.9533570000 -39.6429190000 -3.9579090000 - H -45.1712630000 -39.9262020000 -3.1044750000 - H -30.9065230000 -36.8197820000 -25.8076950000 - H -32.3858430000 -37.1237150000 -25.7021940000 - H -34.4067300000 -53.2076570000 -13.5568740000 - H -35.6720590000 -52.4357280000 -13.2487130000 - H -43.7598580000 -42.9408350000 -24.8924610000 - H -43.9408850000 -41.4942190000 -25.3004160000 - H -43.7705860000 -34.2818340000 -29.9738150000 - H -44.4339900000 -32.9793930000 -29.5795600000 - H -36.0031770000 -36.1267010000 -16.9200640000 - H -37.0914650000 -37.1453700000 -16.6557930000 - H -39.6191900000 -42.9784210000 -3.8088980000 - H -40.3071870000 -43.2310150000 -5.1335680000 - H -42.6808580000 -37.6391060000 -33.4687500000 - H -43.3752460000 -38.0919620000 -32.2020060000 - H -41.8831150000 -60.1025160000 -4.5597020000 - H -41.2029290000 -60.7960640000 -5.7208360000 - H -45.1247720000 -29.8246630000 -27.1203490000 - H 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-46.3703740000 -2.4682640000 - H -44.3614920000 -34.3859370000 -6.3131220000 - H -45.5276030000 -35.3010850000 -6.6206720000 - H -39.9159730000 -45.5797470000 -13.2694000000 - H -39.1029360000 -46.8482570000 -13.1219290000 - H -44.1859750000 -42.2565530000 -4.9540700000 - H -44.5474010000 -43.0939430000 -6.1623930000 - H -33.6951000000 -43.9693740000 -60.6012560000 - H -32.8590300000 -42.7073130000 -60.5922360000 - H -29.5538200000 -32.9346480000 -11.6216510000 - H -30.6906490000 -33.2077130000 -10.6599080000 - H -33.7554600000 -41.1563010000 -8.7791020000 - H -33.1867720000 -39.8433150000 -8.2845760000 - H -31.0079830000 -32.4777490000 -18.1285810000 - H -32.2779760000 -32.6566280000 -17.3242070000 - H -39.6946230000 -56.8873910000 -10.8050280000 - H -41.0585230000 -56.7221850000 -10.1691200000 - H -60.6162060000 -35.1719570000 -3.8431370000 - H -60.9178570000 -34.9920870000 -5.3157360000 - H -55.4203320000 -40.7018870000 -7.3630140000 - H -55.0012390000 -42.1447480000 -7.5485120000 - H -33.9628500000 -38.0740860000 -3.7889380000 - H -32.7984020000 -37.8787790000 -2.8414080000 - H -41.9606220000 -45.1011850000 -9.5727070000 - H -42.4550830000 -44.3890870000 -10.8138040000 - H -1.7707770000 -35.9552460000 -7.5837110000 - H -1.4963730000 -34.4666270000 -7.5589720000 - H -26.2929640000 -44.7750950000 -2.0742800000 - H -26.8614760000 -44.1711530000 -0.8078110000 - H -47.0343850000 -36.2299670000 -11.7306020000 - H -45.8832750000 -35.6617820000 -10.9281010000 - H -39.4011210000 -40.7093710000 -18.4755790000 - H -38.7814980000 -40.9929540000 -17.1237120000 - H -37.7199990000 -36.8576440000 -20.2846470000 - H -37.2858680000 -36.2231390000 -18.9804890000 - H -41.3909490000 -40.1663860000 -20.1584830000 - H -41.6501920000 -38.6926840000 -20.3884590000 - H -36.0537740000 -59.1936500000 -11.4278710000 - H -35.5145680000 -59.0693740000 -10.0187200000 - H -37.8617350000 -38.9147190000 -3.3872230000 - H -39.1705030000 -38.1561840000 -3.3268400000 - H -41.6121900000 -32.2196110000 -6.9014470000 - H -41.9548620000 -32.6247120000 -5.4835740000 - H -35.2957090000 -43.7352810000 -13.5577400000 - H -35.9271290000 -42.8080550000 -12.5411500000 - H -58.9170850000 -38.1150970000 -12.6916940000 - H -58.6887950000 -38.1200900000 -14.1882740000 - H -38.7481480000 -48.9617970000 -5.7633580000 - H -38.6801350000 -48.9087970000 -4.2519150000 - H -40.0245510000 -41.6825510000 -7.8187390000 - H -39.6255390000 -42.2635540000 -9.1585600000 - H -35.5243360000 -42.3255720000 -3.6988010000 - H -35.5227240000 -41.2410520000 -2.6425290000 - H -42.8370350000 0.4041250000 -13.9278400000 - H -43.0735460000 -0.1813500000 -15.3037680000 - H -48.1083390000 -45.5052660000 -16.9965580000 - H -46.6974340000 -45.5078660000 -16.4477070000 - H -44.7853100000 -36.1702020000 -15.0806610000 - H -45.0039120000 -36.9320580000 -16.3705000000 - H -37.3643620000 -39.0573450000 -14.9597670000 - H -37.1568880000 -37.6525300000 -14.4350340000 - H -39.9178080000 -46.9544830000 -5.5521000000 - H 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-23.3771660000 - H -43.1195070000 -42.4302080000 -16.4317890000 - H -44.0602540000 -42.3326280000 -15.2496850000 - H -34.8189280000 -51.2864630000 -33.4811860000 - H -36.0850430000 -50.4626020000 -33.3806790000 - H -47.2195730000 -32.0655880000 -22.4317170000 - H -46.9216730000 -32.4317340000 -20.9932840000 - H -45.0385710000 -39.7118240000 -13.8152140000 - H -45.9540280000 -38.8452050000 -12.9768790000 - H -48.3036450000 -32.7053520000 -16.1741800000 - H -49.7159860000 -32.3926660000 -15.7276220000 - H -29.4765350000 -48.4058250000 -1.3614820000 - H -30.7008920000 -48.8164370000 -2.1515730000 - H -26.7984590000 -40.1146480000 -25.1171870000 - H -27.9619150000 -39.7008350000 -25.9929860000 - H -39.4396400000 -32.1763680000 -3.8130050000 - H -38.1794060000 -32.9952550000 -3.6309870000 - H -41.5861060000 -39.1714640000 -0.5646730000 - H -42.3584520000 -37.9648650000 -1.0540570000 - H -38.9897620000 -45.1926380000 -0.8853850000 - H -38.3307670000 -43.8343890000 -0.9984390000 - H 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-38.1871020000 -15.8245460000 - H -34.2456420000 -39.3101270000 -15.3270740000 - H -41.2635410000 -45.5474780000 -15.2308890000 - H -41.8748720000 -44.8116190000 -14.0575680000 - H -63.3131350000 -5.9597510000 -12.0758400000 - H -61.9930430000 -5.4635140000 -11.5253840000 - H -26.7917960000 -33.2078310000 -33.6706810000 - H -25.8915890000 -33.5314740000 -34.8440430000 - H -40.0858420000 -44.0492660000 -62.1124580000 - H -41.4557170000 -44.5633270000 -61.7237690000 - H -40.5637740000 -35.5580970000 -11.2402560000 - H -40.4927120000 -34.2559040000 -10.4714000000 - H -38.4165600000 -44.3643320000 -9.1750690000 - H -39.7416350000 -44.2179200000 -9.8924490000 - H -60.0837170000 -41.2885240000 -35.4501150000 - H -60.6130270000 -40.7544770000 -36.7640870000 - H -42.1583990000 -41.9068660000 -3.1838230000 - H -43.4768350000 -42.5283930000 -2.7747670000 - H -38.2737760000 -46.2622020000 -19.0573140000 - H -39.0497660000 -45.9197320000 -20.3112870000 - H -31.2560390000 -31.1927510000 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-31.9921860000 -52.9895080000 - H -51.0844290000 -30.7662310000 -52.8813610000 - H -43.6109480000 -18.3951050000 -52.3733350000 - H -44.0622910000 -16.9577520000 -52.5223360000 - H -53.4089010000 -13.2532690000 -51.7301810000 - H -53.8400350000 -14.6263480000 -52.1999390000 - H -57.7334860000 -27.9625300000 -57.5168550000 - H -58.1535680000 -29.4106350000 -57.6525750000 - H -41.2206080000 -17.7206700000 0.1714580000 - H -41.3574570000 -16.9179350000 -1.1047800000 - H -50.9460760000 -6.9962660000 -26.3627820000 - H -49.7840770000 -7.7508810000 -26.9728720000 - H -59.7801870000 -26.9769670000 -56.2883480000 - H -58.7383330000 -25.9791610000 -56.7474990000 - H -51.5165020000 -2.3653520000 -54.6121670000 - H -51.6673240000 -2.4703360000 -53.1094610000 - H -61.7944020000 -58.7403600000 -30.6982950000 - H -60.3385260000 -58.8701560000 -31.0925950000 - H -35.8335610000 -13.4217940000 -58.5230130000 - H -37.0659390000 -13.8805670000 -59.2731240000 - H -57.0323780000 -19.1234900000 -55.7779130000 - H -55.5826050000 -19.3788260000 -55.4245610000 - H -51.4343170000 -24.8389120000 -53.1816870000 - H -51.8540650000 -24.1972380000 -51.8763280000 - H -51.3691860000 -21.3890650000 -59.5473430000 - H -52.2172260000 -21.1139440000 -58.3238110000 - H -53.7282740000 -11.4219420000 -53.8055710000 - H -54.7457160000 -10.3065950000 -53.9183050000 - H -59.9319060000 -2.6249450000 -37.4014300000 - H -59.4235310000 -3.7911040000 -38.2221140000 - H -47.0922450000 -23.1468240000 -45.3162810000 - H -47.1072020000 -24.4031520000 -46.1608580000 - H -4.2745850000 -18.4965050000 -54.1548190000 - H -3.5752580000 -19.7753990000 -53.7458350000 - H -53.8306370000 -24.1802210000 -52.3626960000 - H -54.1676030000 -22.7222840000 -52.1329810000 - H -4.2057800000 -29.3148980000 -35.6453160000 - H -2.7363810000 -29.6756670000 -35.5942570000 - H -47.3743280000 -28.7021100000 -49.4953210000 - H -48.2639140000 -27.7351330000 -50.2473110000 - H -50.8648720000 -20.9416960000 -46.3858470000 - H 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-47.8969660000 - H -53.5672810000 -17.1319970000 -33.5924060000 - H -52.7883500000 -16.7122050000 -34.8207940000 - H -35.1569980000 -12.9975000000 -41.9883280000 - H -33.7140900000 -13.3582760000 -42.2707290000 - H -41.3373640000 -34.0938000000 -39.8990130000 - H -40.4179100000 -35.2166730000 -40.3298900000 - H -56.5098160000 -20.8621600000 -41.2456470000 - H -55.1153440000 -20.7028000000 -40.6782430000 - H -49.4760580000 -6.1655560000 -32.3984490000 - H -48.9935700000 -6.8665210000 -33.6505470000 - H -56.4642280000 -23.4778260000 -36.8612070000 - H -57.2476360000 -24.6266400000 -36.2625490000 - H -50.1102260000 -20.7099740000 -35.8238110000 - H -49.0611900000 -20.7404040000 -34.7327150000 - H -44.6647900000 -18.2873520000 -40.0638180000 - H -46.0402570000 -18.0002010000 -40.6273160000 - H -48.7735210000 -15.7898170000 -33.3037540000 - H -48.2551380000 -15.3687040000 -31.9451370000 - H -47.5621870000 -28.8304480000 -47.4561420000 - H -47.9746130000 -29.8640350000 -46.4297410000 - H 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-58.2418840000 -36.4457570000 - H -52.1549160000 -59.6443180000 -36.2787400000 - H -31.1442480000 -15.6086880000 -58.7802440000 - H -30.3847150000 -14.7243890000 -57.8143140000 - H -55.8078760000 -5.5329680000 -41.4539380000 - H -56.1709550000 -4.0837500000 -41.6985550000 - H -47.2067280000 -17.2411930000 -44.9405410000 - H -48.1725430000 -16.9137340000 -43.8216710000 - H -57.0698220000 -4.6308510000 -38.5651710000 - H -57.6329510000 -4.5299330000 -39.9668110000 - H -46.8953590000 -19.4392230000 -44.0287000000 - H -46.3070040000 -20.8340980000 -44.0364090000 - H -63.1735980000 -23.9360780000 -53.3952740000 - H -61.6964070000 -23.6701780000 -53.1975340000 - H -56.9318680000 -10.2581710000 -43.8981260000 - H -57.9128750000 -11.2419970000 -43.2967900000 - H -59.3438870000 -29.1326750000 -41.9025350000 - H -60.2804780000 -30.0394360000 -41.1328100000 - H -33.7669690000 -23.2367200000 -50.4198340000 - H -34.8867570000 -23.5097560000 -49.4382950000 - H -50.6465270000 -8.5689690000 -39.2940360000 - H -51.4004470000 -9.6820980000 -39.9900550000 - H -49.5612560000 -30.2651820000 -42.9733820000 - H -48.3856660000 -29.3894350000 -42.5952910000 - H -61.0077320000 -13.0192120000 -54.9247980000 - H -60.4061680000 -11.9245940000 -54.0693280000 - H -62.4701670000 -23.0364620000 -37.2733250000 - H -62.4565770000 -22.0422810000 -36.1316970000 - H -48.5555850000 -27.9082810000 -52.5796440000 - H -49.3620360000 -28.0560140000 -53.8523220000 - H -53.0861810000 -19.4235100000 -33.3734790000 - H -54.5047540000 -19.6578310000 -33.8474400000 - H -48.7560350000 -24.3511370000 -42.2446670000 - H -48.1937260000 -24.1889750000 -40.8484550000 - H -41.4613660000 -17.9915710000 -40.9833350000 - H -41.3055430000 -19.0767540000 -39.9393080000 - H -49.1915110000 -30.0099700000 -33.6919790000 - H -49.0615170000 -29.0871480000 -32.4989170000 - H -56.7048600000 -21.6302980000 -49.5554150000 - H -56.3321580000 -20.9693380000 -48.2454080000 - H -54.2499530000 -22.8701360000 -33.6826790000 - H 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-35.0941060000 - H -58.9741560000 -31.0427780000 -33.9973500000 - H -57.5941270000 -31.3883410000 -34.5150380000 - H -60.6735140000 -12.2366780000 -32.5230190000 - H -61.9341300000 -12.3405110000 -33.3548620000 - H -49.8403050000 -5.8436390000 -28.2976660000 - H -49.5358190000 -4.3821240000 -28.5489710000 - H -58.6678300000 -20.3080230000 -49.1199990000 - H -59.8755100000 -19.7402730000 -49.8348870000 - H -57.4115770000 -17.9459100000 -39.2804590000 - H -56.5906500000 -19.2084980000 -39.4348790000 - H -50.7533580000 -17.7559480000 -59.1576250000 - H -49.6897740000 -18.4710490000 -58.3518240000 - H -30.1289970000 -21.0805100000 -43.0556620000 - H -30.7293690000 -21.4146920000 -44.4046510000 - H -54.0122750000 -14.2824950000 -49.3293370000 - H -54.4134300000 -14.3301970000 -47.8703330000 - H -62.0135320000 -22.2792300000 -42.1843630000 - H -62.3567460000 -21.5239780000 -43.4507330000 - H -58.2255090000 -30.3366140000 -31.8502800000 - H -59.4936140000 -30.7684860000 -31.1450910000 - H 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-6.3514130000 -41.4656640000 - H -53.8356660000 -5.7927750000 -42.8664490000 - H -53.9565050000 -16.1201220000 -44.0656230000 - H -54.9284670000 -16.8753340000 -43.1842380000 - H -32.0763860000 -17.6744680000 -46.9776770000 - H -32.2143270000 -18.8013910000 -45.9762230000 - H -52.8049480000 -25.4549370000 -30.1900260000 - H -52.3000000000 -24.4880550000 -31.2398170000 - H -51.4379560000 -13.0595840000 -46.8587880000 - H -52.6179660000 -13.5673390000 -47.6598230000 - H -56.2406630000 -19.5340210000 -60.3455620000 - H -56.1365830000 -20.5611530000 -61.4528390000 - H -46.9437470000 -57.9994690000 -41.6927210000 - H -45.7691570000 -58.3886340000 -42.5649510000 - H -59.6433280000 -23.0800000000 -50.2584980000 - H -58.2320040000 -23.3956250000 -50.7062040000 - H -52.9770680000 -33.3774420000 -37.6887660000 - H -52.8503530000 -33.4745560000 -36.1833060000 - H -59.6669830000 -18.1044670000 -43.6586560000 - H -58.7529620000 -18.3315780000 -42.4733790000 - H -60.7482290000 -28.0881850000 -60.1959410000 - H -61.1322470000 -29.1551160000 -61.1989790000 - H -56.1560030000 -16.8999860000 -47.8563020000 - H -55.4432080000 -16.1072400000 -48.9311850000 - H -23.9873030000 -24.4476970000 -37.5846640000 - H -24.8859540000 -25.3870320000 -38.3605320000 - H -56.8719140000 -15.4020500000 -30.0861300000 - H -55.9634930000 -16.6072940000 -29.9675920000 - H -59.3901980000 -22.8510170000 -46.5663680000 - H -59.0096870000 -22.0818190000 -45.3191950000 - H -50.6203040000 -17.6652490000 -32.7590910000 - H -50.6010010000 -19.1317030000 -32.3835440000 - H -54.3189120000 -29.4441580000 -34.5683470000 - H -53.8093050000 -28.0748160000 -34.1719890000 - H -3.4757110000 -23.9606360000 -33.2370880000 - H -2.0611840000 -23.4255720000 -33.3057680000 - H -59.1743890000 -21.2429560000 -30.6639390000 - H -59.7891960000 -19.9223470000 -31.0761290000 - H -56.5005500000 -22.8599360000 -61.1827330000 - H -55.8184590000 -22.6950810000 -62.5241760000 - H -48.7021680000 -19.9066340000 -29.4377830000 - H 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-24.6671970000 -33.4319040000 - H -48.2601040000 -18.7330910000 -32.3673840000 - H -47.4344300000 -19.1266640000 -31.1610440000 - H -40.2068040000 -31.8317700000 -60.4125920000 - H -39.7836150000 -30.7782280000 -61.4140190000 - H -49.7400420000 -25.1773750000 -39.2972510000 - H -48.7610430000 -24.2572040000 -38.5995820000 - H -54.0447920000 -18.2988670000 -44.7627800000 - H -53.1009400000 -19.0042140000 -45.7133190000 - H -44.5723440000 -22.8367320000 -42.0103290000 - H -45.9617030000 -23.3385970000 -41.6791060000 - H -60.3511150000 -26.2572910000 -35.9696060000 - H -59.3777150000 -26.7008010000 -37.0409080000 - H -50.9265450000 -27.2607340000 -38.1305980000 - H -52.1979190000 -27.9674690000 -38.5501560000 - H -1.5878140000 -19.1910140000 -50.5961780000 - H -2.4518370000 -18.4098020000 -51.5631660000 - H -59.6518930000 -21.1055520000 -26.8603010000 - H -58.9629960000 -20.2048670000 -27.8633380000 - H -48.7508140000 -7.8403950000 -3.5793860000 - H -48.0286800000 -7.9280440000 -4.9070660000 - H -57.6509000000 -15.3932460000 -56.7629170000 - H -56.1524150000 -15.5489540000 -56.6139420000 - H -59.8701610000 -14.4849090000 -33.4197250000 - H -59.6762590000 -14.7018200000 -34.9054050000 - H -60.1988150000 -18.4281690000 -1.7638830000 - H -60.5682560000 -18.1322940000 -3.2018910000 - H -62.7424510000 -5.3616730000 -60.1168590000 - H -62.3528350000 -6.4215600000 -59.1085270000 - H -43.7255960000 -13.7179770000 -46.5645540000 - H -43.7440760000 -13.4354390000 -45.0773660000 - H -59.4872000000 -23.5067280000 -52.7963160000 - H -58.6924100000 -24.3781710000 -53.7454170000 - H -56.2344950000 -4.8338060000 -61.5077070000 - H -55.5262940000 -4.2728810000 -62.7224950000 - H -47.9287680000 -10.1005840000 -59.1986360000 - H -48.6490560000 -10.4820190000 -60.4744060000 - H -54.1403570000 -3.2734610000 -51.5204600000 - H -53.7265920000 -2.6716680000 -50.1943610000 - H -54.8490090000 -13.7929680000 -56.6771900000 - H -53.7463970000 -14.8089880000 -56.4677980000 - H 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-59.6585220000 - H -51.4373890000 -10.3714280000 -51.6400250000 - H -51.1390220000 -9.0336140000 -50.9972770000 - H -61.0708140000 -6.2212630000 -50.4815970000 - H -61.1183500000 -7.5843360000 -49.8245820000 - H -58.4208070000 -10.1074300000 -54.8555730000 - H -58.0986210000 -11.3790560000 -55.6112570000 - H -58.1755970000 -4.1375270000 -55.2940650000 - H -56.9090490000 -4.4265190000 -56.0713900000 - H -51.1953980000 -3.0942980000 -43.8510310000 - H -52.5588410000 -2.4854400000 -43.6016140000 - H -45.3478040000 -13.4006150000 -58.7722990000 - H -43.8466410000 -13.5550950000 -58.8928850000 - H -61.1443660000 -59.4775140000 -58.3337930000 - H -60.2680320000 -60.6301040000 -58.7759140000 - H -0.9109620000 -10.8406180000 -56.8767980000 - H -1.5875280000 -12.0021370000 -57.5732370000 - H -42.8845070000 -1.4177780000 -2.6926810000 - H -43.1091130000 -0.7218320000 -1.3671220000 - H -49.4912020000 -33.0470550000 -48.4163270000 - H -50.0377830000 -34.2040000000 -49.2254130000 - H -51.2530210000 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-45.8294790000 - H -47.3281710000 -18.2525460000 -37.5219970000 - H -47.8307670000 -18.6897090000 -38.8814750000 - H -50.0898120000 -10.5284110000 -41.6472960000 - H -50.6302490000 -9.6388660000 -42.7466290000 - H -57.2510140000 -10.3082520000 -40.8730020000 - H -56.8595480000 -11.7703390000 -40.9038070000 - H -56.5879590000 -60.1209930000 -43.3662440000 - H -57.0768520000 -61.4726780000 -42.8910320000 - H -43.8066410000 -4.6253610000 -46.6138280000 - H -44.7475270000 -4.1576320000 -45.5239380000 - H -50.1974700000 -7.9242660000 -44.5148690000 - H -49.1037510000 -7.8585890000 -43.4701870000 - H -52.0856500000 -28.5126770000 -32.6602680000 - H -51.6827880000 -29.9478130000 -32.9248140000 - H -51.0953210000 -10.3553400000 -37.7352130000 - H -50.8135570000 -11.0963470000 -36.4454800000 - H -52.6885720000 -20.8654460000 -47.7532780000 - H -53.2541490000 -21.4900720000 -46.4955580000 - H -44.2210810000 -19.9111910000 -45.9184200000 - H -43.8748780000 -19.3737430000 -47.2907140000 - H 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-33.8119870000 - H -37.2175230000 -19.2210280000 -43.3801990000 - H -38.1608880000 -20.3145150000 -42.9260580000 - H -38.4015370000 -24.5530050000 -49.6839390000 - H -37.0458660000 -24.1413480000 -49.1504700000 - H -32.9014770000 -24.5588380000 -41.7348210000 - H -34.2428500000 -25.2379800000 -41.5576760000 - H -36.3042510000 -29.8873800000 -30.9822930000 - H -35.4794740000 -29.3117580000 -32.1137960000 - H -29.9823920000 -8.0896380000 -43.0046790000 - H -29.1721890000 -7.3480690000 -44.0465720000 - H -31.2752380000 -29.1708320000 -36.6398910000 - H -32.5726470000 -28.6009380000 -37.1726620000 - H -31.5047350000 -1.8724870000 -40.5720780000 - H -33.0049840000 -2.0745690000 -40.5898000000 - H -43.9665920000 -32.9501760000 -43.7592520000 - H -43.4941240000 -31.8452390000 -42.8384990000 - H -43.0656240000 -28.9098120000 -57.3150170000 - H -41.7563940000 -28.9704150000 -56.5572970000 - H -37.7902160000 -17.3259920000 -50.3356730000 - H -36.4014740000 -17.0606660000 -49.7944770000 - H 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-57.2335970000 - H -39.8103860000 -10.9006990000 -50.5389660000 - H -40.3932680000 -10.6392400000 -49.1664570000 - H -32.9457070000 -11.0796520000 -58.8681500000 - H -32.2736310000 -9.9003310000 -59.5385320000 - H -43.9906650000 -15.6048150000 -57.5414780000 - H -44.1891010000 -16.7955730000 -56.6279060000 - H -42.3977570000 -61.9192010000 -53.5606680000 - H -42.1158980000 -63.2287020000 -52.8552200000 - H -33.8492280000 -15.2192350000 -55.7086610000 - H -34.4527620000 -13.8336660000 -55.6201150000 - H -47.4356360000 -11.9829730000 -49.4397960000 - H -46.9616120000 -12.2940860000 -48.0360860000 - H -34.4083390000 -15.1455070000 -52.0234150000 - H -33.7944360000 -14.7363660000 -53.3453910000 - H -58.3901380000 -0.0347720000 -48.4260120000 - H -57.7070460000 -0.8428150000 -47.3432620000 - H -37.8389440000 -32.8893150000 -47.5424080000 - H -38.6446930000 -31.7341130000 -46.9872740000 - H -48.2816360000 -16.8694310000 -40.8122660000 - H -48.3100850000 -18.3828600000 -40.8371130000 - H 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-60.6256760000 - H -43.3577240000 -6.5395340000 -59.6285250000 - H -46.8697150000 -6.1974300000 -1.4899550000 - H -45.7668640000 -6.8374440000 -2.3060390000 - H -45.2130130000 -3.8551040000 -0.8829560000 - H -45.2218220000 -4.5789710000 0.4466430000 - H -1.1568590000 -13.7182250000 -55.3696120000 - H -0.2908890000 -13.2516420000 -54.2188330000 - H -41.0148880000 -6.7610420000 -56.0579980000 - H -42.0245350000 -7.1122240000 -57.1299960000 - H -41.0817000000 -32.5641090000 -55.3696380000 - H -42.4707090000 -32.5243910000 -55.9704470000 - H -34.9131590000 -9.2183190000 -50.9826420000 - H -33.8121700000 -8.3597580000 -51.5679560000 - H -34.0649880000 -11.5797600000 -48.2186130000 - H -33.5835230000 -11.8769090000 -46.8144090000 - H -45.0736940000 -8.0222330000 -60.9373300000 - H -45.5439960000 -6.6570600000 -60.4823410000 - H -46.6762430000 -4.8890600000 -53.2416660000 - H -45.2841050000 -4.9893190000 -52.6553270000 - H -36.8887590000 -13.4771930000 -28.3145980000 - H -36.4836040000 -14.9343940000 -28.3802420000 - H -31.9931480000 -60.9932600000 -56.2367550000 - H -30.6764980000 -60.6204100000 -56.8842970000 - H -30.3469500000 -13.4465190000 -46.6482360000 - H -30.2312170000 -12.3662300000 -45.5939700000 - H -45.0729900000 -17.7600430000 -36.1328260000 - H -45.0100880000 -16.4383940000 -36.8684780000 - H -39.5367670000 -15.5359620000 -58.7299080000 - H -40.1583590000 -16.7349450000 -59.4139830000 - H -43.3061030000 -3.7648360000 -62.0215780000 - H -42.4129880000 -4.6817900000 -61.2132250000 - H -41.5983280000 -15.1561000000 -44.8328430000 - H -41.3275250000 -16.2531670000 -45.8403170000 - H -61.7282880000 -4.4553870000 -51.8288380000 - H -62.3919590000 -5.7359270000 -52.2888960000 - H -3.9456380000 -2.7481760000 -31.2319150000 - H -2.5648880000 -2.3731020000 -30.7371980000 - H -36.9860760000 -19.2995550000 -51.0303550000 - H -37.6496930000 -20.6030550000 -50.6399770000 - H -32.7333830000 -20.3910010000 -50.6649420000 - H -33.8737020000 -21.2636580000 -51.1445640000 - H -61.0340010000 -62.3865070000 -50.1342360000 - H -62.3734440000 -62.8623070000 -49.6132750000 - H -44.0590340000 -6.5262980000 -50.5670200000 - H -44.6754850000 -5.2225530000 -50.1064410000 - H -45.5641620000 -10.8731840000 -1.6504860000 - H -46.9509880000 -11.3882110000 -1.9719760000 - H -36.9054390000 -9.8367090000 -55.9718020000 - H -37.5735560000 -9.3308820000 -54.7109870000 - H -51.8304790000 -3.0232980000 -51.1573070000 - H -50.3534340000 -3.3207140000 -51.0097340000 - H -46.0563430000 -9.6889930000 -56.4541990000 - H -46.2408460000 -9.0635260000 -57.8204510000 - H -43.0404320000 -16.9166180000 -3.4582980000 - H -42.7537300000 -16.0090240000 -4.6355710000 - H -37.0963340000 -59.9028880000 -61.1230490000 - H -35.9684400000 -60.9126560000 -61.1121640000 - H -51.2146530000 -15.9948390000 -29.1928350000 - H -50.9278620000 -14.7800190000 -28.3361800000 - H -49.2320140000 -9.2408170000 -54.7235860000 - H -49.5370700000 -7.9391520000 -54.0133020000 - H -37.1522970000 0.2085460000 -40.2721470000 - H -36.3150280000 -0.9821530000 -39.8560810000 - H -45.4685520000 -9.8084180000 -52.0065710000 - H -44.2501160000 -10.5954100000 -51.5730370000 - H -28.8803000000 -12.4742230000 -59.8426070000 - H -29.0794660000 -11.1262920000 -59.1828260000 - H -43.4136850000 -11.1280510000 -30.5035350000 - H -43.4710240000 -12.2954950000 -31.4656580000 - H -27.5521600000 -12.3670330000 -0.1457190000 - H -28.8390480000 -12.9663160000 -0.6717170000 - H -42.5073040000 -5.2693480000 -51.5853920000 - H -41.2339580000 -6.0696200000 -51.4120430000 - H -49.8601060000 -14.9965960000 -56.2577690000 - H -48.7729440000 -15.4380790000 -55.3011780000 - H -44.7524370000 -14.1949640000 -37.0152050000 - H -44.8512660000 -14.5730900000 -35.5526220000 - H -46.5604360000 -12.2143800000 -56.4610630000 - H -46.5238510000 -11.7815290000 -55.0108230000 - H -38.3602870000 -32.1013660000 -41.7785330000 - H -37.1791380000 -32.4902040000 -42.6420060000 - H -40.3322420000 -1.1337820000 -0.7457370000 - H -40.8894680000 -2.4322460000 -0.2022440000 - H -31.1688980000 -3.4243660000 -48.2495550000 - H -32.6085600000 -2.9563550000 -48.2342060000 - H -37.7516810000 -6.1398890000 -50.5228730000 - H -37.2842730000 -5.3934080000 -49.2915360000 - H -37.5689840000 -4.1857940000 -60.5035140000 - H -36.3660260000 -3.4301100000 -61.0267060000 - H -48.9115680000 -1.2634490000 -0.6166550000 - H -48.6752920000 -2.1004580000 -1.8558020000 - H -43.6710750000 -31.8930040000 -47.3026130000 - H -42.7791160000 -31.4389950000 -46.1667520000 - H -54.3169090000 -4.9244600000 -46.3339520000 - H -53.5426800000 -3.8504340000 -47.0680710000 - H -40.7166580000 -2.9617310000 -58.2003280000 - H -39.2709370000 -2.6799610000 -58.5501730000 - H -50.0023390000 -26.2103170000 -56.0972440000 - H -50.5066850000 -26.0014330000 -57.5092990000 - H -49.0705640000 -29.5433570000 -56.8520690000 - H -49.6841700000 -28.2645590000 -57.3812750000 - H -44.5883620000 -10.9508020000 -55.5604950000 - H -43.4445840000 -11.1832800000 -54.5963270000 - H -42.8481660000 -13.3302230000 -53.5521780000 - H -42.3903990000 -12.8458750000 -52.1928570000 - H -42.9296320000 -11.2231150000 -59.0215600000 - H -42.9453440000 -11.7923660000 -60.4242720000 - H -39.2340360000 -9.4609130000 -52.9418660000 - H -39.7263610000 -8.3472210000 -53.8414210000 - H -45.1169630000 -3.3062200000 -57.6611720000 - H -43.7914920000 -3.7366890000 -58.2525420000 - H -37.4672380000 -13.2931640000 -33.6338030000 - H -38.0056800000 -14.4930940000 -34.3835660000 - H -61.3369570000 -2.8855910000 -53.9180090000 - H -62.2723450000 -2.0433180000 -53.0768670000 - H -35.7922480000 -5.0897550000 -54.3864600000 - H -35.3788280000 -6.4216890000 -54.9754680000 - H -44.5997610000 -21.9200210000 -51.9734070000 - H -45.6834310000 -22.9678580000 -51.8334420000 - H -34.4959790000 -4.0763140000 -58.6135530000 - H -33.2689400000 -4.5850320000 -59.3398270000 - H -39.4234670000 -12.2720140000 -35.0799200000 - H -38.6317220000 -11.8819870000 -36.3099260000 - H -39.0388520000 -59.1312180000 -57.0182460000 - H -37.9680770000 -58.0851950000 -57.2444620000 - H -36.5493970000 -8.1342000000 -48.6599340000 - H -35.6733980000 -7.6768350000 -47.5130520000 - H -37.2179150000 -14.8341260000 -48.8413310000 - H -37.6606840000 -13.8008250000 -47.8273580000 - H -43.2688520000 -10.9340260000 -35.5274720000 - H -44.0575950000 -11.5236640000 -34.3776430000 - H -42.0574410000 -7.7715930000 -54.3606360000 - H -41.2836510000 -6.7015470000 -53.6202660000 - H -35.5570140000 -17.8565400000 -43.3336870000 - H -35.5167980000 -18.7437760000 -42.1076820000 - H -39.1351570000 -11.0861760000 -59.1857410000 - H -40.3016810000 -10.8103540000 -58.2610570000 - H -46.4643210000 -1.0336210000 -56.9270030000 - H -45.6466610000 -2.0088160000 -56.1070500000 - H -36.2398290000 -12.6546100000 -46.1141070000 - H -37.7388950000 -12.4687290000 -46.0133780000 - H -40.1117060000 -16.6231520000 -34.3919300000 - H -39.7818010000 -15.6574780000 -33.2736590000 - H -44.1152650000 -1.6244460000 -58.5031480000 - H -43.1425450000 -0.6196780000 -59.0829350000 - H -39.3169840000 -30.0509730000 -36.6543380000 - H -39.8982500000 -29.5775760000 -37.9696030000 - H -43.9769280000 -5.1823380000 -55.4028070000 - H -43.1957330000 -5.5948020000 -54.1733740000 - H -29.7228520000 -6.9350480000 -47.0505220000 - H -30.1269280000 -7.6528270000 -48.3207240000 - H -28.5593350000 -21.5542450000 -33.9025690000 - H -29.3542620000 -22.6012350000 -33.1517040000 - H -34.6851640000 -8.7256980000 -35.8426690000 - H -34.2356810000 -7.7229650000 -34.8013300000 - H -29.4489230000 -9.6943350000 -41.1636250000 - H -29.9941360000 -9.6757670000 -39.7514310000 - H -32.0169130000 -62.3898170000 -42.8693280000 - H -33.0088460000 -62.0230800000 -41.7860620000 - H -33.9705520000 -19.2345200000 -55.7307650000 - H -34.1537110000 -18.3020050000 -56.9092230000 - H -34.7954890000 -8.7094630000 -38.0442690000 - H -34.1997890000 -9.9975150000 -37.5170520000 - H -31.7066720000 -3.1642990000 -54.1197250000 - H -31.8690240000 -4.1383690000 -52.9722390000 - H -42.9966660000 -10.9925990000 -43.4316300000 - H -43.0549400000 -9.7169620000 -44.2448030000 - H -33.8471670000 -14.3527760000 -30.8115910000 - H -35.1696430000 -14.1820000000 -31.5283820000 - H -47.6958510000 -3.1506880000 -42.6568620000 - H -46.5595710000 -3.7865220000 -41.8845410000 - H -41.0728950000 -18.0046950000 -43.4421120000 - H -39.6553410000 -18.3113730000 -43.0080800000 - H -33.4606110000 -9.9169080000 -32.8039710000 - H -34.4605100000 -9.8135640000 -33.9359680000 - H -26.7900340000 -16.3435120000 -32.2722510000 - H -27.8731410000 -15.6663480000 -31.4597100000 - H -36.4421670000 -7.0931260000 -38.2833990000 - H -36.1484790000 -7.5770400000 -39.6874890000 - H -28.4585400000 -5.8062240000 -34.1936320000 - H -28.9268030000 -5.5719250000 -35.6140990000 - H -35.6846310000 -4.8620640000 -41.2927670000 - H -35.1811200000 -3.6592890000 -42.0619890000 - H -39.2188710000 -28.3075480000 -43.6261730000 - H -37.7785330000 -27.9526430000 -43.9284390000 - H -54.4304440000 -4.6121350000 -39.0493920000 - H -53.4505110000 -5.7102450000 -39.4040470000 - H -48.2121140000 -13.7892230000 -47.6067610000 - H -49.5340630000 -14.5085370000 -47.4426480000 - H -31.6044610000 -8.9337810000 -33.1035930000 - H -32.2557810000 -8.2278370000 -31.9334130000 - H -44.2390970000 -18.4303850000 -38.0645630000 - H -42.8746780000 -18.2159940000 -38.6844760000 - H -53.1827820000 -1.7746910000 -34.4301120000 - H -53.5799450000 -0.7386540000 -33.4001680000 - H -25.0756910000 -8.7558530000 -29.5168910000 - H -23.9978120000 -9.4753280000 -28.7343130000 - H -44.7305080000 -60.0719670000 -41.8004640000 - H -44.9603840000 -61.5315050000 -42.1303110000 - H -38.9368750000 -15.7207200000 -51.9941250000 - H -38.5247330000 -15.1275380000 -50.6636470000 - H -50.2677820000 -10.2471430000 -44.7593460000 - H -50.2849790000 -10.7799780000 -46.1762740000 - H -38.4690800000 -11.8968510000 -42.6109610000 - H -39.4981590000 -10.8679840000 -42.1934420000 - H 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-7.1032340000 -44.2210670000 - H -33.4298760000 -8.5905310000 -44.3491350000 - H -46.2812720000 -3.2609460000 -29.4162090000 - H -45.1793430000 -3.0965720000 -30.4412100000 - H -41.0088770000 -61.4492310000 -49.7418510000 - H -41.3672160000 -61.4134750000 -51.2122960000 - H -36.3749990000 -3.6658530000 -34.5785190000 - H -35.6046810000 -4.9147390000 -34.9510640000 - H -63.0087060000 -23.5053070000 -26.6978210000 - H -62.1161430000 -23.2413550000 -27.8917880000 - H -50.9863710000 -17.7069400000 -14.0949650000 - H -49.7874050000 -18.4175230000 -13.5038240000 - H -33.9682190000 -19.4795900000 -13.9465320000 - H -34.4638850000 -18.8686920000 -12.6530810000 - H -3.1423980000 -23.0373370000 -27.2385750000 - H -2.6017550000 -21.6665010000 -27.5855720000 - H -37.7926550000 -19.1507630000 -32.4402030000 - H -38.9926480000 -19.7689700000 -31.7548340000 - H -57.6997800000 -22.7191830000 -22.3483970000 - H -58.2442270000 -22.0263550000 -23.5794380000 - H -60.1101250000 -35.2761920000 -28.8719420000 - H -61.4454630000 -35.5111410000 -29.5454160000 - H -58.5082580000 -18.3181250000 -19.9858710000 - H -59.2399770000 -19.4355950000 -19.2733090000 - H -47.7497550000 -15.8437740000 -28.2282890000 - H -48.9864070000 -15.8011530000 -29.1005100000 - H -57.1461020000 -27.7987030000 -26.4407270000 - H -57.5054370000 -28.7007220000 -27.6022500000 - H -47.7805110000 -18.5561290000 -26.8401110000 - H -48.6631100000 -17.3328010000 -26.7121270000 - H -51.2447330000 -22.7849020000 -31.6172970000 - H -50.2578530000 -23.4849240000 -30.7073900000 - H -50.6622100000 -21.9032750000 -61.9404070000 - H -51.2170220000 -20.5202390000 -61.6734040000 - H -51.6061530000 -18.5976020000 -11.8323560000 - H -51.0607610000 -19.4061840000 -10.6744970000 - H -0.4037410000 -17.1883660000 -29.4176120000 - H -0.2517790000 -15.6958960000 -29.6209230000 - H -59.3262680000 -26.6866720000 -30.1985870000 - H -59.0897360000 -27.5340870000 -31.4305910000 - H -58.9136950000 -17.9741610000 -29.0437650000 - H 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-12.7401660000 -13.6082680000 - H -50.2905700000 -23.8945630000 -25.3374550000 - H -49.4877230000 -23.3514430000 -24.1745480000 - H -58.9930910000 -16.5635230000 -30.7710200000 - H -60.4267240000 -16.3065790000 -31.1840240000 - H -50.5243390000 -59.2537320000 -27.5254800000 - H -50.1146790000 -57.8089620000 -27.3338700000 - H -62.2876270000 -19.0512440000 -29.6148770000 - H -61.0784630000 -19.6044040000 -28.8911160000 - H -60.7404020000 -26.9806780000 -4.1542940000 - H -59.9449220000 -26.1539880000 -3.1665230000 - H -54.6360090000 -18.4676830000 -29.5182530000 - H -54.3137660000 -17.5391400000 -28.3667920000 - H -45.4292380000 -26.5175170000 -20.7104760000 - H -45.4721220000 -27.8282190000 -21.4668600000 - H -58.0676100000 -15.0767990000 -13.3505580000 - H -57.8348910000 -14.8551170000 -11.8711680000 - H -50.4070850000 -30.4188700000 0.0618290000 - H -51.5114850000 -29.4875440000 0.5144070000 - H -55.3512100000 -14.8551140000 -1.7439120000 - H -54.1414050000 -15.7220610000 -1.4670210000 - H -60.8538160000 -22.9560360000 -22.8741400000 - H -62.2685490000 -23.0472350000 -22.3430010000 - H -53.8264870000 -21.8865280000 -25.6831540000 - H -52.6853320000 -22.4566790000 -26.4983780000 - H -54.4053690000 -24.3747240000 -18.2555430000 - H -55.7129430000 -24.1733000000 -17.5196250000 - H -32.1533830000 -7.3069930000 -20.3863680000 - H -31.4323140000 -8.5868170000 -20.0202990000 - H -60.7207310000 -28.2294700000 -19.5939730000 - H -60.5635200000 -28.7725940000 -18.1896240000 - H -29.9041470000 -21.1958950000 -28.6672860000 - H -29.4538440000 -21.2238680000 -27.2221770000 - H -40.5115580000 -7.3972740000 -26.8693590000 - H -41.9146560000 -6.9278960000 -26.5485830000 - H -56.0185510000 -21.6033470000 -14.3329720000 - H -54.6907150000 -20.9786090000 -14.7050610000 - H -53.5022510000 -23.3168670000 -20.8900870000 - H -54.0016850000 -22.4393560000 -19.7620640000 - H -60.4825770000 -23.5458640000 -20.8622630000 - H -60.2874800000 -23.2176400000 -19.3973050000 - H -58.0839960000 -25.1641330000 -29.1041570000 - H -57.1329300000 -24.1306200000 -28.5391610000 - H -43.9358910000 -25.6110640000 -35.3051780000 - H -43.4812040000 -25.0945100000 -36.6536310000 - H -57.6878760000 -31.1137630000 -27.1744400000 - H -57.5114970000 -31.0450200000 -28.6764590000 - H -44.5774800000 -21.0386170000 -25.4714210000 - H -43.7464510000 -19.7869930000 -25.6577700000 - H -42.0038580000 -26.1729510000 -20.1979980000 - H -43.4214390000 -25.6417180000 -20.1857040000 - H -58.0771360000 -20.8219210000 -25.6257410000 - H -56.7369200000 -20.1754190000 -25.3468980000 - H -42.2994390000 -19.2214930000 -27.9686940000 - H -42.4439460000 -19.2393420000 -29.4755770000 - H -49.7017830000 -9.6111700000 -0.0354830000 - H -51.1176080000 -10.1081120000 -0.2364370000 - H -56.1147840000 -27.5173850000 -28.7172110000 - H -55.9888990000 -28.2205620000 -30.0519730000 - H -55.2819070000 -2.9172570000 -19.1758650000 - H -53.9985040000 -2.1354780000 -19.3591540000 - H -1.5164370000 -56.0013620000 -3.8172410000 - H -0.4679250000 -57.0008400000 -3.3772850000 - H -32.6125260000 -4.2914870000 -26.6187670000 - H -34.0026330000 -4.0451330000 -26.0721370000 - H -53.1717680000 -16.9507210000 -23.0126990000 - H -53.9115800000 -16.9534690000 -21.6918790000 - H -54.1658340000 -26.5780700000 -29.0147290000 - H -54.2303260000 -25.4216360000 -28.0398460000 - H -55.4241560000 -25.7915810000 -37.6503100000 - H -54.1528370000 -26.6119420000 -37.7017800000 - H -57.9315380000 -18.3754180000 -22.1138680000 - H -56.7580580000 -18.1311260000 -21.1891180000 - H -59.2038610000 -57.7757360000 -12.4209930000 - H -58.7515950000 -56.7486810000 -11.4048680000 - H -60.7100510000 -25.0869580000 -11.7192910000 - H -60.0955620000 -23.9071420000 -12.4420170000 - H -62.6917150000 -20.9720420000 -20.7871650000 - H -62.0201070000 -19.6625900000 -21.1423770000 - H -57.2978160000 -28.3146410000 -23.6949400000 - H -56.3561440000 -27.3122690000 -24.3277100000 - H -59.5721440000 -22.6788240000 -6.3861130000 - H -58.2459880000 -22.0291390000 -6.7194520000 - H -46.6165650000 -26.6183690000 -23.1612490000 - H -46.6006840000 -26.7195110000 -24.6716840000 - H -54.1663130000 -21.8918580000 -8.4844950000 - H -52.7994270000 -22.5416760000 -8.4490930000 - H -33.2412360000 -31.4098550000 -31.6027340000 - H -33.7179540000 -30.5828510000 -30.4277020000 - H -0.6159330000 -26.9623380000 -26.1783760000 - H -1.7912170000 -26.7245030000 -27.1025170000 - H -53.1497350000 -17.6106730000 -26.3037330000 - H -54.5819380000 -17.1203720000 -26.2864910000 - H -61.3084040000 -25.2063300000 -19.4933920000 - H -61.9062270000 -26.4719130000 -18.9165030000 - H -53.3695830000 -31.1443340000 -26.8959660000 - H -52.7221780000 -31.0231390000 -25.5328540000 - H -51.6082890000 -27.7087210000 -26.4338540000 - H -52.3413660000 -26.9703250000 -27.5335200000 - H -52.6244720000 -1.2876260000 -22.7240830000 - H -53.8286000000 -1.6825610000 -23.5523330000 - H -40.1370720000 -16.8932990000 -24.1859160000 - H -39.6664300000 -18.2990150000 -23.8787460000 - H -43.4758820000 -18.3399190000 -19.5386680000 - H -43.7139460000 -19.4872690000 -20.4972130000 - H -61.7184190000 -18.7720680000 -16.2820310000 - H -60.4536460000 -19.4872260000 -15.8568300000 - H -32.2393370000 -33.7674740000 -30.5924280000 - H -31.2503130000 -34.4917380000 -31.4807800000 - H -56.1899470000 -5.4997340000 -18.3414400000 - H -56.7554100000 -6.1643190000 -17.1043170000 - H -57.8565980000 -23.6556490000 -14.0119030000 - H -58.0150950000 -24.8928770000 -13.1539740000 - H -61.4264370000 -21.1675430000 -19.0113840000 - H -60.4157600000 -21.3019590000 -17.8922940000 - H -55.8419930000 -0.0779010000 -31.3239810000 - H -57.3213130000 -0.2242470000 -31.0374690000 - H -44.0104390000 -18.2287340000 -31.1896680000 - H -43.6610160000 -19.6155170000 -31.6862870000 - H -58.7968930000 -9.0185420000 -32.9403230000 - H -59.9087960000 -9.5683270000 -33.8082530000 - H -54.9117920000 -19.3452970000 -19.5209530000 - H -56.2873670000 -19.2511480000 -18.8957910000 - H -46.9399190000 -21.0806140000 -33.7520410000 - H -47.0246270000 -19.5957910000 -34.0349190000 - H -59.5342610000 -17.5946880000 -15.5679160000 - H -58.2436760000 -17.1337250000 -14.9246440000 - H -47.1477290000 -2.3590780000 -27.3876610000 - H -46.0128550000 -1.4569770000 -27.8237430000 - H -57.8362970000 -22.3098060000 -0.5892570000 - H -59.3012320000 -22.1180570000 -0.2589670000 - H -42.3656530000 -2.3912640000 -27.4308850000 - H -41.4354950000 -1.4857110000 -28.2097780000 - H -57.9426980000 -15.0843090000 -23.7754700000 - H -58.6609120000 -15.7062650000 -24.9541280000 - H -56.1516390000 -24.2766710000 -22.9980290000 - H -55.7228150000 -23.5704850000 -21.7294440000 - H -59.7208940000 -21.9757320000 -8.3355460000 - H -60.7380700000 -21.1812430000 -9.1267710000 - H -1.8892220000 -24.6631140000 -25.7148980000 - H -1.9228600000 -23.2604850000 -25.1462190000 - H -55.6569320000 -13.0504730000 -20.7061940000 - H -54.5392490000 -12.0723910000 -20.4128770000 - H -0.0367820000 -14.8724960000 -21.2399420000 - H -0.0566250000 -16.0189610000 -22.2284360000 - H -52.0709850000 -25.9195930000 -22.8975860000 - H -51.1740410000 -25.4908930000 -24.0393390000 - H -59.2274230000 -20.9819690000 -21.6616230000 - H -59.5832390000 -21.2295620000 -20.2111100000 - H -55.2343630000 -20.7762270000 -27.5763790000 - H -54.3725490000 -19.6781320000 -26.9904110000 - H -61.8709130000 -18.0286290000 -22.8387920000 - H -60.5828850000 -18.8191440000 -22.7495500000 - H -43.9964820000 -19.9406290000 -22.7005440000 - H -45.4019140000 -19.4910840000 -22.3620690000 - H -44.6670350000 -23.2144180000 -16.3679420000 - H -45.3615500000 -22.2358450000 -15.4449370000 - H -42.3335060000 -22.3557830000 -30.5611800000 - H -42.2921290000 -22.5816110000 -29.0647900000 - H -47.8834020000 -14.4930060000 -16.4072200000 - H -46.7922310000 -15.5137540000 -16.6507670000 - H -59.1640460000 -11.3151680000 -9.9131560000 - H -58.0255440000 -11.8744910000 -10.7395130000 - H -3.4700800000 -19.0574590000 -16.2687910000 - H -4.0469270000 -18.1159780000 -15.2330510000 - H -2.4181280000 -25.4984860000 -17.6955960000 - H -1.1019800000 -25.4752160000 -18.4433310000 - H -56.7428600000 -14.4861110000 -22.1359850000 - H -55.7144310000 -13.7287230000 -22.9487540000 - H -48.8570340000 -24.5331720000 -19.6061300000 - H -49.7943170000 -23.5177460000 -20.2244360000 - H -33.6506090000 -8.1412100000 -24.9088550000 - H -32.1432890000 -8.0190850000 -24.8383830000 - H 0.1124130000 -19.6902180000 -31.9857250000 - H -1.0771630000 -18.9848670000 -31.3698650000 - H -55.3836350000 -28.8107500000 -21.4454560000 - H -54.4303560000 -29.1206840000 -22.5799580000 - H -56.2050310000 -21.2145770000 -20.7692660000 - H -55.4168200000 -21.1211950000 -22.0584120000 - H -55.2321380000 -28.0853240000 -9.0327360000 - H -56.1242180000 -28.1231550000 -10.2552970000 - H -55.8861800000 -20.7592810000 -32.2256990000 - H -56.6950550000 -21.8894490000 -31.6254190000 - H -60.1752140000 -27.9295100000 -6.8547500000 - H -60.8195040000 -28.3925920000 -8.1440680000 - H -45.9792830000 -15.9005900000 -23.6800520000 - H -45.1624490000 -16.3003190000 -24.8903800000 - H -61.2220470000 -24.9941320000 -26.4450740000 - H -60.2981820000 -25.9273410000 -25.6917540000 - H -41.9047970000 -26.7588450000 -16.6265060000 - H -42.0609960000 -26.5164430000 -18.1126890000 - H -56.1460200000 -14.7451990000 -26.7795440000 - H -57.2159110000 -15.6865350000 -26.2685510000 - H -48.9297470000 -16.8957660000 -17.0268080000 - H -50.0130380000 -17.8944550000 -16.6789620000 - H -52.2398290000 -22.9001920000 -23.1076650000 - H -53.6841110000 -22.4976480000 -23.3171930000 - H -63.0394680000 -24.6331650000 -15.2439220000 - H -62.7498070000 -24.2364720000 -16.6759230000 - H -49.3606160000 -12.6164480000 -19.8311290000 - H -48.7010870000 -13.5105020000 -20.8595190000 - H -45.9426110000 -25.0281050000 -15.7412470000 - H -45.4789900000 -25.9253130000 -16.8690630000 - H -32.3903400000 -25.9645400000 -6.4148370000 - H -32.1913960000 -27.0322900000 -5.3602160000 - H -49.4985130000 -23.8560170000 -62.5012400000 - H -50.9312890000 -24.1071620000 -62.0817490000 - H -54.6686790000 -12.9944600000 -32.8984040000 - H -55.4584560000 -11.7938860000 -32.4222010000 - H -52.8654270000 -22.6123480000 -15.5530410000 - H -53.6024610000 -22.7520470000 -16.8680160000 - H -50.9641680000 -27.7207710000 -9.9877660000 - H -52.1781600000 -26.8189510000 -9.9181990000 - H -62.8846300000 -23.4178710000 -6.8135010000 - H -61.7389270000 -24.3947870000 -6.6557200000 - H -56.3312560000 -22.2906490000 -4.1436530000 - H -57.6906210000 -21.9497110000 -4.7161760000 - H -50.8438910000 -21.7820630000 -19.6398080000 - H -51.4324480000 -21.8103330000 -21.0343320000 - H -40.0100040000 -6.2380700000 -7.7307600000 - H -39.5531310000 -5.1423080000 -8.6701570000 - H -54.3123290000 -25.7861410000 -9.4728860000 - H -53.5394380000 -26.3619370000 -8.3054130000 - H -56.3354510000 -58.7992640000 -9.2565310000 - H -56.1051890000 -58.3131560000 -7.8414080000 - H -52.2886990000 -6.5255480000 -16.2278930000 - H -51.7981930000 -7.9498790000 -16.0776260000 - H -49.0069320000 -21.5605990000 -20.9775540000 - H -48.3286020000 -20.3585560000 -21.5995310000 - H -55.0940920000 -14.3369640000 -5.9687990000 - H -53.6005530000 -14.3194990000 -6.2156360000 - H -32.5291700000 -15.8839800000 -9.9444120000 - H -33.3609540000 -15.7161870000 -11.1981570000 - H -44.7892160000 -28.1683400000 -14.6980490000 - H -44.8250010000 -28.8470000000 -13.3452610000 - H -54.9124010000 -20.1631340000 -10.5009390000 - H -54.2304750000 -21.3988520000 -11.0485450000 - H -52.6763180000 -11.0736230000 -59.1474940000 - H -53.2189280000 -10.0017070000 -58.2263730000 - H -55.5834420000 -22.2569520000 -6.3531130000 - H -54.4983580000 -21.2104130000 -6.2143910000 - H -51.6372920000 -21.1157090000 -4.7756760000 - H -51.3827950000 -22.3314800000 -3.9102130000 - H -44.7140140000 -16.4843470000 -9.6099210000 - H -44.8991850000 -17.7301070000 -10.4499720000 - H -49.2012510000 -18.6857470000 -7.4565570000 - H -50.3992850000 -17.8726980000 -7.0143340000 - H -48.5142940000 -30.8580410000 -10.6568170000 - H -47.1649270000 -30.8842000000 -11.3426880000 - H -46.2990100000 -27.5141490000 -4.4258040000 - H -45.4108440000 -27.3380900000 -3.2125200000 - H -51.6232300000 -12.0854850000 -12.9653560000 - H -52.1480790000 -12.0196880000 -11.5468710000 - H -1.4714820000 -61.7324880000 -2.3794780000 - H -0.7652140000 -62.4771620000 -1.2665800000 - H -46.1973760000 -24.7000750000 -26.3640200000 - H -45.9963120000 -23.2374050000 -26.6987800000 - H -54.8084440000 -33.9686420000 -32.9104450000 - H -55.3835470000 -34.7895660000 -34.0450090000 - H -1.7344660000 -19.6204770000 -6.8586030000 - H -2.5244640000 -20.6979440000 -7.5705460000 - H -55.5180210000 -61.8150320000 -13.5520580000 - H -56.7770700000 -62.3558500000 -14.1956450000 - H -34.1625420000 -21.4507290000 -11.4411260000 - H -33.3203870000 -22.7084340000 -11.4702510000 - H -48.0736530000 -16.8603000000 -9.8995620000 - H -48.8513050000 -18.1195580000 -10.2180310000 - H -50.8450520000 -24.4978440000 -15.4237970000 - H -49.7459340000 -23.7965170000 -14.6543980000 - H -47.6232210000 -59.6550300000 -8.5876020000 - H -46.3175740000 -59.8245920000 -7.8403200000 - H -30.2773470000 -18.9740060000 -28.6195220000 - H -30.8059230000 -18.4671410000 -29.9445090000 - H -58.6664680000 -54.2073650000 -10.5928130000 - H -58.3948820000 -55.3710010000 -9.6632500000 - H -46.3138840000 -17.1930860000 -19.6870460000 - H -45.0820850000 -16.9105100000 -20.5205420000 - H -59.1109740000 -58.7152180000 -9.9377730000 - H -59.2732380000 -58.4794510000 -8.4511740000 - H -49.5645930000 -19.7366600000 -5.4897410000 - H -48.8045180000 -20.9204850000 -4.9305110000 - H -61.9006930000 -27.2749220000 -27.7491150000 - H -61.4776340000 -28.5370190000 -27.0279840000 - H -55.3400120000 -14.9229390000 -14.7193710000 - H -55.9023640000 -14.6509770000 -13.3403530000 - H -1.4050990000 -26.0248220000 -10.2342270000 - H -0.0623490000 -25.3738010000 -10.4893530000 - H -30.6629340000 -24.1460790000 -16.0108430000 - H -29.3356560000 -24.7995140000 -16.3321720000 - H -46.1383430000 -3.1605270000 -9.1479090000 - H -46.5171760000 -1.7524900000 -9.5551130000 - H -51.8739300000 -33.1768230000 -7.8227460000 - H -53.1018530000 -33.4694760000 -8.6584820000 - H -56.8774550000 -12.5115290000 -26.8843620000 - H -55.4289740000 -12.2441000000 -27.2340460000 - H -57.7323810000 -17.5759550000 -6.9658600000 - H -56.3944440000 -17.8662760000 -6.3196910000 - H -55.4739540000 -27.5837990000 -15.0765660000 - H -55.3400570000 -26.1359460000 -15.4980970000 - H -52.9952110000 -25.0436330000 -61.2835920000 - H -53.8403340000 -23.7930980000 -61.1660120000 - H -53.1604330000 -30.6871660000 -8.0974890000 - H -52.9896760000 -30.4518010000 -6.6117770000 - H -46.0691540000 -15.1329670000 -11.7870550000 - H -45.8613500000 -14.5097610000 -13.1509930000 - H -46.9111910000 -24.9516840000 -61.5627990000 - H -47.2961500000 -23.5772470000 -61.0581960000 - H -57.5296560000 -25.3759640000 -9.9494240000 - H -57.1336150000 -26.6612390000 -10.6444890000 - H -48.8930120000 -20.8362130000 -61.2709330000 - H -48.2106540000 -19.5411790000 -61.6571590000 - H -45.4460490000 -4.1282610000 -21.4711750000 - H -45.5408260000 -4.4732430000 -20.0001550000 - H -54.2631450000 -23.4708660000 -10.0907470000 - H -55.4546860000 -24.1514430000 -10.7302310000 - H -3.8167460000 -59.2723920000 -27.2640210000 - H -4.9445930000 -60.2526960000 -27.5066300000 - H -50.7327930000 -12.9722810000 -17.5787610000 - H -49.2362880000 -13.0656180000 -17.3698250000 - H -61.8136110000 -18.4907550000 -14.2154100000 - H -62.1040730000 -19.4097920000 -13.0479780000 - H -59.9307530000 -22.1642640000 -13.6802360000 - H -59.9997010000 -21.5903440000 -12.2810370000 - H -48.4308510000 -22.2402150000 -10.2216960000 - H -49.2109730000 -23.4063550000 -9.6529940000 - H -55.9346780000 -30.4221840000 -10.2436570000 - H -54.8643410000 -31.2450100000 -10.9286600000 - H -59.2232900000 -2.2120480000 -5.1577660000 - H -59.0818680000 -3.6994200000 -5.4019390000 - H -0.4877620000 -24.2926760000 -3.2274710000 - H -0.7628920000 -25.7781590000 -3.3251450000 - H -59.8014350000 -28.3940210000 -1.4360580000 - H -60.4169630000 -29.5620260000 -2.1768590000 - H -4.3561410000 -16.1964490000 -7.5401280000 - H -5.0881410000 -17.2699690000 -8.3170620000 - H -55.5785450000 -7.2248780000 -0.7036720000 - H -56.9370670000 -6.5817980000 -0.5226710000 - H -56.3318940000 -19.1161000000 -16.1585380000 - H -56.3181150000 -20.5490770000 -16.6466790000 - H -45.6881350000 -22.2044020000 -9.5572100000 - H -46.2107790000 -20.8281030000 -9.9101100000 - H -54.4968410000 -23.9669660000 -25.8187310000 - H -54.4165050000 -25.4635460000 -25.6049810000 - H -27.2470230000 -29.3300670000 -3.1917810000 - H -28.0595010000 -28.1012300000 -3.5406850000 - H -62.4319840000 -28.3594510000 -11.1165600000 - H -63.1511620000 -28.7927680000 -12.3762880000 - H -60.1112020000 -24.5441290000 -9.4632750000 - H -61.4543870000 -24.3338560000 -8.7972910000 - H -58.0272570000 -26.9789150000 -6.3452060000 - H -58.3941340000 -26.8013030000 -7.8032010000 - H -55.7935500000 -20.4928780000 -8.0111720000 - H -55.1921250000 -19.2934740000 -8.7123240000 - H -46.7739930000 -26.8793890000 -11.9102640000 - H -45.4896910000 -27.5507350000 -11.4723600000 - H -60.6101270000 -27.9305550000 -14.3568860000 - H -61.2093420000 -28.4435360000 -13.0647220000 - H -43.6923970000 -11.8377120000 -11.7124380000 - H -43.1200210000 -11.5328700000 -10.3444650000 - H -50.1068430000 -20.0322940000 -3.3920160000 - H -49.9490450000 -19.4828360000 -1.9901990000 - H -59.3843880000 -11.8546870000 -4.7453030000 - H -58.2751370000 -11.1478460000 -3.9957470000 - H -59.6111970000 -62.4320280000 -8.4218920000 - H -60.7703880000 -61.7858070000 -9.1502940000 - H -48.7151370000 -23.5975490000 -5.6055800000 - H -49.4150960000 -22.3033030000 -5.2493770000 - H -42.8868800000 -5.6289490000 -7.7733460000 - H -42.3708720000 -4.2097260000 -7.6664040000 - H -58.1222800000 -18.4338610000 0.0890170000 - H -56.7429420000 -18.0559220000 0.5854890000 - H -58.1531490000 -4.6773060000 -12.5583750000 - H -59.4687650000 -5.4222260000 -12.6367570000 - H -57.4034180000 -17.7590750000 -13.1906100000 - H -57.1915440000 -19.1274220000 -13.8026810000 - H -36.5237350000 -21.9978440000 -14.4210490000 - H -37.9697710000 -22.4392930000 -14.4984970000 - H -52.8866480000 -24.2373630000 -2.1558820000 - H -53.2944060000 -24.5679830000 -0.7359100000 - H -51.7985130000 -16.2412080000 -15.8837330000 - H -52.5060610000 -17.5730790000 -15.7518530000 - H -61.9654650000 -16.4271660000 -25.2066460000 - H -63.1873240000 -16.3234550000 -24.3188410000 - H -50.7013860000 -2.8568780000 -14.7945000000 - H -52.1378240000 -3.3321430000 -14.8461350000 - H -58.0219990000 -25.0806250000 -17.7675720000 - H -58.3617750000 -24.2947740000 -19.0161250000 - H -56.2463560000 -32.7166360000 -8.0755710000 - H -55.9883130000 -32.6443040000 -9.5655630000 - H -58.6615680000 -20.9996800000 -10.3141050000 - H -57.2068760000 -20.5805320000 -10.3050440000 - H -52.8552480000 -25.2393940000 -34.6439130000 - H -51.4481870000 -25.0085470000 -35.1526200000 - H -57.9685460000 -23.4931910000 -16.6213170000 - H -56.7065250000 -22.8264020000 -16.1167460000 - H -29.9656970000 -28.2221430000 -7.9499710000 - H -30.3525790000 -27.6889750000 -6.5869050000 - H -59.6784000000 -15.2885890000 -4.1900600000 - H -60.7771560000 -14.4354930000 -3.5926850000 - H -58.1389920000 -29.3722370000 -17.9468290000 - H -59.0659890000 -29.6948340000 -16.7942220000 - H -53.2216810000 -18.6002620000 -9.7729310000 - H -52.6285710000 -19.4144620000 -8.6428010000 - H -55.7860790000 -25.9889630000 -5.7283300000 - H -55.7028730000 -24.8265920000 -4.7619630000 - H -59.5157610000 -18.2079300000 -5.6522910000 - H -59.7002380000 -19.5456020000 -6.3367590000 - H -2.5288900000 -17.6858040000 -2.6230920000 - H -2.2604270000 -16.9533210000 -3.9205100000 - H -58.4198230000 -17.3553930000 -26.7400680000 - H -59.7647780000 -17.3887710000 -26.0458950000 - H -53.0229630000 -19.6108780000 -62.6537030000 - H -54.1176400000 -19.5943440000 -61.6080910000 - H -46.5730950000 -18.6507710000 -15.9770220000 - H -47.6643450000 -19.7000670000 -15.9703200000 - H -55.8793520000 -20.5159860000 -2.2846160000 - H -54.4319960000 -20.9522040000 -2.3668910000 - H -61.6224780000 -17.0896220000 -20.1098060000 - H -60.6772830000 -17.7030080000 -19.0987370000 - H -1.5383760000 -13.3312580000 -7.3460510000 - H -1.3138930000 -14.5004830000 -8.2811530000 - H -29.8564910000 -27.9680700000 -1.3373620000 - H -29.7331920000 -26.7835950000 -2.2720880000 - H -58.4928950000 -18.4678120000 -8.0329840000 - H -57.4715890000 -19.1636500000 -8.9074200000 - H -54.2373940000 -59.6638550000 -59.1161560000 - H -53.0228910000 -58.8943400000 -59.5902070000 - H -38.2889480000 -17.8071540000 -58.5310180000 - H -36.9015800000 -18.2962030000 -58.1733350000 - H -47.4032420000 -21.0920690000 -17.6793410000 - H -48.8892260000 -20.8339540000 -17.8101890000 - H -55.2973120000 -24.3230130000 -1.4740690000 - H -55.8708140000 -23.0294730000 -2.0123470000 - H -51.6657290000 -10.4852680000 -8.9971660000 - H -52.3193780000 -9.5072970000 -8.0441650000 - H -38.9214980000 -30.4155710000 -27.9815320000 - H -38.9179400000 -30.6142950000 -29.4823280000 - H -54.0016920000 -19.8216880000 -12.6682340000 - H -52.6024240000 -19.8146980000 -13.2460700000 - H -62.1550900000 -22.4836200000 -15.0051010000 - H -62.6345450000 -21.0530470000 -14.8806950000 - H -49.7252060000 -14.5082850000 -9.5899720000 - H -49.3093980000 -13.3144750000 -10.4229290000 - H -59.5278940000 -20.1302780000 -3.4684560000 - H -59.0137850000 -21.4498690000 -2.9334170000 - H -46.0936810000 -21.9841760000 -2.3549310000 - H -47.0485270000 -22.5379820000 -3.3910120000 - H -61.9351730000 -20.2064250000 -10.7699090000 - H -62.5325390000 -21.2807320000 -11.6536020000 - H -59.7131950000 -18.5109480000 -61.3929410000 - H -59.2526800000 -19.9438300000 -61.2296290000 - H -46.9235650000 -7.2967440000 -33.0261210000 - H -46.3142150000 -8.6510360000 -32.7320430000 - H -58.1493910000 -6.9212550000 -29.1438290000 - H -58.2705000000 -7.7022910000 -27.8526250000 - H -3.9876540000 -13.0401050000 -9.9100730000 - H -5.3457840000 -12.4545170000 -10.2332850000 - H -58.4392380000 -23.3566670000 -32.0244450000 - H -58.1607880000 -23.0509450000 -30.5681160000 - H -60.6707520000 -5.3661060000 -27.8531110000 - H -60.0090480000 -5.7050180000 -26.5343310000 - H -43.3370540000 -7.5848320000 -18.2211490000 - H -42.1177810000 -8.3339230000 -17.7270550000 - H -61.0612710000 -26.8386860000 -23.5584410000 - H -61.5609640000 -27.9099090000 -24.5043180000 - H -53.1127720000 -6.4626940000 -31.2662540000 - H -52.8845300000 -5.5423090000 -32.4463770000 - H -48.8579700000 -8.9492170000 -20.8682400000 - H -49.4016730000 -9.7017310000 -22.0640680000 - H -52.6674670000 -5.4076550000 -19.2438700000 - H -52.5472580000 -5.6630620000 -20.7312210000 - H -50.3227230000 -16.0456030000 -18.8898200000 - H -51.3132910000 -14.9750760000 -18.4840590000 - H -53.9239480000 -10.0487180000 -22.3498460000 - H -55.0372240000 -9.6573090000 -23.2981670000 - H -50.4875570000 -10.4854530000 -26.7683340000 - H -49.3345180000 -10.5345110000 -27.7481250000 - H -55.6506530000 -7.7144140000 -19.5459420000 - H -54.8013990000 -8.1680250000 -18.3776520000 - H -50.7223290000 -29.9478650000 -16.0728390000 - H -51.4717790000 -29.2401330000 -14.9640850000 - H -53.8901740000 -5.1902760000 -28.2434310000 - H -54.6774850000 -4.7164840000 -27.0402870000 - H -50.2472710000 -4.9268010000 -24.3777280000 - H -49.2686570000 -5.7653060000 -23.5832970000 - H -54.3841840000 -5.5124640000 -16.6442810000 - H -53.8636800000 -4.7498340000 -15.4445460000 - H -31.3588970000 -0.9825920000 -17.8920450000 - H -32.3081450000 -2.1567420000 -18.0024820000 - H -52.8026160000 -20.6421970000 -17.1404390000 - H -53.6741690000 -19.4044320000 -17.1254020000 - H -54.1725250000 -10.2853920000 -27.9023020000 - H -54.9565870000 -9.7957630000 -26.7033830000 - H -53.2538830000 -26.0497230000 -15.7447110000 - H -52.5091280000 -25.1531760000 -16.7108580000 - H -42.1230480000 -11.9239890000 -20.7625460000 - H -42.5642530000 -12.9216510000 -19.7128310000 - H -54.8525530000 -7.0160220000 -27.2800660000 - H -55.3918960000 -7.5027310000 -25.9518650000 - H -51.3939370000 -27.5210890000 -18.7226580000 - H -50.9879950000 -28.2140860000 -17.4393580000 - H -48.2837380000 -22.0213740000 -23.0130640000 - H -48.3801800000 -21.4406170000 -24.4078090000 - H -37.9182430000 -22.0777750000 -25.9720320000 - H -36.4540560000 -21.7437490000 -25.7810340000 - H -59.2331840000 -11.4275600000 -25.5831410000 - H -60.3375780000 -10.8690310000 -26.4550670000 - H -42.3568780000 -2.0610960000 -22.4461210000 - H -42.3946690000 -3.3258360000 -23.2773240000 - H -34.3718500000 -14.1382120000 -25.4809160000 - H -33.2901230000 -13.9657680000 -26.5259170000 - H -45.5274690000 -29.9985240000 -20.6162880000 - H -45.3507540000 -31.1148590000 -19.6090820000 - H 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-17.7651300000 - H -59.3028520000 -9.8011690000 -17.9979590000 - H -39.4714860000 -17.7830070000 -29.0115100000 - H -39.3684100000 -18.1065520000 -27.5361830000 - H -46.9943390000 -12.0729690000 -16.1156530000 - H -48.0564330000 -12.3348460000 -15.0691010000 - H -47.5952560000 -6.1833300000 -25.1100040000 - H -48.6780580000 -5.8484640000 -26.1136460000 - H -59.9251200000 -7.0369730000 -14.8437410000 - H -61.4036030000 -7.2750300000 -15.0658020000 - H -47.0973700000 -19.3917550000 -19.2681050000 - H -48.0917610000 -18.4934340000 -18.5637610000 - H -51.6138400000 -12.1437930000 -5.0279730000 - H -50.3413640000 -11.3299980000 -5.1301350000 - H -54.6658900000 -20.5410850000 -24.5404400000 - H -54.4345350000 -19.5090020000 -23.4573080000 - H -55.5860250000 -24.3926700000 -13.4986770000 - H -54.6357910000 -23.9198940000 -14.5782290000 - H -1.1198430000 -13.2372880000 -29.4732950000 - H -0.3601830000 -12.2509950000 -28.6118780000 - H -51.5209970000 -17.2547770000 -30.6872800000 - H -52.9523820000 -16.9520710000 -30.2981790000 - H -45.7347810000 -18.0141610000 -27.6526870000 - H -45.6019650000 -19.2581110000 -26.8001350000 - H -58.8869910000 -2.1027520000 -61.1124430000 - H -59.3465840000 -1.5122790000 -59.7963840000 - H -50.3306560000 -16.9525160000 -1.7058500000 - H -50.4177210000 -15.8620030000 -2.7523180000 - H -47.9932240000 -27.9883940000 -22.5251920000 - H -47.6416940000 -28.8354300000 -21.3206790000 - H -57.3372970000 -11.7801270000 -21.6552280000 - H -58.4242910000 -12.3447080000 -20.7655170000 - H -43.1668670000 -1.6137830000 -31.3692990000 - H -43.0344240000 -1.8380970000 -29.8779780000 - H -46.7856690000 -14.8735190000 -34.0953990000 - H -47.1799110000 -13.6249190000 -34.8553110000 - H -48.4727490000 -14.8885050000 -25.8913390000 - H -47.4200270000 -15.8964570000 -25.4818220000 - H -58.0748390000 -11.7504300000 -18.8485870000 - H -58.1322660000 -13.2630130000 -18.8223610000 - H -52.3301550000 -4.2731860000 -5.9427320000 - H -52.9052220000 -4.5954130000 -7.3055830000 - H -28.2170760000 -7.3292870000 -18.2035120000 - H -27.1705900000 -8.2320410000 -17.5856150000 - H -44.5204570000 -12.5578930000 -21.4780860000 - H -45.8227520000 -12.0249110000 -22.0365240000 - H -47.7187580000 -9.3806210000 -16.6080740000 - H -47.3255660000 -8.9681070000 -15.2055310000 - H -48.4708360000 -14.1145640000 -6.3347540000 - H -49.6799740000 -13.5349440000 -5.6319590000 - H -56.2178940000 -62.7374240000 -27.0184980000 - H -56.9133760000 -61.5788800000 -26.3358730000 - H -60.3976610000 -10.8612700000 -13.5888140000 - H -60.7664820000 -12.3175790000 -13.7759760000 - H -51.2830330000 -9.7074490000 -18.1529080000 - H -50.1363960000 -9.2019790000 -17.3034260000 - H -55.3989240000 -14.6474910000 -17.3916270000 - H -56.1021360000 -15.8541070000 -17.9759780000 - H -56.3961310000 -12.5262890000 -17.3644630000 - H -55.1233210000 -12.6532830000 -18.1742310000 - H -49.1220090000 -3.4757960000 -8.2315470000 - H -49.6354430000 -3.7963680000 -9.6191760000 - H -48.5062950000 -9.8157590000 -25.5004400000 - H -48.5564620000 -10.3486120000 -24.0843020000 - H -45.4825600000 -15.5772930000 -18.4620680000 - H -44.4422580000 -15.0967150000 -17.4727700000 - H -62.3676570000 -10.4143130000 -23.9818420000 - H -61.1121420000 -9.7523160000 -24.5084710000 - H -51.5148520000 -16.4093160000 -24.6597210000 - H -51.0410170000 -15.9776610000 -23.2882070000 - H -48.2914340000 -6.9137120000 -17.7714070000 - H -47.4207710000 -7.9753000000 -18.4092720000 - H -2.7177640000 -7.6116600000 -15.0024910000 - H -2.7865530000 -6.3132470000 -15.7779190000 - H -48.2517430000 -9.6102120000 -29.7156060000 - H -48.6255210000 -9.1944080000 -31.1224790000 - H -49.8233990000 -1.2054870000 -22.5566740000 - H -48.5781910000 -0.4995360000 -22.0637380000 - H -3.0189270000 -14.6108860000 -27.0839050000 - H -2.0484260000 -15.7477340000 -27.3239040000 - H -48.2818670000 -59.6275830000 -31.4770570000 - H -49.5797850000 -60.0565370000 -32.1276720000 - H -53.3834210000 -29.0353360000 -18.2471930000 - H -52.9087210000 -30.3186050000 -18.8950940000 - H -55.7647540000 -1.9883740000 -17.1136930000 - H -56.1663910000 -0.9193830000 -18.1075950000 - H -60.3436280000 -13.6748300000 -21.4266430000 - H -59.1402510000 -14.3801880000 -20.8382120000 - H -40.7564720000 -12.7135870000 -24.6440080000 - H -41.6679920000 -11.8683490000 -23.7799480000 - H -46.2992320000 -2.8532270000 -18.4612110000 - H -47.6126110000 -3.4465970000 -18.9247230000 - H -58.0650800000 -16.1177280000 -17.0528220000 - H -58.1787680000 -16.8645910000 -18.3647540000 - H -58.5318760000 -12.7317090000 -58.5957310000 - H -57.5307110000 -13.5852650000 -57.8467280000 - H -61.7636550000 -5.9256040000 -24.7094490000 - H -60.3046600000 -5.7104760000 -24.3674690000 - H -62.8679980000 -3.5078320000 -39.4540400000 - H -61.3909580000 -3.6977290000 -39.7264120000 - H -52.8247860000 -61.8277900000 -21.4728780000 - H -51.4471480000 -61.6311780000 -22.0689940000 - H -50.2066960000 -3.9152420000 -18.7967320000 - H -50.0760560000 -5.2838600000 -19.4305390000 - H -58.3504590000 -1.5439560000 -14.5212860000 - H -58.4525170000 -0.9012230000 -13.1544010000 - H -40.2204210000 -16.4818640000 -36.7626600000 - H -40.8752020000 -17.7081510000 -36.1631790000 - H -31.9225550000 -60.7689820000 -27.1654030000 - H -32.2499330000 -59.3863240000 -27.6878740000 - H -41.8215810000 -10.5960050000 -26.2599310000 - H -40.5990780000 -9.9488540000 -26.8752190000 - H -47.7898470000 -59.4700270000 -21.9717600000 - H -47.4661840000 -58.9547690000 -20.5855250000 - H -50.2792650000 -5.5355990000 -6.6524130000 - H -49.6509710000 -6.7145880000 -5.9402860000 - H -60.5264560000 -7.0611490000 -33.4926450000 - H -61.3118500000 -5.8827300000 -32.9575000000 - H -62.1978090000 -3.5871720000 -19.5197500000 - H -62.1730670000 -4.0634660000 -18.0829390000 - H -43.8948210000 -2.7698100000 -16.9264700000 - H -43.1760970000 -4.0386620000 -16.5198420000 - H -58.0464190000 -2.8666400000 -30.3691850000 - H -58.1601760000 -1.7551400000 -29.3476560000 - H -51.2123110000 -8.4593370000 -20.8368590000 - H -52.1645160000 -7.7646260000 -19.8868180000 - H -50.5349060000 -6.1764330000 -15.5854930000 - H -50.8135670000 -5.0483770000 -14.6150650000 - H -52.7694810000 -10.0840810000 -20.5832060000 - H -54.2230660000 -9.9880370000 -20.1711840000 - H -55.4886390000 0.0886540000 -25.0828380000 - H -55.0368620000 0.4725750000 -23.6898570000 - H -44.5552580000 -60.8548400000 -19.9349890000 - H -44.7284290000 -61.0750100000 -18.4472280000 - H -44.5590900000 -9.2539570000 -23.5337670000 - H -45.9676900000 -9.4557270000 -24.0505150000 - H -50.5801540000 -11.5924540000 -23.1618970000 - H -49.4881630000 -11.9479690000 -22.1754590000 - H -54.9279250000 -3.7916830000 -29.4026110000 - H -54.8999010000 -2.2795930000 -29.3341050000 - H -59.9984420000 -61.8280840000 -11.9090720000 - H -58.5171830000 -61.6797280000 -11.6338330000 - H -61.9818790000 -7.1228960000 -9.7245830000 - H -61.2752750000 -6.1871660000 -8.7669730000 - H -55.2526640000 -11.3568780000 -9.6544450000 - H -54.3786330000 -10.5444240000 -8.7228420000 - H -49.4565550000 -3.5637700000 -22.4673470000 - H -49.4606480000 -3.3929730000 -20.9631170000 - H -52.5952600000 -16.7901980000 -19.2385980000 - H -54.0209650000 -16.3792180000 -18.9380040000 - H -32.9681810000 -18.9535310000 -21.3088260000 - H -32.9299630000 -20.1422440000 -22.2455210000 - H -56.3739510000 -8.2843170000 -30.8030590000 - H -56.7643070000 -8.6110030000 -29.3772990000 - H -50.8901040000 -19.5134680000 -30.0015160000 - H -52.2891120000 -19.8472910000 -30.4739900000 - H -49.5054870000 -62.5147760000 -24.4410300000 - H -50.3337410000 -61.9419800000 -25.5714250000 - H -57.9453120000 -21.2024550000 -13.1363440000 - H -56.5999670000 -21.1870130000 -12.4422950000 - H -47.9110880000 -7.0714910000 -30.3187040000 - H -48.1442230000 -5.7850690000 -29.5553800000 - H -53.8211800000 -11.4920040000 -6.0928430000 - H -52.7007490000 -11.9727400000 -6.9902960000 - H -52.5889180000 -28.9913400000 -24.2504430000 - H -51.5917710000 -27.8596540000 -24.1205200000 - H -1.4285280000 -11.7203170000 -12.9631780000 - H -2.3788560000 -11.9718150000 -14.1144910000 - H -40.4610380000 -12.8894450000 -22.3342860000 - H -39.2924160000 -12.3292400000 -21.5517330000 - H -52.2513710000 -61.4485180000 -29.0264520000 - H -53.6557920000 -60.8930200000 -28.9219560000 - H -55.4504940000 -13.6764630000 -9.8205210000 - H -54.7485700000 -13.6192920000 -11.1606430000 - H -44.1583590000 -21.1997170000 -18.9310930000 - H -44.7316780000 -21.3478480000 -17.5378030000 - H -40.6413980000 -32.3293600000 -23.0618540000 - H -39.9941650000 -33.4845000000 -23.7957740000 - H -59.8361100000 -58.2952310000 -20.6024890000 - H -58.6138790000 -58.5917510000 -19.7598020000 - H -48.2351890000 -25.4785140000 -21.9015660000 - H -48.9579740000 -26.0085680000 -23.1216150000 - H -34.0010990000 -10.7799190000 -10.3863530000 - H -32.8600940000 -10.6490790000 -11.3727020000 - H -48.2135190000 -6.6401230000 -11.2365930000 - H -47.7305330000 -5.6141980000 -10.2335480000 - H 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-16.8298840000 -6.5699200000 - H -29.3485810000 -18.7439160000 -16.9375540000 - H -30.4449230000 -18.8613760000 -17.9749220000 - H -33.9064960000 -25.0081520000 -8.2719300000 - H -32.7404710000 -25.9401640000 -8.5241840000 - H -43.0965670000 -26.2499170000 -59.4871750000 - H -43.9282000000 -25.1523110000 -58.8582540000 - H -37.3781970000 -2.2576810000 -3.5311760000 - H -36.7832990000 -3.4530310000 -2.8176430000 - H -31.6778150000 -22.5444800000 -3.9918170000 - H -32.3567240000 -21.6212860000 -3.0025290000 - H -32.6437150000 -11.1208150000 -3.9762740000 - H -32.5925880000 -10.9352530000 -5.4778890000 - H -42.4641060000 -29.3715510000 -13.6362060000 - H -42.7066250000 -28.8351560000 -12.2414450000 - H -39.2443380000 -21.4713860000 -27.7512130000 - H -40.3159280000 -20.8552720000 -28.6252800000 - H -37.2067550000 -14.2589950000 -15.7649640000 - H -36.3455370000 -13.4995190000 -14.7783560000 - H -41.7567410000 -23.6253950000 -15.8292500000 - H -40.3131020000 -23.1996880000 -15.6662340000 - 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-61.5520640000 - H -41.1353300000 -58.4092030000 -60.7967990000 - H -37.8886160000 -20.3636450000 -3.0818010000 - H -38.6459870000 -19.8867640000 -1.8607900000 - H -42.4532080000 -27.0606130000 -0.3372410000 - H -42.5046490000 -28.4104900000 -1.0206750000 - H 0.0481380000 -17.0858730000 -59.6228470000 - H 0.4972280000 -17.0328860000 -61.0676320000 - H -29.3158520000 -33.4057810000 -5.2506680000 - H -28.6610000000 -32.1886120000 -5.8683750000 - H -39.9236650000 -26.1025700000 -17.4332880000 - H -38.4142770000 -26.2165720000 -17.4078810000 - H -37.0105410000 -34.9955930000 -8.0215620000 - H -37.0818870000 -33.5594010000 -8.4950130000 - H -42.4758500000 -19.3245890000 -7.0612870000 - H -42.7035730000 -20.6162070000 -6.3051390000 - H -39.4479980000 -30.1915680000 -12.8792350000 - H -40.2832400000 -28.9323960000 -12.9727810000 - H -37.6487420000 -19.5915920000 -15.9269270000 - H -36.8655380000 -20.0967880000 -17.1199330000 - H -32.1785700000 -23.2245310000 0.8254510000 - H -32.4698620000 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-14.4726980000 - H -56.7110670000 -32.3115730000 -15.8608300000 - H -44.6565830000 -27.5438350000 -18.3262100000 - H -45.2182310000 -28.1757540000 -17.0703730000 - H -45.9480340000 -29.5770300000 -30.3732950000 - H -45.0986980000 -28.3767040000 -30.0131010000 - H -35.8197860000 -19.1131840000 -10.5060700000 - H -36.9084380000 -19.9618950000 -11.1276980000 - H -56.8070690000 -18.3151780000 -1.7995640000 - H -57.6974800000 -19.2972380000 -2.5307430000 - H -46.2780580000 -23.6167150000 -13.8417650000 - H -47.3684630000 -22.5678930000 -13.7880520000 - H -41.0676810000 -34.0574050000 -1.3940440000 - H -40.4599050000 -34.2861610000 -2.7615870000 - H -32.9820880000 -23.9773170000 -27.7899490000 - H -31.9432700000 -22.8889220000 -27.6221790000 - H -39.0310560000 -26.5884080000 -7.0555710000 - H -39.9921180000 -25.6879720000 -7.8022100000 - H -37.5593800000 -3.7058640000 -6.4149620000 - H -38.9335290000 -4.2146500000 -6.7954170000 - H -45.7171890000 -29.0522690000 -2.0107560000 - H 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-20.6175510000 -54.1056880000 -46.3653280000 - H -18.6858580000 -60.3377750000 -62.4420660000 - H -18.9921850000 -61.7018070000 -61.8611380000 - H -17.5304300000 -55.8829540000 -31.2332410000 - H -18.2151710000 -54.6474010000 -31.7777000000 - H -25.3609760000 -55.8917620000 -46.7848200000 - H -24.5834370000 -54.8264510000 -46.0415560000 - H -35.3691450000 -51.0783910000 -56.4528650000 - H -34.0076920000 -51.3421350000 -57.0601380000 - H -23.8044140000 -59.7130100000 -59.5967950000 - H -23.2663860000 -59.9069340000 -60.9985140000 - H -13.4002960000 -50.5494730000 -59.0163730000 - H -14.5870790000 -50.8973010000 -58.1431850000 - H -17.1209880000 -2.2568070000 -48.8973770000 - H -16.8082180000 -0.8078120000 -48.5899950000 - H -32.1650470000 -51.9434380000 -51.4705740000 - H -32.1505110000 -53.4552650000 -51.5484410000 - H -25.5841650000 -52.7443920000 -54.5027360000 - H -26.0832880000 -52.4839150000 -55.9080560000 - H -20.4515820000 -60.3330440000 -54.5129120000 - H -20.0853250000 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-48.4617060000 -52.2289480000 - H -19.2823090000 -47.1999350000 -51.3980370000 - H -19.8489600000 -60.6842960000 -59.7878880000 - H -21.1849260000 -60.0523040000 -59.4597480000 - H -14.9602460000 -41.9001980000 -60.1809170000 - H -13.4621090000 -42.0755360000 -60.3102840000 - H -25.3695700000 -36.3418270000 -27.6249420000 - H -25.0917050000 -35.6090540000 -28.9202140000 - H -22.9843480000 -60.4119730000 -52.3529640000 - H -23.6328330000 -59.9222130000 -53.6302650000 - H -28.7553240000 -40.2115310000 -48.5048920000 - H -27.8996150000 -41.0336040000 -47.5647570000 - H -27.9597560000 -33.3530050000 -39.3387230000 - H -27.0228770000 -32.4024770000 -38.6241260000 - H -2.7844690000 -46.5148880000 -54.2333300000 - H -3.2885390000 -45.1055330000 -54.0063330000 - H -18.5155390000 -59.6482950000 -53.5217020000 - H -17.3428110000 -60.5474870000 -53.1929770000 - H -24.7486710000 -1.8789190000 -52.1199200000 - H -25.6701340000 -0.8297220000 -51.5351220000 - H -9.2142400000 -55.4767540000 -59.8214300000 - H -8.3974650000 -55.9855860000 -58.6527280000 - H -21.4369840000 -47.8256760000 -51.6161290000 - H -22.5532440000 -48.8419110000 -51.7306990000 - H -25.9744440000 -39.9543950000 -41.8437720000 - H -26.6839420000 -39.2075580000 -40.7343830000 - H -20.5210960000 -59.4318310000 -46.8269160000 - H -19.9085340000 -60.0357520000 -45.5811460000 - H -31.2098380000 -54.9760870000 -49.8496970000 - H -31.5072320000 -54.6847200000 -48.3941710000 - H -23.6607590000 -59.9198600000 -57.5956320000 - H -23.9892520000 -59.7345000000 -56.1294710000 - H -25.1649680000 -58.2163810000 -31.8153110000 - H -26.4393700000 -58.5752720000 -31.0811500000 - H -15.0926570000 -57.1961870000 -52.1606970000 - H -14.9192070000 -55.7628410000 -52.6160290000 - H -22.9248970000 -53.4436740000 -44.2655840000 - H -22.6457750000 -54.9047990000 -43.9843410000 - H -61.0116580000 -50.6282000000 -57.8934460000 - H -59.7143530000 -51.0707710000 -58.5361160000 - H -31.3834170000 -55.0292330000 -57.4644040000 - H 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-37.8033720000 -60.9677640000 - H -24.2392390000 -54.5670930000 -50.3987110000 - H -24.9492780000 -55.8401340000 -50.8074990000 - H -28.0897010000 -54.4164460000 -48.3613230000 - H -29.1049330000 -55.3805340000 -48.9372850000 - H -24.0723290000 -33.6756280000 -57.1943280000 - H -23.5799040000 -34.9168770000 -56.4810850000 - H -19.5041540000 -47.0213990000 -1.5782900000 - H -20.9536280000 -47.2030540000 -1.1808950000 - H -26.1239450000 -47.6878310000 -61.6775230000 - H -24.9718480000 -48.3681950000 -60.9692350000 - H -22.1571610000 -52.3483180000 -48.4897550000 - H -23.6650980000 -52.2302740000 -48.5536990000 - H -19.8263590000 -56.3029920000 -62.9621540000 - H -20.6997030000 -56.7206050000 -61.7982100000 - H -25.8481010000 -49.2408210000 -50.6436480000 - H -25.2896180000 -48.6357490000 -49.3732620000 - H -11.0894690000 -31.6168030000 -59.0702830000 - H -11.6300730000 -31.0018290000 -57.7969220000 - H -34.4532150000 -1.3791220000 -28.2265050000 - H -35.4525520000 -0.5239950000 -28.9761580000 - H -25.1008150000 -34.6413450000 -62.1293710000 - H -24.9316530000 -36.0448430000 -61.5876420000 - H -28.0869040000 -45.2490860000 -49.1435350000 - H -28.7376090000 -46.2618750000 -50.0615430000 - H -24.0206870000 -3.9826230000 -50.0280230000 - H -23.0687650000 -2.9279090000 -50.5508230000 - H -28.2952630000 -61.0726490000 -32.9751990000 - H -28.8934330000 -60.0947760000 -31.9863350000 - H -31.8856270000 -58.9475680000 -45.9892520000 - H -31.7578170000 -58.4821920000 -47.4241690000 - H -24.4105640000 -42.1051590000 -52.3301730000 - H -23.4572370000 -41.5037770000 -53.3408180000 - H -31.6465630000 -48.8425250000 -51.6223740000 - H -31.0550420000 -48.8191920000 -53.0157340000 - H -21.6336640000 -0.6968530000 -56.1535420000 - H -21.5503320000 -1.5736770000 -57.3848540000 - H -20.9318500000 -55.4074830000 -43.7185710000 - H -20.2412920000 -56.1389760000 -44.8499170000 - H -17.2353980000 -58.6612730000 -62.4454890000 - H -18.5145180000 -58.2577750000 -61.7433940000 - H 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-41.5094200000 -54.4353550000 - H -58.9479880000 -41.2010720000 -54.7595890000 - H -28.7374410000 -56.1545740000 -60.3237850000 - H -27.8359060000 -54.9405110000 -60.2518040000 - H -21.8090980000 -3.4675550000 -60.4017830000 - H -23.0727880000 -2.6458460000 -60.2611540000 - H -21.8556300000 -55.2964990000 -48.7135700000 - H -20.6782390000 -54.6472690000 -49.4093750000 - H -26.4258800000 -0.8995770000 -43.5288510000 - H -26.5020980000 -0.7122800000 -42.0285150000 - H -18.4737250000 -1.8934510000 -56.0105290000 - H -19.6386990000 -0.9286720000 -55.9478260000 - H -32.2130050000 -4.1039710000 -30.3276520000 - H -32.6093030000 -2.7075300000 -30.7575330000 - H -12.7635350000 -49.4261640000 -56.0833370000 - H -11.8347600000 -50.5802400000 -56.3953930000 - H -23.9608370000 -0.0779190000 -55.9555270000 - H -25.4192680000 -0.2084880000 -55.5710460000 - H -18.6927620000 -54.9338640000 -46.1495620000 - H -18.6629590000 -53.8876730000 -45.0557190000 - H -20.6509340000 -50.8572080000 -60.2709800000 - H -19.8426630000 -50.5201270000 -61.5058760000 - H -16.1112650000 -51.9682190000 -46.6055350000 - H -17.6094540000 -52.0840240000 -46.7896920000 - H -21.6820950000 -58.2385770000 -51.7803620000 - H -20.7803940000 -59.0570890000 -52.6797330000 - H -32.1051200000 -50.0123500000 -47.4517460000 - H -31.4097680000 -48.7457510000 -47.9035320000 - H -19.9398690000 -46.2776740000 -48.5584780000 - H -21.4531970000 -46.2686140000 -48.5991150000 - H -16.4877480000 -55.3728270000 -48.2420210000 - H -17.1057350000 -54.0791780000 -47.7557480000 - H -1.6751900000 -52.5514930000 -37.2619470000 - H -1.9831410000 -52.3711100000 -35.7907150000 - H -27.9954350000 -60.1070010000 -29.8413310000 - H -29.0515710000 -59.0269870000 -29.7411260000 - H -28.7807650000 -45.8336000000 -61.3591710000 - H -28.9041810000 -45.4879060000 -59.8904430000 - H -22.5934730000 -51.1643660000 -44.4556850000 - H -22.8495780000 -51.7224700000 -43.0719130000 - H -14.7043260000 -49.5985140000 -44.7024210000 - H -14.6386720000 -50.1995730000 -46.0903390000 - H -31.1258660000 -1.5153570000 -43.8750660000 - H -30.3462990000 -1.5100420000 -42.5773210000 - H -23.6489230000 -60.5968170000 -35.5969820000 - H -22.1683760000 -60.4971400000 -35.8968830000 - H -18.1889480000 -53.1802690000 -43.3116700000 - H -16.6890520000 -53.3548050000 -43.2033000000 - H -9.7736500000 -34.0422780000 -42.5138160000 - H -11.1798170000 -34.1639840000 -43.0613360000 - H -22.6013220000 -58.1730040000 -45.4541750000 - H -22.7022380000 -57.3702760000 -44.1745900000 - H -21.1051760000 -31.1866720000 -40.5414780000 - H -20.1371870000 -32.2368960000 -41.0433970000 - H -23.7394480000 -46.6497680000 -39.3950470000 - H -23.6913880000 -46.0859860000 -37.9908620000 - H -20.2309910000 -52.3000320000 -46.1179080000 - H -19.5410080000 -50.9806020000 -45.8441830000 - H -25.7621890000 -48.1676050000 -34.1066130000 - H -24.9072820000 -49.4154160000 -34.0433980000 - H -6.1223050000 -43.7832940000 -41.1735020000 - H -4.9206660000 -42.8741740000 -41.0270080000 - H -13.2692890000 -59.6951030000 -41.6170460000 - H -14.0600180000 -59.0103650000 -42.7114760000 - H -26.1734900000 -49.4412500000 -40.6364500000 - H -24.7979060000 -48.8654190000 -40.3755210000 - H -22.5499730000 -31.5158450000 -34.1865530000 - H -23.6630360000 -30.5540400000 -34.5442070000 - H -29.8990060000 -59.2390080000 -34.0841640000 - H -29.9129620000 -58.2019440000 -35.1869770000 - H -26.8606150000 -53.1613290000 -40.8677460000 - H -27.4011200000 -53.2361440000 -42.2798900000 - H -19.1144130000 -50.6922160000 -43.4227740000 - H -19.1022500000 -51.3061240000 -42.0389880000 - H -28.1744830000 -52.1790740000 -30.0968460000 - H -29.3212680000 -51.2287800000 -30.3683620000 - H -15.5167840000 -61.2083040000 -45.3405870000 - H -16.9698530000 -61.1288590000 -44.9232460000 - H -8.6724330000 -61.7666610000 -35.4184750000 - H -9.3551840000 -61.3066750000 -34.1479800000 - H -22.0286540000 -45.2598040000 -36.0320500000 - H -23.1538250000 -44.3331090000 -36.4408560000 - H 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-35.6002470000 -34.3595670000 - H -30.7352750000 -36.3672880000 -33.2978220000 - H -14.8372700000 -47.1921270000 -43.8513450000 - H -13.6115740000 -47.3687420000 -44.7221910000 - H -27.5980130000 -28.6577050000 -36.2030650000 - H -26.9717730000 -27.8403890000 -35.0932380000 - H -24.7835620000 -55.2987700000 -42.6664800000 - H -24.0534610000 -55.2555490000 -41.3409690000 - H -26.5259300000 -56.6585210000 -56.3551920000 - H -26.8486640000 -58.1364930000 -56.2974160000 - H -30.2615480000 -41.5973710000 -38.4854010000 - H -29.7283980000 -42.9787800000 -38.8006080000 - H -30.1482280000 -54.7986890000 -45.5885740000 - H -31.1345090000 -54.6642350000 -44.4479310000 - H -3.4261120000 -56.4761410000 -44.3248410000 - H -3.9264570000 -55.1331280000 -43.8371270000 - H -11.2874170000 -30.8925950000 -44.3919650000 - H -11.6652760000 -30.8541490000 -42.9264820000 - H -21.9522310000 -60.6809550000 -42.9895720000 - H -22.4284210000 -59.3033820000 -43.3987560000 - H -21.9488560000 -47.5163810000 -56.6132020000 - H -21.3202310000 -48.4088350000 -57.6621310000 - H -32.5060090000 -60.1217840000 -42.8858100000 - H -31.6213650000 -59.4512220000 -41.8564190000 - H -22.2060030000 -2.2671160000 -52.3837610000 - H -22.6109710000 -1.0092540000 -51.6450590000 - H -26.6209280000 -62.2737620000 -28.4425320000 - H -25.8876330000 -60.9498570000 -28.4806170000 - H -9.8224380000 -49.1603360000 -47.5643450000 - H -10.6980120000 -50.2834100000 -48.0781230000 - H -10.1146050000 -50.7771480000 -45.2309450000 - H -9.6351540000 -51.6015310000 -46.4067070000 - H -20.1869180000 -60.6598460000 -36.1376680000 - H -20.3401770000 -61.8772350000 -35.2508930000 - H -26.6458460000 -57.9122730000 -49.9906230000 - H -26.8709150000 -56.5697310000 -49.3281890000 - H -21.0715930000 -56.8028760000 -42.2553290000 - H -19.7155690000 -56.3866410000 -41.7263280000 - H -16.0298150000 -33.0964280000 -52.9610840000 - H -14.9136590000 -32.3340610000 -53.6429120000 - H -25.9545040000 -1.0417990000 -37.1949630000 - H 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-39.7917380000 - H -25.7420660000 -36.9483320000 -48.8591020000 - H -25.8657270000 -36.8000210000 -47.3575670000 - H -12.0058710000 -1.0633280000 -43.3005630000 - H -13.3464210000 -1.1454640000 -42.6019400000 - H -25.5364640000 -51.2081660000 -38.7612820000 - H -26.8342540000 -50.7201940000 -38.1534000000 - H -23.9556150000 -43.0206330000 -34.0952560000 - H -24.9451970000 -43.0198770000 -35.2409530000 - H -13.3177420000 -27.6851990000 -38.1677700000 - H -13.7429390000 -26.2325890000 -38.1357430000 - H -15.7956270000 -59.4676590000 -43.9285010000 - H -16.3622480000 -59.2434260000 -42.5426600000 - H -23.2018710000 -43.5919860000 -39.2081710000 - H -22.6087840000 -42.9153340000 -40.4256620000 - H -26.1652330000 -36.4692670000 -34.2917020000 - H -25.0864850000 -37.2965550000 -34.9578790000 - H -29.1576500000 -2.2920430000 -40.8883940000 - H -29.7512770000 -3.6688900000 -40.6791230000 - H -24.7137700000 -43.0770170000 -42.6512640000 - H -23.3873310000 -43.7228480000 -42.3116190000 - H 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-35.2351350000 - H -20.4311990000 -41.7240100000 -33.7665270000 - H -21.2331270000 -44.0202430000 -52.1691670000 - H -22.1819320000 -42.8637970000 -51.9361480000 - H -61.9102480000 -38.2368720000 -39.4054630000 - H -62.7447990000 -39.0786140000 -38.4637140000 - H -28.4880860000 -36.0140100000 -60.5102280000 - H -26.9926810000 -35.7842110000 -60.4568170000 - H -20.0445240000 -34.5817000000 -40.6277460000 - H -19.6463650000 -34.2320480000 -42.0458820000 - H -21.9978840000 -3.5232520000 -48.7490030000 - H -21.5623440000 -3.9643950000 -47.3678470000 - H -21.1823030000 -39.7522480000 -33.1333590000 - H -21.6625850000 -38.3339150000 -32.9107450000 - H -26.2548650000 -39.5383680000 -49.3789430000 - H -24.8702050000 -39.9995780000 -49.7813070000 - H -6.5166240000 -47.7878170000 -56.4033850000 - H -7.4074300000 -48.9298190000 -56.8440580000 - H -32.0599390000 -34.1388810000 -58.9351050000 - H -31.9453320000 -33.1226710000 -57.8188270000 - H -18.4264690000 -39.3523330000 -45.0608010000 - H 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H -62.5876640000 -47.0500750000 -32.2470900000 - H -32.1070260000 -58.5190350000 -1.2947140000 - H -32.3862560000 -59.0536410000 0.0938550000 - H -30.3561550000 -29.5298570000 -43.8781130000 - H -31.8104820000 -29.2692520000 -44.2081350000 - H -9.5170060000 -36.1420810000 -54.6152190000 - H -9.0820440000 -37.3509010000 -53.8143080000 - H -0.2566710000 -27.1814560000 -45.1548650000 - H -0.8237740000 -26.9699040000 -43.7672280000 - H -62.2820920000 -46.3137330000 -26.7609080000 - H -62.0110640000 -45.8463740000 -28.1751270000 - H -7.7559110000 -43.4369280000 -59.0847360000 - H -6.8070930000 -44.5910660000 -59.3288750000 - H -13.7063580000 -42.0404890000 -58.1429840000 - H -12.2701950000 -42.0799360000 -57.6657280000 - H -6.8053920000 -36.4406960000 -57.7078710000 - H -5.6983140000 -35.9408130000 -58.6114140000 - H -11.6150890000 -34.5553830000 -57.9373730000 - H -12.5083770000 -35.7771580000 -57.9027850000 - H -12.7265770000 -27.0158350000 -57.4769520000 - H -13.1088820000 -25.7240370000 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-41.3673780000 -42.7629840000 - H -15.1634250000 -42.2734960000 -42.2032500000 - H -13.5065410000 -34.5249470000 0.4208340000 - H -14.5906340000 -34.1375270000 -0.5622950000 - H -10.1319340000 -42.7951810000 -29.3614850000 - H -9.4304850000 -44.0448970000 -29.8494150000 - H -29.0273560000 -41.1802450000 -50.6559940000 - H -27.8478050000 -40.2464250000 -50.4870730000 - H 0.4560310000 -37.8109350000 -55.0699370000 - H -0.8323090000 -37.7221540000 -55.8599960000 - H -18.2623050000 -50.2501660000 -48.9695920000 - H -16.8668830000 -50.8232280000 -48.8419480000 - H -2.4868040000 -33.8056880000 -53.6365120000 - H -3.1060330000 -35.0038890000 -52.9489320000 - H -10.0125130000 -42.1277170000 -38.1533630000 - H -11.1671640000 -43.0375860000 -37.7916810000 - H -60.9707340000 -30.8360860000 -50.8566710000 - H -59.7325650000 -29.9649880000 -50.8521700000 - H -12.5144920000 -39.0805850000 -40.7911770000 - H -12.8297400000 -40.4418710000 -41.3737700000 - H -59.0789900000 -46.9195500000 -46.0185960000 - H -58.9659620000 -45.5970950000 -46.7467660000 - H -16.5869410000 -35.7803670000 -31.0131590000 - H -15.9702530000 -35.8168140000 -29.6310370000 - H -5.1675910000 -37.8084850000 -56.9470550000 - H -4.0859510000 -38.7807850000 -57.3672730000 - H -11.8918710000 -46.4808870000 -41.3859670000 - H -11.4010000000 -45.0556220000 -41.2461130000 - H -16.8990490000 -36.1260550000 -57.4099750000 - H -16.2804930000 -36.4829880000 -56.0751030000 - H -12.5157590000 -39.4984150000 -49.1875730000 - H -12.7265510000 -40.9371170000 -48.7661500000 - H -1.7360570000 -35.8429110000 -44.1453880000 - H -1.1121250000 -36.3942000000 -45.4097790000 - H -2.3734180000 -40.6185980000 -43.3764540000 - H -2.8933440000 -39.3759630000 -44.0674170000 - H -7.4835810000 -34.0984640000 -58.6772390000 - H -7.1976700000 -33.6113360000 -60.0818230000 - H -6.5731000000 -2.7046780000 -39.4277140000 - H -7.3047240000 -1.5256850000 -40.0331870000 - H -9.4779970000 -33.7352340000 -57.5539000000 - H -10.0429410000 -33.6244290000 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H -14.0735470000 -43.9611130000 -30.2202970000 - H -12.9772770000 -35.9647870000 -34.7700810000 - H -13.6515520000 -34.8287810000 -34.0306640000 - H -7.1351920000 -33.2728850000 -49.5666790000 - H -8.4857850000 -33.6887950000 -49.0237130000 - H -7.8709200000 -35.2472030000 -34.5009270000 - H -7.8999910000 -34.1496120000 -33.4586490000 - H -6.2690390000 -41.1210270000 -32.9133120000 - H -7.2451830000 -40.0089850000 -33.2333150000 - H -14.8057750000 -41.6385140000 -48.3201960000 - H -13.9821640000 -42.2115470000 -47.1865330000 - H -7.4612000000 -35.2588920000 -43.0938360000 - H -7.8262220000 -33.9246000000 -42.4787590000 - H -17.9441750000 -62.4111060000 -29.1590590000 - H -16.6716670000 -62.1407430000 -29.9333480000 - H -11.4004160000 -36.0649120000 -40.2888710000 - H -12.1333500000 -37.3717610000 -40.0724190000 - H -8.3493040000 -43.8570980000 -40.2599320000 - H -7.3379130000 -44.2810280000 -39.2162530000 - H -3.3098180000 -42.2212180000 -27.2147560000 - H -3.2022620000 -41.4474410000 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-4.9147360000 - H -18.5127210000 -36.7353900000 -1.0078130000 - H -17.8710790000 -36.6755880000 -2.3777090000 - H -14.1733480000 -2.1868580000 -19.5706870000 - H -15.6522310000 -1.9430550000 -19.3577060000 - H -26.7302350000 -44.8766880000 -31.6614240000 - H -27.5673650000 -46.0581990000 -31.2196770000 - H -19.2023350000 -35.6582220000 -31.0839700000 - H -18.6130270000 -36.0456500000 -32.4235630000 - H -19.3132300000 -52.4800150000 -31.2749640000 - H -19.5100900000 -51.1823650000 -32.0294490000 - H -17.7442670000 -45.2273620000 -26.3764660000 - H -18.8592440000 -46.2446150000 -26.4944370000 - H -17.3829890000 -41.4036390000 -17.4154310000 - H -18.6268020000 -41.7138890000 -18.2207680000 - H -19.6949730000 -37.6568950000 -8.8562670000 - H -21.0429000000 -38.2551960000 -8.5141810000 - H -59.9946230000 -43.8707030000 -20.0545030000 - H -60.4257100000 -42.5443630000 -20.6434700000 - H -24.9055490000 -37.2536280000 -32.4067660000 - H -25.4999650000 -37.2373150000 -31.0145380000 - H 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-39.6980280000 -23.9733700000 - H -34.2727290000 -38.7272650000 -22.9047900000 - H -30.6259800000 -43.0511710000 -26.6457030000 - H -32.1106460000 -43.2144020000 -26.3986850000 - H -26.6044730000 -40.8162570000 -23.2059820000 - H -27.7550180000 -40.5552780000 -22.2572830000 - H -27.1930720000 -38.4051720000 -22.5951680000 - H -27.7704740000 -38.3777080000 -23.9943640000 - H -16.3657850000 -38.0435680000 -27.4293010000 - H -15.4658260000 -38.7632830000 -26.4474760000 - H -18.4542060000 -32.3785700000 -21.4237590000 - H -17.9897010000 -32.9938820000 -20.1208690000 - H -29.1079290000 -41.1623760000 -29.8103880000 - H -29.6527460000 -42.3556890000 -29.0546940000 - H -15.7202440000 -32.9413780000 -33.0713400000 - H -16.2336350000 -31.6639800000 -33.7010840000 - H -16.6926090000 -0.2970210000 -20.3790560000 - H -17.6292400000 -0.9127610000 -19.3614700000 - H -22.8348660000 -33.7322930000 -17.2363160000 - H -23.4038640000 -34.9705000000 -16.5767860000 - H -29.8144470000 -43.4144090000 -18.4146530000 - H -30.7607080000 -42.2326960000 -18.4083910000 - H -10.8349480000 -51.1374910000 -26.7587230000 - H -12.3487650000 -51.1526980000 -26.7539350000 - H -20.2279250000 -37.7096200000 -24.8828890000 - H -19.6063130000 -38.1664540000 -26.1855000000 - H -28.4557810000 -40.9393240000 -16.0263050000 - H -27.6858250000 -42.1772630000 -15.6181750000 - H -28.7135420000 -47.7740060000 -60.6311410000 - H -27.8550130000 -48.5776260000 -59.6777170000 - H -27.5669180000 -46.1132850000 -23.2792910000 - H -27.5826990000 -47.1027510000 -24.4249800000 - H -30.8301640000 -40.8346950000 -33.1167040000 - H -30.8055900000 -39.3212120000 -33.0910040000 - H -26.1015610000 -43.2306300000 -22.2283010000 - H -26.9844880000 -44.2449460000 -21.5329590000 - H -23.4937450000 -41.7183570000 -29.0060720000 - H -24.3148910000 -41.2510820000 -30.1889790000 - H -34.0485450000 -36.2113250000 -16.0016960000 - H -34.0749500000 -35.4626240000 -17.3172360000 - H -12.9828880000 -43.2692860000 -26.5000140000 - H -11.9752580000 -43.6976800000 -27.5455070000 - H -6.8789260000 -33.1871450000 -26.2056240000 - H -5.7411980000 -32.3758350000 -26.7880720000 - H -11.5536040000 -38.7090610000 -28.8869280000 - H -12.7193690000 -39.6718180000 -28.8095460000 - H -31.6020220000 -36.0012300000 -18.1727740000 - H -32.4815400000 -35.5369810000 -19.3141840000 - H -19.8961400000 -41.5012560000 -8.8171340000 - H -20.0603890000 -40.0700770000 -8.3516840000 - H -31.6978280000 -39.7044110000 -35.2335840000 - H -30.6260320000 -38.9624350000 -36.0034020000 - H -34.6855600000 -37.0761390000 -22.4202430000 - H -35.5584870000 -37.0383740000 -21.1839310000 - H -20.1054760000 -38.3606220000 -28.7071250000 - H -21.3017390000 -38.6122920000 -27.8140890000 - H -33.9996640000 -35.6042640000 -26.2601310000 - H -34.8045320000 -36.8859290000 -26.2977570000 - H -21.8983950000 -38.8482340000 -17.5524200000 - H -21.1867670000 -38.3291350000 -18.7836860000 - H -19.1016320000 -38.8889470000 -20.6773080000 - H -18.6378460000 -40.2420400000 -20.1813880000 - H -25.4465900000 -41.3773800000 -25.4399050000 - H -26.1033580000 -42.6934880000 -25.0815600000 - H -23.3397710000 -29.5562960000 -18.2284510000 - H -22.8878580000 -30.9839280000 -18.4510220000 - H -16.5152670000 -39.8540430000 -24.6071030000 - H -15.1317910000 -40.3941210000 -24.3134980000 - H -13.4723590000 -35.5287980000 -30.2007440000 - H -13.3578940000 -37.0357670000 -30.2892700000 - H -22.6562150000 -45.8227940000 -30.4340510000 - H -23.9888250000 -46.5411250000 -30.4272610000 - H -27.5938420000 -38.4251220000 -28.5279350000 - H -27.8180200000 -36.9903190000 -28.1001750000 - H -18.4567960000 -40.5523060000 -6.6851810000 - H -17.1910430000 -41.3587330000 -6.4865850000 - H -28.7384170000 -38.8330900000 -11.1041490000 - H -27.4740110000 -39.3899720000 -11.7230630000 - H -25.3334100000 -38.6834380000 -9.2049110000 - H -26.3108430000 -39.4505150000 -10.0698440000 - H -27.6900430000 -34.7946170000 -23.2311200000 - H -28.1236260000 -36.2012450000 -23.5850930000 - H -8.4257780000 -43.6659220000 -15.5829910000 - H -8.3345050000 -42.9646800000 -16.9215810000 - H -1.4923120000 -47.1711880000 -19.2160640000 - H -0.0750710000 -47.4072930000 -19.6931170000 - H -27.7703420000 -39.3303300000 -31.4083580000 - H -27.2959160000 -39.6272190000 -32.8150110000 - H -12.3402850000 -36.3914270000 -27.7206050000 - H -11.2012580000 -37.3389310000 -28.0316510000 - H -20.6381440000 -37.0609190000 -22.3896880000 - H -21.9000310000 -37.8472520000 -22.6746720000 - H -30.9391280000 -50.2786700000 -20.0729190000 - H -29.6335800000 -50.3698430000 -19.3119150000 - H -23.1962890000 -37.5179390000 -28.2746610000 - H -23.2886950000 -38.3009790000 -26.9822960000 - H -22.6573420000 -40.3763910000 -2.5901970000 - H -23.7016630000 -40.7494540000 -1.5596080000 - H -15.5669290000 -60.4536500000 -21.4040620000 - H -16.9541240000 -61.0214720000 -21.6165770000 - H -23.1416940000 -46.4172990000 -14.7527080000 - H -23.7094290000 -45.0412500000 -14.4769110000 - H 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-32.7704400000 -16.7015470000 - H -25.0845570000 -33.9603970000 -17.3148530000 - H -16.0107850000 -57.7972720000 -9.3784700000 - H -15.8431020000 -58.1428470000 -7.9141080000 - H -30.1451560000 -51.7722160000 -7.0110880000 - H -30.2870200000 -52.5739310000 -5.7347560000 - H -23.7170490000 -47.9348680000 -4.1171980000 - H -24.7570290000 -48.2311160000 -3.0576820000 - H -19.8224660000 -30.0341690000 -3.3270770000 - H -19.4314160000 -28.6782220000 -2.7790050000 - H -23.0654820000 -0.7697150000 -7.1532970000 - H -23.4096570000 -2.1421210000 -7.6917590000 - H -15.7067050000 -43.9929380000 -14.5657900000 - H -14.7650130000 -43.0315020000 -15.2591530000 - H -26.4729490000 -43.1237560000 -4.8833410000 - H -26.3778620000 -42.6514840000 -6.3185460000 - H -25.6118420000 -60.2137490000 -6.0065290000 - H -25.6113930000 -61.0792770000 -4.7644510000 - H -20.2615260000 -52.6826860000 -15.8928680000 - H -19.5569610000 -51.4297400000 -15.4178840000 - H -19.5738500000 -47.1658230000 -4.6553250000 - H -20.9638840000 -47.0792820000 -4.0618530000 - H -30.4276490000 -42.3136690000 -11.1055420000 - H -31.3516040000 -43.3851940000 -11.6440940000 - H -26.3623160000 -50.0804860000 -8.3830840000 - H -24.9409150000 -49.7122260000 -8.7517280000 - H -23.7049400000 -34.3707570000 -9.0306020000 - H -22.4549090000 -35.1665390000 -8.7206900000 - H -17.6554610000 -47.3856070000 -5.3098220000 - H -17.1708670000 -45.9526110000 -5.2499390000 - H -23.1733890000 -41.9829720000 -9.9224370000 - H -23.0113020000 -42.8824170000 -11.1293430000 - H -17.5188600000 -58.5444660000 -4.0117200000 - H -16.0400090000 -58.7384510000 -3.7523650000 - H -15.0943280000 -30.9435780000 -15.1544300000 - H -14.5749650000 -32.1886490000 -14.4674400000 - H -25.5292280000 -1.2583970000 -9.8116770000 - H -24.7281920000 -0.2958040000 -8.9610000000 - H -16.0159590000 -50.1274020000 -11.0099770000 - H -16.6425350000 -49.0288110000 -11.8420810000 - H -25.3295330000 -37.8070210000 -1.5969500000 - H -24.2539980000 -38.5126440000 -2.3952070000 - H -22.8150410000 -35.3485630000 -18.7859840000 - H -22.8203310000 -35.3123990000 -20.2994430000 - H -29.9229450000 -41.5864770000 -9.1719670000 - H -28.6976730000 -41.6255760000 -8.2836670000 - H -24.9442870000 -43.0865310000 -3.2649960000 - H -25.7443690000 -41.8015080000 -3.2430780000 - H -22.5746320000 -56.3949120000 -2.4708440000 - H -22.0355360000 -56.7926880000 -3.8284320000 - H -3.3140260000 -39.2118780000 -12.1271010000 - H -3.5655940000 -39.2285000000 -10.6343410000 - H -23.4112740000 -51.1823510000 -15.4833300000 - H -22.4797640000 -52.3364550000 -15.7870210000 - H -16.0225710000 -36.3722520000 -16.2010650000 - H -16.1775230000 -36.8898110000 -17.6152840000 - H -26.3821550000 -45.4958850000 -14.3695640000 - H -25.7482860000 -44.3542640000 -13.6035310000 - H -13.8241280000 -59.1874290000 -10.2960720000 - H -13.8968590000 -58.1765120000 -9.1715040000 - H -20.5412150000 -42.4924650000 -5.3474870000 - H -20.6432400000 -41.5461570000 -6.5247670000 - H -23.5866640000 -32.3392470000 -4.0328880000 - H -24.9162310000 -31.7476200000 -4.4501700000 - H -31.0041320000 -43.8065820000 -1.7986100000 - H -31.7278650000 -44.8986240000 -1.0399610000 - H -9.2911560000 -34.2413650000 -16.4526720000 - H -10.3500940000 -33.3939900000 -17.1253550000 - H -21.6737060000 -45.9061780000 -7.5988670000 - H -20.7444640000 -46.6677140000 -6.6777440000 - H -21.3764460000 -53.9417450000 -9.1859440000 - H -20.3478000000 -54.1237500000 -10.2816890000 - H -21.5078200000 -48.3682230000 -25.5945960000 - H -22.0195450000 -47.5831730000 -24.4055930000 - H -27.2184050000 -60.2586150000 -16.0282460000 - H -28.3486950000 -60.3921310000 -15.0299900000 - H -61.5633450000 -40.8680260000 -5.0334120000 - H -60.4851330000 -41.5784610000 -5.8237520000 - H -26.9478750000 -37.8489530000 -60.6580610000 - H -27.2147300000 -39.0516160000 -59.7781260000 - H -17.0692350000 -42.7985230000 -20.4239630000 - H -16.2826710000 -41.9069740000 -19.4867580000 - H -18.2296820000 -44.4011880000 -9.0947060000 - H -19.6530130000 -43.9345120000 -9.3143370000 - H -19.7543450000 -31.3179780000 -35.5457470000 - H -18.5012930000 -32.1368090000 -35.7721780000 - H -30.3122160000 -47.4200700000 -9.3485730000 - H -30.3160710000 -46.0919760000 -10.0752410000 - H -22.4368290000 -37.9133960000 -20.2040720000 - H -23.5509860000 -37.8110960000 -21.2239170000 - H -23.6987220000 -35.6284670000 -6.9557130000 - H -23.7609130000 -36.6944480000 -5.8825340000 - H -13.4383040000 -46.4999700000 -11.5404020000 - H -12.1895210000 -46.8586190000 -10.7633520000 - H -16.6649270000 -39.0669620000 -21.5823040000 - H -16.8515360000 -37.6123620000 -21.2065250000 - H -28.5810970000 -37.0971640000 -2.0637910000 - H -28.7386450000 -38.5937170000 -2.2293270000 - H -21.3405680000 -33.8470580000 -13.2092020000 - H -19.9909950000 -34.0038090000 -13.8770180000 - H -13.4411260000 -39.6183280000 -8.0691800000 - H -13.6401140000 -38.6390430000 -9.2064140000 - H -18.6490480000 -39.1841650000 -24.4210460000 - H -18.8792690000 -39.7835550000 -23.0500520000 - H -28.4933330000 -52.1687030000 -11.0106090000 - H -29.8046480000 -52.0373920000 -10.2655540000 - H -28.1099570000 -41.6744800000 -62.4199140000 - H -28.7968850000 -41.9888730000 -61.1079750000 - H -24.6058580000 -53.6022760000 -19.8031730000 - H -23.2566820000 -53.2823510000 -20.4108470000 - H -21.8827980000 -37.3349420000 -15.7470260000 - H -20.6121380000 -38.0625260000 -16.1316560000 - H -25.0953830000 -36.0707060000 -21.2851260000 - H -25.7308970000 -37.2946930000 -20.6607270000 - H -24.5118750000 -46.0849700000 -2.3953100000 - H -23.4417690000 -45.2114600000 -3.0147850000 - H -22.3876280000 -40.0657510000 -13.8170250000 - H -21.8466620000 -39.6574490000 -15.1707380000 - H -23.9464840000 -31.9020080000 -8.8995800000 - H -23.2032960000 -32.4145880000 -7.6843320000 - H -24.4952070000 -42.2013290000 -12.1364990000 - H -25.8380420000 -41.6240650000 -12.5307800000 - H -19.9145530000 -45.2615170000 -34.4199210000 - H -20.2407020000 -45.0796540000 -32.9527980000 - H -19.5849980000 -45.0031330000 -61.3799690000 - H -20.3975330000 -43.9643830000 -62.1233940000 - H -30.8670520000 -43.4756710000 -6.2840620000 - H -30.5382570000 -42.5917860000 -7.4683490000 - H -18.5806080000 -36.9110760000 -15.9751590000 - H -18.1921430000 -37.9198220000 -17.0350740000 - H -17.0408570000 -45.4479260000 -13.8510890000 - H -18.1079110000 -44.3937060000 -14.0558080000 - H -21.1746310000 -33.7248760000 -8.1261670000 - H -20.3833590000 -32.6022060000 -7.4894590000 - H -27.2292930000 -47.0355330000 -9.4845700000 - H -26.3344140000 -48.2168210000 -9.7938330000 - H -26.4035750000 -39.6845360000 -13.7005200000 - H -27.7069050000 -40.4219910000 -13.4782900000 - H -24.0389420000 -39.7720870000 -17.7199010000 - H -25.4479600000 -40.2064140000 -18.0633020000 - H -29.4141250000 -43.4003610000 -4.2854490000 - H -28.6248210000 -43.5808270000 -5.5646390000 - H -23.6585990000 -45.2507550000 -11.2045850000 - H -23.2411030000 -44.8109650000 -9.8174380000 - H -10.6512590000 -43.8267550000 -9.6878080000 - H -11.5234600000 -42.6160890000 -9.4319780000 - H -27.5855790000 -48.6090790000 -11.7348650000 - H -27.8898040000 -50.0155700000 -11.2646250000 - H -20.5955450000 -37.5894580000 -5.4153550000 - H -21.0825010000 -36.5231860000 -6.3733910000 - H -15.5389310000 -43.9917730000 -6.4783590000 - H -14.2080270000 -44.3298640000 -7.1157630000 - H -28.3101920000 -37.0569680000 -5.7652680000 - H -26.8618350000 -37.2685470000 -6.1517820000 - H -30.3460750000 -48.0348880000 -16.3347330000 - H -30.2550260000 -49.4415960000 -15.7826650000 - H -19.4102430000 -51.3318260000 -18.6636230000 - H -20.4385900000 -50.8332890000 -17.6707180000 - H -12.4864990000 -42.3068440000 -31.8856290000 - H -12.5698100000 -40.8891870000 -31.3610300000 - H -10.0134120000 -31.6416980000 -4.9617930000 - H -9.7160640000 -30.9329540000 -6.2660780000 - H -61.7166770000 -49.5752910000 -15.7331880000 - H -62.7883020000 -49.7038860000 -14.6715950000 - H -26.4650860000 -59.9941720000 -13.4798150000 - H -26.0818170000 -61.4274710000 -13.1787270000 - H -21.7751800000 -35.3745770000 -14.7269220000 - H -23.1455600000 -35.7870400000 -14.2331340000 - H -23.2204280000 -47.9141250000 0.1450760000 - H -22.4120540000 -48.9485380000 -0.6088590000 - H -21.3297750000 -32.2948910000 -18.9170910000 - H -20.7799300000 -31.8448540000 -20.2538910000 - H -22.1736600000 -39.9905290000 -60.1384500000 - H -22.5431830000 -41.2289520000 -60.9269020000 - H -14.2791070000 -40.9110770000 -15.5683590000 - H -15.7068800000 -41.1087320000 -16.0312740000 - H -25.2229320000 -38.3794160000 -4.8585520000 - H -25.1988820000 -37.0899950000 -4.0656380000 - H -16.8839630000 -43.2422490000 -12.8135420000 - H -17.1918860000 -41.7915470000 -13.1177500000 - H -26.0173830000 -57.8691160000 -8.2996780000 - H -25.0897540000 -57.5291280000 -7.1525910000 - H -19.7492200000 -37.6500030000 -3.3195850000 - H -21.1364180000 -37.0671460000 -3.1526940000 - H -25.6789850000 -45.2674170000 -18.8439220000 - H -24.7885770000 -44.0451750000 -18.7718520000 - H -58.5105960000 -42.8808330000 -1.3773970000 - H -58.4693520000 -41.6554940000 -2.2655060000 - H -28.0265350000 -36.4490840000 -30.4945990000 - H -28.8004540000 -35.1880090000 -30.1742360000 - H -20.3308250000 -28.3826340000 -9.5812050000 - H -20.5708090000 -29.4379230000 -8.5225880000 - H -23.9798940000 -56.9851380000 -10.3995660000 - H -23.6169950000 -58.2201910000 -9.6027940000 - H -23.8216660000 -33.9322590000 -2.2048990000 - H -25.0539050000 -33.0601280000 -2.3183350000 - H -28.5417720000 -39.3342280000 -17.8500460000 - H -29.5468070000 -38.2324430000 -18.1105640000 - H -4.7820690000 -40.5548170000 -23.8534070000 - H -4.5776100000 -39.8592050000 -25.1823970000 - H -25.3207760000 -25.4379860000 -29.0577590000 - H -25.6796940000 -26.8979600000 -28.8801390000 - H -23.1283800000 -47.2399480000 -11.5951180000 - H -22.2697020000 -48.4626010000 -11.3508070000 - H -19.2919710000 -38.1050950000 -10.7494390000 - H -17.9681470000 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-7.4036990000 - H -25.6428240000 -0.9994010000 -6.7675150000 - H -28.0962660000 -36.1676740000 -7.9562470000 - H -27.3436380000 -34.8541180000 -7.9522450000 - H -12.6270230000 -53.4026860000 -20.7488910000 - H -11.6324260000 -52.3139290000 -20.4064270000 - H -5.9637850000 -51.4941670000 -17.0489200000 - H -6.5492150000 -51.5525580000 -15.6540150000 - H -21.0276140000 -55.4961310000 -26.7965670000 - H -20.8290020000 -54.6289400000 -28.0214860000 - H -6.0711930000 -55.7934140000 -0.5471520000 - H -6.4438750000 -56.9841580000 0.3102460000 - H -7.1364800000 -42.9900090000 -20.2856450000 - H -7.3145000000 -44.1993370000 -19.3924880000 - H -9.6909370000 -48.7964550000 -20.4989600000 - H -9.1759110000 -47.4115910000 -20.1691170000 - H -5.0568830000 -38.1708670000 -23.4331480000 - H -6.0120700000 -37.0225550000 -23.6799140000 - H -3.9179470000 -52.4865130000 -27.2889360000 - H -5.1552010000 -52.2094290000 -28.1161740000 - H -6.4506880000 -38.3430640000 -21.8398810000 - H -7.9641480000 -38.3676770000 -21.8128740000 - H -7.1679200000 0.1180160000 -24.2729940000 - H -6.0243630000 -0.8658560000 -24.1458310000 - H -5.4920390000 -58.1686040000 -21.4651260000 - H -5.2201350000 -56.7407670000 -21.0417550000 - H -7.0657710000 -44.7525670000 -26.4266400000 - H -8.4879630000 -45.0183340000 -25.9809580000 - H -9.1982970000 -51.9661570000 -21.5107840000 - H -10.0349410000 -53.1637950000 -21.9077560000 - H -7.9874390000 -56.9912920000 -23.3635140000 - H -7.6032280000 -55.5269720000 -23.3567810000 - H -9.7468930000 -52.6228450000 -25.7870790000 - H -9.4053620000 -52.5474450000 -24.3141340000 - H -12.1660140000 -61.2504830000 -29.7916860000 - H -13.2385850000 -61.0948730000 -28.7346750000 - H -12.8704860000 -46.3695890000 -21.6043670000 - H -13.8244380000 -45.4024470000 -20.9361550000 - H -31.3202930000 -56.6280730000 -18.4527320000 - H -31.0613570000 -57.7883860000 -17.5154380000 - H -11.5341620000 -61.5159950000 -24.6615200000 - H -12.9010150000 -61.6771950000 -25.2920930000 - H -3.6914330000 -48.9929540000 -27.2221970000 - H -4.4964180000 -50.2745270000 -27.1839220000 - H -8.8095410000 -53.2718850000 -18.3631700000 - H -7.9575320000 -52.2968960000 -17.5787140000 - H -9.6205560000 -42.7640730000 -27.0357710000 - H -10.8888690000 -41.9383620000 -26.9973240000 - H -5.3440080000 -53.6677270000 -21.3395010000 - H -5.6708140000 -54.4083510000 -20.0602160000 - H -8.0181910000 -55.5698630000 -18.0425400000 - H -6.9345220000 -56.6138910000 -18.2085610000 - H -22.2237660000 -52.9260170000 -26.3755970000 - H -22.9993920000 -51.7631720000 -25.7941430000 - H -4.6439700000 -1.5927510000 -21.1765420000 - H -3.5642620000 -0.5393160000 -21.3046050000 - H -59.2566840000 -46.5422640000 -11.6328210000 - H -60.0001260000 -47.7824460000 -11.1843400000 - H -4.7823360000 -35.5222070000 -20.9622290000 - H -4.4869880000 -36.1570920000 -22.3044610000 - H -11.2706400000 -53.9791760000 -24.6850340000 - H -12.6167890000 -54.3200590000 -25.2880070000 - H -7.8051230000 -29.0563290000 -60.5715020000 - H -7.6820430000 -28.7184260000 -62.0420690000 - H -10.3986190000 -49.9236880000 -34.1251610000 - H -9.8641430000 -48.5292120000 -33.8768320000 - H -10.1163910000 -61.2469040000 -28.6557740000 - H -10.9330500000 -60.8303570000 -27.4510120000 - H -0.7333750000 -42.2307980000 -22.7000270000 - H -1.7274590000 -42.7072090000 -21.6623720000 - H -27.7927370000 -55.8677040000 -16.9671030000 - H -29.1271390000 -56.5209980000 -17.2577460000 - H -14.3845940000 -49.3366720000 0.5053560000 - H -13.3065190000 -49.3715430000 -0.5569210000 - H -9.0419590000 -53.0142800000 -28.0868700000 - H -8.3388960000 -53.9529810000 -27.1295620000 - H -2.9745760000 -44.7775810000 -30.3696350000 - H -2.5750580000 -43.7989560000 -29.2858580000 - H -6.9796830000 -1.5054220000 -18.9764280000 - H -7.2809120000 -2.5596090000 -20.0203850000 - H -1.6869590000 -54.5403670000 -18.8428160000 - H -3.0684130000 -55.1481850000 -18.9612890000 - H -61.8501200000 -58.6359370000 -21.2403950000 - H -61.5633500000 -59.9095640000 -20.4738890000 - H -16.7772470000 -53.7613180000 -29.6399650000 - H -17.3136960000 -53.8986740000 -28.2309750000 - H -24.3917810000 -54.6865730000 -22.4029920000 - H -25.5250720000 -54.6969890000 -23.4067050000 - H -15.2689160000 -60.3327840000 -25.6201780000 - H -14.6353620000 -60.8276180000 -24.3373520000 - H -58.5959760000 -59.5308040000 -21.7655810000 - H -58.1033780000 -59.5702140000 -23.1965560000 - H -34.2001880000 -60.2524390000 -22.6706850000 - H -33.3404130000 -59.6423030000 -23.7571540000 - H -16.2954400000 -50.3960960000 -28.4237680000 - H -16.9109120000 -51.7758080000 -28.5211630000 - H -11.2573160000 -55.1921710000 -61.5738660000 - H -9.9924720000 -55.8909870000 -62.0252210000 - H -9.0673490000 -34.4290550000 -24.6006460000 - H -9.4891740000 -35.2821290000 -25.7780270000 - H -4.5496080000 -53.8878290000 -23.2346460000 - H -6.0163970000 -53.7743130000 -23.5917690000 - H -13.8861360000 -58.3281810000 -33.2997040000 - H -13.4759460000 -59.5707360000 -34.0610810000 - H -2.7834000000 -45.4607110000 -21.7692920000 - H -1.4869210000 -44.8291240000 -22.2298720000 - H -34.6663070000 -50.8056730000 -18.4287900000 - H -34.2345970000 -49.4169210000 -18.0082050000 - H -8.8233360000 -60.4015840000 -26.7821880000 - H -7.3546690000 -60.0590960000 -26.9149100000 - H -1.8078230000 -59.0688040000 -19.4663960000 - H -0.8616490000 -57.9245960000 -19.1706950000 - H -4.7602050000 -58.6130940000 -1.9646450000 - H -5.6780760000 -57.4290080000 -1.7470530000 - H -9.7433330000 -58.9561710000 -19.2381500000 - H -9.1858010000 -60.3163190000 -18.8761390000 - H -11.4310540000 -60.8984160000 -14.7954430000 - H -11.6505270000 -59.5761090000 -14.0917170000 - H -7.2563750000 -47.0731870000 -23.6975720000 - H -6.1011590000 -46.1517820000 -23.3683530000 - H -17.9293880000 -53.7355790000 -24.3472980000 - H -18.6545560000 -54.2151170000 -25.5866800000 - H -15.6030750000 -52.5033320000 0.2786780000 - H -14.5477130000 -52.0301840000 -0.6981710000 - H -9.1846410000 -30.2397130000 -19.9123370000 - H -7.7499260000 -30.7170670000 -19.8373450000 - H -13.3228160000 -48.5612300000 -23.6595720000 - H -11.9146270000 -49.1089150000 -23.7541260000 - H -10.8598390000 -47.5582480000 -1.7656570000 - H -10.9260270000 -48.9780190000 -1.2443470000 - H -6.7074020000 -28.7548260000 -17.7493450000 - H -7.9576640000 -29.0861520000 -16.9626040000 - H -58.0419200000 -57.1014180000 -17.9909870000 - H -57.3096620000 -58.1862440000 -17.2301670000 - H -16.8742420000 -54.1477890000 -14.4071520000 - H -15.9975410000 -53.2956340000 -15.2999690000 - H -0.0955660000 -57.3452960000 -17.0560270000 - H -0.6772960000 -56.0489150000 -17.5784070000 - H -16.7666730000 -56.6090160000 -29.0746660000 - H -17.6106650000 -56.7326960000 -27.8239550000 - H -8.9778010000 -47.6188990000 -22.2413120000 - H -9.2100200000 -48.3925800000 -23.5216980000 - H -31.8873490000 -41.2150550000 -17.0175040000 - H -32.7813880000 -42.3630800000 -17.4353910000 - H -19.2145830000 -42.0401910000 -27.8941520000 - H -19.5789820000 -40.6814880000 -28.4536460000 - H -10.1828710000 -50.7248170000 -23.2755810000 - H -10.0088960000 -49.8280500000 -24.4828250000 - H -7.0407590000 -52.4691300000 -20.6492090000 - H -8.1306070000 -52.0275530000 -19.6957230000 - H -4.1514480000 -60.0581720000 -20.5806750000 - H -5.5083390000 -60.7111560000 -20.7367370000 - H -14.4194560000 -50.9911870000 -24.8519510000 - H -14.4513720000 -51.1170120000 -23.3436260000 - H -8.0728790000 -52.9772780000 -30.2000690000 - H -7.4380680000 -51.7945280000 -29.5000590000 - H -17.0935870000 -34.7881540000 -27.4899510000 - H -15.8790850000 -33.9961320000 -27.9253630000 - H -4.5958640000 -43.0700190000 -14.5527480000 - H -6.0949230000 -43.1496620000 -14.3568480000 - H -5.8226500000 -49.0587400000 -18.5431250000 - H -6.1078060000 -48.1828860000 -17.3416830000 - H -0.0573070000 -49.4599320000 -17.6336110000 - H -1.4272580000 -50.0857740000 -17.7867480000 - H -12.8561000000 -29.6819030000 -31.2721240000 - H -14.3134270000 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-14.7669990000 - H -14.5081190000 -55.0060490000 -26.9835490000 - H -15.1530610000 -56.3001180000 -27.4322480000 - H -7.1162500000 -54.6464540000 -13.3497230000 - H -7.4685890000 -56.0808550000 -13.0176870000 - H -0.6714180000 -62.2915030000 -15.2943820000 - H -0.9363420000 -62.3575300000 -13.8053050000 - H -23.3058720000 -56.9042040000 -33.3208070000 - H -23.9851670000 -55.9325180000 -32.3793820000 - H -6.5291890000 -41.1924630000 -30.8016750000 - H -6.0091840000 -39.8462110000 -30.3444050000 - H -10.8437930000 -51.0327710000 -16.4344460000 - H -10.0249540000 -51.3990220000 -17.6539770000 - H -17.9674960000 -61.8064290000 -8.9210170000 - H -18.8845400000 -60.8282700000 -8.2180720000 - H -3.6156840000 -55.8157900000 -59.5004220000 - H -4.5563310000 -56.3658290000 -60.5513910000 - H -14.3728140000 -48.0618390000 -10.4942340000 - H -15.0744220000 -48.3119240000 -9.1762440000 - H -9.3143180000 -52.7460930000 -13.3820860000 - H -10.1573830000 -51.7427860000 -12.6241210000 - H -3.1337170000 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-8.4951970000 - H -61.1852120000 -48.3692950000 -59.5251780000 - H -60.2362780000 -47.4123350000 -60.2148500000 - H -26.9426530000 -50.3624030000 0.1877010000 - H -27.8512520000 -49.1991200000 0.5240280000 - H -5.1672430000 -53.6674220000 -0.3047430000 - H -6.6354280000 -53.4117300000 -0.5711070000 - H -9.9475600000 -58.9086030000 -15.3276920000 - H -10.1917420000 -58.0544870000 -16.5535610000 - H -0.5158110000 -31.1514760000 -15.7709620000 - H -1.9927110000 -31.3331350000 -16.0496420000 - H -6.9172850000 -52.5339230000 -25.6556700000 - H -6.4982120000 -51.6622920000 -24.4909670000 - H -15.4709290000 -0.2778920000 -62.8499050000 - H -16.4043460000 0.3622230000 -61.8444800000 - H -6.9719240000 -62.7206700000 -20.6323170000 - H -6.4068640000 -62.3694440000 -21.9921850000 - H -8.4261440000 -50.3137400000 -10.8160270000 - H -8.3195060000 -49.6564290000 -9.4564440000 - H -17.2819670000 -52.8833990000 -11.2276440000 - H -16.6344700000 -54.0394370000 -10.4953740000 - H -5.6251920000 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-19.2695010000 - H -11.2537280000 -32.7576630000 -19.2087450000 - H -5.5039450000 -47.3959070000 -30.5340360000 - H -4.6752540000 -46.1728960000 -30.8648080000 - H -12.1644750000 -48.3407400000 -20.2364780000 - H -13.6424570000 -48.5288560000 -20.5049500000 - H -10.3962720000 -33.2282070000 -22.8652660000 - H -11.3007240000 -33.3931930000 -21.6625010000 - H -18.6627440000 -47.3195370000 -23.5489110000 - H -19.3496890000 -47.7067220000 -22.2565910000 - H -61.0682890000 -62.9766520000 -15.0876360000 - H -61.1304240000 -61.9943580000 -16.2379110000 - H -59.6889660000 -43.0574190000 -15.1623060000 - H -60.3556500000 -41.7061240000 -15.0159200000 - H -8.2755290000 -39.8923050000 -25.0202570000 - H -9.4402130000 -39.3833140000 -25.8426530000 - H -9.6705580000 -50.4315440000 -5.1963960000 - H -9.7679850000 -51.2368610000 -6.4746250000 - H -19.7417240000 -32.3332770000 -28.9136290000 - H -20.3810280000 -33.4277530000 -29.7414610000 - H -3.8496820000 -38.7811550000 -29.6071240000 - H 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-41.8474250000 -6.8102730000 - H -1.0395740000 -51.4101480000 -2.4946040000 - H -0.2275170000 -52.4198290000 -1.7116580000 - H -5.8305110000 -35.5408250000 -12.8024700000 - H -4.6905490000 -36.4307860000 -12.3548620000 - H -2.2260970000 -30.3113350000 -10.2905470000 - H -2.9317320000 -30.4050940000 -8.9544400000 - H -5.4857350000 -38.6603120000 -7.3756120000 - H -4.2178450000 -37.8335930000 -7.4053700000 - H -4.2675790000 -57.6547210000 -9.3187390000 - H -4.2279920000 -59.0812380000 -9.8240880000 - H -26.9913300000 -39.8001150000 -7.9835070000 - H -28.2448590000 -39.6655860000 -7.1453770000 - H -15.7009450000 -40.6518270000 -10.1548050000 - H -15.9685440000 -41.6592070000 -11.2527440000 - H -1.8450160000 -38.5018900000 -1.3041590000 - H -2.8524560000 -37.7264030000 -2.1260940000 - H -14.9910670000 -47.4749060000 -4.3563410000 - H -14.3395230000 -48.8404830000 -4.3055000000 - H -35.4213410000 -34.2120790000 -6.8622870000 - H -34.2887960000 -33.7591500000 -5.9655750000 - H -3.8781290000 -40.4969160000 -2.7236150000 - H -3.8987770000 -41.9734120000 -2.3898080000 - H -17.6697710000 -39.7019070000 -15.5017690000 - H -18.0288900000 -41.0886740000 -15.0120690000 - H -0.7228900000 -46.1002460000 -14.4800780000 - H -0.8954800000 -44.8541340000 -13.6378710000 - H -17.1128630000 -39.3752220000 -7.6937760000 - H -15.9953480000 -38.6148260000 -8.3755780000 - H -9.8501510000 -45.1452680000 -13.3486500000 - H -9.6779370000 -43.7022660000 -13.7728920000 - H -2.8494990000 -57.3801760000 -12.6515580000 - H -3.3266390000 -57.5551950000 -11.2255140000 - H -4.4592890000 -37.6393540000 -5.0810330000 - H -4.7809700000 -36.9239660000 -3.7861830000 - H -7.1446410000 -37.5484810000 -63.1757600000 - H -6.8620430000 -36.1305800000 -62.7267730000 - H -1.4846060000 -42.2355650000 -13.2313400000 - H -0.0868130000 -42.7245750000 -13.5458870000 - H -32.1966640000 -36.3731560000 -13.9936920000 - H -31.3829790000 -35.1133190000 -14.2001430000 - H -4.7733440000 -49.7566210000 -5.1915120000 - H 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H -1.4417860000 -48.5471840000 -5.1069100000 - H -2.3873350000 -48.4112840000 -6.2813730000 - H -6.0293380000 -40.5020270000 -9.8584760000 - H -6.4114210000 -41.7018460000 -10.6989180000 - H -1.6954700000 0.0036830000 -11.7538270000 - H -0.8804020000 -1.2408890000 -12.0341840000 - H -6.6743380000 -34.9452190000 -6.0917050000 - H -6.3094250000 -36.0980520000 -5.1808200000 - H -20.7176070000 -41.2655160000 -17.0658410000 - H -20.8488020000 -40.8289600000 -18.5094830000 - H -62.6724600000 -29.7697800000 -9.0488110000 - H -61.8319060000 -30.5078880000 -10.0688900000 - H -3.1689260000 -43.8468020000 -17.9442030000 - H -3.3902340000 -45.3043190000 -17.5998750000 - H -12.5662930000 -42.6399100000 -12.9703080000 - H -11.5969470000 -43.4591190000 -12.1449830000 - H -11.2172810000 -47.9962760000 -30.6078010000 - H -11.5220200000 -46.5335390000 -30.3640200000 - H -16.8504000000 -36.3389590000 -23.0655560000 - H -16.4597170000 -35.5622950000 -21.8261790000 - H -13.8394990000 -41.8473460000 -8.7426340000 - H -13.9095550000 -42.3755370000 -10.1596740000 - H -9.4936730000 -29.2019780000 -22.2549860000 - H -10.1267320000 -28.8869170000 -23.5935930000 - H -62.3032410000 -52.3464770000 -9.6991060000 - H -62.3173970000 -50.8360070000 -9.7999760000 - H -5.2595820000 -38.6437800000 -19.1998610000 - H -6.7000840000 -38.5520170000 -19.6564030000 - H -10.5733670000 -31.6528730000 -62.4960600000 - H -9.9266110000 -30.2988460000 -62.2955330000 - H -13.1590770000 -38.6736170000 -5.4240470000 - H -14.5182980000 -38.3488320000 -4.8418710000 - H -5.8686110000 -45.4132740000 -4.2589810000 - H -4.9421350000 -45.7250930000 -3.1029940000 - H -16.4304570000 -39.2874270000 -4.1834050000 - H -16.8775750000 -38.8961900000 -5.5758540000 - H -4.9546170000 -43.1939620000 -8.8543200000 - H -5.7686260000 -43.4168690000 -7.5974990000 - H -19.2390760000 -43.3616050000 -20.3520000000 - H -18.3818420000 -44.3389670000 -21.1277640000 - H -14.3866160000 -36.2301120000 -8.2488240000 - H -14.7749350000 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-17.8907080000 -1.9064200000 - H -14.5287210000 -10.1851670000 -33.6921080000 - H -15.0906420000 -11.1680590000 -32.6870890000 - H -26.7320430000 -29.1784740000 -49.0518330000 - H -25.7684460000 -30.3459930000 -49.0684680000 - H -28.4084000000 -60.1747630000 -57.2850370000 - H -28.6524770000 -61.2465500000 -56.2440780000 - H -29.4675200000 -1.8063060000 -30.6305820000 - H -30.5464610000 -2.5905960000 -29.9145710000 - H -3.7115280000 -22.4027740000 -56.2501520000 - H -2.6030510000 -23.2792790000 -56.7932100000 - H -31.3830150000 -24.2839870000 -53.8238560000 - H -30.8293500000 -23.1189620000 -53.0313490000 - H -21.6776410000 -36.4059610000 -51.4822280000 - H -22.8852320000 -35.9467750000 -52.2713840000 - H -18.5048650000 -28.7667990000 -62.3788710000 - H -18.9449020000 -27.6998390000 -61.3991470000 - H -20.6296910000 -19.6369280000 -46.3370110000 - H -20.9722440000 -19.2166240000 -47.7504810000 - H -30.9533010000 -5.8572320000 -45.6999480000 - H -29.4806960000 -5.7793640000 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-55.7923240000 - H -23.9095080000 -4.2640050000 -56.8311580000 - H -15.9027000000 -20.7741900000 -62.0297890000 - H -17.2722940000 -20.2932310000 -61.5999190000 - H -29.0772240000 -20.2806240000 -2.4798830000 - H -29.0985620000 -19.0589520000 -1.5860400000 - H -25.4807250000 -20.5148640000 -49.3053520000 - H -24.6930050000 -20.0108730000 -50.4958920000 - H -17.3800280000 -22.7000910000 -59.0658810000 - H -18.3907070000 -21.9361430000 -59.8946190000 - H -26.9307350000 -19.9755220000 -44.7457310000 - H -28.3858610000 -20.3529190000 -44.5666330000 - H -17.0124410000 -59.0302550000 -57.0767120000 - H -18.0154520000 -59.2086010000 -55.9568650000 - H -31.7081210000 -30.9347120000 -35.0113420000 - H -31.7335530000 -29.5662490000 -34.3643820000 - H -17.1322870000 -5.3559160000 -59.0068150000 - H -15.8401340000 -5.6589590000 -58.2785280000 - H -25.7959750000 -10.8656550000 -53.1963740000 - H -25.1891580000 -12.1381340000 -53.7481570000 - H -23.8320630000 -33.2725600000 -52.0138710000 - H 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-42.5339120000 - H -21.3867090000 -24.3601820000 -42.8046350000 - H -28.2315740000 -26.8512320000 -39.1684830000 - H -26.8035190000 -27.3301460000 -39.3207810000 - H -31.7689540000 -7.5753720000 -41.4743780000 - H -32.4398990000 -7.9536740000 -42.7776870000 - H -16.9461860000 -33.2873960000 -43.2327840000 - H -15.8091620000 -32.7183120000 -44.0545000000 - H -15.0237590000 -3.4371190000 -38.0861320000 - H -15.2192870000 -4.0494980000 -36.7154910000 - H -22.7432320000 -23.6556080000 -35.7960370000 - H -23.1168700000 -25.0686410000 -35.4015410000 - H -27.8924040000 -7.7070620000 -35.0623140000 - H -27.6787150000 -9.1600430000 -35.4298410000 - H -21.7309710000 -21.3964100000 -47.0261950000 - H -21.1922130000 -22.8061110000 -46.9062860000 - H -62.5375810000 -14.2027470000 -46.7411670000 - H -62.2847550000 -12.7153150000 -46.6165890000 - H -21.7249270000 -24.1271580000 -31.6253180000 - H -22.9584710000 -24.5872490000 -30.8779360000 - H -14.9945560000 -17.7794270000 -47.6267830000 - H 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- H -22.9554070000 -6.1862790000 -58.1111510000 - H -25.6861810000 -7.4322540000 -60.6873330000 - H -25.4327100000 -6.2404310000 -59.7888870000 - H -20.5592580000 -7.3149030000 -46.7874320000 - H -21.5480830000 -7.3508220000 -47.9332200000 - H -3.3323560000 -61.3708500000 -55.3831070000 - H -3.1367710000 -59.8697960000 -55.4050330000 - H -15.1085320000 -18.2833110000 -61.5837730000 - H -14.8503200000 -19.2687250000 -60.4638700000 - H -23.6939900000 -8.7742930000 -59.0598640000 - H -22.6600080000 -9.8528710000 -58.8160490000 - H -12.3375520000 -11.4194360000 -45.8891470000 - H -13.6830160000 -11.9003600000 -46.3894810000 - H -9.6193500000 -3.6601810000 -48.7859510000 - H -10.6236640000 -3.4877940000 -49.9055640000 - H -29.0536310000 -5.4558520000 -56.3251240000 - H -27.5888780000 -5.4378010000 -55.9429340000 - H -14.6720610000 -27.1562310000 -48.1813740000 - H -16.0104150000 -27.8133560000 -48.4438480000 - H -13.4773630000 -25.9112990000 -52.2558680000 - H -12.9460250000 -24.9115390000 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-55.7503590000 - H -29.8020590000 -16.8925820000 -56.6567900000 - H -19.1995200000 -13.1413090000 -36.6618440000 - H -18.3237830000 -11.9144310000 -36.8023790000 - H -25.4061570000 -13.8230210000 -61.5054220000 - H -24.6189460000 -14.9021250000 -60.7928720000 - H -20.0545310000 -25.7289630000 -55.9723990000 - H -20.6958660000 -25.4327600000 -54.6334270000 - H -28.2319540000 -8.5128350000 -52.6086640000 - H -29.0825610000 -9.5671020000 -53.2845960000 - H -17.5608920000 -15.4876270000 -59.2662970000 - H -17.2770380000 -15.3008700000 -57.7910190000 - H -10.1314150000 -18.7853890000 -54.9097640000 - H -9.8832890000 -18.2787790000 -53.5048880000 - H -24.6959420000 0.0770620000 -29.9434870000 - H -23.4524710000 0.7635540000 -30.4673220000 - H -12.8633900000 -6.6613420000 -30.2593300000 - H -13.7531160000 -5.4503650000 -30.4432270000 - H -10.8886430000 -27.0696030000 -60.7204850000 - H -9.3754290000 -27.0247810000 -60.7121730000 - H -26.0605450000 -8.2297370000 -57.8779560000 - H -24.8764140000 -8.8905050000 -57.2048190000 - H -12.1911810000 -5.5268250000 -57.8518520000 - H -12.1289110000 -6.2680230000 -59.1704280000 - H -27.6566190000 -14.9957840000 -3.2035910000 - H -27.2533380000 -15.4152510000 -4.6011980000 - H -23.9542640000 -20.8006730000 -60.6512610000 - H -23.0391260000 -21.9138270000 -61.1152730000 - H -16.3936770000 -12.9294760000 -47.2944510000 - H -16.5852350000 -11.6232420000 -46.5535370000 - H -20.9190450000 -4.4049770000 -38.1292190000 - H -20.8441620000 -5.1189400000 -36.7963480000 - H -61.1534250000 -61.8289420000 -52.9300050000 - H -60.7797270000 -62.3670430000 -54.2948100000 - H -27.0643900000 -5.6087270000 -58.1509410000 - H -25.7489830000 -4.8731570000 -58.2942480000 - H -20.1789560000 -10.3723060000 -49.0249650000 - H -20.5300290000 -8.9126800000 -48.8296830000 - H -17.4780430000 -14.4245550000 -37.4236980000 - H -16.1844420000 -14.6641060000 -36.6746270000 - H -25.4177940000 -61.3285410000 -59.3073230000 - H -25.2278050000 -61.4627050000 -57.8113960000 - H -34.8506600000 -9.8777580000 -41.2792900000 - H -33.6987640000 -10.8269480000 -41.5324120000 - H -11.7644780000 -19.2797710000 -50.1215300000 - H -12.0635770000 -19.5413420000 -51.5823570000 - H -18.9020960000 -13.6970910000 -53.8069600000 - H -18.2695720000 -14.9945720000 -54.2634170000 - H -14.0079970000 -10.9954030000 -49.0956420000 - H -14.9742450000 -11.9506810000 -48.4280330000 - H -27.3356630000 -4.2263950000 -29.1921380000 - H -28.6700710000 -3.5137020000 -29.1345110000 - H -23.3848470000 -6.2749690000 -48.2491640000 - H -22.6621150000 -6.8267260000 -49.4595840000 - H -11.2675620000 -10.7972930000 -57.2793580000 - H -12.0946260000 -11.8817870000 -57.9364220000 - H -31.7703510000 -10.7505170000 -52.2373470000 - H -32.6718110000 -10.8303510000 -51.0237190000 - H -28.3520320000 -19.3278690000 -49.9028030000 - H -27.8496690000 -19.5139710000 -51.3187450000 - H -22.2204380000 -13.1163140000 -55.2043900000 - H -23.2931190000 -12.3761430000 -54.4340670000 - H 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-43.3529760000 - H -30.6785150000 -14.6083970000 -44.6374490000 - H -23.4326340000 -5.5293140000 -34.2726670000 - H -24.1085810000 -4.3028590000 -33.6975140000 - H -22.8169400000 -13.7070440000 -48.3530890000 - H -21.8465530000 -13.9720820000 -47.2217180000 - H -25.1111180000 -11.8266320000 -59.7098180000 - H -25.0046130000 -10.3190940000 -59.6210490000 - H -24.9614760000 -0.7993460000 -49.2954060000 - H -26.4275220000 -1.0972750000 -49.5274480000 - H -21.0407810000 -10.5408740000 -55.4731380000 - H -21.4226460000 -9.2923060000 -54.7068790000 - H -30.0461680000 -6.3370400000 -52.1512630000 - H -30.4736900000 -6.0705760000 -50.7236370000 - H -15.5519600000 -14.3092850000 -61.3887940000 - H -14.4238910000 -14.5964590000 -60.4208660000 - H -3.1638510000 -2.0902730000 -59.4613650000 - H -3.5954510000 -3.4356850000 -58.9177790000 - H -13.5532140000 -13.8468240000 -0.9476400000 - H -12.9828660000 -13.3696580000 0.3710380000 - H -29.2786850000 -54.8512960000 -57.7609000000 - H -29.0588210000 -55.1339300000 -56.2899570000 - H -23.0524360000 -10.9466990000 -50.3370090000 - H -22.4571470000 -9.6010710000 -49.9808990000 - H -25.6424730000 -13.0889120000 -57.8017560000 - H -26.7289750000 -13.3101670000 -58.8325100000 - H -30.0828390000 -3.8464410000 -55.7256650000 - H -30.9571570000 -4.8354810000 -54.9845420000 - H -12.4119760000 -1.2283610000 -52.7085650000 - H -13.7864940000 -0.6562300000 -52.4342320000 - H -27.1135430000 -9.0645340000 -61.6760570000 - H -28.0480230000 -8.1893780000 -60.8681310000 - H -26.7530560000 -15.0777390000 -46.6145290000 - H -27.6572310000 -13.9638000000 -47.0977480000 - H -17.2178270000 -10.6713890000 -44.9449890000 - H -18.1574230000 -9.4897380000 -44.8320530000 - H -25.3929460000 -7.5905430000 -52.8040530000 - H -24.3558640000 -6.4902000000 -52.7292020000 - H -24.9851830000 -59.9785390000 -62.4119860000 - H -23.6559080000 -59.9214730000 -63.1342510000 - H -19.5521050000 -7.7392410000 -54.4938640000 - H -19.3161560000 -6.5077470000 -53.6455450000 - 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-56.8305150000 - H -14.8883360000 -12.3100170000 -55.3321690000 - H -18.1867010000 -8.2753150000 -52.1258590000 - H -17.2277860000 -7.1846160000 -52.5533550000 - H -28.6368360000 -20.1249110000 -39.7243770000 - H -29.8706020000 -19.2681880000 -39.9134320000 - H -14.2216230000 -10.0589550000 -56.9123190000 - H -14.4624140000 -8.5650670000 -56.9593630000 - H -16.0483310000 -7.8790710000 -38.0314810000 - H -17.4927280000 -7.6016610000 -37.6727960000 - H -18.8101490000 -32.1061710000 -55.9237550000 - H -19.1484080000 -32.8581220000 -54.6540920000 - H -25.7663720000 -13.5984350000 -48.3323050000 - H -25.6210200000 -13.9473330000 -49.7982650000 - H -4.5191360000 -3.0642200000 -55.2109190000 - H -4.8171430000 -3.1717420000 -53.7305390000 - H -30.2686030000 -7.0530230000 -60.1320670000 - H -29.9434940000 -7.7899660000 -58.8502270000 - H -29.7770970000 -17.5528740000 -47.6136500000 - H -30.1427820000 -16.4709250000 -48.6074080000 - H -21.4425160000 -17.1677040000 -54.0479320000 - H 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H -10.1645120000 -25.6191130000 -56.4541630000 - H -9.3984580000 -24.3533140000 -56.1335220000 - H -4.5523510000 -24.5960880000 -1.1482670000 - H -5.1658010000 -24.7635210000 0.2256100000 - H -11.6006770000 -52.5459070000 -61.9473230000 - H -11.6123470000 -52.6460900000 -60.4367860000 - H -9.6317100000 -16.4012520000 -54.7629710000 - H -8.5392150000 -15.5114030000 -55.3166110000 - H -5.9321660000 -12.0611440000 -47.0282350000 - H -5.7741400000 -13.3517560000 -47.8036340000 - H -3.5688720000 -20.2519200000 -47.6784760000 - H -5.0804550000 -20.3105490000 -47.6186710000 - H -0.0941620000 -1.5244000000 -8.8090990000 - H -0.9600780000 -1.8807840000 -7.6195290000 - H -8.5196970000 -1.6009470000 -53.8745160000 - H -8.3855500000 -0.1087170000 -53.6573790000 - H -1.8169940000 -24.4650210000 -49.8735440000 - H -0.4724690000 -25.0492440000 -49.4956120000 - H -8.0913080000 -24.7740530000 -50.0935300000 - H -8.4147740000 -25.3132610000 -48.7163880000 - H -15.0947750000 -5.0551760000 -60.0689370000 - H -15.5292460000 -5.3752140000 -61.4834000000 - H -4.5964890000 -22.5730210000 -62.1203160000 - H -4.7977150000 -21.1042500000 -62.4270990000 - H -15.2610340000 -17.1824270000 -35.1329850000 - H -15.0838480000 -18.1312710000 -33.9667100000 - H -60.1221320000 -27.0311810000 -45.8832710000 - H -61.3318320000 -26.3714580000 -45.2561460000 - H -12.8816250000 -20.7132820000 -34.0330150000 - H -13.4834130000 -21.8909780000 -33.2962800000 - H -1.3244450000 -28.7332290000 -53.2232710000 - H -2.3422340000 -27.7321610000 -52.7194210000 - H -2.0400970000 -25.4279630000 -54.8262860000 - H -2.2116100000 -26.0254790000 -56.2066670000 - H -22.2447480000 -31.1164340000 -58.4973330000 - H -21.5207180000 -31.8270020000 -57.3736030000 - H -60.2049260000 -23.1859520000 -60.9994740000 - H -60.7637190000 -22.0765270000 -61.8648190000 - H -10.0500550000 -18.5373800000 -1.1611630000 - H -10.5227430000 -18.8462870000 0.2434860000 - H -11.3651440000 -30.6989000000 -55.2239660000 - H -11.0210230000 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- H -31.3564500000 -11.2065100000 -56.7044140000 - H -32.7339340000 -11.6331800000 -56.2435610000 - H -9.4217340000 -17.9944350000 -48.5574850000 - H -10.0475360000 -19.1846330000 -47.8620010000 - H -20.0383630000 -22.0091760000 -54.8669370000 - H -19.1706020000 -22.3019680000 -53.6614660000 - H -15.3902700000 -21.5130570000 -58.8256660000 - H -15.4710950000 -23.0045490000 -58.5790640000 - H -9.7395820000 -22.8222700000 -52.5614340000 - H -10.7885960000 -23.7462250000 -53.1426160000 - H -11.8193210000 -23.6146150000 -58.9862190000 - H -11.0034860000 -23.5480080000 -57.7126920000 - H -31.1349290000 -18.3268580000 -49.6543730000 - H -30.3166020000 -18.9550850000 -50.7623300000 - H -16.1281340000 -27.0559460000 -1.4249420000 - H -16.7170270000 -27.1809070000 -0.0358830000 - H -14.6134520000 -22.9301350000 -61.9211040000 - H -13.8392130000 -22.0625250000 -62.8904870000 - H -7.3162100000 -18.1548810000 -57.5295740000 - H -7.0906880000 -19.2795420000 -56.5415590000 - H -6.8972550000 -18.9932710000 -54.2637180000 - H -6.2971380000 -20.3797750000 -54.3604830000 - H -8.6966940000 -3.5458590000 -51.7649180000 - H -9.0703930000 -4.8723940000 -52.3914560000 - H -61.6657280000 -17.3448110000 -57.1245300000 - H -63.1468390000 -17.6453500000 -57.0357520000 - H -13.0256890000 -27.6217790000 -0.0152800000 - H -14.1895060000 -28.4609840000 -0.4981470000 - H 0.0700870000 -18.3436220000 -48.5631730000 - H -1.3169950000 -18.4748390000 -47.9709890000 - H -29.3952530000 -24.5223530000 -58.0744400000 - H -29.7433240000 -23.2006770000 -58.7255260000 - H -34.4392030000 -25.3741870000 -55.6191080000 - H -35.8854500000 -25.1420840000 -56.0017190000 - H -11.5735030000 -29.4373230000 -59.7532500000 - H -12.5796180000 -28.9838330000 -60.7895780000 - H -10.4006870000 -28.5424080000 -53.9802640000 - H -10.9249990000 -29.6084740000 -53.0419170000 - H -61.9005220000 -24.8966820000 -43.3015470000 - H -62.3692090000 -24.1769770000 -44.5482440000 - H -21.0076310000 -19.2780260000 -52.7405650000 - H -20.0374930000 -20.0816620000 -53.5801460000 - H -8.6832210000 -9.3865020000 -1.5637220000 - H -7.3701870000 -9.3463420000 -2.3162000000 - H -6.9437310000 -28.1282620000 -53.3644610000 - H -5.4786060000 -28.3164470000 -53.6959580000 - H -19.0421910000 -31.4825610000 -31.5133160000 - H -18.7772200000 -30.5030120000 -30.3898520000 - H -7.9027810000 -16.7651790000 -38.8898810000 - H -8.1430850000 -17.9970450000 -39.7364360000 - H -9.9241730000 -15.4573510000 -42.7837820000 - H -10.6884560000 -15.2276300000 -41.4973160000 - H -62.3009280000 -30.6029600000 -54.5486190000 - H -61.0497610000 -31.1769460000 -53.9185240000 - H -1.3982720000 -23.5088290000 -39.5228920000 - H -0.9184700000 -24.8976600000 -39.1584300000 - H -6.5187380000 -18.2401490000 -35.1016320000 - H -5.6629920000 -18.6500890000 -36.2812680000 - H -4.3288900000 -3.5622020000 -40.7043640000 - H -4.9166580000 -4.5101790000 -39.6807600000 - H -1.1497310000 -15.4440550000 -35.3746930000 - H -1.6964190000 -16.8279130000 -35.6539190000 - H -62.0820420000 -11.9475900000 -39.5404550000 - H -62.4960170000 -13.1357670000 -38.6985780000 - H -8.4868380000 -32.0550850000 -37.9304230000 - H -9.5598440000 -30.9903680000 -38.0136750000 - H -7.3384600000 -18.6122790000 -1.5483930000 - H -7.2540700000 -19.4906140000 -2.7785570000 - H -4.8671760000 -13.3778100000 -45.6613970000 - H -5.4709700000 -13.6528560000 -44.3006340000 - H -2.9021530000 -20.7648310000 -51.4635950000 - H -3.5086650000 -21.8219940000 -50.5655720000 - H -8.8658860000 -26.4532740000 -46.1736000000 - H -7.5494390000 -27.0833910000 -46.5758620000 - H -12.4657220000 -20.7361800000 -42.7081770000 - H -12.3453830000 -20.0878520000 -44.0709260000 - H -3.3223860000 -38.8997670000 -32.0071140000 - H -2.1779880000 -38.1401370000 -32.6436750000 - H -61.4649060000 -18.6033400000 -37.1483070000 - H -62.1042160000 -19.7248360000 -37.9391440000 - H -3.7503490000 -28.1432460000 -32.5466640000 - H -3.2718160000 -29.1813110000 -33.5392980000 - H -5.6757570000 -35.2512360000 -39.7765830000 - H -6.6695250000 -35.4432960000 -38.6507800000 - H -61.3819920000 -8.0447940000 -43.8499200000 - H -61.9844680000 -7.1154290000 -44.8820050000 - H -6.7964700000 -23.7043200000 -34.3391110000 - H -7.4545930000 -22.4443710000 -34.8599730000 - H -5.9065840000 -15.0261160000 -42.3920060000 - H -4.9796210000 -15.9202920000 -43.1876720000 - H -2.9244640000 -26.8688540000 -38.9047630000 - H -4.2929780000 -26.7253570000 -39.5360100000 - H -13.9609700000 -61.8203270000 -34.4674730000 - H -12.6542770000 -61.7161160000 -33.7101170000 - H -5.1802130000 -20.7925850000 -27.7624310000 - H -6.5788420000 -21.0054920000 -27.2235410000 - H -13.8925970000 -22.2279570000 -41.3828340000 - H -13.1739810000 -23.0419350000 -42.4377870000 - H -22.9946690000 -19.2241740000 -31.6482870000 - H -21.7829430000 -20.0945540000 -31.3912790000 - H -6.7939480000 -26.0905860000 -35.3530040000 - H -6.4757050000 -24.9867800000 -36.3390210000 - H -8.8627170000 -32.6843950000 -54.3471090000 - H -9.8221170000 -33.6851590000 -53.7389000000 - H -12.5904220000 -31.3317950000 -40.8145240000 - H -11.4151580000 -32.2129070000 -41.1809850000 - H -8.0157600000 -20.6679730000 -44.3506750000 - H -7.8790140000 -20.2929990000 -42.8903360000 - H -6.4411490000 -31.0905890000 -47.6117290000 - H -5.6142040000 -32.2733720000 -47.1544770000 - H -1.8597920000 -20.5259370000 -46.3217490000 - H -2.1585850000 -19.3358470000 -45.4350110000 - H -61.6796040000 -20.9648920000 -25.4613780000 - H -61.0720550000 -22.2540020000 -25.9722360000 - H -14.1011160000 -16.3345920000 -45.8421450000 - H -12.6675110000 -15.8812610000 -45.6656110000 - H -12.7343480000 -2.7479360000 -30.3104670000 - H -12.2474440000 -3.4072420000 -31.5833130000 - H -6.7669950000 -16.4615590000 -45.8575060000 - H -6.4874970000 -17.5901170000 -44.8879010000 - H -7.2768260000 -32.9437760000 -35.8529600000 - H -6.5264240000 -32.2604220000 -36.9762670000 - H -5.2504960000 -25.1209150000 -49.6179450000 - H -5.4896560000 -26.2489870000 -48.6370510000 - H -1.0087240000 -26.5717390000 -63.3035200000 - H -1.9403880000 -26.4800040000 -62.1137800000 - H -6.1468450000 -16.2027050000 -48.0325470000 - H -5.3975490000 -17.5093730000 -47.8806660000 - H -13.3513130000 -32.0288790000 -44.3912120000 - H -13.3759460000 -33.4705080000 -44.8527250000 - H -8.3206340000 -31.7101560000 -40.6581470000 - H -7.4050890000 -32.8033900000 -40.1497050000 - H -61.3997220000 -16.6510910000 -43.3964960000 - H -61.6515070000 -17.3221220000 -44.7299940000 - H -4.1595750000 -23.9061610000 -40.3275330000 - H -4.4436890000 -25.2829870000 -40.8892490000 - H -5.9455890000 -18.0242510000 -40.1510490000 - H -4.4960980000 -18.0809080000 -40.5842440000 - H -17.6857230000 -30.2965360000 -47.3140270000 - H -17.5604170000 -29.5879220000 -45.9820890000 - H -7.3249800000 -28.2364130000 -41.8539650000 - H -7.0059170000 -29.6251530000 -42.3653300000 - H -7.8993690000 -21.7174290000 -39.5868070000 - H -7.6655800000 -21.3441610000 -38.1383910000 - H -60.9881350000 -24.2462700000 -40.9556520000 - H -62.2344160000 -23.8048180000 -40.2182250000 - H -25.1424390000 -14.9571710000 -41.2482590000 - H -26.0254950000 -14.5401670000 -40.0914470000 - H -7.4752520000 -29.7510190000 -2.5414590000 - H -7.8259680000 -28.3225280000 -2.1832580000 - H -63.0000320000 -28.6802300000 -41.7796600000 - H -61.5346630000 -28.3001910000 -41.7670930000 - H -6.5753250000 -12.4454570000 -35.9754670000 - H -7.3178030000 -13.5254410000 -35.2176690000 - H -27.3113380000 -31.9037050000 -45.2696520000 - H -28.1660430000 -30.7855650000 -45.8274490000 - H -13.5285490000 -28.7714580000 -47.3251400000 - H -13.6937260000 -27.9081980000 -46.0925030000 - H -12.6227730000 -34.4807120000 -59.6147810000 - H -11.8635760000 -33.9594810000 -60.8163770000 - H -6.0982200000 -28.5835200000 -49.2846920000 - H -7.5924030000 -28.3668600000 -49.3959170000 - H -23.7277690000 -30.2254650000 -42.5285360000 - H -22.9722440000 -31.5086990000 -42.8012780000 - H -7.3304920000 -22.6168730000 -47.9198190000 - H -7.3570920000 -21.6561400000 -46.7501270000 - H -7.4437170000 -23.7389530000 -44.2641840000 - H -6.7647940000 -23.4890680000 -45.5940390000 - H -3.5011710000 -25.9169910000 -45.4406220000 - H -2.1362870000 -25.6037980000 -46.0158600000 - H -9.3153220000 -9.3651750000 -41.9840200000 - H -8.2815650000 -8.4463870000 -41.3683320000 - H -14.0883210000 -6.5816880000 -36.6971770000 - H -13.4722350000 -5.2427890000 -37.0431300000 - H -12.8865820000 -31.3648060000 -35.8596950000 - H -11.9508970000 -30.8611940000 -34.7813790000 - H -21.9213130000 -29.2647030000 -0.0350370000 - H -23.0537810000 -28.5329000000 -0.7234230000 - H -4.5568700000 -24.4726110000 -37.2677020000 - H -5.3370740000 -24.8722010000 -38.5020050000 - H -10.2394440000 -32.6987900000 -46.0270170000 - H -8.9426070000 -31.9843610000 -45.7112630000 - H -2.7045040000 -22.2341600000 -40.5665040000 - H -2.5020750000 -23.2415060000 -41.6783360000 - H -7.9422950000 -21.0521800000 -55.6916410000 - H -8.8242130000 -22.0973500000 -56.3410530000 - H -16.1929300000 -31.0747940000 -50.3180910000 - H -15.6272510000 -31.4348750000 -51.6753840000 - H -6.3369600000 -28.5199390000 -47.3495720000 - H -6.9201680000 -29.4743840000 -46.3293780000 - H -33.2113500000 -16.3136380000 -40.2963060000 - H -31.8274560000 -16.1326670000 -39.7098070000 - H -4.4590770000 -58.5510880000 -32.3944660000 - H -3.9560860000 -59.8919730000 -31.9036290000 - H -8.6432970000 -30.0235250000 -54.3866620000 - H -7.1862270000 -29.9490400000 -54.7907580000 - H -1.3922560000 -15.6781550000 -38.1778680000 - H -2.1715610000 -15.1433020000 -39.3604550000 - H -11.0978780000 -25.8691330000 -39.8668690000 - H -10.7419810000 -24.4907320000 -40.3818860000 - H -59.0185440000 -12.8469980000 -30.8896630000 - H -59.7241670000 -11.7446830000 -30.1288130000 - H -23.9063680000 -21.5457490000 -32.3566220000 - H -23.6404890000 -22.8605890000 -33.0583330000 - H -10.4011660000 -28.0909740000 -45.2120140000 - H -10.6904140000 -27.3282500000 -43.9366770000 - H 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-41.6718020000 - H -6.4518960000 -23.2675640000 -40.4743420000 - H -14.3396390000 -23.7980000000 -48.3757050000 - H -14.3140880000 -25.1595190000 -47.7142620000 - H -0.7377090000 -59.4299490000 -48.4378630000 - H -2.1402750000 -59.7470250000 -48.9113230000 - H -9.0747970000 -18.2757250000 -36.8178550000 - H -10.0096470000 -17.3196450000 -37.5276870000 - H -6.3130080000 -31.0513550000 -38.9806630000 - H -6.0156070000 -32.4756040000 -39.3989460000 - H -9.0872800000 -29.4474690000 -50.8504980000 - H -9.8851510000 -28.5799640000 -49.9003760000 - H -13.4486990000 -27.6791510000 -43.7750130000 - H -13.3860750000 -29.1298380000 -44.2033590000 - H -16.2297870000 -20.0191250000 -33.4349720000 - H -14.7264380000 -19.8566480000 -33.3612280000 - H -17.4022860000 -19.0182850000 -39.5847750000 - H -18.3352850000 -18.0783700000 -40.3182390000 - H -4.5667580000 -19.6111950000 -44.7355200000 - H -5.9985070000 -19.7373540000 -44.2600480000 - H -17.5157870000 -29.1977900000 -53.0468960000 - H -16.5851520000 -29.2738340000 -51.8552450000 - H -13.0283170000 -21.2079360000 -46.1798660000 - H -11.6475630000 -21.4565640000 -45.6110100000 - H -9.6836610000 -18.9970300000 -41.6404600000 - H -10.5482560000 -19.3568960000 -42.8299420000 - H -10.5388940000 -18.8649850000 -39.3633120000 - H -9.3286300000 -19.7494330000 -39.5752260000 - H -3.3634990000 -20.8221420000 -39.2463930000 - H -3.6273290000 -20.0785630000 -40.5384370000 - H -5.6370290000 -12.8427770000 -37.8435690000 - H -4.1412770000 -12.7289440000 -38.0476860000 - H -7.9273450000 -15.2383370000 -36.7021640000 - H -8.9319070000 -15.3075280000 -35.5716930000 - H -13.8270220000 -14.1253300000 -37.9078890000 - H -14.3810870000 -14.8570880000 -36.7039620000 - H -15.0667950000 -24.6814710000 -37.2899070000 - H -13.7723060000 -24.7657310000 -36.5094630000 - H -16.3900300000 -5.5974400000 -35.6471410000 - H -16.7509350000 -5.5810910000 -37.1173030000 - H -13.5883570000 -20.7438350000 -36.3935530000 - H -12.1296150000 -21.1321440000 -36.2787290000 - H -34.2049150000 -2.4126180000 -32.7876340000 - H -32.9492780000 -2.5014590000 -33.6286920000 - H -13.1277930000 -16.9873950000 -43.5969730000 - H -12.5004880000 -18.0832640000 -42.7618360000 - H -17.5431720000 -21.4825920000 -41.3860540000 - H -18.3843250000 -22.7230290000 -41.1723430000 - H -6.1600710000 -21.4616460000 -36.7859950000 - H -6.1764190000 -22.9745440000 -36.8386030000 - H -4.2501210000 -14.4414720000 -39.4116810000 - H -4.0105560000 -14.9403980000 -40.8207860000 - H -13.8213860000 -23.3498320000 -38.7629030000 - H -12.5694190000 -22.4988000000 -38.7481800000 - H -61.5347610000 -27.6231630000 -37.5105510000 - H -62.8469570000 -27.5087660000 -36.7642590000 - H -3.0813310000 -22.9121720000 -43.8420450000 - H -2.4266770000 -24.2761780000 -43.7890190000 - H -8.6408080000 -17.4956880000 -33.0268010000 - H -10.0959440000 -17.5526990000 -33.4405940000 - H -7.4987670000 -25.9041640000 -42.4915570000 - H -7.4343010000 -26.6840420000 -43.7875230000 - H 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-54.6747630000 - H -13.9855890000 -4.6799030000 -55.0716480000 - H -6.7521520000 -4.0657490000 -60.2925310000 - H -6.2712860000 -3.0869240000 -59.2425000000 - H -61.7381140000 -3.0318720000 -46.8857180000 - H -62.7219120000 -3.9870050000 -47.5274010000 - H -7.0225060000 -20.9978240000 -50.1217880000 - H -8.3812910000 -20.4458940000 -49.7463260000 - H -3.1765590000 -1.5048400000 -57.0188130000 - H -2.5775470000 -1.0565930000 -55.7027000000 - H -3.4701870000 -31.2231310000 -52.0839100000 - H -3.7052630000 -32.5262250000 -51.3500300000 - H -1.8969280000 -12.0975270000 -37.9549710000 - H -2.7076700000 -10.8328670000 -38.1426630000 - H -3.7683870000 -7.2390310000 -48.6034280000 - H -2.7789680000 -6.8714320000 -49.6887010000 - H -2.2092980000 -4.3316390000 -61.5751260000 - H -2.1623750000 -5.7324550000 -62.1473220000 - H -27.0838290000 -4.1336610000 -60.3158090000 - H -27.4949920000 -4.6217870000 -61.6886060000 - H -9.8880760000 -4.3190890000 -46.4255380000 - H -9.7444990000 -5.6959160000 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-26.8147100000 - H -19.2667460000 -8.6843780000 -21.4774760000 - H -17.9660040000 -8.8413950000 -20.7189830000 - H -11.1544900000 -13.5550210000 -31.6207030000 - H -11.4428580000 -15.0274980000 -31.4193280000 - H -29.3373970000 -14.2259820000 -15.7722740000 - H -28.6457000000 -15.5616250000 -15.9440480000 - H -17.3475180000 -3.2705840000 -29.5219940000 - H -16.3380490000 -2.8289350000 -28.4838160000 - H -29.5541280000 -16.5997980000 -6.8190030000 - H -28.6158760000 -16.4015730000 -7.9904480000 - H -24.0977790000 -15.6728380000 -25.0416300000 - H -23.6650210000 -15.3474200000 -26.4553910000 - H -19.8065650000 -13.3940100000 -60.7695970000 - H -18.7825450000 -12.2860760000 -60.6440540000 - H -17.3457380000 -14.1899850000 -21.8231100000 - H -18.4178960000 -13.9123940000 -22.8552500000 - H -22.0490310000 -22.9208970000 -23.3942200000 - H -20.8227920000 -22.6705260000 -22.5424290000 - H -33.3798620000 -13.1369450000 -15.8037870000 - H -33.3409060000 -13.5668520000 -14.3527330000 - H 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-10.5254000000 -5.9654220000 - H -23.7297850000 -10.0842720000 -5.7545210000 - H -0.2816560000 -9.9771750000 -19.3132310000 - H 0.1588110000 -9.0720120000 -20.4439670000 - H -18.6661800000 -5.7833720000 -31.4443460000 - H -19.7033840000 -5.8849270000 -32.5424300000 - H -18.8801220000 -3.7961930000 -23.2321380000 - H -19.1492450000 -4.8048010000 -22.1356990000 - H -19.4432370000 -14.9257490000 -7.0652360000 - H -18.6442700000 -14.4651380000 -5.8646600000 - H -29.8516460000 -1.6246080000 -23.4485060000 - H -28.4521730000 -1.2008970000 -23.8407280000 - H -31.6050890000 -18.2917360000 -13.6926480000 - H -31.0341330000 -18.5233600000 -12.3098050000 - H -14.3925400000 -22.5085630000 -17.6638690000 - H -14.7179040000 -22.3275700000 -16.1964650000 - H -19.2674170000 -8.1196210000 -24.9841260000 - H -19.0867060000 -9.5918540000 -24.6811950000 - H -19.6327000000 -12.0440410000 -20.4312980000 - H -18.7918210000 -10.7925270000 -20.5674190000 - H -26.1963000000 -10.8775510000 -61.3873320000 - H 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-31.1178100000 - H -25.3533920000 -31.2251070000 -25.3054210000 - H -25.4697150000 -32.6253570000 -24.7418040000 - H -25.2951680000 -4.5938680000 -15.9454500000 - H -25.7948980000 -4.1186360000 -14.5977410000 - H -34.6104000000 -17.8732530000 -19.1674550000 - H -33.8474610000 -16.6217450000 -19.5463310000 - H -10.8605860000 -14.9277690000 -35.3442250000 - H -11.3873520000 -16.3428510000 -35.2348850000 - H -14.8473200000 -5.4875860000 -18.6548290000 - H -15.5275470000 -4.1724780000 -18.9705490000 - H -33.5082360000 -13.1972840000 -22.5914420000 - H -33.9245790000 -12.7668900000 -21.2010050000 - H -31.7908370000 -15.3182260000 -5.6681710000 - H -30.3748140000 -14.8724870000 -5.9649720000 - H -30.9283580000 -14.5895880000 -17.9334000000 - H -30.7651200000 -13.1058490000 -17.6808750000 - H -31.3147020000 -9.8822920000 -26.7314530000 - H -29.9023720000 -10.3462060000 -26.4450930000 - H -21.2287170000 -2.3143980000 -15.7334920000 - H -21.2047970000 -2.2707750000 -14.2204090000 - H 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-21.1303240000 - H -21.9530400000 -4.6452040000 -20.4217820000 - H -20.1357770000 -6.8149060000 -22.9582020000 - H -20.6031690000 -8.2367850000 -23.1855770000 - H -23.4807640000 -10.6088700000 -9.2489990000 - H -24.7583260000 -9.8017210000 -9.3397740000 - H -24.6768350000 -10.2347320000 -19.1793800000 - H -24.8812380000 -11.5212000000 -18.4079420000 - H -23.3413620000 -6.2439850000 -19.4913270000 - H -22.1436310000 -6.8435710000 -18.7857530000 - H -18.2333630000 -1.4349760000 -23.1658540000 - H -18.2032220000 -1.6290850000 -21.6647520000 - H -12.0917960000 -3.8338560000 -22.9050800000 - H -11.4664000000 -2.5975630000 -23.5152890000 - H -20.3369640000 -9.1710280000 -26.6227930000 - H -20.1750660000 -9.8197510000 -27.9810430000 - H -23.4025730000 -11.0540970000 -25.3482790000 - H -22.0542100000 -10.8430010000 -24.6931070000 - H -26.4644270000 -60.4230970000 -10.9185090000 - H -25.9915980000 -61.1005670000 -9.6499030000 - H -35.0252230000 -10.9527570000 -12.3074090000 - H -36.4488950000 -11.2988440000 -12.6885650000 - H -27.1428940000 -16.8932420000 -9.4241270000 - H -27.1215470000 -17.9435530000 -8.3340420000 - H -21.7224430000 -2.4161490000 -23.5287170000 - H -20.7648530000 -3.5580370000 -23.2622430000 - H -8.0649270000 -13.5936390000 -20.9311900000 - H -8.9534650000 -13.0909330000 -19.8132980000 - H -4.5993730000 -15.7082460000 -26.3085820000 - H -5.7325080000 -16.6725420000 -26.5879280000 - H -30.0029980000 -3.9859910000 -23.8293590000 - H -31.4669070000 -3.9986130000 -23.4437370000 - H -22.7930310000 -13.0841440000 -23.5636130000 - H -23.0169340000 -13.7406090000 -24.9092790000 - H -20.0198090000 -59.4303780000 -19.7014800000 - H -18.8671960000 -58.9957310000 -18.8214450000 - H -23.6075440000 -19.3583910000 -14.6641020000 - H -24.7223100000 -18.3415380000 -14.5408130000 - H -19.5433780000 -6.8030600000 -27.1584500000 - H -18.2750710000 -6.5852280000 -27.9558460000 - H -18.6711330000 -11.9930270000 -58.2748460000 - H -18.1014080000 -10.9392580000 -57.3491690000 - H -18.5813170000 -21.1697400000 -21.7893920000 - H -18.8385790000 -21.1584720000 -23.2812310000 - H -32.3103220000 -10.6910780000 -20.7462090000 - H -31.4039190000 -10.2382440000 -21.8710520000 - H -10.4311820000 -6.9609490000 -24.5810240000 - H -11.5591230000 -5.9822840000 -24.3323110000 - H -20.3998050000 -0.2447940000 -22.8332880000 - H -20.7426590000 -1.4527080000 -21.9875400000 - H -30.5146170000 -16.8878180000 -10.3282310000 - H -29.3726160000 -17.8813770000 -10.3043670000 - H -25.4512120000 -18.2637770000 -19.8944490000 - H -25.8833190000 -18.9987140000 -21.1454670000 - H -5.1374050000 -33.4078590000 -24.7113690000 - H -4.0648050000 -32.4302550000 -25.1423160000 - H -23.0573440000 -3.8640440000 -16.5690570000 - H -23.7392210000 -4.7758970000 -17.5667850000 - H -11.3506840000 -24.6377580000 -19.7689640000 - H -12.0607090000 -23.3030930000 -19.6887840000 - H -57.7208570000 -7.8843480000 -60.0226860000 - H -56.9761830000 -8.4423760000 -61.2168220000 - H -22.2068200000 -8.6020530000 -9.6031180000 - H -22.0323000000 -7.6564130000 -8.4338440000 - H -29.5945470000 -4.3213420000 -7.7528850000 - H -29.1702970000 -4.3537790000 -9.2057630000 - H -23.8380470000 -6.4802530000 -6.7178520000 - H -25.0174480000 -6.1267970000 -5.8369570000 - H -14.2918660000 -26.5215430000 -18.2510860000 - H -15.6079020000 -26.8085540000 -17.5600220000 - H -26.8556130000 -16.1777980000 -11.4944990000 - H -26.4119890000 -14.8782380000 -10.8571320000 - H -19.2648430000 -15.4212780000 -2.4744740000 - H -20.3424370000 -14.3617490000 -2.5643820000 - H -10.9351170000 -58.8475070000 -2.4356990000 - H -12.1672540000 -57.9953670000 -2.6538540000 - H -19.9315760000 -25.5897030000 -15.6730500000 - H -20.3885220000 -26.9980130000 -15.9888920000 - H -15.5742540000 -9.6803520000 -14.9468920000 - H -14.7068160000 -9.1292180000 -16.0585110000 - H -22.1099450000 -12.2020070000 -8.3339300000 - H -22.4112740000 -12.5934440000 -9.7649690000 - H -27.7956290000 -25.5706500000 -5.9498120000 - H -28.4158150000 -26.8686450000 -6.4214840000 - H -19.6737960000 -17.5155550000 -14.3142020000 - H -19.8244330000 -18.6403610000 -15.3162080000 - H -22.8828270000 -16.4308560000 -8.4135760000 - H -22.6522840000 -16.0100650000 -6.9777210000 - H -32.3051070000 -5.5313910000 -5.2440560000 - H -31.0673660000 -4.7493800000 -4.8588930000 - H -16.7776020000 -19.2534370000 -10.4786050000 - H -16.7463690000 -18.6618760000 -9.0854170000 - H -28.8948800000 -2.4389940000 -1.3739040000 - H -29.6357810000 -3.4918170000 -2.1704750000 - H -15.1045820000 -17.3288240000 -11.0478640000 - H -16.2437380000 -16.4526190000 -11.5237660000 - H -28.5073220000 -6.8423900000 -9.4350200000 - H -27.7036420000 -7.4234760000 -10.5788440000 - H -25.4655680000 -31.0608750000 -10.5987780000 - H -25.3841620000 -30.0079230000 -9.5140840000 - H -22.6717540000 -5.7209400000 -9.5898430000 - H -22.4028870000 -4.2423500000 -9.4071510000 - H -25.7698860000 -33.3078080000 -13.9770710000 - H -26.1242430000 -34.3057440000 -15.0589440000 - H 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-15.1053140000 - H -12.5669140000 -34.3369410000 -15.1799490000 - H -21.0778960000 -16.2490220000 -12.6119270000 - H -20.5706930000 -16.5618850000 -11.2202530000 - H -26.5904780000 -58.6831940000 -4.4962970000 - H -26.9390060000 -57.4527460000 -5.3064950000 - H -27.8981130000 -14.8525620000 -6.7874680000 - H -27.9468960000 -13.5710330000 -5.9829820000 - H -15.7393910000 -58.1973730000 -13.6196040000 - H -14.9314150000 -57.1920620000 -12.8268740000 - H -27.8874420000 -7.8586130000 -2.8939850000 - H -29.1531060000 -8.3128200000 -2.1985090000 - H -26.8266900000 -17.3601860000 -13.9804370000 - H -25.9985680000 -17.0185380000 -15.2008420000 - H -21.6560820000 -14.8716540000 -31.3030060000 - H -20.4501330000 -15.5892700000 -31.8709940000 - H -25.3609080000 -36.6778440000 -18.4658780000 - H -26.7458330000 -37.2870710000 -18.4137160000 - H -4.6755600000 -7.7196070000 -10.8190490000 - H -4.2412470000 -8.3200180000 -12.1391910000 - H -21.8170780000 -7.4486090000 -59.3431400000 - H -22.0840370000 -6.2809910000 -60.2690430000 - H -19.2215880000 -10.8627860000 -17.1612470000 - H -19.4396930000 -11.6505240000 -18.4355290000 - H -25.9158310000 -12.7520100000 -9.4865620000 - H -24.8103860000 -12.6857000000 -10.5187880000 - H -25.9680650000 -4.8810830000 -26.3364890000 - H -27.2188010000 -4.1666620000 -26.8024900000 - H -26.7122200000 -12.0491810000 -15.5355910000 - H -26.9888520000 -13.4980300000 -15.8764800000 - H -16.4758400000 -6.4600900000 -16.9172800000 - H -16.1175100000 -7.8840580000 -16.5487570000 - H -13.9301840000 -7.2617330000 -8.1824300000 - H -13.2612600000 -6.1825090000 -9.0068760000 - H -12.6902330000 -17.1522050000 -15.9838220000 - H -13.7791320000 -16.2935340000 -15.3764680000 - H -16.4375990000 -4.0208740000 -7.1381580000 - H -16.4083590000 -4.5026080000 -8.5730700000 - H -21.4758510000 -4.7929900000 -4.9883440000 - H -20.2784120000 -5.7191700000 -4.9733240000 - H -24.5545240000 -5.4455550000 -8.8572090000 - H -25.7658620000 -6.2668710000 -9.2445000000 - H -13.2109600000 -1.6405680000 -4.0852150000 - H -13.1849970000 -0.1449500000 -3.8520880000 - H -14.2533560000 -10.7297990000 -19.4876980000 - H -14.1338260000 -9.5905890000 -20.4775510000 - H -23.5606300000 -18.1949730000 -12.6268780000 - H -22.5987080000 -18.7127770000 -11.5787940000 - H -24.0513250000 -11.1020480000 -2.1439300000 - H -23.6852990000 -9.6358590000 -2.0533140000 - H -20.8134200000 -25.5936830000 -25.1637500000 - H -20.8372300000 -26.3960450000 -23.8801830000 - H -34.4675510000 -61.5405780000 -3.5583860000 - H -34.0078440000 -60.1022370000 -3.6667300000 - H -19.8199170000 -0.7153560000 -18.0605020000 - H -18.6311480000 -1.0069780000 -17.1696150000 - H -32.5051620000 -15.6801040000 -2.2925080000 - H -32.1150350000 -17.0803120000 -2.7157260000 - H -22.4603590000 -6.2367880000 -14.6546330000 - H -21.6919880000 -7.1512490000 -15.5848280000 - H -28.1620460000 -57.3738900000 -0.9812520000 - H -28.7866020000 -56.9951130000 0.3447770000 - H -28.4125330000 -10.5350590000 -9.7564290000 - H -27.9173640000 -9.3125870000 -9.0132830000 - H -18.0152500000 -11.2187010000 -28.3094200000 - H -19.2928480000 -12.0222170000 -28.1911000000 - H -23.5919090000 -14.0234600000 -3.2866660000 - H -24.2073040000 -13.8277060000 -1.9174090000 - H -20.5249520000 -11.4993790000 -1.9738010000 - H -20.8388000000 -10.1397080000 -2.5609040000 - H -29.1250810000 -9.6524110000 -14.2847170000 - H -27.9993970000 -10.6315940000 -14.5414910000 - H -18.9176050000 -2.8193730000 -6.4656820000 - H -18.5624880000 -3.2795040000 -7.8635610000 - H -13.3256860000 -2.4643400000 -6.3868020000 - H -14.8353050000 -2.5572760000 -6.4524560000 - H -26.9253510000 -12.0356500000 -2.3072270000 - H -26.1374510000 -10.7604720000 -2.5194270000 - H -29.5689460000 -8.7900710000 -16.7278520000 - H -30.8843520000 -9.5386550000 -16.6928800000 - H -21.2439710000 -4.8890760000 -15.6463760000 - H -20.9921130000 -4.2186860000 -16.9801830000 - H -32.2330860000 -5.6003490000 -9.3166410000 - H -30.7521400000 -5.8749010000 -9.1639550000 - H -21.0259930000 -9.5520430000 -12.0427130000 - H -19.9216830000 -8.5258880000 -11.9034340000 - H -12.3735380000 -2.6454870000 -16.4110470000 - H -11.6931040000 -1.3352730000 -16.7460740000 - H -23.0135720000 -15.6033240000 -4.6853620000 - H -21.5506260000 -15.3461420000 -4.9778380000 - H -15.1323840000 -4.8153570000 -10.3565020000 - H -15.6544690000 -6.2154010000 -10.1131950000 - H -15.4585970000 -8.7487440000 -11.0964490000 - H -15.0131860000 -9.4191690000 -9.8142500000 - H -16.0356800000 -61.1216010000 -13.7477570000 - H -15.5843490000 -62.5188970000 -13.3793020000 - H -25.0561420000 -21.1939100000 -4.7360220000 - H -25.2269260000 -22.3077560000 -3.7250440000 - H -21.3064780000 -17.6125540000 -17.0524820000 - H -21.9333260000 -18.8262420000 -17.7051050000 - H -16.3645770000 -14.0292170000 -23.8184970000 - H -15.3972530000 -12.8776840000 -23.6448520000 - H -61.6280930000 -59.1840770000 -4.2110010000 - H -62.6131440000 -58.1991930000 -4.8039390000 - H -7.6477920000 -21.9224100000 -13.3167410000 - H -8.9050380000 -22.7560840000 -13.4440710000 - H -21.2105860000 -37.3221100000 -12.3299020000 - H -20.5602530000 -36.0066090000 -12.7019500000 - H -30.5959320000 -60.2019280000 -19.1666800000 - H -30.9921320000 -59.5234340000 -20.4607300000 - H -25.1974830000 -23.7198090000 -58.3338550000 - H -24.4198590000 -23.4001650000 -59.5928320000 - H -21.5619720000 -61.9080420000 -14.3946380000 - H -22.9257330000 -62.5557200000 -14.5067280000 - H -18.4898290000 -9.3088830000 -1.0347310000 - H -17.3836350000 -8.9197160000 -1.9922160000 - H -23.1890800000 -6.2200020000 -11.5265550000 - H -24.6724020000 -6.5008150000 -11.4134330000 - H -20.9917780000 -2.5890240000 -5.2782080000 - H -22.4383220000 -2.6419360000 -4.8348030000 - H -18.9730030000 -14.2393980000 -15.9147810000 - H -19.2496420000 -13.2356050000 -17.0137650000 - H -17.9784390000 -32.0391520000 -11.9533510000 - H -16.8967530000 -33.0289950000 -12.3302620000 - H -22.3143300000 -8.2268860000 -3.0519010000 - H -22.2916350000 -9.4158830000 -3.9887390000 - H -24.6885160000 -19.4879250000 -18.0014260000 - H -25.8585240000 -18.5353780000 -17.8764050000 - H -2.6865010000 -12.2631590000 -4.1697310000 - H -1.2902220000 -12.5405460000 -3.6546020000 - H -25.9928490000 -5.6954500000 -20.1635470000 - H -25.1261590000 -4.4649860000 -20.3269530000 - H -20.2239820000 -1.3526550000 -10.7378270000 - H -20.8093860000 -2.1143980000 -9.5678090000 - H -22.2315140000 -31.6047070000 -12.5645860000 - H -21.0559450000 -31.8157910000 -13.4948440000 - H -17.7871960000 -5.5904420000 -5.1583890000 - H -18.1366470000 -7.0298280000 -4.8454230000 - H -30.3833200000 -6.8937270000 -12.8774770000 - H -28.9644770000 -6.9737470000 -13.3993730000 - H -3.5051720000 -7.0527930000 -34.7778170000 - H -3.5342270000 -5.5684970000 -35.0743230000 - H -23.8584120000 -3.3690620000 -22.3180520000 - H -24.2402440000 -2.3504740000 -21.2651620000 - H -22.9982380000 -14.9238600000 -13.1551220000 - H -23.9892180000 -13.8143880000 -13.4360600000 - H -16.8498830000 -2.4792370000 -12.1413180000 - H -18.1774020000 -3.1262300000 -11.8081690000 - H -30.4209090000 -61.7174250000 -3.4641250000 - H -31.1667750000 -61.6609340000 -2.1479230000 - H -32.7775300000 -32.1803820000 -1.9255190000 - H -34.0197630000 -31.4191820000 -1.5140260000 - H -23.2989140000 -9.9099050000 -62.6313030000 - H -22.9692190000 -9.3499320000 -61.2639610000 - H -3.1398800000 -6.9946330000 -2.2579430000 - H -1.8868820000 -7.7868590000 -1.9509110000 - H -27.0688220000 -13.8073100000 -13.8085180000 - H -26.4552550000 -13.5576110000 -12.4472390000 - H -22.5587260000 -14.8650080000 -10.1255590000 - H -23.1309370000 -14.1258760000 -11.3164210000 - H -2.2281260000 -9.4631760000 -11.0987090000 - H -2.5251670000 -10.7382470000 -11.8588780000 - H -29.2320060000 -6.0853280000 -3.0684320000 - H -28.7826520000 -5.3210690000 -4.2955770000 - H -25.8045180000 -22.6675530000 -7.0177130000 - H -27.0106550000 -23.5795670000 -7.0909100000 - H -18.8386970000 -6.7847680000 -58.9237220000 - H -18.6753920000 -6.1569310000 -60.2915840000 - H -24.8869900000 -6.4238780000 -3.5162660000 - H -25.6492780000 -5.1580690000 -3.8457210000 - H -13.3357250000 -6.8346260000 -17.5335110000 - H -13.9699430000 -5.7872130000 -16.6432360000 - H -21.6459620000 -18.7150840000 -7.2980560000 - H -21.1680850000 -19.2901610000 -8.6144210000 - H -17.4819070000 -1.1909840000 -10.3315180000 - H -17.1651920000 -2.0062510000 -9.0958290000 - H -6.2493340000 -11.7845190000 -13.3010210000 - H -7.0893020000 -13.0158520000 -13.0361300000 - H -24.1817710000 -16.4830360000 -2.9624140000 - H -25.2540200000 -15.9625920000 -3.8958560000 - H -23.1821680000 -58.6941580000 -14.9273410000 - H -22.9621830000 -60.1870160000 -15.0493020000 - H -17.7722570000 -11.4021720000 -3.2825250000 - H -19.1768210000 -11.5065470000 -3.8376820000 - H -19.2972070000 -18.6948070000 -9.6179820000 - H -20.3296870000 -18.8369000000 -10.7160210000 - H -32.8652800000 -61.6328260000 -0.9596400000 - H -33.2889790000 -62.3461340000 -2.2259600000 - H -26.6795530000 -31.4445810000 -19.1532800000 - H -26.9910450000 -30.3719930000 -18.1313100000 - H -19.5068090000 -3.3477080000 -2.4799430000 - H -20.2640670000 -2.2728840000 -1.7294700000 - H -13.2879970000 -17.2118660000 -23.7085100000 - H -12.0702810000 -18.0808970000 -23.9405580000 - H -5.3141590000 -16.4530740000 -20.3512060000 - H -4.6152500000 -16.8675860000 -21.6285480000 - H -10.3764130000 -20.2086760000 -30.8958810000 - H -9.9936820000 -20.0901960000 -29.4359580000 - H -13.4956540000 -24.4850200000 -7.0504190000 - H -12.1955050000 -24.5228640000 -6.2757740000 - H -0.7659410000 -9.3325020000 -25.6330440000 - H -1.0850360000 -7.8844730000 -25.9384730000 - H -5.2189010000 -18.0170250000 -29.4214030000 - H -6.5912070000 -18.4289990000 -29.9102250000 - H -1.4587950000 -1.9651760000 -19.7859750000 - H -1.9026840000 -0.5181070000 -19.8151320000 - H -5.8003450000 -13.5944280000 -30.5504190000 - H -5.7839160000 -14.8688160000 -29.7333750000 - H -59.7329550000 -2.0760020000 -26.6056820000 - H -60.2091540000 -1.0228930000 -25.6278840000 - H -9.9878480000 -25.7973030000 -37.0000160000 - H -8.9574370000 -25.4011380000 -35.9640620000 - H -6.7963530000 -20.9893980000 -22.1687380000 - H -5.5027650000 -20.4670180000 -22.7566530000 - H -9.5659700000 -16.1445680000 -31.3748960000 - H -10.4275170000 -17.3196730000 -30.9640940000 - H -15.8536900000 -16.0454250000 -22.1352380000 - H -14.4993520000 -16.1395110000 -21.4653020000 - H -7.8833710000 -18.1600430000 -23.9221480000 - H -7.3059710000 -19.5593860000 -23.9407040000 - H -5.9780080000 -22.4789450000 -20.0929470000 - H -6.7102810000 -23.2120000000 -21.1967140000 - H -7.9351280000 -27.0343020000 -32.7623370000 - H -8.0637690000 -27.4553860000 -31.3138770000 - H -6.8889040000 -8.3755070000 -27.1135280000 - H -7.8497250000 -9.0299800000 -28.0832620000 - H -28.6268100000 -30.8074020000 -19.6363320000 - H -29.8333150000 -31.4764600000 -20.2597120000 - H 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-25.4542140000 - H -8.1616580000 -22.5381460000 -26.1040040000 - H -9.6924820000 -3.6823990000 -0.9483410000 - H -10.5521840000 -2.4646400000 -1.2126680000 - H -10.2504660000 -25.0165250000 -32.4172670000 - H -11.2825780000 -24.4204020000 -31.4838440000 - H -12.5482920000 -27.6808020000 -29.9298460000 - H -11.6855460000 -26.9967930000 -30.9689300000 - H -6.3717320000 -11.1629350000 -29.5598110000 - H -6.9238370000 -10.2088840000 -30.5975300000 - H -30.5021600000 -33.7067330000 -20.7112900000 - H -29.5575470000 -33.6117690000 -19.5320600000 - H -15.4107010000 -24.2201770000 -0.7781220000 - H -15.2288120000 -24.2553120000 -2.2806450000 - H -8.6305990000 -25.4925960000 -28.4100350000 - H -9.1373050000 -24.6568930000 -27.2538590000 - H -62.1744840000 -15.2750350000 -39.5414410000 - H -60.6760370000 -15.0785730000 -39.6306320000 - H -7.1985360000 -33.3862820000 -20.3619080000 - H -7.7903980000 -32.4343580000 -21.3794720000 - H -2.4237040000 -22.6100300000 -23.0507080000 - H -3.5956710000 -22.3560340000 -23.9747610000 - H -60.7768490000 -34.1038970000 -17.0225480000 - H -61.5767450000 -33.2625060000 -17.9942080000 - H -8.2197160000 -17.0707000000 -27.7508560000 - H -8.1930540000 -15.8785020000 -28.6835120000 - H -12.7186750000 -29.5925080000 -25.1037690000 - H -11.4874680000 -28.9862510000 -25.7428910000 - H -11.5793570000 -27.8502780000 -33.7293550000 - H -13.0914630000 -27.9228430000 -33.7421380000 - H -13.0003890000 -31.7147480000 -21.6194820000 - H -14.1579850000 -31.3359670000 -22.5185880000 - H -30.1651740000 -23.4295040000 -22.8633900000 - H -30.2056550000 -21.9918760000 -22.3906490000 - H -9.3464750000 -16.8217500000 -23.8767110000 - H -10.4150680000 -17.3512810000 -24.8092340000 - H -13.0911320000 -20.1504230000 -6.6936530000 - H -11.7553290000 -20.6234030000 -7.2263990000 - H -7.2733890000 -4.1937660000 -21.5418840000 - H -6.7878790000 -4.7826920000 -20.2344660000 - H -2.5948210000 -17.4257320000 -29.2147480000 - H -2.7955090000 -18.4317710000 -28.1014170000 - H -7.1627150000 -30.5193860000 -34.8807430000 - H -6.3665090000 -29.2864380000 -35.2519440000 - H -2.6490310000 -14.7148640000 -33.7687210000 - H -2.1042040000 -13.4432700000 -34.3836260000 - H -28.9085710000 -18.2563940000 -20.6386810000 - H -28.3430680000 -18.5253670000 -19.2603650000 - H -9.4604420000 -19.2168010000 -25.3324850000 - H -10.8309340000 -19.8584800000 -25.2889610000 - H -2.4098400000 -18.7666550000 -22.4920990000 - H -1.6716720000 -17.7164630000 -23.2946590000 - H -9.5256890000 -27.9494620000 -9.6236060000 - H -8.5111390000 -27.2442790000 -10.4984200000 - H -7.5993190000 -25.5077880000 -30.9869230000 - H -8.8244640000 -24.8153900000 -30.4288000000 - H -7.2991480000 -27.5474860000 -8.7043200000 - H -6.1525640000 -27.3059010000 -7.7457390000 - H -60.1954620000 -13.8525700000 -23.3601180000 - H -61.0990020000 -15.0625030000 -23.2525410000 - H -13.4050500000 -23.7550980000 -31.3560200000 - H -12.7033200000 -22.7929480000 -30.4212810000 - H -16.0986910000 -26.5213530000 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-19.3957990000 - H -29.2243240000 -25.3723960000 -13.2764180000 - H -29.1534770000 -24.8453800000 -11.8589800000 - H -12.0889180000 -20.7619190000 -29.7991910000 - H -13.5719170000 -20.5309280000 -29.6010660000 - H -15.6682410000 -19.1110350000 -31.3119160000 - H -15.9508560000 -17.9317570000 -30.4056450000 - H -4.0400300000 -13.2621060000 -20.8520780000 - H -5.3902960000 -13.1256170000 -21.5229340000 - H -6.5196560000 -9.2318050000 -20.9031250000 - H -6.0469750000 -9.1893180000 -22.3407140000 - H -6.6600620000 -62.2649540000 -13.2639510000 - H -8.0298610000 -62.1512770000 -13.8984770000 - H -6.5856420000 -18.0259270000 -19.6062000000 - H -7.4573100000 -19.0890110000 -18.9722110000 - H -14.5483830000 -30.0943960000 -32.9623810000 - H -14.1182690000 -30.1161920000 -34.4137330000 - H -3.3671330000 -23.6425580000 -8.0110580000 - H -3.0874530000 -23.0912320000 -6.6291340000 - H -13.0968830000 -24.2701670000 -33.8725800000 - H -14.5339180000 -23.8811640000 -33.5978030000 - H -30.7889710000 -21.6924480000 -9.7753940000 - H -30.1761790000 -20.3161340000 -9.6265970000 - H -16.2860160000 -27.8304400000 -33.1906690000 - H -16.4950070000 -26.3527480000 -33.4449230000 - H -11.8658050000 -21.2166050000 -15.2016870000 - H -12.6022780000 -20.1757140000 -14.3855680000 - H -7.0649300000 -35.2238190000 -24.4749300000 - H -6.3185040000 -35.8981530000 -25.6063080000 - H -17.1835560000 -20.4638590000 -28.2744460000 - H -17.0787160000 -19.8286380000 -29.6446280000 - H -8.2835240000 -13.7430170000 -30.0253980000 - H -8.6328060000 -13.0105070000 -31.3034150000 - H -8.5223660000 -15.2911730000 -19.5592260000 - H -7.1083810000 -15.8320400000 -19.5574270000 - H -23.2807610000 -32.0284210000 -0.6681480000 - H -22.9034150000 -31.9450440000 0.7955980000 - H -11.3259060000 -22.1367960000 -4.6713290000 - H -12.3666580000 -22.0320830000 -5.7657540000 - H -15.4685010000 -11.9975100000 -14.0204300000 - H -16.3303330000 -12.7872970000 -14.9823960000 - H -1.4972760000 -24.2841150000 -21.6566510000 - H 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-20.9251440000 -12.4997460000 - H -6.0078840000 -19.9761310000 -11.3517650000 - H -22.5031790000 -28.8151820000 -11.6632470000 - H -21.6011530000 -27.7154010000 -12.1816360000 - H -11.2629440000 -29.9592450000 -9.7466530000 - H -10.2947110000 -29.7536340000 -10.8921420000 - H -9.8081780000 -27.3689300000 -12.3526970000 - H -9.1788370000 -26.3052340000 -13.2269830000 - H -1.7929010000 -27.4268400000 -8.1522920000 - H -2.4579610000 -28.3282920000 -9.1706120000 - H -25.8995640000 -13.5785660000 -5.1519720000 - H -24.5434850000 -13.1666050000 -5.6841680000 - H -3.3343470000 -18.8808060000 -31.8077860000 - H -2.9577360000 -18.8894780000 -30.3415040000 - H -12.5257750000 -24.9520770000 -10.2130900000 - H -13.5104470000 -23.8373730000 -9.9306900000 - H -6.0782520000 -13.4415690000 -8.5131510000 - H -7.1141750000 -12.5354110000 -7.8825680000 - H -29.2202310000 -34.5921810000 -14.0108880000 - H -28.8403290000 -35.9204390000 -14.6300000000 - H -20.0028350000 -35.6866630000 -10.3170190000 - H 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-40.5684560000 - H -19.1231550000 -20.4091230000 -4.5958680000 - H -18.2159290000 -21.2116550000 -3.6876940000 - H -10.1474660000 -37.1304580000 -13.5523830000 - H -10.9057890000 -35.8432570000 -13.3075280000 - H -9.2516190000 -22.7675370000 -10.5103580000 - H -7.7929400000 -22.5264300000 -10.8359590000 - H -2.8380540000 -12.8024600000 -27.8839300000 - H -3.8832820000 -13.6144680000 -28.6188030000 - H -12.5902730000 -20.0173230000 -16.8379150000 - H -12.7793700000 -20.8524930000 -18.0863650000 - H -13.0277870000 -24.3831580000 -12.6609790000 - H -12.7707800000 -25.7609620000 -13.2332530000 - H -30.4151720000 -14.6622100000 -9.8291510000 - H -30.5749560000 -15.6162460000 -8.6646000000 - H -3.6254660000 -1.3425570000 -9.5888070000 - H -3.3601720000 -2.8161810000 -9.3653210000 - H -4.3582490000 -24.5043200000 -14.5733600000 - H -4.1858380000 -26.0016810000 -14.4316560000 - H -6.5309550000 -17.9942210000 -10.7991340000 - H -7.5576170000 -17.3069520000 -9.9241940000 - H -16.0635130000 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- H -61.2585590000 -9.4728280000 -31.9004280000 - H -62.6020720000 -10.1701730000 -31.9244040000 - H -4.7216290000 -21.0988280000 -33.6041570000 - H -5.7412550000 -22.0293620000 -32.9825740000 - H -33.9105980000 -3.7659020000 -16.9831950000 - H -33.3994710000 -3.0071160000 -15.7770080000 - H -5.5796430000 -31.7619720000 -23.3125830000 - H -6.5275290000 -30.5817110000 -23.2928000000 - H -2.0686370000 -6.4839190000 -22.1747520000 - H -2.1902570000 -6.0540710000 -20.7282620000 - H -4.9624550000 -27.9090720000 -30.7835990000 - H -5.7102870000 -27.1195320000 -31.8368180000 - H -5.6423750000 -15.1798270000 -24.2337030000 - H -5.4963240000 -13.8543770000 -23.5169420000 - H -57.1880440000 -62.4877030000 -21.7547140000 - H -57.9572210000 -61.8779600000 -22.9073080000 - H -61.8481000000 -3.4001440000 -23.4481400000 - H -61.8096050000 -2.0345420000 -22.7958030000 - H -4.2375220000 -4.5999350000 -22.1521190000 - H -5.0349130000 -3.5353270000 -21.4291590000 - H -2.8572710000 -16.2760240000 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-17.6492770000 - H -12.2914310000 -4.7028800000 -17.5728060000 - H -10.5013950000 -6.5813430000 -20.5749880000 - H -9.5074450000 -5.8469110000 -21.4493840000 - H -15.1050740000 -10.4953670000 -5.6725610000 - H -14.6751400000 -9.1181400000 -5.2139770000 - H -18.3172130000 -6.0366850000 -24.1173270000 - H -17.3256130000 -7.0218150000 -24.6988270000 - H -3.6079790000 -33.5405080000 -14.5876520000 - H -4.4379310000 -32.6656190000 -13.6724230000 - H -17.0122000000 -60.2530390000 -30.2107890000 - H -18.1078260000 -59.2979110000 -30.6341450000 - H -4.1265110000 -62.6356310000 -18.7935640000 - H -4.5834300000 -62.0072430000 -17.4942380000 - H -11.9165800000 -61.3676700000 -22.1976680000 - H -13.1490380000 -61.0154200000 -21.3921470000 - H -1.0265090000 -7.2617250000 -29.5801130000 - H -1.6870190000 -6.7257690000 -30.8324600000 - H -22.7969740000 -1.1598480000 -33.2820440000 - H -22.8145460000 -1.5417400000 -34.7468800000 - H -8.8085640000 -25.6740030000 -15.0065870000 - H -10.3200880000 -25.7551070000 -15.0313370000 - H -21.5485550000 -12.2657850000 -18.1211160000 - H -22.9944390000 -12.6836280000 -17.9576490000 - H -57.3496160000 -3.0940720000 -22.0090270000 - H -58.3151580000 -2.2210570000 -21.2360660000 - H -18.7669510000 -25.5661030000 -25.0684830000 - H -17.8024200000 -24.6553120000 -24.3390750000 - H -18.0432970000 -31.4333790000 -28.1318710000 - H -18.8347600000 -30.4610930000 -27.2832590000 - H -6.0859050000 -3.1431540000 -24.4827850000 - H -7.3972210000 -3.4321470000 -23.7836220000 - H -7.0416330000 -13.7844560000 -27.9678390000 - H -6.5462530000 -14.9879490000 -27.1944690000 - H -5.0118140000 -7.7383050000 -25.9767120000 - H -6.0561400000 -6.6495830000 -25.8503680000 - H -10.7335700000 -12.0590520000 -13.5825420000 - H -10.5301920000 -13.3277140000 -14.3831840000 - H -11.1266470000 -5.1833510000 -29.7890030000 - H -9.7496370000 -4.6410150000 -30.1077640000 - H -10.0589270000 -11.0282470000 -5.8657350000 - H -9.2813840000 -10.9318790000 -4.5703450000 - H 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20.7703060000 - H -61.4160010000 -45.8665750000 21.7111550000 - H -46.4928080000 -37.9883060000 28.7984360000 - H -45.2565640000 -37.2302820000 29.2331710000 - H -56.0263170000 -62.1737910000 22.9283110000 - H -54.8908890000 -61.3748330000 22.3246850000 - H -55.4175170000 -32.2247200000 28.3184160000 - H -55.7903260000 -31.7769280000 26.9211360000 - H -54.8110530000 -44.3327710000 28.7335550000 - H -55.6799850000 -43.1254750000 29.0151390000 - H -56.6537050000 -44.1616820000 15.1433930000 - H -58.0444830000 -43.8386820000 14.6401000000 - H -62.3210810000 -52.9909470000 30.8403080000 - H -61.5899000000 -53.2951100000 29.5500540000 - H -36.3872260000 -48.8341770000 19.7356660000 - H -35.2124140000 -48.6114820000 20.6641700000 - H -47.1123840000 -60.8138680000 21.1425100000 - H -48.5157280000 -60.7465370000 21.7064140000 - H -56.5924360000 -54.1122260000 23.4867220000 - H -57.1676720000 -53.0557440000 22.5675680000 - H -55.0521580000 -33.7100990000 32.5685220000 - H -54.2003590000 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20.7860170000 - H -53.1624620000 -58.3366910000 21.8495690000 - H -58.0500250000 -55.3456520000 8.1080480000 - H -56.6649550000 -55.5181480000 7.5217690000 - H -56.0422800000 -51.6732290000 16.7915230000 - H -57.2146460000 -52.0342830000 17.6787050000 - H -2.1749920000 -0.6768410000 21.9925240000 - H -1.2265400000 -1.4568040000 21.1070920000 - H -39.3085330000 -52.0597130000 26.8083800000 - H -38.0361580000 -52.7393330000 26.3489530000 - H -51.0182280000 -32.7929570000 22.7955190000 - H -51.3250820000 -34.1835430000 22.2817040000 - H -49.9181980000 -58.7651020000 22.3889760000 - H -48.9100290000 -59.4883780000 23.2563640000 - H -59.5113220000 -49.0565090000 6.2178070000 - H -60.6714550000 -48.0930680000 6.0845160000 - H -58.9774840000 -60.2524050000 23.5094440000 - H -60.1513630000 -60.5199370000 22.5916600000 - H -54.1019560000 -1.0262310000 14.0094340000 - H -54.7391750000 -0.8686950000 12.6452380000 - H -55.8680450000 -57.6083830000 29.2627600000 - H -56.0607580000 -57.8408060000 30.7462480000 - H -52.5281540000 -54.1509470000 18.4966960000 - H -51.2947490000 -53.8960300000 19.3367100000 - H -46.4061790000 -50.7775300000 18.0568250000 - H -45.4471950000 -51.9365500000 17.8867760000 - H -50.8127980000 -60.4448980000 29.1085810000 - H -50.1166670000 -61.1534680000 27.9661160000 - H -53.4984710000 -57.3990020000 12.6853560000 - H -53.1109070000 -58.6401310000 13.4607830000 - H -51.2789410000 -56.5715660000 23.4378520000 - H -50.6095470000 -55.6675460000 24.4510410000 - H -52.3856160000 -34.5003150000 0.9422900000 - H -50.9736160000 -34.9494740000 0.6317950000 - H -58.4308560000 -54.7250800000 23.2256310000 - H -59.7322580000 -55.4935400000 23.1377810000 - H -59.0842290000 -25.4377920000 -0.1476550000 - H -59.0968890000 -26.7913200000 0.5303540000 - H -58.1641680000 -51.3928700000 25.3724200000 - H -58.3452260000 -52.1903440000 26.6464490000 - H -0.8130030000 -50.7742670000 22.7032080000 - H -1.6605790000 -51.0664020000 21.4833030000 - H -60.5579780000 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H -57.8166590000 -38.4358650000 35.6083740000 - H -51.9936210000 -33.6672030000 7.2716120000 - H -52.2892460000 -34.2651690000 5.9125910000 - H -47.2718850000 -40.3587720000 12.9872830000 - H -47.0933400000 -40.9468300000 11.6037350000 - H -60.3031210000 -36.6267490000 11.8489060000 - H -59.6252360000 -37.9705520000 11.6859290000 - H -52.5338900000 -44.7821530000 4.8448170000 - H -53.4366910000 -44.0821650000 5.8382270000 - H -56.8661770000 -39.0268210000 12.6549570000 - H -55.9065470000 -39.1716720000 11.4930510000 - H -56.3488670000 -33.5219600000 19.0153290000 - H -55.5669820000 -34.0484930000 17.8307130000 - H -51.4213570000 -38.4703560000 2.3509730000 - H -51.1349570000 -38.3121970000 3.8290980000 - H -58.5415320000 -29.8849370000 7.1777350000 - H -58.2100120000 -31.2207550000 7.8082760000 - H -5.3796920000 -43.3452280000 4.1691540000 - H -4.0362910000 -43.7696350000 4.7232750000 - H -50.7350020000 -25.8474020000 2.0154320000 - H -51.1181680000 -24.5564860000 2.7072520000 - H 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30.6600490000 - H -50.3616220000 -47.1152850000 27.4954550000 - H -51.0277910000 -45.8934170000 26.8995080000 - H -61.2158440000 -42.6288380000 21.3488390000 - H -62.0933460000 -43.2740920000 22.4002820000 - H -60.5490740000 -53.7524350000 24.0144800000 - H -60.3423780000 -52.6001080000 24.9743320000 - H -56.8738840000 -35.8602630000 23.7077210000 - H -57.6723880000 -35.2860880000 22.5568050000 - H -54.0384510000 -42.5809360000 27.4920320000 - H -52.7752970000 -41.7467580000 27.5140600000 - H -1.3403080000 -34.5123000000 20.0634820000 - H -0.8086900000 -35.6837320000 20.8616190000 - H -53.8374450000 -60.4441910000 26.3539200000 - H -54.8463650000 -61.0102390000 27.3304260000 - H -43.7734870000 -33.1975370000 25.9558500000 - H -44.2660050000 -32.2536690000 27.0321560000 - H -52.8949320000 0.0187190000 15.4653610000 - H -53.9342620000 -0.1262740000 16.5565380000 - H -48.8018130000 -53.3693240000 18.6571790000 - H -47.4314960000 -53.2660540000 19.2923650000 - H -61.1553430000 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16.9211340000 - H -52.0453710000 -36.2131780000 17.8595040000 - H -57.7460860000 -54.2534480000 16.8338050000 - H -58.0134570000 -54.4485330000 18.3110830000 - H -4.2023790000 -31.2125890000 27.9333190000 - H -5.1498830000 -32.3066810000 27.4893640000 - H -51.8961750000 -52.0703010000 8.3754360000 - H -52.3894570000 -52.3290770000 9.7831300000 - H -57.9043120000 -27.8106530000 17.0922860000 - H -57.9151900000 -26.2968680000 17.1075620000 - H -54.4101940000 -31.4061910000 11.4788670000 - H -53.0054920000 -31.0960580000 11.0071420000 - H -57.4562330000 -45.4099470000 34.1282270000 - H -57.9553930000 -45.9819860000 32.8184530000 - H -49.8049050000 -36.7932510000 18.5208050000 - H -49.5193930000 -35.9490740000 17.2969820000 - H -55.8409160000 -30.1453870000 23.9192000000 - H -54.7412310000 -29.9563020000 22.8960500000 - H -1.9388540000 -42.4873720000 29.1629660000 - H -3.1243720000 -42.8160900000 28.2807040000 - H -50.9745720000 -36.4458710000 59.5632010000 - H -49.8625870000 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- H -49.5803270000 -4.8543980000 6.7286750000 - H -55.6608670000 -31.6591760000 14.3449090000 - H -56.1175640000 -31.5527760000 12.9054640000 - H -50.6148670000 -53.6065370000 28.5260790000 - H -52.0437460000 -53.3448920000 28.0997670000 - H -56.6870120000 -26.8248710000 8.6055120000 - H -57.6855970000 -27.9505370000 8.4393820000 - H -56.5978910000 -42.2187120000 35.2040800000 - H -55.4195550000 -42.6383900000 34.3512660000 - H -48.1165320000 -33.1817680000 23.0333840000 - H -48.4894040000 -32.5406020000 21.7136230000 - H -61.4567120000 -38.4531500000 20.9063360000 - H -60.6851670000 -37.2635030000 20.3759100000 - H -50.4721290000 -44.4977920000 17.5643780000 - H -49.3103780000 -45.3183710000 18.0829140000 - H -51.0489060000 -57.3953180000 20.9101870000 - H -49.7271880000 -56.7018400000 21.1632570000 - H -57.2845520000 -40.3968960000 26.8440530000 - H -58.2185390000 -41.2733120000 26.0369240000 - H -57.5814020000 -37.6618590000 18.4462170000 - H -57.1617420000 -38.3920660000 19.7042220000 - H -26.5328220000 -37.1837510000 24.9412110000 - H -25.9212070000 -38.2908150000 25.7732150000 - H -0.5630610000 -34.1039560000 61.5773640000 - H -1.5820300000 -33.0296220000 61.2620800000 - H -53.4293380000 -27.9300620000 14.5164580000 - H -53.1650190000 -27.3821430000 15.9027540000 - H -49.0903650000 -57.8730910000 25.1789010000 - H -49.6767210000 -59.1845090000 25.6566720000 - H -49.6833060000 -41.1529890000 31.7733660000 - H -50.4364220000 -40.0029630000 32.4075210000 - H -53.3931430000 -37.7180590000 16.6580900000 - H -54.2793430000 -37.9156320000 15.4466820000 - H -35.1405560000 -42.6067120000 5.7603820000 - H -33.7622130000 -42.1283880000 6.1644530000 - H -56.4262750000 -34.9887380000 3.2430470000 - H -57.2121700000 -33.7045560000 3.4016100000 - H -55.5134060000 -48.6590490000 22.6019010000 - H -56.4603430000 -48.8647900000 21.4387690000 - H -46.2945890000 -36.4527510000 22.6056960000 - H -45.8034690000 -37.8085940000 23.0665520000 - H -60.2871180000 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19.0241590000 - H -58.5944640000 -31.2538940000 25.4335700000 - H -58.7574510000 -32.2525550000 26.5596280000 - H -48.6388340000 -49.3176900000 14.9080940000 - H -48.7205030000 -47.8891040000 15.4024290000 - H -33.4610240000 -55.0623410000 10.1187730000 - H -33.7218500000 -55.0953200000 11.6096710000 - H -43.7085200000 -50.8921070000 5.8141400000 - H -43.6829510000 -49.5050590000 6.4202250000 - H -37.0123020000 -52.5691010000 28.8344850000 - H -38.2876210000 -53.1581270000 29.3988470000 - H -36.3861660000 -44.3984310000 9.1928170000 - H -35.0093450000 -45.0190980000 9.0877890000 - H -38.3444340000 -51.3970310000 10.9359690000 - H -38.5132690000 -49.9208800000 10.6455100000 - H -36.3086400000 -38.0498840000 13.2016960000 - H -36.2070720000 -37.0032800000 14.2908240000 - H -34.3455640000 -49.1529770000 -0.8216010000 - H -34.7177750000 -49.6374290000 0.5635560000 - H -38.5222590000 -37.8282510000 7.9274180000 - H -39.4122490000 -37.9935120000 6.7139510000 - H -39.7966430000 -55.4121220000 6.6025310000 - H -39.7295140000 -53.9016060000 6.5268160000 - H -36.7874250000 -56.0686840000 16.5634190000 - H -37.8061330000 -57.1838570000 16.4608560000 - H -29.0556250000 -46.4079110000 5.0378270000 - H -29.8075190000 -47.1438420000 6.1263840000 - H -45.9357850000 -45.3260340000 11.0873230000 - H -46.9957410000 -44.5089080000 10.3797260000 - H -39.4132880000 -58.8443870000 14.7233420000 - H -39.6531170000 -57.3625510000 14.5270280000 - H -40.7839810000 -49.8660450000 8.1633100000 - H -41.2159170000 -49.8759120000 6.7123700000 - H -44.1898810000 -56.2012050000 6.9128690000 - H -43.8701040000 -56.5598050000 5.4772350000 - H -39.1872860000 -45.2947610000 9.8936370000 - H -38.9904100000 -43.8001860000 10.0328440000 - H -56.0776650000 -58.2462060000 6.6786110000 - H -57.4082390000 -57.8167790000 7.2591790000 - H -44.0562600000 -60.3386170000 8.5064740000 - H -45.2016770000 -59.7316680000 9.2884770000 - H -26.8827360000 -47.7457090000 7.0846910000 - H -25.3765330000 -47.6999390000 7.2301320000 - H -39.4684710000 -48.2234950000 12.4510530000 - H -39.3091540000 -47.3017200000 11.2607410000 - H -40.1334170000 -40.3371620000 5.5335480000 - H -40.0523560000 -41.1091150000 4.2337730000 - H -37.3089040000 -57.8673240000 9.2996160000 - H -36.0139370000 -58.6239710000 9.0936010000 - H -38.7857230000 -55.6940520000 15.3564680000 - H -40.0440130000 -55.1542170000 14.7105750000 - H -45.6479440000 -48.6173540000 12.2837040000 - H -45.5988670000 -49.6806080000 11.2071450000 - H -38.9299640000 -56.0561550000 11.2715980000 - H -38.9915900000 -56.1313660000 12.7823730000 - H -30.7797410000 -51.7521430000 24.3445190000 - H -30.7010800000 -51.4907550000 25.8336070000 - H -38.2928140000 -26.5917050000 15.6333910000 - H -37.7888190000 -25.2743220000 15.0834930000 - H -38.6760460000 -5.1246260000 10.0060780000 - H -40.1390630000 -4.8223400000 9.7609300000 - H -41.9081020000 -24.6514930000 32.0848230000 - H -40.4994770000 -25.1223430000 32.3780320000 - H -36.9579120000 -53.2141840000 10.7135330000 - H -37.1920090000 -52.5859160000 12.0708740000 - H -40.3713840000 -56.7714820000 3.1661790000 - H -40.2863580000 -57.9824840000 4.0706890000 - H -30.1150830000 -41.1892150000 3.4997880000 - H -28.6569490000 -40.8411590000 3.7109750000 - H -58.1171650000 -61.3191450000 16.0672390000 - H -56.9383390000 -60.6425190000 16.7339040000 - H -37.8072810000 -52.7036000000 34.4633290000 - H -38.6074230000 -53.8921160000 33.9743530000 - H -39.7500160000 -57.8192000000 10.4231030000 - H -39.7078090000 -57.3279040000 8.9917600000 - H -33.4888610000 -41.7159120000 4.2544180000 - H -32.0239400000 -41.4885470000 3.9474870000 - H -36.8883930000 -53.7366850000 8.5928150000 - H -37.8978350000 -54.7653330000 9.0562830000 - H -32.0060020000 -59.3983240000 11.0975600000 - H -32.6238450000 -60.4945740000 11.9392270000 - H -34.9486130000 -60.1603030000 6.2269000000 - H -35.5639120000 -59.0104040000 5.4581120000 - H -48.5600100000 -50.2568390000 7.0559350000 - H -48.2706120000 -51.7354970000 7.2032930000 - H -47.2910170000 -60.1905510000 10.5792610000 - H -47.3706770000 -59.2772460000 9.3745110000 - H -47.5723750000 -56.9573810000 1.9406390000 - H -48.7803780000 -56.5412270000 2.7526980000 - H -36.5298260000 -0.2108210000 3.1267780000 - H -36.7519840000 -1.3374540000 4.1133070000 - H -11.3451700000 -55.3228250000 15.3174250000 - H -10.4230890000 -54.3027690000 14.6840620000 - H -43.2784930000 -49.8832760000 10.7317040000 - H -43.7176950000 -50.9973800000 11.6578620000 - H -44.2974170000 -61.6422350000 27.9257440000 - H -45.6156530000 -61.2590550000 28.5639630000 - H -40.2887980000 -40.5810590000 11.6377070000 - H -39.4864850000 -39.7698630000 10.6426440000 - H -35.6497030000 -55.0993180000 9.1300450000 - H -35.1956390000 -56.4904380000 8.7420930000 - H -39.5896370000 -55.0572930000 4.2354200000 - H -39.8057000000 -54.4212520000 2.8787090000 - H -26.5899590000 -48.4551910000 8.9853640000 - H -27.4002850000 -49.4583430000 9.7784300000 - H -61.2298100000 -47.7166770000 14.1587820000 - H -61.7289280000 -48.7578710000 15.1379090000 - H -43.6459310000 -54.1361560000 0.1122640000 - H -42.1527390000 -54.3183870000 0.2827420000 - H -25.8870080000 -55.0171790000 4.2527020000 - H -26.4763010000 -54.2944140000 5.4452790000 - H -33.5578770000 -56.4118430000 29.9856600000 - H -34.0101980000 -57.5744030000 30.8434230000 - H -43.4191120000 -61.1709130000 6.2054280000 - H -43.8148830000 -62.6303280000 6.2787000000 - H -35.9572050000 -57.7684700000 19.5443610000 - H -35.3761590000 -57.9361960000 18.1565030000 - H -37.6593570000 -45.3077280000 12.0125980000 - H -36.1491990000 -45.4104480000 12.0402500000 - H -53.7040350000 -52.5173780000 12.5844360000 - H -54.4595600000 -51.3364330000 13.1557890000 - H -45.5276790000 -53.8693180000 29.7188330000 - H -45.4378100000 -54.7115070000 30.9736380000 - H -39.1477170000 -35.6746390000 11.0565660000 - H -39.0533100000 -36.8499150000 10.1069820000 - H -41.1654110000 -48.5273030000 10.3639620000 - H -42.4049150000 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-57.9327940000 13.7848660000 - H -41.4243980000 -48.1747290000 14.9207580000 - H -42.6263440000 -48.9782130000 15.3697980000 - H -50.3719980000 -33.8772790000 59.0876880000 - H -51.7587060000 -34.2136950000 59.5934180000 - H -42.2454630000 -44.4509560000 7.1334440000 - H -42.7715800000 -43.0350150000 7.2344700000 - H -40.8754770000 -57.6592130000 31.9522490000 - H -40.4775820000 -57.2679680000 33.3595520000 - H -37.3172800000 -1.0051930000 8.7127040000 - H -37.0001190000 -0.7216700000 7.2598040000 - H -41.9593960000 -54.3622890000 30.1808380000 - H -43.4345870000 -54.3420340000 29.8412870000 - H -25.8680370000 -59.6482190000 8.8325140000 - H -25.3375750000 -58.2706660000 8.4965770000 - H -42.3840660000 -51.1222340000 2.3418250000 - H -43.1661660000 -49.8889390000 1.9428320000 - H -46.5849940000 -60.5216090000 58.8201850000 - H -46.5965190000 -60.7615770000 57.3254680000 - H -29.6122360000 -50.9550770000 5.1816220000 - H -30.4605430000 -50.9082460000 3.9285940000 - H -34.4535750000 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H -26.4145720000 -3.2989180000 41.2801170000 - H -39.0140050000 -59.8098550000 26.3041890000 - H -39.4500880000 -58.7906690000 27.3352020000 - H -35.2214990000 -40.9440300000 22.9849210000 - H -36.0820390000 -42.1831710000 23.1110030000 - H -35.3294510000 -54.3632200000 33.1001080000 - H -36.5832680000 -53.6834730000 32.5923860000 - H -46.0489250000 -50.4455080000 21.3949340000 - H -45.4890880000 -50.9494390000 20.0817200000 - H -33.1938880000 -58.1059270000 28.4006990000 - H -33.9838940000 -59.1734950000 27.6740030000 - H -46.1436560000 -35.7223150000 25.7114660000 - H -45.2627320000 -36.9428370000 25.5496230000 - H -38.8612440000 -49.8629740000 31.4050690000 - H -39.6649970000 -51.1381350000 31.2642150000 - H -47.4216220000 -1.9935510000 27.8240070000 - H -47.4798570000 -2.2876830000 29.3079170000 - H -1.4420410000 -50.6503510000 33.2866170000 - H -2.7151830000 -51.3852750000 33.6484100000 - H -36.9282630000 -60.2537540000 21.8834130000 - H -36.1711410000 -59.7811870000 23.1062550000 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17.7185230000 - H -37.7674320000 -59.6976300000 16.5207070000 - H -40.5358950000 -52.3013160000 1.4809050000 - H -39.8670870000 -51.7089460000 2.7030700000 - H -42.5967520000 -50.7177730000 20.5431190000 - H -41.6431490000 -51.8835140000 20.3895470000 - H -51.1671840000 -0.7039660000 22.7987480000 - H -50.9542110000 -2.0827200000 23.3866040000 - H -43.4022830000 -0.6765200000 25.5423450000 - H -43.6824600000 0.3652800000 24.4802490000 - H -31.5418480000 -55.7378160000 22.3989150000 - H -32.9203170000 -55.1393740000 22.2156540000 - H -33.8205430000 -53.2219760000 26.0525190000 - H -32.6463820000 -52.9148980000 25.1475630000 - H -42.6318450000 -50.2345590000 24.1915230000 - H -42.6325910000 -48.8623830000 24.8310760000 - H -51.3854390000 -58.8638540000 15.2442800000 - H -51.6274250000 -60.2875420000 14.7899100000 - H -35.4715060000 -0.3183080000 17.4534940000 - H -34.4010870000 0.2663740000 18.3502910000 - H -30.3691110000 -61.6110090000 25.4667300000 - H -31.7667700000 -62.1884150000 25.5377720000 - H -36.7265630000 -53.7811770000 20.8589460000 - H -37.9063740000 -54.2561350000 21.6801380000 - H -0.0327040000 -50.6362190000 24.8883900000 - H 0.1515990000 -51.9329720000 24.1292070000 - H -38.7747720000 -50.9093140000 6.0928840000 - H -39.4553260000 -52.2405580000 6.3306450000 - H -41.5687930000 -62.9804760000 27.2919310000 - H -40.2987110000 -63.0251250000 26.4692560000 - H -40.2332080000 -51.3646890000 28.8473330000 - H -41.0615230000 -51.7074300000 27.6273670000 - H -60.1169910000 -58.7249560000 13.5360420000 - H -58.8027740000 -58.3071530000 12.9114070000 - H -48.8011940000 -0.7954140000 20.6078220000 - H -49.6329740000 -1.8687900000 21.2770770000 - H -39.7530930000 -61.0048190000 6.1107360000 - H -38.7047110000 -60.7495180000 7.1726260000 - H -40.5739620000 -52.6561950000 14.1263780000 - H -40.3189530000 -52.9223870000 15.5947130000 - H 0.3242680000 -58.0310730000 23.2849270000 - H -0.7548130000 -57.1842390000 23.9255130000 - H -42.4315670000 -51.9176340000 17.1089300000 - H -43.1624160000 -52.0871890000 18.4238470000 - H -38.2395570000 -61.4247300000 29.9433760000 - H -38.4766840000 -61.9904380000 31.3274430000 - H -29.8687010000 -57.6464150000 14.9691500000 - H -30.8427820000 -56.8367310000 14.1400090000 - H -39.6910860000 -54.3326970000 26.6293190000 - H -38.7544620000 -54.4126170000 27.8160130000 - H -49.5340560000 -41.5955290000 29.3674490000 - H -49.5325190000 -42.7857760000 30.3029720000 - H -44.2642250000 -60.8297460000 33.1633600000 - H -43.7470440000 -59.7911380000 32.1908820000 - H -47.2665790000 -60.0110090000 2.4989020000 - H -48.2494600000 -58.8633410000 2.4056330000 - H -40.3952640000 -59.7331100000 30.5618760000 - H -41.7874400000 -59.1616910000 30.3968800000 - H -41.8611910000 -61.8918480000 19.4955490000 - H -42.7340300000 -61.3354890000 20.6003170000 - H -41.4113820000 -55.8640420000 18.6398920000 - H -40.7539730000 -56.3707720000 19.9059620000 - H -37.2303790000 -51.2594270000 3.2722760000 - H -38.3171700000 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28.4231920000 - H -36.3924770000 -56.5496740000 27.9296630000 - H -43.1576990000 -55.5700290000 16.5405930000 - H -44.1725490000 -54.5706400000 17.0536180000 - H -27.5727750000 -23.0379020000 16.7149630000 - H -28.7087530000 -22.2711320000 17.3580130000 - H -42.7208840000 -53.2705140000 26.9265050000 - H -42.7155260000 -52.2413580000 25.8162340000 - H -33.6257870000 -57.2992610000 25.9693180000 - H -34.9282740000 -56.6020130000 26.2998750000 - H -33.1995820000 -60.4850050000 15.6054190000 - H -33.7300580000 -61.8995940000 15.7025230000 - H -52.8852260000 -56.1787960000 25.2514080000 - H -52.9158300000 -56.5069860000 26.7289900000 - H -45.0576460000 -50.4176370000 27.8030660000 - H -44.2380650000 -51.5827600000 27.2905520000 - H -46.3814930000 -55.4604500000 25.2050950000 - H -46.0106540000 -53.9974480000 25.0867790000 - H -40.5094930000 -53.9121600000 19.2764890000 - H -39.0555290000 -53.5331970000 19.4616140000 - H -44.6639220000 -54.0985370000 3.3192560000 - H -46.0364690000 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H -38.3162240000 -55.6403260000 30.1699140000 - H -44.9376280000 -57.1934930000 15.8919480000 - H -45.9933400000 -57.8163940000 16.7804090000 - H -38.3865600000 -3.0399310000 26.5730710000 - H -38.9073110000 -2.2771780000 25.3735210000 - H -36.1947320000 -60.0124840000 19.3978950000 - H -36.3384370000 -61.5189190000 19.3543370000 - H -49.2545420000 -55.9887100000 29.1978540000 - H -49.0954110000 -55.7476610000 27.7117630000 - H -43.5008980000 -58.1379820000 19.8748750000 - H -43.9995640000 -57.0477010000 18.9504760000 - H -45.3080650000 -56.6875460000 1.3420250000 - H -45.7426830000 -56.0597760000 2.6492770000 - H -50.7013160000 -43.2197580000 12.4243790000 - H -51.5025740000 -44.2558990000 11.6652410000 - H -54.4454500000 -33.6246520000 13.4651770000 - H -53.4374020000 -34.5263420000 12.7849640000 - H -53.5093270000 -37.4916300000 7.0848340000 - H -52.8515570000 -37.9760720000 8.3594120000 - H -45.5061490000 -38.1272630000 3.1936430000 - H -45.7253350000 -39.3533730000 4.0541700000 - 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H -46.3917890000 -42.6811820000 6.8516210000 - H -45.8578090000 -42.7292130000 5.4358330000 - H -35.3228990000 -56.5056950000 12.5727780000 - H -34.9369870000 -55.3549450000 13.4776230000 - H -30.4775450000 -36.5434540000 16.4351500000 - H -29.7691920000 -35.2086920000 16.5275670000 - H -39.3489440000 -39.5499550000 2.2758500000 - H -39.0802680000 -41.0215300000 2.0430920000 - H -34.6773330000 -58.5779580000 36.3566090000 - H -35.6381480000 -57.8229250000 37.2502840000 - H -48.8498760000 -33.2253040000 61.6156160000 - H -47.9495480000 -34.3708370000 61.2044500000 - H -33.7473720000 -35.7089460000 3.0761360000 - H -34.3673720000 -34.5456770000 3.8206480000 - H -38.5759360000 -62.8446910000 10.1031170000 - H -37.8697620000 -61.5059720000 10.1354830000 - H -0.9667350000 -30.1873100000 24.5201030000 - H -0.4959650000 -28.7927540000 24.1658670000 - H -36.2866830000 -0.3135430000 11.1331990000 - H -36.1082030000 -1.7612530000 11.5383850000 - H -32.0244610000 -42.7453440000 11.4964760000 - H 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23.6827280000 - H -32.0623870000 -40.2315190000 25.1831920000 - H -38.8254030000 -52.8482760000 31.8815620000 - H -40.0641340000 -53.4149500000 31.2210170000 - H -35.9523110000 -60.3771100000 27.2677320000 - H -35.1043940000 -60.9053800000 28.4052120000 - H -44.6177000000 -37.3933770000 16.3666650000 - H -45.4797620000 -38.6328490000 16.4782680000 - H -32.3579640000 -52.0375910000 20.3029740000 - H -33.6250860000 -51.2359240000 20.5118430000 - H -39.3478780000 -49.5520900000 23.5942680000 - H -38.5720570000 -48.6276200000 24.5082440000 - H -43.3164380000 -41.3167180000 16.6949200000 - H -44.6969960000 -41.2952700000 16.0740370000 - H -35.5057260000 -1.4571760000 19.4947490000 - H -36.1298090000 -1.6091610000 20.8656310000 - H -38.6820840000 -36.6493790000 34.8895480000 - H -37.4257290000 -37.0984280000 34.1741310000 - H -57.1953380000 -42.8398630000 16.8574900000 - H -58.3328380000 -43.6160600000 17.4863810000 - H -40.2844130000 -46.0589040000 23.6441930000 - H -39.9707130000 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14.1123980000 - H -40.3236370000 -37.3890720000 28.7251720000 - H -41.0545430000 -36.4630060000 27.7764500000 - H -46.0360330000 -55.9488030000 8.6757770000 - H -46.4670830000 -55.2772670000 9.9622950000 - H -45.1438340000 -43.2576640000 26.0820550000 - H -43.6645540000 -43.2359740000 25.7608790000 - H -40.1356480000 -35.2369510000 16.5900330000 - H -39.5747760000 -36.6222390000 16.8314790000 - H -38.1611030000 -43.0349450000 27.5122570000 - H -38.2462160000 -42.3982580000 28.8831260000 - H -34.5055790000 -48.2332700000 18.4813150000 - H -34.7699240000 -47.9581080000 17.0162880000 - H -40.3699350000 -41.3679140000 17.7338490000 - H -39.7392370000 -41.8280530000 19.0309180000 - H -38.0572960000 -38.2058290000 15.2511810000 - H -38.6172050000 -39.0677190000 16.3627300000 - H -46.8069900000 -33.8521130000 32.8626750000 - H -46.9047690000 -35.3280190000 32.5401270000 - H -48.3942430000 -51.1111620000 21.6579600000 - H -48.3562020000 -49.9159690000 22.5863790000 - H -52.2669870000 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39.1791190000 - H -33.8340580000 -45.8992500000 39.0414430000 - H -4.7417830000 -53.2311400000 31.8534060000 - H -5.9413580000 -54.1487160000 31.7486650000 - H -52.9805380000 -61.1777790000 37.7160810000 - H -53.0852480000 -62.6765500000 37.5300260000 - H -57.4942850000 -54.2665570000 32.0879250000 - H -57.5381980000 -52.9142230000 32.7670120000 - H -54.4941900000 -58.4521200000 43.9077620000 - H -55.9566490000 -58.3529000000 43.5292590000 - H -43.7652710000 -53.8915120000 35.0093540000 - H -42.9673670000 -55.1464500000 35.2928560000 - H -56.5223930000 -60.9193140000 58.7955010000 - H -56.4317300000 -60.7656350000 57.2921520000 - H -45.1632680000 -52.1550990000 41.0522030000 - H -44.8994960000 -53.5976640000 41.4281350000 - H -57.5324980000 -49.8148980000 38.3438550000 - H -59.0342180000 -49.9001500000 38.5155060000 - H -42.9878590000 -56.3098260000 49.0216800000 - H -43.9699560000 -55.4346260000 48.2724100000 - H -1.4691110000 -52.7331340000 32.4732310000 - H -0.8410330000 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35.9732690000 - H -60.1858830000 -40.8004980000 49.7684960000 - H -60.7480920000 -39.7355620000 48.8510400000 - H -60.3550450000 -55.6685160000 54.5433560000 - H -59.5459440000 -56.1987110000 55.7078910000 - H -7.4812540000 -49.1942150000 42.4472460000 - H -6.7126370000 -50.4663800000 42.7348590000 - H -50.3553240000 -0.7972730000 52.5759900000 - H -50.9347480000 -2.1505150000 52.2225790000 - H -54.5759600000 -53.1474770000 50.4390730000 - H -54.7234020000 -52.1233770000 49.3339150000 - H -1.9744260000 -43.7490280000 58.3585680000 - H -1.7305920000 -45.2077120000 58.6821120000 - H -51.8456930000 -57.3753920000 5.3202460000 - H -53.0108400000 -57.3863050000 6.2867910000 - H -57.6509270000 0.4108680000 54.7995040000 - H -57.4503880000 0.1601090000 53.3200450000 - H -1.2786360000 -45.7153260000 62.2637140000 - H -1.0637100000 -45.6569610000 60.7662840000 - H -53.0879450000 -36.5273700000 1.3084390000 - H -54.4838580000 -35.9728210000 1.1192300000 - H -56.9141400000 -48.7741550000 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35.3546780000 - H -53.9082170000 -39.9800470000 36.4841620000 - H -51.8537880000 -36.2362460000 43.2589560000 - H -53.2796580000 -35.9297850000 43.6650000000 - H -32.1415140000 -34.8732690000 40.6183430000 - H -31.3228130000 -36.1025580000 40.9507180000 - H -49.3537120000 -53.1140560000 35.7711750000 - H -48.8583350000 -51.8594900000 35.0837450000 - H -52.2392460000 -38.2913580000 35.9655600000 - H -51.4932130000 -37.1290980000 35.3454960000 - H -41.5868500000 -51.0629730000 42.7107970000 - H -41.6189600000 -52.2945330000 43.5906410000 - H -49.0180940000 -39.1244060000 43.3510300000 - H -47.6149510000 -39.0523040000 42.7872180000 - H -59.8370930000 -39.1744780000 34.6689300000 - H -60.8254970000 -38.2598830000 33.9772180000 - H -50.4325620000 -61.8122360000 43.8147450000 - H -49.1320100000 -61.4369290000 44.4926860000 - H -44.8525240000 -58.5881410000 43.7941290000 - H -44.9559790000 -57.3051020000 44.5909990000 - H -42.2485180000 -53.9540130000 32.3308130000 - H -41.2596950000 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34.0973590000 - H -50.5914190000 -46.1030450000 34.8501320000 - H -51.9664950000 -45.4698480000 34.8612690000 - H -56.4495840000 -53.5582710000 34.3358480000 - H -56.9100400000 -52.8132820000 35.5707030000 - H -50.7113520000 -44.8798340000 50.1007360000 - H -49.3846840000 -44.8344860000 49.3728680000 - H -55.9867900000 -31.2693980000 -0.7323340000 - H -56.0277070000 -31.1478340000 0.7761230000 - H -34.3642840000 -42.4996990000 41.7908570000 - H -33.3500250000 -42.9813680000 40.7753920000 - H -56.8627250000 -38.8055390000 31.5945990000 - H -55.4633520000 -39.1500080000 32.0582730000 - H -52.9598770000 -37.4180900000 40.4526620000 - H -53.4838580000 -38.6922960000 39.8251770000 - H -45.1939340000 -48.8739100000 56.8653880000 - H -43.8501390000 -49.4761190000 56.5140260000 - H -57.3276590000 -28.5296990000 29.8895940000 - H -56.6319500000 -27.5968940000 30.8579730000 - H -0.2217540000 -43.8369140000 51.5850470000 - H 0.0184760000 -42.4953090000 52.2440460000 - H -42.1158850000 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H -56.4516150000 -43.0107140000 40.9224190000 - H -55.4046560000 -42.8338960000 42.0015430000 - H -0.0088700000 -40.8025730000 29.4448120000 - H -0.6875620000 -41.0429120000 30.7765440000 - H -56.0737670000 -28.7053900000 43.0797270000 - H -55.0332890000 -29.7908090000 43.2562660000 - H -54.8084090000 -37.0676000000 29.4183030000 - H -54.8296340000 -38.4673100000 29.9947210000 - H -58.9222830000 -32.2329190000 47.2857070000 - H -60.1076930000 -31.2914560000 47.3042940000 - H -50.9623290000 -44.6915190000 29.0583630000 - H -52.1665960000 -43.7747680000 29.0236700000 - H -42.8855040000 -31.6326900000 38.5824100000 - H -43.6394330000 -31.3111090000 37.3095900000 - H -47.1160000000 -49.3792080000 24.6241770000 - H -48.4620510000 -48.7308130000 24.8683640000 - H -60.9059760000 -34.6690990000 41.9409400000 - H -60.1347520000 -34.3466420000 43.2031330000 - H -55.4808730000 -39.5797290000 53.5261660000 - H -54.4591310000 -38.5024090000 53.8216660000 - H -2.3840170000 -42.2307330000 37.4904920000 - H -2.5360050000 -40.7246050000 37.5097990000 - H -3.1617330000 -33.1781660000 39.2247070000 - H -2.9518450000 -34.2935570000 40.2265770000 - H -49.7779690000 -38.3056060000 45.5258360000 - H -49.3422540000 -39.0661410000 46.7601920000 - H -4.2286350000 -43.4006020000 38.3012100000 - H -3.0060410000 -44.1171780000 38.8338260000 - H -50.9258870000 -39.7069110000 44.2349960000 - H -50.3980580000 -40.8858040000 43.4453740000 - H -52.4312480000 -38.2347590000 44.5144300000 - H -53.3450120000 -39.3114370000 43.9688170000 - H -57.1408890000 -38.6728610000 39.0897140000 - H -57.9009790000 -39.5254190000 38.0960820000 - H -58.2754220000 -31.8077700000 42.1946660000 - H -57.5846540000 -30.5891810000 42.7689270000 - H -49.9003220000 -29.0364790000 40.8426000000 - H -51.0166500000 -28.0797340000 41.2036340000 - H -48.4931260000 -45.6241140000 34.6327280000 - H -48.2451630000 -46.4324060000 35.8885440000 - H -55.3226650000 -49.0289760000 34.4213990000 - H -55.3620760000 -47.6182170000 33.8735850000 - H -55.9777310000 -37.9672410000 34.4759050000 - H -54.6253670000 -38.6369200000 34.5964740000 - H -49.4895050000 -35.2773900000 46.1556050000 - H -49.0105440000 -36.6814640000 46.4573790000 - H -2.3641130000 -31.8681500000 50.9822340000 - H -1.1052600000 -31.1427910000 50.5567490000 - H -61.1572200000 -40.5079380000 52.7974040000 - H -60.2319560000 -41.6979400000 52.6571220000 - H -59.5082940000 -38.0921160000 42.4322970000 - H -58.4844370000 -37.2098500000 41.7502280000 - H -43.9107500000 -45.0458310000 45.6361780000 - H -42.7747490000 -45.1073160000 44.6373700000 - H -38.0490950000 -54.9745820000 41.3678650000 - H -38.2576220000 -56.4584090000 41.1518340000 - H -62.3934430000 -43.2986700000 29.8849610000 - H -60.9174250000 -43.2721430000 29.5494550000 - H -53.9495310000 -47.6459270000 35.5321150000 - H -52.5911340000 -47.0283120000 35.7874660000 - H -55.4167480000 -34.0776720000 40.2733820000 - H -56.6399560000 -34.1847930000 41.1589220000 - H -57.7877140000 -51.7017980000 44.9942600000 - H -58.0482380000 -50.5909110000 45.9892240000 - H -57.1321120000 -36.3528560000 36.4031290000 - H -56.1292780000 -36.0694630000 37.5012680000 - H -50.0735610000 -42.8644120000 61.2644410000 - H -50.6695360000 -42.4472540000 59.9367780000 - H -49.0892960000 -57.5233810000 32.3330070000 - H -48.3218260000 -57.3746820000 33.6294530000 - H -52.7835890000 -43.2098660000 45.7111890000 - H -52.8371650000 -43.1896270000 44.1983720000 - H -41.5281350000 -42.3313860000 40.7521850000 - H -41.2362260000 -41.1021820000 39.9180740000 - H -2.8551710000 -30.3045360000 30.9278320000 - H -1.8376060000 -30.4814640000 32.0346990000 - H -57.9929390000 -37.2821640000 46.4294770000 - H -59.4445030000 -37.6843630000 46.2775120000 - H -48.8444760000 -37.9933940000 41.5406010000 - H -48.3088600000 -37.2895860000 40.3119170000 - H -33.2211760000 -59.0164470000 44.0955660000 - H -34.1840580000 -60.1743110000 43.9403110000 - H -58.6895000000 -32.9525920000 32.6138580000 - H -59.7205990000 -32.6747870000 33.6869630000 - H -46.4911680000 -52.4336380000 33.9148180000 - H -46.7506970000 -53.7635260000 33.2395870000 - H -31.7824750000 -40.5388150000 52.8428030000 - H -30.7177490000 -40.0108390000 51.9049890000 - H -48.9455900000 -34.2533060000 51.9100260000 - H -48.0265980000 -35.1438520000 52.7188990000 - H -62.2038590000 -35.4622030000 49.0828330000 - H -60.9171950000 -34.7916270000 49.5149440000 - H -54.1325420000 -32.5951220000 58.8948730000 - H -52.9960870000 -32.2494150000 57.9563360000 - H -46.8826120000 -59.4712290000 51.8998900000 - H -48.3099270000 -59.9512500000 51.7441780000 - H -56.8196830000 -49.5012480000 54.2551140000 - H -57.4318740000 -50.6798790000 54.9817130000 - H -50.3616710000 -49.7378470000 53.3886790000 - H -51.6330390000 -50.4628950000 53.7757480000 - H -49.4009770000 -28.8758640000 59.9844910000 - H -48.5686200000 -29.4465870000 58.8560610000 - H -55.3127180000 -56.5262190000 55.8187910000 - H -56.6167170000 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33.3090930000 - H -49.5348450000 -49.8354640000 51.2174200000 - H -49.7649570000 -48.9281190000 50.0276010000 - H -30.7021790000 -46.4280900000 55.6644340000 - H -29.8457080000 -45.6171600000 56.6135090000 - H -57.6197660000 -42.2793340000 57.3653220000 - H -58.1369720000 -40.9106640000 56.9765620000 - H -50.2534680000 -44.8615880000 45.6102650000 - H -49.6413250000 -44.7420840000 44.2308100000 - H -51.5259370000 -37.9087890000 57.7894020000 - H -51.5863570000 -37.0556420000 56.5402490000 - H -59.2334380000 -39.0416820000 26.8158060000 - H -59.5164670000 -38.1932680000 25.5943390000 - H -58.1838090000 -43.1135610000 50.1695400000 - H -57.4452490000 -42.9640910000 48.8564970000 - H -55.6130690000 -38.5929710000 42.4376330000 - H -54.1303620000 -38.4925030000 42.1488780000 - H -52.2779000000 -41.7585980000 58.0062920000 - H -53.0428300000 -41.3652430000 56.7604800000 - H -44.6972610000 -39.2620620000 55.2178920000 - H -44.8442370000 -40.3922560000 56.2143630000 - H -45.8881480000 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54.2472930000 - H -55.0945880000 -42.5439440000 48.9979450000 - H -55.6960790000 -42.5006540000 47.6093370000 - H -48.5294140000 -38.2677980000 49.2338230000 - H -49.4165730000 -39.3875450000 49.7348300000 - H -53.9169880000 -47.1467170000 61.1809540000 - H -52.5518250000 -46.5027900000 61.0644090000 - H -51.7116410000 -35.0383030000 57.1742400000 - H -50.9747750000 -35.0055000000 55.8521780000 - H -41.4709100000 -38.9731070000 48.4103340000 - H -41.7771030000 -38.3631490000 47.0590050000 - H -56.5860590000 -45.9614700000 51.5101790000 - H -57.6623840000 -47.0260620000 51.5022420000 - H -51.2727630000 -30.0837720000 58.2296790000 - H -50.4528870000 -30.9318600000 57.2807610000 - H -48.3515070000 -39.8698710000 58.2796220000 - H -48.0229130000 -38.4512340000 57.8656260000 - H -57.9244920000 -28.9943930000 59.7875000000 - H -56.8687210000 -28.2402520000 60.5675710000 - H -55.6269400000 -50.2033380000 51.3789000000 - H -54.5722530000 -51.2885090000 51.4228650000 - H -51.4049840000 -47.8261670000 55.0147040000 - H -51.6452520000 -46.4612830000 55.6240140000 - H -39.5282470000 -39.5182870000 32.4745680000 - H -40.6849830000 -39.0948220000 33.3546440000 - H -37.5100650000 -32.0294410000 1.6444990000 - H -37.1396630000 -33.4768270000 1.4000180000 - H -38.3302330000 -59.6700080000 51.5363700000 - H -38.1409240000 -58.9141830000 50.2383770000 - H -53.1237810000 -59.3314260000 46.5580140000 - H -51.8210700000 -59.9732280000 46.9857130000 - H -56.0469550000 -28.5478060000 50.4130650000 - H -55.3407440000 -27.2128140000 50.3083890000 - H -53.0574490000 -50.1181660000 59.8425510000 - H -52.7998560000 -50.0415780000 61.3324090000 - H -54.1174030000 -25.4303960000 41.0557060000 - H -53.9831820000 -26.8384290000 40.5159630000 - H -55.2128410000 -48.0333440000 6.2215270000 - H -55.4877030000 -48.4938820000 4.8058110000 - H -42.9864720000 -42.5783660000 50.3050200000 - H -43.3007390000 -41.9602700000 51.6507870000 - H -55.7838690000 -36.7444360000 59.0609300000 - H 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33.2494810000 - H -41.2259980000 -61.1795920000 34.6932660000 - H -42.3858560000 -48.8817020000 41.6123510000 - H -43.3462330000 -47.7115370000 41.6292320000 - H -52.1184260000 -60.5041110000 43.2812850000 - H -52.0957050000 -60.8987300000 44.7426720000 - H -42.0415790000 -60.6222020000 39.7161390000 - H -43.1116960000 -60.2736160000 40.7286770000 - H -33.1417810000 -49.1386750000 33.7390800000 - H -33.1474500000 -49.9273790000 32.4468700000 - H -40.1340750000 -48.8123970000 45.0752920000 - H -38.8774230000 -48.2563060000 45.7104960000 - H -33.1939630000 -41.5442550000 38.3880780000 - H -34.6014590000 -41.4745490000 37.8349120000 - H -35.0173540000 -60.6560160000 35.5924910000 - H -34.0571160000 -60.1464150000 34.5388570000 - H -42.0655560000 -51.6248190000 48.7118150000 - H -41.1898600000 -51.5249450000 47.4809310000 - H -42.5165650000 -48.7204110000 44.9350730000 - H -42.0190240000 -48.3952390000 43.5427320000 - H -44.3462250000 -4.4125190000 38.5744940000 - H -44.6167810000 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49.7696150000 - H -34.2027480000 -49.2835840000 38.3596120000 - H -34.6860970000 -48.0555960000 39.1014450000 - H -45.9311610000 -51.4310560000 43.2607200000 - H -47.0441560000 -50.4069860000 43.1942550000 - H -49.9913070000 -57.7178430000 57.0027500000 - H -49.7062720000 -56.8966850000 58.2422460000 - H -40.0193000000 -26.8415000000 35.7587880000 - H -41.1373760000 -27.6561590000 36.3737120000 - H -43.7624810000 -49.3858500000 32.4471170000 - H -43.1152720000 -50.6341710000 31.8861260000 - H -40.1701030000 -44.0319870000 5.4733420000 - H -39.9122440000 -45.4465580000 5.9470450000 - H -49.2017360000 -33.7990870000 43.3843140000 - H -49.6789600000 -32.9913970000 44.5725020000 - H -34.4417450000 -56.4837150000 49.8815890000 - H -34.4946330000 -57.2471570000 48.5753520000 - H -47.9980330000 -48.6600500000 36.5102460000 - H -47.1603600000 -48.5995500000 35.2506670000 - H -35.4547910000 -57.8132170000 44.6425560000 - H -35.9747210000 -56.4946200000 45.1744110000 - H -42.1649420000 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57.9294930000 - H -45.3453220000 -46.7114190000 58.9855850000 - H -42.1201270000 -50.6704720000 39.9721120000 - H -43.1642160000 -51.2048910000 40.9292800000 - H -39.0339550000 -35.0066770000 42.7613820000 - H -40.0903390000 -33.9391680000 42.5706630000 - H -43.9913400000 -55.9996660000 40.3409630000 - H -44.4315520000 -56.1053480000 41.7855880000 - H -39.3662960000 -50.8533130000 46.6723360000 - H -39.3360240000 -50.3001550000 48.0812340000 - H -38.0140650000 -51.4792550000 50.7518280000 - H -39.4463420000 -51.4250520000 51.2392080000 - H -60.9311890000 -48.1796660000 42.7985930000 - H -59.4897870000 -48.1519930000 43.2606430000 - H 0.1763180000 -44.0498190000 41.9830470000 - H -0.8688460000 -44.7661220000 42.8115610000 - H -40.0151260000 -38.7352500000 52.1146130000 - H -40.1948520000 -40.1981960000 52.4601300000 - H -41.1442900000 -44.8526920000 40.2422770000 - H -41.9380770000 -45.8203310000 41.0940240000 - H -51.5840980000 -49.5272140000 40.8459220000 - H -52.8652400000 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59.7994290000 - H -43.7957250000 -48.9156960000 58.6807420000 - H -42.8127160000 -51.3035520000 55.3354390000 - H -42.0709910000 -50.0702440000 54.8656630000 - H -37.8867110000 -57.8273120000 48.5167010000 - H -36.7894920000 -57.0760200000 49.2402780000 - H -30.1442600000 -58.6320900000 50.9569710000 - H -31.0283940000 -57.7362940000 50.1156910000 - H -35.7915870000 -54.4998170000 60.3189430000 - H -37.0652700000 -54.4741420000 61.1368480000 - H -38.3002390000 -28.4474150000 50.9619120000 - H -37.8029010000 -28.7332000000 52.3629390000 - H -35.0132290000 -46.6569170000 55.5333490000 - H -35.3463720000 -46.6894800000 54.0569170000 - H -37.0385890000 -38.6505940000 52.8520210000 - H -36.0866450000 -38.5735670000 51.6773870000 - H -42.9341710000 -55.3323700000 53.0320200000 - H -42.5472480000 -56.4957940000 53.9200690000 - H -38.8432740000 -57.3514050000 35.3108770000 - H -39.1954800000 -58.8119850000 35.1249920000 - H -35.1606520000 -40.5638250000 51.8448460000 - H -33.9480210000 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51.8799190000 - H -41.7900480000 -58.4993050000 51.3941060000 - H -38.5637450000 -43.0437560000 3.4492710000 - H -39.8121720000 -43.5600630000 2.7660770000 - H -36.8297550000 -32.5311200000 46.2607570000 - H -36.8107240000 -31.4498300000 47.3201660000 - H -30.0420840000 -39.6766990000 36.2295750000 - H -29.4338960000 -41.0513390000 36.0496630000 - H -2.0022850000 -34.8733830000 37.9212000000 - H -1.2379850000 -33.7212670000 37.3044600000 - H -43.6856060000 -30.1758110000 47.1748290000 - H -42.6281520000 -30.4832100000 46.1359870000 - H -47.6679910000 -38.1728230000 36.2807110000 - H -46.3318670000 -37.6214360000 35.8305550000 - H -40.0639670000 -47.9828160000 34.7628900000 - H -41.0548510000 -47.0007250000 35.3507180000 - H -46.7819670000 -40.0104710000 34.3951680000 - H -45.3481630000 -40.2232000000 33.9583080000 - H -34.7443170000 -46.4688020000 43.5379870000 - H -35.3415900000 -47.6299850000 42.7719480000 - H -53.2673820000 -43.8345640000 35.8922990000 - H -52.3453640000 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61.0419580000 - H -2.4986440000 -58.8326470000 37.6035930000 - H -3.1977440000 -59.6845990000 38.6415400000 - H -58.6915740000 -29.1229060000 49.2158150000 - H -57.4449530000 -29.9321890000 48.9279070000 - H -40.2735490000 -43.3772980000 34.8999620000 - H -39.6147720000 -44.6828040000 34.5080920000 - H -34.6207170000 -33.0950110000 44.4532520000 - H -34.8375990000 -32.1577150000 45.6221550000 - H -29.5940130000 -42.2852990000 60.2392560000 - H -28.2531410000 -42.9094500000 59.9161570000 - H -32.7012840000 -40.7198100000 33.2763810000 - H -31.4864730000 -41.3145060000 32.5963340000 - H -42.0506500000 -44.9485590000 34.7893250000 - H -42.6061500000 -45.7033260000 35.9782920000 - H -36.7511300000 -37.7497240000 36.8793360000 - H -35.9118220000 -37.6857970000 38.1376560000 - H -49.0179620000 -41.1957750000 33.7135910000 - H -48.7886220000 -42.0648440000 34.9317940000 - H -39.5328170000 -29.5590270000 38.2620740000 - H -38.1549370000 -28.9627390000 38.0676980000 - H -0.2614760000 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29.1688140000 - H -36.0850430000 -50.4626020000 29.2693210000 - H -47.2195730000 -32.0655880000 40.2182830000 - H -46.9216730000 -32.4317340000 41.6567160000 - H -45.0385710000 -39.7118240000 48.8347860000 - H -45.9540280000 -38.8452050000 49.6731210000 - H -48.3036450000 -32.7053520000 46.4758200000 - H -49.7159860000 -32.3926660000 46.9223780000 - H -29.4765350000 -48.4058250000 61.2885180000 - H -30.7008920000 -48.8164370000 60.4984270000 - H -26.7984590000 -40.1146480000 37.5328130000 - H -27.9619150000 -39.7008350000 36.6570140000 - H -39.4396400000 -32.1763680000 58.8369950000 - H -38.1794060000 -32.9952550000 59.0190130000 - H -41.5861060000 -39.1714640000 62.0853270000 - H -42.3584520000 -37.9648650000 61.5959430000 - H -38.9897620000 -45.1926380000 61.7646150000 - H -38.3307670000 -43.8343890000 61.6515610000 - H -47.1450540000 -37.9561590000 55.6315300000 - H -46.0851600000 -38.2222690000 56.6792450000 - H -36.6504510000 -41.0976980000 53.6790730000 - H -38.0314440000 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57.9497960000 - H -47.2729160000 -36.1093920000 56.6744450000 - H -41.6895970000 -48.8490480000 60.0820170000 - H -40.9367660000 -48.3046630000 61.2773350000 - H -36.0925290000 -34.3906250000 59.8396600000 - H -35.6808900000 -35.7509060000 59.3180430000 - H -34.7672930000 -43.1258100000 56.7115680000 - H -36.2487730000 -43.3081760000 56.4588730000 - H -40.3925070000 -36.1404290000 49.2645370000 - H -40.5008810000 -37.5987300000 49.6563380000 - H -38.8460570000 -37.0580020000 53.9653730000 - H -40.1271070000 -36.6509080000 53.2688960000 - H -40.2702010000 -43.3326230000 60.7731020000 - H -40.3164450000 -41.8197240000 60.8029810000 - H -39.8941410000 -40.0965660000 49.3669950000 - H -41.1681830000 -40.1099650000 50.1846320000 - H -52.2631520000 -48.8383590000 32.3516750000 - H -53.1144730000 -47.8349220000 33.1001830000 - H -37.3251050000 -34.9433830000 49.1979980000 - H -38.5549280000 -34.2828140000 48.6122710000 - H -38.9504650000 -40.0481580000 39.0195420000 - H -39.8855970000 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H -49.7002520000 -30.6324480000 26.2423760000 - H -53.0440520000 -2.9678570000 30.2899170000 - H -53.1477390000 -3.4834930000 31.7095170000 - H -51.0183810000 -15.6423950000 27.1180920000 - H -51.7738280000 -14.4838030000 26.5025770000 - H -50.4678130000 -10.3570180000 14.1892010000 - H -51.2299440000 -9.1767030000 14.7530340000 - H -53.5672810000 -17.1319970000 29.0575940000 - H -52.7883500000 -16.7122050000 27.8292060000 - H -35.1569980000 -12.9975000000 20.6616720000 - H -33.7140900000 -13.3582760000 20.3792710000 - H -41.3373640000 -34.0938000000 22.7509870000 - H -40.4179100000 -35.2166730000 22.3201100000 - H -56.5098160000 -20.8621600000 21.4043530000 - H -55.1153440000 -20.7028000000 21.9717570000 - H -49.4760580000 -6.1655560000 30.2515510000 - H -48.9935700000 -6.8665210000 28.9994530000 - H -56.4642280000 -23.4778260000 25.7887930000 - H -57.2476360000 -24.6266400000 26.3874510000 - H -50.1102260000 -20.7099740000 26.8261890000 - H -49.0611900000 -20.7404040000 27.9172850000 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21.0599990000 - H -30.5461090000 -21.5702340000 21.9551210000 - H -46.4957760000 -25.4591380000 20.6630790000 - H -46.4338850000 -26.9628670000 20.4991760000 - H -47.5446470000 -15.7518610000 15.6697610000 - H -46.0511140000 -15.9916770000 15.7309260000 - H -51.6097740000 -58.2418840000 26.2042430000 - H -52.1549160000 -59.6443180000 26.3712600000 - H -31.1442480000 -15.6086880000 3.8697560000 - H -30.3847150000 -14.7243890000 4.8356860000 - H -55.8078760000 -5.5329680000 21.1960620000 - H -56.1709550000 -4.0837500000 20.9514450000 - H -47.2067280000 -17.2411930000 17.7094590000 - H -48.1725430000 -16.9137340000 18.8283290000 - H -57.0698220000 -4.6308510000 24.0848290000 - H -57.6329510000 -4.5299330000 22.6831890000 - H -46.8953590000 -19.4392230000 18.6213000000 - H -46.3070040000 -20.8340980000 18.6135910000 - H -63.1735980000 -23.9360780000 9.2547260000 - H -61.6964070000 -23.6701780000 9.4524660000 - H -56.9318680000 -10.2581710000 18.7518740000 - H -57.9128750000 -11.2419970000 19.3532100000 - H -59.3438870000 -29.1326750000 20.7474650000 - H -60.2804780000 -30.0394360000 21.5171900000 - H -33.7669690000 -23.2367200000 12.2301660000 - H -34.8867570000 -23.5097560000 13.2117050000 - H -50.6465270000 -8.5689690000 23.3559640000 - H -51.4004470000 -9.6820980000 22.6599450000 - H -49.5612560000 -30.2651820000 19.6766180000 - H -48.3856660000 -29.3894350000 20.0547090000 - H -61.0077320000 -13.0192120000 7.7252020000 - H -60.4061680000 -11.9245940000 8.5806720000 - H -62.4701670000 -23.0364620000 25.3766750000 - H -62.4565770000 -22.0422810000 26.5183030000 - H -48.5555850000 -27.9082810000 10.0703560000 - H -49.3620360000 -28.0560140000 8.7976780000 - H -53.0861810000 -19.4235100000 29.2765210000 - H -54.5047540000 -19.6578310000 28.8025600000 - H -48.7560350000 -24.3511370000 20.4053330000 - H -48.1937260000 -24.1889750000 21.8015450000 - H -41.4613660000 -17.9915710000 21.6666650000 - H -41.3055430000 -19.0767540000 22.7106920000 - H -49.1915110000 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-24.6386790000 22.2724300000 - H -0.6040550000 -12.2166550000 20.2781480000 - H -1.2117070000 -13.3020550000 19.4152670000 - H -3.3371790000 -19.9062580000 28.0985890000 - H -2.1181990000 -20.6214260000 27.5558940000 - H -58.9741560000 -31.0427780000 28.6526500000 - H -57.5941270000 -31.3883410000 28.1349620000 - H -60.6735140000 -12.2366780000 30.1269810000 - H -61.9341300000 -12.3405110000 29.2951380000 - H -49.8403050000 -5.8436390000 34.3523340000 - H -49.5358190000 -4.3821240000 34.1010290000 - H -58.6678300000 -20.3080230000 13.5300010000 - H -59.8755100000 -19.7402730000 12.8151130000 - H -57.4115770000 -17.9459100000 23.3695410000 - H -56.5906500000 -19.2084980000 23.2151210000 - H -50.7533580000 -17.7559480000 3.4923750000 - H -49.6897740000 -18.4710490000 4.2981760000 - H -30.1289970000 -21.0805100000 19.5943380000 - H -30.7293690000 -21.4146920000 18.2453490000 - H -54.0122750000 -14.2824950000 13.3206630000 - H -54.4134300000 -14.3301970000 14.7796670000 - H -62.0135320000 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-48.3678210000 -6.4300080000 26.6206220000 - H -62.3109870000 -25.5009920000 28.3703790000 - H -61.8448150000 -24.3322230000 27.5286210000 - H -53.7029290000 -6.3514130000 21.1843360000 - H -53.8356660000 -5.7927750000 19.7835510000 - H -53.9565050000 -16.1201220000 18.5843770000 - H -54.9284670000 -16.8753340000 19.4657620000 - H -32.0763860000 -17.6744680000 15.6723230000 - H -32.2143270000 -18.8013910000 16.6737770000 - H -52.8049480000 -25.4549370000 32.4599740000 - H -52.3000000000 -24.4880550000 31.4101830000 - H -51.4379560000 -13.0595840000 15.7912120000 - H -52.6179660000 -13.5673390000 14.9901770000 - H -56.2406630000 -19.5340210000 2.3044380000 - H -56.1365830000 -20.5611530000 1.1971610000 - H -46.9437470000 -57.9994690000 20.9572790000 - H -45.7691570000 -58.3886340000 20.0850490000 - H -59.6433280000 -23.0800000000 12.3915020000 - H -58.2320040000 -23.3956250000 11.9437960000 - H -52.9770680000 -33.3774420000 24.9612340000 - H -52.8503530000 -33.4745560000 26.4666940000 - H -59.6669830000 -18.1044670000 18.9913440000 - H -58.7529620000 -18.3315780000 20.1766210000 - H -60.7482290000 -28.0881850000 2.4540590000 - H -61.1322470000 -29.1551160000 1.4510210000 - H -56.1560030000 -16.8999860000 14.7936980000 - H -55.4432080000 -16.1072400000 13.7188150000 - H -23.9873030000 -24.4476970000 25.0653360000 - H -24.8859540000 -25.3870320000 24.2894680000 - H -56.8719140000 -15.4020500000 32.5638700000 - H -55.9634930000 -16.6072940000 32.6824080000 - H -59.3901980000 -22.8510170000 16.0836320000 - H -59.0096870000 -22.0818190000 17.3308050000 - H -50.6203040000 -17.6652490000 29.8909090000 - H -50.6010010000 -19.1317030000 30.2664560000 - H -54.3189120000 -29.4441580000 28.0816530000 - H -53.8093050000 -28.0748160000 28.4780110000 - H -3.4757110000 -23.9606360000 29.4129120000 - H -2.0611840000 -23.4255720000 29.3442320000 - H -59.1743890000 -21.2429560000 31.9860610000 - H -59.7891960000 -19.9223470000 31.5738710000 - H -56.5005500000 -22.8599360000 1.4672670000 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27.8872410000 - H -59.7266660000 -25.3409000000 30.4599790000 - H -60.2704920000 -24.6671970000 29.2180960000 - H -48.2601040000 -18.7330910000 30.2826160000 - H -47.4344300000 -19.1266640000 31.4889560000 - H -40.2068040000 -31.8317700000 2.2374080000 - H -39.7836150000 -30.7782280000 1.2359810000 - H -49.7400420000 -25.1773750000 23.3527490000 - H -48.7610430000 -24.2572040000 24.0504180000 - H -54.0447920000 -18.2988670000 17.8872200000 - H -53.1009400000 -19.0042140000 16.9366810000 - H -44.5723440000 -22.8367320000 20.6396710000 - H -45.9617030000 -23.3385970000 20.9708940000 - H -60.3511150000 -26.2572910000 26.6803940000 - H -59.3777150000 -26.7008010000 25.6090920000 - H -50.9265450000 -27.2607340000 24.5194020000 - H -52.1979190000 -27.9674690000 24.0998440000 - H -1.5878140000 -19.1910140000 12.0538220000 - H -2.4518370000 -18.4098020000 11.0868340000 - H -59.6518930000 -21.1055520000 35.7896990000 - H -58.9629960000 -20.2048670000 34.7866620000 - H -48.7508140000 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-14.8089880000 6.1822020000 - H -57.5918710000 -8.8775110000 61.1807410000 - H -58.6023440000 -8.2087270000 62.0882460000 - H -50.2424550000 -7.4750510000 1.7361970000 - H -50.4587610000 -6.9528370000 0.3317760000 - H -50.1007960000 -9.1506630000 3.1644250000 - H -51.5791970000 -9.0682850000 2.8490870000 - H -54.2349220000 -24.9093570000 20.6224690000 - H -54.4083310000 -26.2673140000 19.9761120000 - H -59.7194070000 -61.6002710000 61.8006290000 - H -58.8355210000 -62.5859470000 62.5348530000 - H -57.1431980000 -2.0492900000 62.0322320000 - H -57.5181440000 -3.2530110000 62.8703050000 - H -53.9052980000 -4.8217480000 12.1363420000 - H -53.6763780000 -5.7006080000 13.3475790000 - H -31.5393570000 -58.2610220000 6.5910180000 - H -32.2259700000 -57.4506160000 7.6697680000 - H -48.0664700000 -14.8014840000 0.8802700000 - H -47.7736670000 -14.1352290000 2.2077740000 - H -51.8157320000 -13.4821620000 3.4901070000 - H -52.6369940000 -13.3704600000 4.7569720000 - H -38.4433120000 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5.8632630000 - H -35.1236390000 -16.6701480000 4.7849530000 - H -54.3681750000 -17.4140770000 21.9763600000 - H -55.5825790000 -16.5101560000 21.9830630000 - H -54.6349420000 -1.4705830000 5.7774220000 - H -53.3016690000 -1.7777410000 5.1294010000 - H -2.3273440000 -9.3407260000 10.2966360000 - H -3.7656320000 -9.7972700000 10.1750210000 - H -57.5672660000 -9.9205380000 5.2090050000 - H -56.7706610000 -9.5294960000 3.9824640000 - H -50.2096450000 -20.1695820000 24.4939310000 - H -51.5775720000 -20.1376310000 25.1417340000 - H -52.1244820000 -8.1806630000 9.2583260000 - H -51.5902420000 -6.9199720000 8.6124610000 - H -46.5837410000 -31.9097770000 11.8215940000 - H -47.2927740000 -30.5887370000 12.0314050000 - H -0.7337250000 -7.2739750000 8.5098300000 - H -1.2975840000 -7.3252120000 9.9138720000 - H -50.0446390000 -11.1635920000 6.9422510000 - H -51.0296640000 -10.3489750000 7.7534360000 - H -45.0248220000 -12.8109650000 62.5872780000 - H -45.5416650000 -14.2326860000 62.5283160000 - H 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17.6257500000 - H -53.2025390000 -11.6903220000 22.7882020000 - H -54.0720770000 -10.7407030000 21.9919480000 - H -34.3587380000 -5.1329630000 19.2519830000 - H -34.6055840000 -5.1066330000 17.7585750000 - H -49.0357780000 -1.0422670000 17.9917930000 - H -48.5538460000 -0.0386320000 16.9659510000 - H -52.9787480000 -20.9550780000 21.1820650000 - H -53.4496930000 -22.2976630000 21.6993370000 - H -48.8113600000 -12.2963040000 30.6209190000 - H -48.5198050000 -12.1167960000 32.0955940000 - H -51.9570340000 -8.0121440000 30.1118850000 - H -50.4490640000 -8.1425440000 30.1421480000 - H -49.4862090000 -6.0152960000 14.8575740000 - H -48.6692620000 -7.0457540000 14.1074750000 - H -55.0966810000 -11.1421630000 23.9589970000 - H -54.9729810000 -11.1945740000 25.4669250000 - H -49.4007710000 -0.8319260000 28.1971940000 - H -50.6984540000 -0.9147660000 27.4219180000 - H -26.9126970000 -8.7118270000 29.2770720000 - H -26.8999230000 -8.6174730000 30.7879750000 - H -60.6415240000 -10.4888560000 26.8695890000 - H -60.1421590000 -11.5723910000 27.8015130000 - H -48.5121280000 -3.7504800000 10.1329090000 - H -48.0899380000 -3.1201990000 8.8227950000 - H -53.0614570000 -11.2342690000 35.9636570000 - H -51.9729740000 -11.5050200000 36.9804130000 - H -51.5863850000 -11.8099540000 19.7665400000 - H -51.4281190000 -12.2474230000 18.3258920000 - H -55.0943300000 -2.5523740000 29.7253840000 - H -55.3829130000 -3.1240440000 31.0971750000 - H -53.9730500000 -27.9943230000 18.6047420000 - H -53.0805550000 -28.1498510000 19.8176560000 - H -52.7517300000 -5.1745380000 26.4986110000 - H -51.4155140000 -5.5142300000 27.1239360000 - H -47.7712320000 -18.0387590000 10.1515590000 - H -47.5541570000 -17.7258100000 11.6167670000 - H -34.1239410000 -18.6166460000 9.2711730000 - H -34.7420860000 -19.9916530000 9.1327950000 - H -46.7934780000 -21.4802420000 2.0337550000 - H -46.3926110000 -22.1584410000 3.3265230000 - H -38.9154460000 -28.9133440000 29.1499550000 - H -40.0727010000 -28.6665280000 30.0942730000 - H -32.0802260000 -13.2948790000 3.4553900000 - H -32.7837390000 -13.0059440000 2.1463900000 - H -40.9939490000 -22.3465350000 5.8632030000 - H -40.0433420000 -21.2368230000 5.4672480000 - H -43.9042460000 -8.0307400000 4.0510130000 - H -44.3154130000 -8.0345720000 5.5080040000 - H -35.2705910000 -23.7055640000 -0.2825960000 - H -35.8919250000 -22.4045020000 0.1790060000 - H -27.2747620000 -1.8812260000 6.6603050000 - H -26.2751070000 -2.5092410000 5.7125810000 - H -37.8352750000 -35.4418060000 4.3183440000 - H -38.6081720000 -34.5647670000 3.3564030000 - H -45.0008250000 -25.7011360000 8.1117880000 - H -44.3170640000 -24.3853350000 7.8067770000 - H -32.9707960000 -15.9754410000 4.2815020000 - H -33.6528170000 -14.6599850000 4.5918510000 - H -46.1412240000 -14.6965780000 10.2157520000 - H -46.1109780000 -16.2098570000 10.2468740000 - H -37.6628810000 -26.4058050000 11.8372910000 - H -38.8693880000 -26.7602440000 10.9943140000 - H -39.7847780000 -21.3822680000 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8.6212030000 - H -44.8798510000 -24.8542570000 11.7823200000 - H -45.2270130000 -25.3612960000 10.3987430000 - H -31.7633390000 -18.5429810000 22.6038270000 - H -33.1702900000 -19.0009000000 22.2833680000 - H -35.2695270000 -2.1444790000 15.9585350000 - H -34.0937050000 -1.6318680000 15.1544410000 - H -40.0066060000 -31.9967790000 9.3088280000 - H -40.3301010000 -30.6336280000 8.7351860000 - H -38.6176120000 -2.4107270000 30.9234880000 - H -38.3823150000 -3.5291840000 31.9162540000 - H -39.7653510000 -26.9263940000 61.7042010000 - H -39.9967630000 -27.0536520000 63.1948880000 - H -37.9161320000 -29.0269850000 2.7795680000 - H -38.6762890000 -30.3132380000 3.0237210000 - H -32.4560600000 -9.8872550000 8.6700310000 - H -31.2350460000 -10.6229180000 8.1603070000 - H -56.5165880000 -25.5437450000 20.3983460000 - H -57.6720750000 -25.0886490000 19.5325330000 - H -46.3436130000 -18.1836930000 38.5293250000 - H -45.8176530000 -19.5392250000 38.1076670000 - H -35.5654420000 -34.7554130000 7.3726040000 - H -35.8524800000 -33.8117540000 6.2241220000 - H -31.8101890000 -9.8122850000 62.9468560000 - H -32.7303360000 -10.3791300000 61.8867100000 - H -37.5203890000 -29.7794440000 10.5430380000 - H -36.9072990000 -28.5741750000 9.8623450000 - H -40.8352330000 -28.3673520000 9.4888540000 - H -39.3553510000 -28.4433860000 9.1789130000 - H -33.4838770000 -25.5612560000 10.5336950000 - H -34.6107240000 -26.0181450000 11.4355630000 - H -42.1494990000 -20.2635470000 3.1864360000 - H -41.1773920000 -19.6321070000 2.2126870000 - H -45.5571270000 -28.4716380000 9.5563230000 - H -46.9196350000 -28.5744590000 8.9044830000 - H -48.5736790000 -26.3007540000 3.4666510000 - H -47.7018930000 -25.1362540000 3.0473370000 - H -38.3699520000 -36.0942570000 13.4547830000 - H -38.2814220000 -34.5845290000 13.5239140000 - H -58.1704280000 -16.2349770000 11.7489970000 - H -57.3767150000 -16.8719870000 12.8697720000 - H -42.7033930000 -21.2361200000 10.1770820000 - H -42.4132700000 -21.2257670000 11.6628870000 - H -44.6950030000 -17.8936720000 29.0847860000 - H -44.1513840000 -16.5916860000 28.5359650000 - H -42.2671370000 -3.9751120000 6.2181410000 - H -41.9784980000 -5.1215100000 5.2724380000 - H -34.1609550000 -23.3513990000 5.9748620000 - H -33.1343320000 -22.2451560000 5.8558480000 - H -40.9995450000 -35.2285360000 0.4126750000 - H -41.7121000000 -33.9655900000 0.8475640000 - H -30.4728130000 -18.3986300000 7.8504940000 - H -31.1535470000 -17.8458240000 9.0845540000 - H -0.6550720000 -19.4096420000 7.5267680000 - H -2.0258060000 -19.6056160000 6.9147420000 - H -40.7917210000 -34.7539490000 4.4015460000 - H -41.6728950000 -34.2971010000 5.5446630000 - H -32.2467310000 -22.5786750000 3.3400380000 - H -31.8966790000 -24.0512830000 3.3680100000 - H -35.5363630000 -27.6112270000 28.1930630000 - H -35.6464090000 -26.5033450000 29.2189210000 - H -46.7470380000 -26.6570520000 7.8947860000 - H -46.1886440000 -26.9374520000 6.5158490000 - H -39.9204700000 -30.6907760000 13.9454940000 - H -40.8090790000 -31.1794200000 15.0695470000 - H -33.3953740000 -14.1072810000 0.2857340000 - H -31.9557240000 -14.3449130000 0.6892640000 - H -46.2759120000 -15.5373670000 8.1361800000 - H -46.2760670000 -16.2155020000 6.7826560000 - H -39.9562800000 -23.3119740000 24.7560370000 - H -39.6110810000 -23.9617000000 23.4329380000 - H -38.4020160000 -2.5645790000 11.4831940000 - H -38.7602650000 -2.8654940000 10.0434010000 - H -42.8507660000 -24.9548210000 9.8879900000 - H -42.3289240000 -23.5338190000 9.8698290000 - H -40.4284680000 -17.1930360000 31.0650690000 - H -41.3292400000 -17.7240670000 32.1598340000 - H -33.0785390000 -7.6940300000 13.7205370000 - H -33.0989350000 -8.2293350000 15.1364920000 - H -33.0308480000 -26.7972370000 6.3933300000 - H -33.9122670000 -27.3341970000 7.5008810000 - H -46.5455820000 -25.8122820000 18.3649520000 - H -47.6017090000 -26.4810140000 17.5109690000 - H -33.9638200000 -28.1048200000 13.2071130000 - H -34.6913550000 -26.9785040000 13.9099640000 - H -42.0555900000 -32.8110320000 2.6664970000 - H -42.2348100000 -31.8791700000 3.8460770000 - H -39.6963330000 -25.4468360000 8.4624930000 - H -40.4833640000 -26.4606190000 7.6595480000 - H -60.7762610000 -16.5534060000 16.5423630000 - H -61.2425490000 -16.3830420000 15.1121720000 - H -41.7423880000 -4.9473990000 61.6505890000 - H -40.8510040000 -5.2768190000 60.4721100000 - H -45.7837090000 -31.3553940000 7.8674370000 - H -45.1212620000 -30.0004860000 7.7359670000 - H -36.1683120000 -20.9330770000 10.4726200000 - H -35.5048170000 -22.0964340000 9.7667370000 - H -38.6591220000 -33.5688000000 8.5257940000 - H -37.5558170000 -33.3400690000 9.5368800000 - H -42.2950170000 -26.9217420000 6.6351800000 - H -42.7020710000 -25.9459090000 7.7186700000 - H -30.2341600000 -19.6039120000 3.1853510000 - H -28.7954650000 -19.1592100000 3.0294880000 - H -45.3729300000 -63.0327810000 1.7287160000 - H -45.4159910000 -62.0029640000 2.8375530000 - H -36.7152260000 -11.3813290000 8.9067140000 - H -37.7015650000 -12.5090200000 8.6891280000 - H -35.7919060000 -23.0786480000 15.1129420000 - H -36.1113260000 -21.9279800000 14.1824420000 - H -39.2307670000 -24.9441780000 19.3023060000 - H -39.1308310000 -26.2941910000 19.9800750000 - H -36.0213200000 -61.6556940000 6.5280250000 - H -36.7829500000 -62.1087930000 5.3006230000 - H -40.9087260000 -6.3713540000 2.9691120000 - H -40.4212620000 -6.5754860000 4.3877740000 - H -39.0931680000 -21.5726120000 16.2181390000 - H -38.4421070000 -22.3703440000 15.1083470000 - H -44.4351680000 -20.0261250000 21.3341380000 - H -44.9720880000 -20.2119010000 19.9308920000 - H -39.0251700000 -6.4545950000 62.2315800000 - H -38.8474510000 -5.1152530000 61.5485900000 - H -37.0494090000 -19.0339850000 2.4483910000 - H -36.2306630000 -18.1887460000 1.4959620000 - H -42.5687130000 -15.5105180000 30.1921070000 - H -42.0380660000 -15.6237820000 28.7787840000 - H -32.8833660000 -35.4782680000 10.1682230000 - H -32.5204450000 -34.5270480000 9.0477930000 - H -39.6816700000 -26.7229410000 28.8216700000 - H -40.2060860000 -25.3041700000 28.7586490000 - H -31.7616280000 -28.8397810000 13.9981620000 - H -32.4015360000 -29.7825150000 13.0013340000 - H -35.8683410000 -22.7806560000 4.7185850000 - H -37.0204090000 -22.8661500000 5.6970160000 - H -48.1767790000 -29.5891800000 3.6140920000 - H -46.8530200000 -28.9112840000 3.8969600000 - H -36.5072730000 -26.9938280000 7.0408630000 - H -37.8357350000 -26.9508920000 6.3161280000 - H -40.0950830000 -28.4482960000 5.3490730000 - H -39.0959550000 -28.3083380000 4.2203340000 - H -42.2951760000 -31.7094820000 9.2127280000 - H -43.6185280000 -31.2684740000 8.6243850000 - H -46.3721800000 -32.8106760000 28.9056770000 - H -45.0177360000 -32.3004520000 29.3495760000 - H -47.2295810000 -24.7407290000 6.5031120000 - H -48.0320750000 -24.6681150000 5.2214630000 - H -49.0543520000 -17.5027650000 2.0832230000 - H -47.8789600000 -16.7895630000 1.4494310000 - H -42.7325510000 -13.2969920000 32.9100770000 - H -42.8414610000 -12.9593760000 34.3818270000 - H -39.8068190000 -20.2213650000 8.3144480000 - H -39.0526940000 -20.5720230000 9.5794500000 - H -36.2167840000 -12.7361880000 13.5301490000 - H -35.3801180000 -12.4984700000 12.2910470000 - H -44.6591530000 -25.6809660000 14.0703390000 - H -43.2947800000 -25.8517790000 13.4369330000 - H -47.6004570000 -22.5081160000 5.4317890000 - H -46.8775220000 -21.1992170000 5.6685280000 - H -39.2688330000 -24.0170160000 11.0359500000 - H -38.3033560000 -22.8888780000 10.7409010000 - H -1.6854750000 -13.2190790000 11.1293750000 - H -3.0000940000 -12.7930560000 11.7475780000 - H -61.6310430000 -14.4900720000 11.2373100000 - H -60.1673310000 -14.6343090000 11.5959700000 - H -47.9982430000 -21.6357210000 14.2661060000 - H -48.2562990000 -22.6989860000 15.3124190000 - H -44.7001890000 -17.9368970000 8.0597650000 - H -45.5662410000 -18.4863700000 6.9462450000 - H -51.6284680000 -21.1119040000 8.3003550000 - H -50.5243780000 -20.7769230000 7.3202180000 - H -42.5664850000 -29.3507380000 14.2963060000 - H -42.2103100000 -29.6379840000 12.8532110000 - H -43.1218300000 -22.5178700000 13.8804360000 - H -42.7106090000 -23.8672790000 13.3309940000 - H -60.8867940000 -25.4329210000 13.2871240000 - H -61.1136610000 -25.3157750000 14.7793390000 - H -46.7914670000 -21.6189000000 9.2265430000 - H -46.6906720000 -22.4336060000 7.9545410000 - H -43.5052600000 -17.5666120000 -0.0958100000 - H -44.6921410000 -17.5798900000 0.8438880000 - H -43.3481980000 -22.3477490000 8.5332020000 - H -42.0392300000 -21.8255840000 7.9801720000 - H -39.8830230000 -9.8659880000 15.4748810000 - H -39.9198780000 -11.3544100000 15.7489910000 - H -37.7464160000 -62.6236580000 14.1500870000 - H -36.4462410000 -62.8583140000 13.4109130000 - H -29.1435920000 -20.9409090000 6.9942630000 - H -29.6851660000 -21.5506860000 5.7188160000 - H -46.5628050000 -27.9499230000 0.8523320000 - H -47.2698920000 -29.2873980000 0.9078700000 - H -38.7360440000 -23.4072230000 17.2788290000 - H -37.9698970000 -24.6883860000 17.5308890000 - H -54.4533830000 -30.6388430000 8.1487160000 - H -53.1249390000 -31.3282670000 8.3763690000 - H -6.4248280000 -25.3294000000 6.4342950000 - H -5.8160660000 -25.5962970000 7.7944680000 - H -42.9087220000 -23.6415340000 62.8969700000 - H -41.8736520000 -24.7463060000 62.8950220000 - H -40.7160230000 -25.6338140000 12.3153450000 - H -40.8119980000 -25.2805880000 10.8463610000 - H -32.8573160000 -27.5497510000 16.3905210000 - H -31.7639290000 -28.5967540000 16.3768900000 - H -50.4423360000 -14.9581960000 3.9152910000 - H -49.5779980000 -16.1542820000 4.2532180000 - H -36.9017840000 -9.2961600000 4.3846210000 - H -38.1685710000 -9.6278510000 5.1443110000 - H -40.5018310000 -19.9441200000 13.5462130000 - H -40.8640420000 -19.3321070000 14.8826780000 - H -47.3188980000 -29.6453890000 27.1054880000 - H -46.9212420000 -30.7441620000 28.0680170000 - H -34.9981300000 -17.8930620000 29.7614300000 - H -36.1973740000 -17.9248280000 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15.6993300000 - H -40.9785320000 -23.4458820000 14.5593230000 - H -50.0142050000 -22.9729600000 27.0755720000 - H -49.4863070000 -24.3900670000 27.0046650000 - H -38.7918690000 -25.5693110000 25.4594910000 - H -39.3221950000 -26.2422480000 26.7076120000 - H -41.5153950000 -21.7814570000 25.7244600000 - H -40.1392930000 -21.3784140000 26.2100470000 - H -38.1188950000 -28.3492190000 20.8088870000 - H -37.1019150000 -28.7523950000 21.8553550000 - H -43.3585020000 -28.0970270000 10.8671000000 - H -42.6633790000 -26.9890770000 11.6294290000 - H -47.0614950000 -31.1770550000 18.9335130000 - H -45.8746530000 -31.1716170000 19.8733380000 - H -40.0637290000 -24.7695320000 21.3474820000 - H -41.3333590000 -24.6677900000 22.1657630000 - H -39.5694280000 -27.6805740000 24.3216840000 - H -39.2822100000 -28.2820380000 22.9624040000 - H -33.6568560000 -28.3498210000 29.1711050000 - H -33.1191430000 -29.4925230000 30.0059660000 - H -30.9337210000 -20.8637830000 27.2945500000 - H -30.1195440000 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19.5955590000 - H -41.4846610000 -21.2814310000 20.4291470000 - H -44.0789950000 -23.0262040000 3.9841030000 - H -42.8639590000 -23.5516590000 4.7185960000 - H -45.8060140000 -19.8934800000 4.8502960000 - H -44.3545270000 -19.9703270000 5.2735850000 - H -56.6844650000 -57.4444390000 12.2645760000 - H -57.5879570000 -56.2408360000 12.1004530000 - H -42.5565630000 -2.6084940000 13.0691320000 - H -42.3007150000 -3.9678930000 13.6843330000 - H -40.8603960000 -8.7470450000 3.3120370000 - H -41.0335570000 -9.4523000000 1.9836820000 - H -32.2199830000 -2.6773190000 3.0629140000 - H -30.7853220000 -2.5717850000 3.5346200000 - H -32.7619150000 -5.3567660000 12.3003510000 - H -32.3079510000 -5.0577300000 13.7132870000 - H -39.4666030000 -22.2084650000 12.7919680000 - H -40.9325140000 -22.2160630000 13.1700430000 - H -32.6358700000 -63.1465680000 7.1695030000 - H -31.9917700000 -62.4072440000 8.3229470000 - H -34.1118910000 -36.8776660000 15.8761690000 - H -35.0379740000 -37.9657090000 16.3765960000 - H -41.3396150000 -11.8480680000 26.5440890000 - H -41.7133750000 -11.9873420000 25.0836780000 - H -38.1579470000 -3.8661760000 23.5383870000 - H -38.0694780000 -5.0865040000 24.4299400000 - H -39.1166890000 -5.2302530000 3.3390450000 - H -37.8554760000 -4.9695030000 4.1348140000 - H -61.4857490000 -60.8222840000 6.9764960000 - H -62.6703200000 -59.8952410000 6.8053830000 - H -34.2465800000 -1.1293140000 13.0658630000 - H -32.8396800000 -1.4634220000 12.6176470000 - H -49.3451350000 -6.4548870000 3.6071230000 - H -49.2285720000 -6.0507220000 5.0614130000 - H -34.4954330000 -7.7868770000 6.0832860000 - H -35.9215690000 -7.9747110000 6.5552490000 - H -45.4525050000 -9.5098890000 2.5649450000 - H -45.0746540000 -10.7772670000 3.3017470000 - H -36.1246810000 -13.4988540000 10.1281450000 - H -36.9081080000 -14.4409230000 11.0173270000 - H -50.2661860000 -18.2022270000 6.5256340000 - H -50.6320310000 -16.8049460000 6.9791280000 - H -38.6146390000 -2.4812910000 20.2999340000 - H -38.7077490000 -1.8153770000 21.6563200000 - H -34.0007580000 -6.0974840000 10.9707650000 - H -34.2828780000 -6.6509500000 9.5901930000 - H -31.8198240000 -3.1922650000 6.0330000000 - H -32.8431110000 -2.8289340000 4.9781210000 - H -30.5404460000 -9.1594600000 2.0964030000 - H -30.5130350000 -10.6722860000 2.0463800000 - H -41.1120990000 -11.4040020000 9.1024520000 - H -41.0354650000 -10.6799990000 7.7751080000 - H -43.4416750000 -9.0675200000 15.2628970000 - H -44.6037640000 -8.2928500000 14.6786630000 - H -49.8347370000 -13.2004570000 9.9851070000 - H -49.7150240000 -11.7974110000 9.4292040000 - H -30.1791960000 -29.8738300000 14.9863530000 - H -29.8684600000 -28.4015760000 15.1531050000 - H -30.2930670000 -14.0363730000 8.9532240000 - H -29.0025100000 -13.4232280000 8.4528100000 - H -37.5132210000 -7.8371750000 0.9817720000 - H -38.6713770000 -8.5893270000 0.3614200000 - H -38.8629580000 -19.9229910000 17.6394550000 - H -38.9540180000 -19.2657750000 16.2786950000 - H 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5.5200040000 - H -41.0817000000 -32.5641090000 7.2803620000 - H -42.4707090000 -32.5243910000 6.6795530000 - H -34.9131590000 -9.2183190000 11.6673580000 - H -33.8121700000 -8.3597580000 11.0820440000 - H -34.0649880000 -11.5797600000 14.4313870000 - H -33.5835230000 -11.8769090000 15.8355910000 - H -45.0736940000 -8.0222330000 1.7126700000 - H -45.5439960000 -6.6570600000 2.1676590000 - H -46.6762430000 -4.8890600000 9.4083340000 - H -45.2841050000 -4.9893190000 9.9946730000 - H -36.8887590000 -13.4771930000 34.3354020000 - H -36.4836040000 -14.9343940000 34.2697580000 - H -31.9931480000 -60.9932600000 6.4132450000 - H -30.6764980000 -60.6204100000 5.7657030000 - H -30.3469500000 -13.4465190000 16.0017640000 - H -30.2312170000 -12.3662300000 17.0560300000 - H -45.0729900000 -17.7600430000 26.5171740000 - H -45.0100880000 -16.4383940000 25.7815220000 - H -39.5367670000 -15.5359620000 3.9200920000 - H -40.1583590000 -16.7349450000 3.2360170000 - H -43.3061030000 -3.7648360000 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11.6402660000 - H -46.0563430000 -9.6889930000 6.1958010000 - H -46.2408460000 -9.0635260000 4.8295490000 - H -43.0404320000 -16.9166180000 59.1917020000 - H -42.7537300000 -16.0090240000 58.0144290000 - H -37.0963340000 -59.9028880000 1.5269510000 - H -35.9684400000 -60.9126560000 1.5378360000 - H -51.2146530000 -15.9948390000 33.4571650000 - H -50.9278620000 -14.7800190000 34.3138200000 - H -49.2320140000 -9.2408170000 7.9264140000 - H -49.5370700000 -7.9391520000 8.6366980000 - H -37.1522970000 0.2085460000 22.3778530000 - H -36.3150280000 -0.9821530000 22.7939190000 - H -45.4685520000 -9.8084180000 10.6434290000 - H -44.2501160000 -10.5954100000 11.0769630000 - H -28.8803000000 -12.4742230000 2.8073930000 - H -29.0794660000 -11.1262920000 3.4671740000 - H -43.4136850000 -11.1280510000 32.1464650000 - H -43.4710240000 -12.2954950000 31.1843420000 - H -27.5521600000 -12.3670330000 62.5042810000 - H -28.8390480000 -12.9663160000 61.9782830000 - H -42.5073040000 -5.2693480000 11.0646080000 - H -41.2339580000 -6.0696200000 11.2379570000 - H -49.8601060000 -14.9965960000 6.3922310000 - H -48.7729440000 -15.4380790000 7.3488220000 - H -44.7524370000 -14.1949640000 25.6347950000 - H -44.8512660000 -14.5730900000 27.0973780000 - H -46.5604360000 -12.2143800000 6.1889370000 - H -46.5238510000 -11.7815290000 7.6391770000 - H -38.3602870000 -32.1013660000 20.8714670000 - H -37.1791380000 -32.4902040000 20.0079940000 - H -40.3322420000 -1.1337820000 61.9042630000 - H -40.8894680000 -2.4322460000 62.4477560000 - H -31.1688980000 -3.4243660000 14.4004450000 - H -32.6085600000 -2.9563550000 14.4157940000 - H -37.7516810000 -6.1398890000 12.1271270000 - H -37.2842730000 -5.3934080000 13.3584640000 - H -37.5689840000 -4.1857940000 2.1464860000 - H -36.3660260000 -3.4301100000 1.6232940000 - H -48.9115680000 -1.2634490000 62.0333450000 - H -48.6752920000 -2.1004580000 60.7941980000 - H -43.6710750000 -31.8930040000 15.3473870000 - H -42.7791160000 -31.4389950000 16.4832480000 - H -54.3169090000 -4.9244600000 16.3160480000 - H -53.5426800000 -3.8504340000 15.5819290000 - H -40.7166580000 -2.9617310000 4.4496720000 - H -39.2709370000 -2.6799610000 4.0998270000 - H -50.0023390000 -26.2103170000 6.5527560000 - H -50.5066850000 -26.0014330000 5.1407010000 - H -49.0705640000 -29.5433570000 5.7979310000 - H -49.6841700000 -28.2645590000 5.2687250000 - H -44.5883620000 -10.9508020000 7.0895050000 - H -43.4445840000 -11.1832800000 8.0536730000 - H -42.8481660000 -13.3302230000 9.0978220000 - H -42.3903990000 -12.8458750000 10.4571430000 - H -42.9296320000 -11.2231150000 3.6284400000 - H -42.9453440000 -11.7923660000 2.2257280000 - H -39.2340360000 -9.4609130000 9.7081340000 - H -39.7263610000 -8.3472210000 8.8085790000 - H -45.1169630000 -3.3062200000 4.9888280000 - H -43.7914920000 -3.7366890000 4.3974580000 - H -37.4672380000 -13.2931640000 29.0161970000 - H -38.0056800000 -14.4930940000 28.2664340000 - H -61.3369570000 -2.8855910000 8.7319910000 - H -62.2723450000 -2.0433180000 9.5731330000 - H -35.7922480000 -5.0897550000 8.2635400000 - H -35.3788280000 -6.4216890000 7.6745320000 - H -44.5997610000 -21.9200210000 10.6765930000 - H -45.6834310000 -22.9678580000 10.8165580000 - H -34.4959790000 -4.0763140000 4.0364470000 - H -33.2689400000 -4.5850320000 3.3101730000 - H -39.4234670000 -12.2720140000 27.5700800000 - H -38.6317220000 -11.8819870000 26.3400740000 - H -39.0388520000 -59.1312180000 5.6317540000 - H -37.9680770000 -58.0851950000 5.4055380000 - H -36.5493970000 -8.1342000000 13.9900660000 - H -35.6733980000 -7.6768350000 15.1369480000 - H -37.2179150000 -14.8341260000 13.8086690000 - H -37.6606840000 -13.8008250000 14.8226420000 - H -43.2688520000 -10.9340260000 27.1225280000 - H -44.0575950000 -11.5236640000 28.2723570000 - H -42.0574410000 -7.7715930000 8.2893640000 - H -41.2836510000 -6.7015470000 9.0297340000 - H -35.5570140000 -17.8565400000 19.3163130000 - H -35.5167980000 -18.7437760000 20.5423180000 - H -39.1351570000 -11.0861760000 3.4642590000 - H -40.3016810000 -10.8103540000 4.3889430000 - H -46.4643210000 -1.0336210000 5.7229970000 - H -45.6466610000 -2.0088160000 6.5429500000 - H -36.2398290000 -12.6546100000 16.5358930000 - H -37.7388950000 -12.4687290000 16.6366220000 - H -40.1117060000 -16.6231520000 28.2580700000 - H -39.7818010000 -15.6574780000 29.3763410000 - H -44.1152650000 -1.6244460000 4.1468520000 - H -43.1425450000 -0.6196780000 3.5670650000 - H -39.3169840000 -30.0509730000 25.9956620000 - H -39.8982500000 -29.5775760000 24.6803970000 - H -43.9769280000 -5.1823380000 7.2471930000 - H -43.1957330000 -5.5948020000 8.4766260000 - H -29.7228520000 -6.9350480000 15.5994780000 - H -30.1269280000 -7.6528270000 14.3292760000 - H -28.5593350000 -21.5542450000 28.7474310000 - H -29.3542620000 -22.6012350000 29.4982960000 - H -34.6851640000 -8.7256980000 26.8073310000 - H -34.2356810000 -7.7229650000 27.8486700000 - H -29.4489230000 -9.6943350000 21.4863750000 - H -29.9941360000 -9.6757670000 22.8985690000 - H -32.0169130000 -62.3898170000 19.7806720000 - H -33.0088460000 -62.0230800000 20.8639380000 - H -33.9705520000 -19.2345200000 6.9192350000 - H -34.1537110000 -18.3020050000 5.7407770000 - H -34.7954890000 -8.7094630000 24.6057310000 - H -34.1997890000 -9.9975150000 25.1329480000 - H -31.7066720000 -3.1642990000 8.5302750000 - H -31.8690240000 -4.1383690000 9.6777610000 - H -42.9966660000 -10.9925990000 19.2183700000 - H -43.0549400000 -9.7169620000 18.4051970000 - H -33.8471670000 -14.3527760000 31.8384090000 - H -35.1696430000 -14.1820000000 31.1216180000 - H -47.6958510000 -3.1506880000 19.9931380000 - H -46.5595710000 -3.7865220000 20.7654590000 - H -41.0728950000 -18.0046950000 19.2078880000 - H -39.6553410000 -18.3113730000 19.6419200000 - H -33.4606110000 -9.9169080000 29.8460290000 - H -34.4605100000 -9.8135640000 28.7140320000 - H -26.7900340000 -16.3435120000 30.3777490000 - H -27.8731410000 -15.6663480000 31.1902900000 - H -36.4421670000 -7.0931260000 24.3666010000 - H -36.1484790000 -7.5770400000 22.9625110000 - H -28.4585400000 -5.8062240000 28.4563680000 - H -28.9268030000 -5.5719250000 27.0359010000 - H -35.6846310000 -4.8620640000 21.3572330000 - H -35.1811200000 -3.6592890000 20.5880110000 - H -39.2188710000 -28.3075480000 19.0238270000 - H -37.7785330000 -27.9526430000 18.7215610000 - H -54.4304440000 -4.6121350000 23.6006080000 - H -53.4505110000 -5.7102450000 23.2459530000 - H -48.2121140000 -13.7892230000 15.0432390000 - H -49.5340630000 -14.5085370000 15.2073520000 - H -31.6044610000 -8.9337810000 29.5464070000 - H -32.2557810000 -8.2278370000 30.7165870000 - H -44.2390970000 -18.4303850000 24.5854370000 - H -42.8746780000 -18.2159940000 23.9655240000 - H -53.1827820000 -1.7746910000 28.2198880000 - H -53.5799450000 -0.7386540000 29.2498320000 - H -25.0756910000 -8.7558530000 33.1331090000 - H -23.9978120000 -9.4753280000 33.9156870000 - H -44.7305080000 -60.0719670000 20.8495360000 - H 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- H -38.7651010000 -8.5001710000 17.6657120000 - H -37.0073870000 -33.9363740000 25.2021430000 - H -35.5942820000 -33.4458190000 25.4353520000 - H -34.5972320000 -6.5412590000 31.3434360000 - H -35.8587320000 -7.0816910000 30.7043370000 - H -53.4565640000 -8.8550510000 14.7692470000 - H -52.8963800000 -9.0987200000 13.3840710000 - H -26.4499690000 -13.6911110000 24.4544840000 - H -27.5743190000 -13.0336070000 23.6828490000 - H -34.0295230000 -5.9090850000 15.2442510000 - H -33.5175550000 -4.5201300000 15.5614060000 - H -46.2541260000 -7.2806970000 9.4655280000 - H -46.8552420000 -8.5918430000 9.0056880000 - H -42.0423640000 -20.5232540000 5.5546270000 - H -42.2365280000 -19.0318540000 5.3816550000 - H -45.1469200000 -1.4957920000 12.7216640000 - H -44.0390890000 -0.7373420000 12.0221220000 - H -41.7885240000 -2.7450860000 20.4103440000 - H -40.7898700000 -2.9894820000 21.5215840000 - H -38.7978130000 -3.9438510000 13.0752650000 - H -40.1835340000 -3.3344990000 13.0942930000 - H 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48.9588540000 - H -42.8808460000 -12.7401660000 49.0417320000 - H -50.2905700000 -23.8945630000 37.3125450000 - H -49.4877230000 -23.3514430000 38.4754520000 - H -58.9930910000 -16.5635230000 31.8789800000 - H -60.4267240000 -16.3065790000 31.4659760000 - H -50.5243390000 -59.2537320000 35.1245200000 - H -50.1146790000 -57.8089620000 35.3161300000 - H -62.2876270000 -19.0512440000 33.0351230000 - H -61.0784630000 -19.6044040000 33.7588840000 - H -60.7404020000 -26.9806780000 58.4957060000 - H -59.9449220000 -26.1539880000 59.4834770000 - H -54.6360090000 -18.4676830000 33.1317470000 - H -54.3137660000 -17.5391400000 34.2832080000 - H -45.4292380000 -26.5175170000 41.9395240000 - H -45.4721220000 -27.8282190000 41.1831400000 - H -58.0676100000 -15.0767990000 49.2994420000 - H -57.8348910000 -14.8551170000 50.7788320000 - H -50.4070850000 -30.4188700000 62.7118290000 - H -51.5114850000 -29.4875440000 63.1644070000 - H -55.3512100000 -14.8551140000 60.9060880000 - H -54.1414050000 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55.9305480000 - H -46.6165650000 -26.6183690000 39.4887510000 - H -46.6006840000 -26.7195110000 37.9783160000 - H -54.1663130000 -21.8918580000 54.1655050000 - H -52.7994270000 -22.5416760000 54.2009070000 - H -33.2412360000 -31.4098550000 31.0472660000 - H -33.7179540000 -30.5828510000 32.2222980000 - H -0.6159330000 -26.9623380000 36.4716240000 - H -1.7912170000 -26.7245030000 35.5474830000 - H -53.1497350000 -17.6106730000 36.3462670000 - H -54.5819380000 -17.1203720000 36.3635090000 - H -61.3084040000 -25.2063300000 43.1566080000 - H -61.9062270000 -26.4719130000 43.7334970000 - H -53.3695830000 -31.1443340000 35.7540340000 - H -52.7221780000 -31.0231390000 37.1171460000 - H -51.6082890000 -27.7087210000 36.2161460000 - H -52.3413660000 -26.9703250000 35.1164800000 - H -52.6244720000 -1.2876260000 39.9259170000 - H -53.8286000000 -1.6825610000 39.0976670000 - H -40.1370720000 -16.8932990000 38.4640840000 - H -39.6664300000 -18.2990150000 38.7712540000 - H -43.4758820000 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51.3073120000 - H -46.2990100000 -27.5141490000 58.2241960000 - H -45.4108440000 -27.3380900000 59.4374800000 - H -51.6232300000 -12.0854850000 49.6846440000 - H -52.1480790000 -12.0196880000 51.1031290000 - H -1.4714820000 -61.7324880000 60.2705220000 - H -0.7652140000 -62.4771620000 61.3834200000 - H -46.1973760000 -24.7000750000 36.2859800000 - H -45.9963120000 -23.2374050000 35.9512200000 - H -54.8084440000 -33.9686420000 29.7395550000 - H -55.3835470000 -34.7895660000 28.6049910000 - H -1.7344660000 -19.6204770000 55.7913970000 - H -2.5244640000 -20.6979440000 55.0794540000 - H -55.5180210000 -61.8150320000 49.0979420000 - H -56.7770700000 -62.3558500000 48.4543550000 - H -34.1625420000 -21.4507290000 51.2088740000 - H -33.3203870000 -22.7084340000 51.1797490000 - H -48.0736530000 -16.8603000000 52.7504380000 - H -48.8513050000 -18.1195580000 52.4319690000 - H -50.8450520000 -24.4978440000 47.2262030000 - H -49.7459340000 -23.7965170000 47.9956020000 - H -47.6232210000 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49.4593900000 - H -57.1915440000 -19.1274220000 48.8473190000 - H -36.5237350000 -21.9978440000 48.2289510000 - H -37.9697710000 -22.4392930000 48.1515030000 - H -52.8866480000 -24.2373630000 60.4941180000 - H -53.2944060000 -24.5679830000 61.9140900000 - H -51.7985130000 -16.2412080000 46.7662670000 - H -52.5060610000 -17.5730790000 46.8981470000 - H -61.9654650000 -16.4271660000 37.4433540000 - H -63.1873240000 -16.3234550000 38.3311590000 - H -50.7013860000 -2.8568780000 47.8555000000 - H -52.1378240000 -3.3321430000 47.8038650000 - H -58.0219990000 -25.0806250000 44.8824280000 - H -58.3617750000 -24.2947740000 43.6338750000 - H -56.2463560000 -32.7166360000 54.5744290000 - H -55.9883130000 -32.6443040000 53.0844370000 - H -58.6615680000 -20.9996800000 52.3358950000 - H -57.2068760000 -20.5805320000 52.3449560000 - H -52.8552480000 -25.2393940000 28.0060870000 - H -51.4481870000 -25.0085470000 27.4973800000 - H -57.9685460000 -23.4931910000 46.0286830000 - H -56.7065250000 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53.8507270000 - H -57.3611460000 -9.6988640000 45.6915340000 - H -56.0048800000 -9.6254590000 45.0229160000 - H -51.9724970000 -29.5199470000 2.7967070000 - H -53.2896300000 -28.8719830000 2.4263030000 - H -43.8374150000 -3.9686310000 56.7505160000 - H -44.5933770000 -2.7593130000 57.2584230000 - H -51.8214310000 -19.1263240000 43.8313540000 - H -50.4047230000 -18.6010870000 43.9260230000 - H -49.3111240000 -23.3317200000 50.5849650000 - H -48.6748360000 -24.5936670000 50.0422660000 - H 0.0895870000 -4.9981100000 55.6313420000 - H -0.2473540000 -4.1195880000 56.8173290000 - H -49.8570260000 -7.6993090000 49.0697070000 - H -50.4470950000 -6.7752970000 50.1136980000 - H -59.3711060000 -9.7640580000 50.9103500000 - H -58.1792930000 -10.3292890000 50.1673900000 - H -43.5444690000 -9.8280640000 60.1482260000 - H -43.2176870000 -11.2671220000 60.4861890000 - H -53.3531650000 -18.5998150000 60.3978450000 - H -52.2417580000 -19.6141730000 60.2312680000 - H -44.5538500000 -6.2285170000 50.5378760000 - H -43.7579980000 -5.9646880000 51.7983950000 - H -52.2799850000 -13.0705020000 47.0077380000 - H -50.8401650000 -12.8276100000 47.4075070000 - H -46.7122680000 -7.9631720000 49.3936640000 - H -48.1772420000 -7.8241050000 49.0381280000 - H -54.4089520000 -12.1781490000 46.8220770000 - H -54.4239540000 -12.9659730000 48.1147500000 - H -40.7063980000 -29.7247050000 44.0467610000 - H -41.7407140000 -28.7660890000 44.5973440000 - H -50.1087170000 -8.7435290000 52.5330620000 - H -50.1819140000 -10.1218700000 51.9111980000 - H -50.1128860000 -1.7124720000 58.7903030000 - H -49.1530730000 -2.8775530000 58.9053790000 - H -2.1633900000 -15.3532080000 56.7991480000 - H -2.6373850000 -14.6924540000 58.0761090000 - H -42.0060020000 -1.8361580000 43.7032090000 - H -43.3376390000 -1.1237390000 43.5978740000 - H -56.8085600000 -2.7594320000 54.4857330000 - H -55.7925340000 -1.6610650000 54.7163340000 - H -51.1826990000 -21.6887490000 45.2501600000 - H -50.2027020000 -22.8322180000 45.4050150000 - H -58.3263890000 -19.5329060000 38.5500230000 - H -58.6797570000 -18.0611560000 38.5813080000 - H -56.6859400000 -25.6424090000 41.6740150000 - H -56.8030250000 -26.0150920000 43.1366470000 - H -33.4040650000 -13.0465340000 50.6395110000 - H -32.1766050000 -13.9166700000 50.4718790000 - H -60.8700510000 -60.4936130000 56.8976060000 - H -61.4421770000 -61.2279780000 55.7037570000 - H -44.1395560000 -18.0486650000 45.5365130000 - H -44.9227880000 -19.2390340000 45.0251760000 - H -45.0951590000 -9.5161580000 50.2665320000 - H -44.9730270000 -8.1716390000 50.9515480000 - H -52.4301490000 -3.8968420000 37.8483480000 - H -52.5952610000 -5.3895070000 37.6570780000 - H -60.3504120000 -3.8615530000 61.4461340000 - H -58.9836010000 -3.2111090000 61.4715210000 - H -42.7888770000 -2.7508630000 48.4407860000 - H -41.7702800000 -2.2982990000 49.4652570000 - H -45.8290030000 -10.6511710000 53.2884590000 - H -46.1836250000 -9.3732370000 52.5583760000 - H -39.0550710000 -10.1666050000 51.4636770000 - H -38.0646850000 -9.9779430000 52.5930290000 - H -46.3044070000 -4.7589190000 48.9793560000 - H -46.5134880000 -5.0036130000 50.4586490000 - H -53.2409110000 -8.2849780000 58.5391220000 - H -53.8296830000 -7.5637770000 59.7329030000 - H -54.8151280000 -4.0458920000 51.9571150000 - H -55.3598930000 -3.0622070000 52.9707670000 - H -49.2935970000 -11.0914560000 49.8474270000 - H -48.3603890000 -11.5117130000 50.9629540000 - H -52.4307960000 -13.6611210000 42.3098060000 - H -51.7500280000 -14.8180030000 41.6097540000 - H -50.0474900000 -19.9062770000 53.8843560000 - H -49.6424890000 -20.9019030000 52.8182420000 - H -60.1551210000 -9.9635960000 59.4729890000 - H -59.5771330000 -8.8096410000 60.2643240000 - H -47.4332630000 -27.8787460000 48.3546820000 - H -47.8892430000 -27.6356540000 46.9316980000 - H -1.8275950000 -60.8114850000 54.9608010000 - H -0.6735210000 -60.9170130000 53.9867000000 - H -59.0197180000 -5.7389480000 46.6873430000 - H -58.3839620000 -4.6505420000 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41.6637290000 - H -32.8116240000 -27.1474520000 52.3111570000 - H -33.5563500000 -28.3577710000 51.7892320000 - H -29.6356940000 -0.5486600000 47.7811980000 - H -28.6838680000 -1.7012620000 47.5415500000 - H -37.7801700000 -26.9253310000 41.5021930000 - H -36.4918890000 -27.6444090000 41.1628510000 - H -38.4810750000 -63.3356570000 59.3453910000 - H -37.6456330000 -62.4791400000 60.2729210000 - H -33.9304790000 -23.3142340000 27.5236010000 - H -32.8907200000 -24.4099740000 27.6243670000 - H -45.0539200000 -30.1298640000 24.0541580000 - H -44.7853820000 -31.3415800000 24.9210650000 - H -33.2791370000 -10.5449950000 34.5463440000 - H -34.5710310000 -10.5621340000 33.7572850000 - H -0.5828760000 -29.1818600000 43.9959390000 - H -1.2843150000 -30.0293200000 45.0359820000 - H -40.9787450000 -24.3295370000 2.0387950000 - H -40.4358440000 -25.1204450000 3.2099560000 - H -43.1867640000 -28.0778790000 40.1929710000 - H -41.8028080000 -27.5358700000 40.4807010000 - H -30.1876660000 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28.9433390000 - H -36.7726910000 -24.6083170000 28.1608260000 - H -33.4959830000 -24.0662080000 40.1904850000 - H -33.1973190000 -23.9145320000 41.6668630000 - H -1.0177980000 -25.0301700000 49.9803080000 - H -0.3144760000 -26.3346010000 49.6709630000 - H -46.2698990000 -9.6545350000 35.1459970000 - H -45.4431320000 -8.3870760000 35.1895730000 - H -39.2155610000 -24.4445250000 41.0005300000 - H -38.9573330000 -24.9665480000 39.6031380000 - H -29.9875610000 -16.6296430000 42.8339710000 - H -30.5620300000 -16.7192470000 44.2317730000 - H -37.6665360000 -24.0634320000 42.7330320000 - H -36.4315890000 -24.9194270000 42.5484440000 - H -31.6256100000 -25.0082190000 36.4705630000 - H -30.7252420000 -25.5341270000 37.5681300000 - H -30.6404490000 -17.3686350000 40.4633890000 - H -30.7150160000 -18.8768340000 40.3553510000 - H -43.0471810000 -6.8436560000 33.9546110000 - H -44.0769570000 -6.3245220000 34.9354050000 - H -34.1132570000 -22.2715070000 47.0080320000 - H -33.7040820000 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58.5570980000 - H -30.9759860000 -24.2167650000 42.0302970000 - H -30.6900760000 -23.1223540000 43.0364850000 - H -50.6587470000 -24.2211830000 59.8988330000 - H -50.9210000000 -23.1363580000 60.9217080000 - H -53.3689500000 -17.0190710000 59.2447060000 - H -52.4951690000 -16.6082620000 60.4107410000 - H -48.6442100000 -24.5568920000 45.5113010000 - H -47.2627260000 -24.6011320000 44.8936920000 - H -39.3497100000 -26.4666660000 52.8251280000 - H -38.8353720000 -25.1116310000 52.3878260000 - H -42.1527760000 -23.2249800000 35.8593680000 - H -42.1702470000 -21.9842430000 36.7266410000 - H -44.4208700000 -24.8605040000 48.6288540000 - H -45.4195330000 -25.8732770000 49.1473690000 - H -41.7091430000 -21.0153370000 49.6156420000 - H -40.5202470000 -20.2788880000 50.1953530000 - H -35.4513660000 -16.1007590000 59.2140230000 - H -35.0526600000 -15.1159250000 58.1355850000 - H -32.6633280000 -26.0652690000 3.5424730000 - H -33.9231280000 -25.4087720000 3.0192040000 - H -33.5226050000 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H -35.5800600000 -20.5655960000 55.0439720000 - H -37.7308930000 -6.1004910000 54.4102530000 - H -36.5650610000 -7.0607470000 54.5134030000 - H -36.0331560000 -28.7303140000 51.1306640000 - H -35.1507440000 -29.8837830000 51.5581590000 - H -32.7638900000 -1.2864180000 62.1240470000 - H -32.1732290000 -2.2855680000 63.0960120000 - H -48.0819480000 -10.7617320000 43.0386500000 - H -49.0713540000 -9.7935070000 43.6514400000 - H -28.8329390000 -7.6447750000 56.7714940000 - H -29.4395540000 -9.0197450000 56.9541740000 - H -36.7786040000 -11.5096670000 37.5067990000 - H -37.9714330000 -12.4309250000 37.3641880000 - H -38.8072300000 -11.5036180000 47.8115680000 - H -37.8686440000 -11.8938420000 46.6896600000 - H -36.9808740000 -22.1059920000 33.6417870000 - H -36.3930410000 -20.7477590000 33.3231190000 - H -43.2756280000 -4.6052490000 42.3223570000 - H -42.0653910000 -4.1858420000 41.5153130000 - H -41.8250880000 -5.6155430000 51.5516420000 - H -40.6660330000 -6.0310040000 50.6708040000 - H 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-39.2611800000 -1.0035370000 47.7935600000 - H -39.9244150000 -2.0737730000 46.9529590000 - H -38.1501060000 -19.2169140000 49.7385490000 - H -37.8964480000 -20.7019660000 49.5896360000 - H -56.3911770000 -5.7999260000 33.5158830000 - H -57.4748080000 -4.7427900000 33.5057830000 - H -37.1430160000 -12.0278130000 56.7304560000 - H -38.2844800000 -11.2708080000 56.0855540000 - H -52.1187450000 -27.4144530000 49.0646260000 - H -51.6608970000 -26.7212250000 47.7990410000 - H -39.8944110000 -0.9430550000 50.0531020000 - H -40.6308950000 -1.4304160000 51.2827220000 - H -45.0180320000 -29.5703730000 39.1801240000 - H -45.2443480000 -28.0741700000 39.2254230000 - H -44.2596530000 -26.4150800000 57.3929830000 - H -44.1899500000 -25.1112340000 56.6268090000 - H -37.6380920000 -0.4438000000 49.3631110000 - H -37.9394940000 -1.9223350000 49.4855290000 - H -48.7392940000 -13.2672730000 61.4298020000 - H -48.1563120000 -14.5762720000 60.9413860000 - H -35.4782340000 -23.7642080000 45.7375270000 - H -34.6631570000 -23.0064990000 44.7111630000 - H -43.3485930000 -3.9629250000 50.4993570000 - H -42.8196340000 -3.4053930000 51.8036790000 - H -34.6736570000 -10.2824090000 42.0585170000 - H -34.4862800000 -10.4142500000 40.5620540000 - H -42.6214760000 -61.9684900000 55.1763260000 - H -42.2933740000 -61.0219660000 54.0412760000 - H -44.0601690000 -14.4065820000 53.1405580000 - H -44.0840030000 -13.2672680000 52.1439200000 - H -48.7925000000 -7.7607450000 39.6382390000 - H -48.0237160000 -7.9907420000 38.3545070000 - H -43.7365350000 -14.8043350000 59.5944860000 - H -44.2129670000 -13.9091300000 60.7185480000 - H -35.5027340000 -9.3634450000 58.7617690000 - H -34.8610160000 -10.4778540000 57.9629040000 - H -38.6833210000 -58.9186560000 46.1481340000 - H -37.4048860000 -58.1605720000 45.8603690000 - H -39.0777120000 -1.9796060000 55.4763540000 - H -38.1988490000 -0.8513580000 55.9728920000 - H -38.4558770000 -0.8249090000 2.0348550000 - H -39.5012350000 -1.5172790000 1.1864760000 - H -41.7381400000 -8.3094560000 57.4015250000 - H -41.4134780000 -8.2523150000 58.8790990000 - H -39.4815430000 -9.6193650000 48.6039320000 - H -40.4820490000 -8.5511680000 48.9910250000 - H -44.9577170000 -30.5011530000 0.9575120000 - H -46.1056000000 -31.4603980000 0.7249000000 - H -39.5412470000 -13.7149870000 51.7422670000 - H -38.8520760000 -13.4509640000 53.0640950000 - H -35.5451650000 -13.2898720000 52.6046540000 - H -34.5513310000 -14.3256910000 53.0855550000 - H -34.9976110000 -5.9752140000 60.2052630000 - H -36.1889220000 -6.5834210000 59.4962090000 - H -40.7358310000 -10.0471180000 -0.3578350000 - H -39.6900150000 -10.3326720000 0.6988690000 - H -38.3879770000 -6.6977770000 60.0170600000 - H -38.4201710000 -6.5993360000 58.5067060000 - H -40.5937570000 -20.0554040000 56.3142620000 - H -39.7816020000 -21.0957260000 55.5726220000 - H -33.6102270000 -1.1966170000 54.5861080000 - H -32.1353520000 -1.5372480000 54.5614140000 - H -31.6847690000 -13.2066150000 56.3477580000 - H 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-48.6184260000 -0.8909150000 44.9350510000 - H -48.4124180000 -0.9402960000 46.4340570000 - H -42.1792990000 -14.5601730000 55.8055450000 - H -41.1280630000 -13.5483030000 56.2091750000 - H -40.0965910000 -9.6387110000 55.3038580000 - H -39.6756860000 -9.1816750000 56.6843840000 - H -40.8770220000 -6.2676950000 57.9072390000 - H -40.9868280000 -5.1930610000 56.8465790000 - H -42.1865580000 -4.8683080000 44.2411610000 - H -41.8466750000 -5.9350230000 45.2602280000 - H -34.6333520000 -9.4280300000 3.6032200000 - H -35.2690070000 -8.4146820000 2.6753400000 - H -26.5525220000 -59.4713510000 4.6246350000 - H -27.6303610000 -58.6618810000 3.9354910000 - H -19.3861760000 -50.0587520000 8.8986850000 - H -20.7179780000 -50.7536830000 9.0864880000 - H -0.1724210000 -45.7542380000 11.8174060000 - H -1.2302050000 -44.9517190000 12.5446960000 - H -34.0876530000 -51.6789160000 1.6172030000 - H -32.9376030000 -50.9410000000 2.2689400000 - H -16.2277820000 -48.6499370000 2.6083360000 - H -14.9476450000 -47.9744800000 2.1645970000 - H -21.3363430000 -62.7351120000 61.9092920000 - H -20.5774700000 -61.4251640000 61.9027970000 - H -20.0750080000 -4.7140120000 3.4477060000 - H -20.5637530000 -3.9347420000 4.6501050000 - H -17.7631630000 -49.0354520000 4.3902790000 - H -17.8744830000 -47.5266730000 4.4458570000 - H -20.2402740000 -35.8935170000 0.0994150000 - H -21.1009760000 -34.6525820000 0.2051010000 - H -26.5457570000 -0.9296530000 8.7970590000 - H -27.5613240000 0.1010430000 8.3518780000 - H -22.0986340000 -54.0425050000 16.5917460000 - H -20.6175510000 -54.1056880000 16.2846720000 - H -18.6858580000 -60.3377750000 0.2079340000 - H -18.9921850000 -61.7018070000 0.7888620000 - H -17.5304300000 -55.8829540000 31.4167590000 - H -18.2151710000 -54.6474010000 30.8723000000 - H -25.3609760000 -55.8917620000 15.8651800000 - H -24.5834370000 -54.8264510000 16.6084440000 - H -35.3691450000 -51.0783910000 6.1971350000 - H -34.0076920000 -51.3421350000 5.5898620000 - H 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-23.8736890000 -51.4022320000 4.8161040000 - H -17.3028960000 -47.8838510000 19.4396660000 - H -17.9129500000 -46.8350660000 18.5342510000 - H -22.8220250000 -56.0958910000 10.8453460000 - H -21.5423730000 -56.0938780000 11.6542850000 - H -26.1609700000 -53.5574010000 2.6525000000 - H -25.6137480000 -54.6639370000 1.7761320000 - H -29.5388260000 -31.7108620000 5.7252300000 - H -29.4106910000 -31.4680380000 7.2140250000 - H -20.3356760000 -58.2710890000 59.9039810000 - H -20.3004130000 -58.3936330000 61.4125020000 - H -28.6101060000 -2.9152830000 36.3364870000 - H -28.9093950000 -2.2614230000 35.0042750000 - H -17.2992070000 -56.3600330000 61.7632440000 - H -15.8083310000 -56.3790840000 62.0255780000 - H -14.9130030000 -1.6164610000 15.5553650000 - H -14.9941050000 -0.1273170000 15.8156880000 - H -28.1939490000 -46.6946730000 15.5177470000 - H -27.5885930000 -46.7475700000 16.9043400000 - H -26.4702460000 -62.5880300000 30.5569690000 - H -26.0531120000 -61.1463730000 30.7557590000 - H -20.2474470000 -48.7540460000 35.9734840000 - H -21.2219660000 -49.1465070000 34.8834460000 - H -28.8653530000 -55.1816380000 10.7311370000 - H -27.8250950000 -54.8077300000 11.7655220000 - H -20.5153930000 -60.7990250000 11.1865990000 - H -19.7209520000 -61.5706340000 12.2187700000 - H -23.0114460000 -49.0350980000 15.0071160000 - H -22.6011500000 -50.4896290000 15.0959640000 - H -6.2068900000 -50.0493600000 10.4352100000 - H -4.7988470000 -50.2193230000 9.9056580000 - H -26.7004690000 -60.1721780000 11.0853710000 - H -27.9288310000 -59.3135910000 10.8712420000 - H -4.3831140000 -53.3948590000 4.6429260000 - H -2.9509150000 -53.8264180000 4.8762890000 - H -18.5418740000 -32.6177980000 2.4678410000 - H -18.8586490000 -32.7602240000 0.9943200000 - H -20.2777630000 -52.6769090000 10.8541800000 - H -21.2379900000 -53.0972420000 9.7618520000 - H -18.3444630000 -56.9304450000 8.7403630000 - H -18.2934970000 -56.8816660000 10.2526190000 - H -28.5491620000 -55.3291710000 8.7682150000 - H -27.5323120000 -55.9527080000 7.8359520000 - H -22.9859080000 -2.9821950000 8.8785870000 - H -23.0039440000 -4.4034750000 8.3574990000 - H -14.0049320000 -58.1195640000 4.9910920000 - H -14.8030640000 -57.0238730000 4.3170440000 - H -17.8665620000 -58.1549840000 2.6764780000 - H -18.7565870000 -58.8797700000 3.6636140000 - H -18.5378700000 -54.0396220000 0.5958300000 - H -19.3420160000 -53.0975340000 -0.2746380000 - H -19.1852830000 -48.4617060000 10.4210520000 - H -19.2823090000 -47.1999350000 11.2519630000 - H -19.8489600000 -60.6842960000 2.8621120000 - H -21.1849260000 -60.0523040000 3.1902520000 - H -14.9602460000 -41.9001980000 2.4690830000 - H -13.4621090000 -42.0755360000 2.3397160000 - H -25.3695700000 -36.3418270000 35.0250580000 - H -25.0917050000 -35.6090540000 33.7297860000 - H -22.9843480000 -60.4119730000 10.2970360000 - H -23.6328330000 -59.9222130000 9.0197350000 - H -28.7553240000 -40.2115310000 14.1451080000 - H -27.8996150000 -41.0336040000 15.0852430000 - H 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-18.6100310000 -53.4899260000 13.0242960000 - H -19.3331960000 -52.9200200000 14.2260180000 - H -22.9661660000 -48.0806890000 13.1218710000 - H -23.4243370000 -47.1401260000 14.2160910000 - H -59.5856740000 -62.1337030000 2.1027350000 - H -59.2575330000 -60.6903860000 1.7848480000 - H -21.8436840000 -36.9470150000 1.1845560000 - H -22.9886120000 -37.8033720000 1.6822360000 - H -24.2392390000 -54.5670930000 12.2512890000 - H -24.9492780000 -55.8401340000 11.8425010000 - H -28.0897010000 -54.4164460000 14.2886770000 - H -29.1049330000 -55.3805340000 13.7127150000 - H -24.0723290000 -33.6756280000 5.4556720000 - H -23.5799040000 -34.9168770000 6.1689150000 - H -19.5041540000 -47.0213990000 61.0717100000 - H -20.9536280000 -47.2030540000 61.4691050000 - H -26.1239450000 -47.6878310000 0.9724770000 - H -24.9718480000 -48.3681950000 1.6807650000 - H -22.1571610000 -52.3483180000 14.1602450000 - H -23.6650980000 -52.2302740000 14.0963010000 - H -19.8263590000 -56.3029920000 -0.3121540000 - H 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-21.6336640000 -0.6968530000 6.4964580000 - H -21.5503320000 -1.5736770000 5.2651460000 - H -20.9318500000 -55.4074830000 18.9314290000 - H -20.2412920000 -56.1389760000 17.8000830000 - H -17.2353980000 -58.6612730000 0.2045110000 - H -18.5145180000 -58.2577750000 0.9066060000 - H -20.9661500000 -56.8988300000 5.3084300000 - H -21.0590460000 -55.3892680000 5.2414530000 - H -17.6176470000 -41.3818400000 6.9741340000 - H -16.8075640000 -41.2455230000 5.7024910000 - H -18.8752510000 -57.0941680000 12.9558340000 - H -19.6995650000 -57.9351840000 12.0044710000 - H -15.6072960000 -53.0951400000 7.6617270000 - H -15.7505030000 -53.8786630000 6.3742960000 - H -26.8498810000 -42.0052830000 17.2071330000 - H -27.5900640000 -43.2626500000 17.6109320000 - H -32.2077360000 -41.5808450000 15.8583470000 - H -33.2017620000 -40.9215870000 16.7906480000 - H -22.3005380000 -51.3822440000 10.8869870000 - H -22.9116230000 -51.0966320000 12.2423080000 - H -33.9300540000 -60.8838440000 7.7718490000 - H 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27.2315250000 - H -9.3551840000 -61.3066750000 28.5020200000 - H -22.0286540000 -45.2598040000 26.6179500000 - H -23.1538250000 -44.3331090000 26.2091440000 - H -33.7115320000 -32.3889460000 26.1824690000 - H -32.7417540000 -33.2807120000 26.9282430000 - H -15.1600350000 -54.0990780000 61.3735190000 - H -15.6972660000 -54.4539850000 60.0033660000 - H -28.0815960000 -62.4595670000 61.2279600000 - H -29.1628610000 -61.4313680000 60.9718960000 - H -24.5445060000 -57.6567140000 21.4645370000 - H -24.0131490000 -58.7528080000 22.3634990000 - H -20.8690920000 -33.1929760000 18.8635060000 - H -21.7232560000 -34.2102080000 18.1371890000 - H -1.8947180000 -48.6785460000 25.1477720000 - H -1.3858800000 -47.8627330000 26.3171420000 - H -17.2045830000 -51.7628330000 24.2258230000 - H -17.0053390000 -51.7965510000 22.7254690000 - H -13.5536660000 -43.5405750000 17.3227150000 - H -13.0271230000 -44.0535440000 15.9992680000 - H -18.0790290000 -33.3568280000 22.1356850000 - H -17.1200570000 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27.8120590000 - H -20.3992380000 -53.2340440000 1.7646820000 - H -21.8782490000 -53.2845800000 1.4455130000 - H -26.5336610000 -53.1293700000 32.0182230000 - H -26.9065940000 -53.0393060000 30.5537420000 - H -4.6300970000 -55.9849650000 32.0630930000 - H -3.4334930000 -56.8474180000 32.4039860000 - H -30.2539510000 -52.6157400000 21.7467330000 - H -31.0477800000 -53.8665960000 21.4351410000 - H -30.5255800000 -30.3616810000 23.9409800000 - H -29.6066870000 -31.1116210000 24.8817880000 - H -5.8005360000 -50.2594810000 32.0843480000 - H -6.3713760000 -49.7478550000 33.3898270000 - H -26.5206500000 -53.1917320000 23.6577560000 - H -26.4324100000 -54.6944050000 23.8192550000 - H -23.9700070000 -2.4272410000 25.8557670000 - H -25.0588680000 -3.4132550000 25.4896350000 - H -19.4996950000 -45.8483880000 19.7504490000 - H -20.8589170000 -46.3119360000 20.2295480000 - H -60.1579930000 -55.6806180000 4.0942410000 - H -61.2804650000 -55.0568580000 3.2924460000 - H -17.5364940000 -55.3975290000 19.8242290000 - H -17.9007760000 -56.8328660000 19.5095870000 - H -28.1903130000 -54.8595390000 17.7070260000 - H -27.4242970000 -54.6641880000 16.4159210000 - H -16.4935690000 -52.7235490000 28.8682470000 - H -17.7716820000 -51.9138060000 28.9196200000 - H -31.6456070000 -58.6191950000 26.0420540000 - H -31.0717790000 -57.3550740000 25.4382200000 - H -15.5750370000 -61.5570080000 22.2566730000 - H -16.0354140000 -60.8608230000 23.5197150000 - H -25.5424130000 -49.8004300000 18.1658150000 - H -26.6565860000 -49.7424830000 19.1891200000 - H -32.7149460000 -47.2934270000 35.8498790000 - H -31.2682630000 -47.7365880000 35.9009790000 - H -23.9921950000 -31.6505000000 2.9297500000 - H -24.0629020000 -33.1612090000 2.8615210000 - H -28.3107080000 -47.3184830000 10.5817000000 - H -29.8006330000 -47.0960280000 10.7318080000 - H -37.7522310000 -47.1702530000 26.0987140000 - H -36.6167370000 -47.8900330000 25.4026780000 - H -26.8552890000 -56.8985730000 59.7844190000 - H -27.3900950000 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12.1816460000 - H -19.6338180000 -48.2129260000 27.8817650000 - H -20.0476780000 -49.5605030000 28.4337180000 - H -17.7664520000 -39.2745760000 20.4316040000 - H -19.1168770000 -38.6036300000 20.5660640000 - H -20.9772920000 -29.7464380000 24.0567420000 - H -21.9672900000 -29.1564430000 23.0750570000 - H -29.5636330000 -36.0093430000 25.3399140000 - H -30.2849820000 -36.5840590000 24.1393920000 - H -25.6762140000 -46.2800260000 2.9561070000 - H -25.1493700000 -44.9642320000 3.4880990000 - H -28.1635360000 -40.4016290000 23.5498820000 - H -27.3966170000 -39.1169770000 23.7809700000 - H -34.1730770000 -43.6226360000 22.5308650000 - H -32.9972110000 -44.0371820000 23.3895770000 - H -19.8226870000 -40.5495330000 15.7132950000 - H -21.0181520000 -41.4323580000 16.0020470000 - H -18.8403170000 -40.7181590000 26.0513880000 - H -19.3268840000 -40.0856750000 27.3379000000 - H -10.2332050000 -27.7171570000 23.7708750000 - H -11.4343530000 -27.5403760000 24.6752480000 - H -27.8791670000 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18.9497410000 - H -15.7930620000 -39.5232460000 18.4420140000 - H -19.0132840000 -42.8355510000 32.5587280000 - H -18.3853670000 -44.1731280000 32.2293310000 - H -17.3854400000 -43.9354940000 24.0281840000 - H -17.6565150000 -42.6709580000 23.2411880000 - H -25.3979900000 -35.3310210000 24.0165920000 - H -26.7582370000 -35.0609520000 24.6237860000 - H -27.6047010000 -4.8355020000 18.9201960000 - H -27.4411960000 -4.1403900000 20.2551040000 - H -25.8528710000 -30.6348920000 22.4780630000 - H -25.6913060000 -30.5850130000 23.9824910000 - H -12.8861650000 -49.7344610000 14.4376150000 - H -12.1909480000 -48.5410830000 13.8176010000 - H -1.6353390000 -47.7430080000 9.9706310000 - H -1.7728350000 -48.4418360000 8.6347310000 - H -13.4436390000 -55.4646310000 5.4643320000 - H -13.5572090000 -54.8711130000 4.0762640000 - H -13.3392540000 -58.9497800000 31.7065460000 - H -14.0609050000 -60.2666090000 31.8991030000 - H -1.9293550000 -49.1563340000 3.9033380000 - H -2.3022230000 -48.8988290000 5.3478300000 - H -8.5028880000 -53.6072610000 7.3328380000 - H -8.6989040000 -53.8872820000 8.8076470000 - H -2.3746770000 -33.5560090000 6.4445110000 - H -1.5175330000 -34.5220170000 5.6545570000 - H -6.2046620000 -49.9895940000 2.5359070000 - H -5.8181410000 -51.4533050000 2.5289170000 - H -2.7963000000 -38.9378700000 10.3830350000 - H -3.8043060000 -38.9504470000 9.2535830000 - H -4.0411270000 -56.0613030000 9.3627530000 - H -3.0272900000 -54.9466500000 9.5096530000 - H -7.8573260000 -60.8506310000 10.0173900000 - H -6.9787460000 -60.1439130000 9.0071710000 - H -9.4492710000 -47.9188560000 2.6728750000 - H -8.7718770000 -49.0036090000 3.4830250000 - H -15.2802720000 -48.2720010000 10.7842510000 - H -16.4176990000 -47.7260990000 11.6209980000 - H -10.8251640000 -49.2984360000 9.1553550000 - H -11.8546370000 -50.3216580000 8.7251260000 - H -8.6273130000 -57.8007790000 5.2063760000 - H -9.0329180000 -56.6253110000 6.0698890000 - H -10.7367520000 -59.9202820000 8.9400290000 - H 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1.1417160000 - H -11.6310360000 -56.7608460000 11.6203220000 - H -11.4303550000 -55.6932290000 12.6747490000 - H -7.0159200000 -56.8534910000 10.5665080000 - H -6.8400500000 -55.6772020000 11.5031550000 - H -3.3453160000 -55.9413710000 11.8152410000 - H -4.5065390000 -55.6707850000 12.7481070000 - H -13.1208360000 -52.9731280000 3.9220750000 - H -11.6586360000 -53.2227310000 4.2246710000 - H -14.6607330000 -61.5454370000 12.0155820000 - H -15.7107340000 -62.3112250000 11.2390750000 - H -11.6458270000 -54.6666690000 59.2957440000 - H -12.6026770000 -55.7366680000 58.8146650000 - H -10.7971910000 -51.1428070000 10.7828870000 - H -10.8320880000 -52.5813160000 10.3123860000 - H -33.0126690000 -57.0698450000 10.9296270000 - H -31.6603100000 -57.0808500000 10.2492600000 - H -7.9427690000 -53.3704260000 3.9536320000 - H -7.3270670000 -51.9975300000 3.7864090000 - H -18.0463080000 -50.2240090000 25.4872620000 - H -19.2826130000 -49.5975330000 26.0963370000 - H -1.4932040000 -32.1169510000 11.4558150000 - H -0.1792660000 -32.2004030000 10.7084890000 - H -10.1684880000 -54.7722760000 10.1170820000 - H -8.8208160000 -55.4035440000 10.3948850000 - H -4.7568820000 -60.7237370000 60.2769920000 - H -6.0324320000 -60.6475120000 61.0888160000 - H -4.9028530000 -50.3925370000 7.1226240000 - H -5.3116410000 -50.1440520000 5.6862940000 - H -34.9545710000 -54.9089450000 17.9500530000 - H -36.4534290000 -54.8027320000 18.1345450000 - H -9.1074930000 -0.6797670000 0.2956190000 - H -7.6419280000 -1.0517870000 0.2206900000 - H -58.8461830000 -55.2567300000 5.8990150000 - H -60.1518380000 -54.5130470000 6.0836670000 - H -5.2526760000 -59.8902600000 28.8868570000 - H -6.5305860000 -60.4459160000 28.2951750000 - H -10.2447410000 -1.0890280000 10.3368590000 - H -10.9609580000 -2.2284580000 11.0301330000 - H -10.1539590000 -58.1913070000 17.2976820000 - H -11.0073640000 -58.1481200000 18.5473740000 - H -2.6738660000 -49.3523810000 13.6706730000 - H -3.3924260000 -48.0453680000 13.4112850000 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25.9391380000 - H -36.0329690000 -53.6732090000 25.2550120000 - H -11.6272000000 -60.4407290000 63.4326160000 - H -12.5882780000 -60.7184570000 62.2963540000 - H -6.1311820000 -52.4753570000 9.3438000000 - H -6.5084200000 -53.8225410000 8.7652830000 - H -1.9426760000 -55.7380760000 15.3643740000 - H -1.5692860000 -55.1667850000 16.7157070000 - H -16.2480600000 -54.6151010000 2.1998130000 - H -17.0198890000 -55.5804220000 1.3255540000 - H -6.6826310000 -37.7200390000 1.5289900000 - H -6.9506990000 -38.4199900000 2.8443240000 - H -9.3845700000 -45.4447570000 17.4545410000 - H -10.6457870000 -46.2274590000 17.1568750000 - H -16.4311400000 -60.9858060000 29.3803810000 - H -17.3491720000 -59.9659430000 30.0199060000 - H -5.2625310000 -54.5811130000 26.1753180000 - H -6.3959840000 -55.1145230000 27.0254090000 - H -11.2150070000 -47.7438770000 12.1850520000 - H -12.6808680000 -48.0644510000 11.9841050000 - H -3.3126500000 -52.9696350000 13.8425930000 - H -4.5888560000 -53.0426870000 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24.9327670000 - H -7.7687920000 -0.7150980000 17.6783350000 - H -7.5148620000 -1.1046460000 19.1190530000 - H -5.2164320000 -50.8489910000 24.1989800000 - H -6.1990790000 -50.6175520000 23.0708240000 - H -60.6077280000 -54.9643000000 1.0455560000 - H -61.8449450000 -55.7631930000 1.3962140000 - H -11.2174200000 -54.9542820000 17.7796870000 - H -10.5940390000 -56.2944050000 17.4520260000 - H -9.1850730000 -56.0113220000 27.5227320000 - H -10.2211160000 -54.9715870000 27.1519740000 - H -29.7212020000 -48.2130080000 20.0668160000 - H -30.4471000000 -47.3463370000 19.0599160000 - H -7.4531970000 -38.2269660000 26.9191920000 - H -7.1722530000 -38.9536860000 25.6211760000 - H -60.8197170000 -57.5213530000 23.9845330000 - H -60.0223910000 -57.8783920000 22.7481310000 - H -2.2909740000 -50.2462470000 28.1288860000 - H -1.1613860000 -50.4733850000 27.1468800000 - H -14.7516000000 -2.3804100000 21.4849890000 - H -13.6796390000 -3.2044500000 20.8039940000 - H -2.9754930000 -45.2019010000 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27.0307380000 - H -13.0268100000 -33.2747230000 25.6662520000 - H -13.6114390000 -32.2611460000 24.7056450000 - H -20.4302800000 -53.8635200000 24.0521080000 - H -19.3486460000 -52.9646970000 24.6125380000 - H -35.9573580000 -31.8256940000 34.6171240000 - H -36.3321990000 -33.2661230000 34.3404440000 - H -14.8775270000 -52.6114640000 22.2606030000 - H -15.1943030000 -51.8143270000 21.0131580000 - H -16.0089810000 -55.9973350000 22.9798890000 - H -16.6848520000 -56.5375700000 21.7376170000 - H -3.3548680000 -59.4340040000 22.6643190000 - H -3.1104890000 -59.1770180000 24.1360980000 - H -1.2594630000 -45.1086530000 26.0237110000 - H -0.6650380000 -45.6000370000 27.3264380000 - H -16.0204120000 -0.5578160000 27.6600020000 - H -14.5974300000 -0.9580970000 27.3332120000 - H -3.5549980000 -59.3889020000 20.3020100000 - H -4.8422640000 -59.1444970000 21.0603690000 - H -4.2538220000 -53.2024290000 17.2961040000 - H -5.0372020000 -53.2630890000 18.5901400000 - H -10.6658770000 -45.4592770000 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8.5477420000 - H -29.3226250000 -39.6271240000 9.3098410000 - H -7.4404290000 -59.6195880000 21.1939360000 - H -6.6037330000 -59.7007830000 19.9348720000 - H -4.2405670000 -41.1978600000 12.7386020000 - H -3.3090580000 -40.0055070000 12.7884120000 - H -6.3999910000 -0.3596750000 4.3381850000 - H -5.3461800000 -1.1150370000 3.5566450000 - H -8.1505580000 -44.1993330000 7.0428050000 - H -7.1712780000 -44.2331120000 5.8887830000 - H -2.9079080000 -36.5504860000 6.4421470000 - H -2.1090000000 -35.9392890000 7.5735530000 - H -12.0103700000 -44.2402120000 8.9103050000 - H -11.0388580000 -45.1439430000 8.1813800000 - H -5.5424740000 -33.7749280000 61.0080870000 - H -5.8530600000 -34.1132810000 62.4506360000 - H -2.5059600000 -46.0514120000 17.9693010000 - H -1.3877730000 -45.1196430000 18.3856660000 - H -12.7440660000 -46.0352520000 13.3737540000 - H -12.0470150000 -44.8504640000 14.0080180000 - H -0.6751230000 -40.2346750000 17.3808150000 - H -0.0863010000 -39.4454880000 16.2308720000 - H 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36.6176040000 - H -27.2303830000 -28.9496030000 35.7116750000 - H -21.5370620000 -56.5372250000 32.6141390000 - H -22.6797690000 -57.0865010000 31.7868480000 - H -24.1314210000 -57.6262410000 61.8195720000 - H -25.0765640000 -56.4610930000 61.6170150000 - H -21.9195010000 -51.0148410000 25.9868950000 - H -21.5069030000 -52.4033610000 25.5468160000 - H -16.9175280000 -55.0145010000 43.7770230000 - H -17.1185000000 -54.7832130000 42.2944540000 - H -28.2831550000 -46.5524530000 47.9194270000 - H -27.1899520000 -47.0298390000 46.9872760000 - H -23.9342420000 -2.1093270000 4.4970500000 - H -24.3106200000 -0.8433280000 3.7571300000 - H -17.8755280000 -45.1609720000 59.5219450000 - H -16.6301490000 -45.7844800000 60.1153800000 - H -30.7977660000 -52.5728570000 45.7189030000 - H -31.1163960000 -51.7204630000 44.5090290000 - H -16.2367780000 -61.0848600000 43.3313270000 - H -15.5540780000 -61.2077770000 44.6769520000 - H -19.5597850000 -55.6204870000 50.6427130000 - H -20.8277330000 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37.6631250000 - H -31.1082240000 -60.3846190000 38.8686480000 - H -31.1630540000 -59.3678110000 39.9889110000 - H -25.0826420000 -57.0404170000 39.4239980000 - H -24.9599280000 -58.4700830000 38.9414070000 - H -24.5917030000 -51.7339450000 44.9651890000 - H -25.5095310000 -52.9378880000 44.9678490000 - H -22.7135980000 -60.1924310000 35.7031080000 - H -24.0580800000 -60.7511800000 35.2883030000 - H -20.6171980000 -60.5373520000 46.9290230000 - H -20.9067950000 -59.2328640000 46.2174470000 - H -27.4964210000 -29.4952600000 40.6871930000 - H -28.8407100000 -29.1547190000 41.2944950000 - H -18.2998210000 -48.6442900000 36.9026820000 - H -17.1333470000 -47.6846130000 36.8014170000 - H -17.7483430000 -51.7889700000 39.4612080000 - H -16.6722000000 -52.1683680000 38.4662860000 - H -27.0000920000 -49.5862930000 45.1624660000 - H -28.2389180000 -49.9675270000 45.9446860000 - H -60.4198440000 -0.9122890000 34.4300890000 - H -59.9219350000 0.1871430000 33.5161790000 - H -23.7508090000 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37.3149210000 - H -34.9331620000 -53.4062510000 36.2350770000 - H -35.0378680000 -53.4750090000 37.7437860000 - H -19.4060170000 -46.9522230000 43.2055630000 - H -18.8349780000 -48.1279430000 42.4416960000 - H -14.6405830000 -49.9910380000 43.7975660000 - H -15.3717430000 -48.8533940000 43.1170770000 - H -18.9740010000 -54.5132300000 26.6259850000 - H -17.7661610000 -53.6498280000 26.9218800000 - H -20.3789960000 -41.3752660000 48.0501500000 - H -19.7405470000 -41.6691290000 49.3910160000 - H -33.2923530000 -44.7576710000 45.2918830000 - H -32.7120690000 -44.7526380000 46.6901470000 - H -28.1361400000 -47.2559560000 42.7848660000 - H -29.0010720000 -46.2191630000 43.4695910000 - H -29.0400720000 -58.3812000000 41.2005050000 - H -30.3011450000 -57.5723620000 41.4181520000 - H -23.9878010000 -49.3382360000 44.5065760000 - H -24.8464740000 -50.1255400000 43.5397630000 - H -17.6032580000 -60.0354850000 45.3575620000 - H -18.6982990000 -59.4817310000 46.2442050000 - H -60.8635460000 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59.0306780000 - H -20.7978640000 -53.8832070000 27.7557170000 - H -21.2563240000 -55.0464210000 26.9021130000 - H -24.0648290000 -1.3371800000 37.5573360000 - H -25.0046530000 -0.3998720000 36.8292710000 - H -32.2139960000 -51.0459640000 47.8998570000 - H -30.7930540000 -51.5196530000 47.6797730000 - H -17.5602770000 -35.5478880000 50.6369280000 - H -17.9127690000 -37.0094420000 50.4594340000 - H -1.0673460000 -52.6137700000 50.5799870000 - H -1.0191640000 -52.0971370000 49.1577830000 - H -12.8642290000 -55.2833030000 54.5382280000 - H -14.2654660000 -55.8280110000 54.3601200000 - H -18.3954040000 -46.0909810000 46.5752930000 - H -19.3629860000 -46.1468410000 47.7382890000 - H -17.3188970000 -35.6971720000 53.6404470000 - H -16.7074780000 -37.0740010000 53.7901300000 - H -1.8826740000 -44.8253650000 37.4598790000 - H -0.5476980000 -45.4313520000 37.8373920000 - H -25.6712310000 -33.1710790000 55.1088680000 - H -27.0343430000 -32.5734990000 55.3858500000 - H -19.7169380000 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43.6632930000 - H -21.2816180000 -52.1502290000 43.1498870000 - H -18.2252710000 -59.2696030000 55.6061860000 - H -18.1852450000 -58.2005190000 54.5350400000 - H -20.0680000000 -0.9275030000 33.2993590000 - H -19.3760620000 -1.1460360000 34.6280280000 - H -58.3625200000 -56.2057030000 57.8041890000 - H -59.7172050000 -55.6338360000 58.1643140000 - H -35.3603060000 -52.1091970000 41.5244770000 - H -35.1398730000 -53.3903060000 42.3004050000 - H -28.5425960000 -56.0591550000 56.3817090000 - H -28.8103500000 -57.4003360000 55.7325270000 - H -22.8454670000 -0.9457970000 0.8036360000 - H -23.4941630000 0.2407460000 0.1230460000 - H -27.0602540000 -53.9045330000 51.0739980000 - H -27.6974560000 -53.3693490000 49.8093060000 - H -15.3917090000 -52.4846390000 53.3457050000 - H -14.4127360000 -53.3351610000 54.1268070000 - H -30.8901740000 -2.7542290000 55.8497290000 - H -29.9042320000 -1.8147960000 55.1884590000 - H -18.3348630000 -48.4405030000 48.1088050000 - H -17.4183720000 -49.5618430000 48.5498640000 - H -18.5652380000 -54.1281590000 59.1654010000 - H -18.4129640000 -52.7874280000 59.8518020000 - H -22.3393960000 -52.5281460000 61.7878890000 - H -21.9198990000 -51.1080660000 61.4727860000 - H -33.6065890000 -33.7688080000 53.5989300000 - H -32.2380690000 -34.1530030000 54.1199320000 - H -12.1554280000 -0.6814830000 52.5813370000 - H -12.8885090000 0.0658410000 51.4877220000 - H -17.6513000000 -34.2537530000 56.2392310000 - H -18.6789990000 -35.2609730000 55.7688720000 - H -31.6620340000 -52.3168100000 61.7926740000 - H -31.8982770000 -51.1058900000 62.6700330000 - H -30.6903010000 -31.7233840000 47.1435710000 - H -30.4624540000 -30.2329250000 47.2796340000 - H -23.9438640000 -56.5225180000 48.7531860000 - H -25.1951800000 -57.3115580000 48.4314450000 - H -4.0294540000 -47.4260390000 48.1355270000 - H -5.1916040000 -48.2610940000 48.6294750000 - H -15.2563610000 -60.7373720000 56.6436790000 - H -16.6346170000 -60.5628340000 57.2452130000 - H -22.0201110000 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60.1789440000 - H -16.5664510000 -51.7381160000 60.6660220000 - H -31.4549920000 -53.5954070000 55.2334930000 - H -32.3877500000 -53.4556610000 54.0492940000 - H -13.4601280000 -55.8443780000 60.7565760000 - H -12.9746240000 -56.5430500000 62.0087890000 - H -24.4801910000 -53.4675500000 47.1828500000 - H -25.1192200000 -54.5033910000 48.0831670000 - H -28.4820720000 -49.9865000000 60.2266670000 - H -27.7530770000 -51.2682050000 60.5697320000 - H -22.9716380000 -43.8395700000 32.7987930000 - H -21.5251860000 -44.2083170000 33.0511790000 - H -30.5235780000 -37.7790360000 31.3832790000 - H -29.1474330000 -38.0319070000 30.8051990000 - H -33.3330020000 -45.4259690000 55.8748250000 - H -32.7501150000 -46.1077090000 57.0944020000 - H -27.5529290000 -54.8653310000 35.3857250000 - H -27.4620840000 -55.7524250000 34.1623250000 - H -32.1420600000 -38.0521590000 40.4695750000 - H -32.5955360000 -39.1036630000 41.4598240000 - H -12.8738750000 -39.6688100000 43.9484700000 - H -11.6790530000 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37.5943620000 - H -14.9935650000 -46.4706650000 36.9728150000 - H -26.4303180000 -40.5903940000 32.9674640000 - H -26.6250110000 -41.8767260000 32.1932950000 - H -23.5168200000 -32.7565910000 36.2341160000 - H -23.0503720000 -31.5455040000 35.4546350000 - H -57.5165120000 -40.5957000000 44.4848160000 - H -56.2270600000 -39.8659510000 44.7957400000 - H -20.0559470000 -58.0022120000 49.0747190000 - H -18.5473550000 -58.0140460000 49.2008380000 - H -18.5510050000 -43.0513820000 40.0804550000 - H -18.2719060000 -41.9541120000 39.0754690000 - H -60.4636800000 -44.9420060000 38.8626930000 - H -60.8352570000 -46.3951400000 38.6571980000 - H -22.6081930000 -48.7862400000 29.3665540000 - H -22.9493620000 -49.1512460000 27.9374740000 - H -29.6870710000 -35.9001420000 45.9187110000 - H -29.6402540000 -34.6866340000 45.0147730000 - H -17.6479330000 -39.7679140000 34.3670630000 - H -17.8908000000 -38.6392130000 33.3878060000 - H -23.0699750000 -36.7956000000 37.7961620000 - H -21.6791020000 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31.5660300000 - H -18.6130270000 -36.0456500000 30.2264370000 - H -19.3132300000 -52.4800150000 31.3750360000 - H -19.5100900000 -51.1823650000 30.6205510000 - H -17.7442670000 -45.2273620000 36.2735340000 - H -18.8592440000 -46.2446150000 36.1555630000 - H -17.3829890000 -41.4036390000 45.2345690000 - H -18.6268020000 -41.7138890000 44.4292320000 - H -19.6949730000 -37.6568950000 53.7937330000 - H -21.0429000000 -38.2551960000 54.1358190000 - H -59.9946230000 -43.8707030000 42.5954970000 - H -60.4257100000 -42.5443630000 42.0065300000 - H -24.9055490000 -37.2536280000 30.2432340000 - H -25.4999650000 -37.2373150000 31.6354620000 - H -19.9476500000 -36.8945550000 42.5217440000 - H -18.7854240000 -37.0198170000 43.4837390000 - H -15.7627710000 -41.1890210000 59.6947290000 - H -17.1734670000 -40.7471280000 60.0211690000 - H -30.9057160000 -36.9437270000 38.9548890000 - H -29.7868910000 -37.5560120000 39.7705080000 - H -34.4431830000 -45.9319750000 46.6331650000 - H -34.5347490000 -46.7273730000 47.9180200000 - H -20.8263420000 -46.3198720000 51.9287170000 - H -20.5278860000 -45.0200630000 51.2122550000 - H -26.0285250000 -44.9844810000 37.7901560000 - H -24.6618600000 -44.3874550000 37.5299960000 - H -23.1852900000 -45.2476940000 44.8805510000 - H -22.3447590000 -45.3984440000 46.1306210000 - H -28.3550610000 -40.7655080000 59.2059530000 - H -26.9788650000 -40.2791200000 58.8041970000 - H -22.5400450000 -43.2402200000 37.7392740000 - H -22.4036050000 -44.7079740000 38.0842070000 - H -15.8471850000 -39.6494440000 44.2909060000 - H -16.8542900000 -38.7058850000 43.6685480000 - H -34.7284180000 -39.6980280000 38.6766300000 - H -34.2727290000 -38.7272650000 39.7452100000 - H -30.6259800000 -43.0511710000 36.0042970000 - H -32.1106460000 -43.2144020000 36.2513150000 - H -26.6044730000 -40.8162570000 39.4440180000 - H -27.7550180000 -40.5552780000 40.3927170000 - H -27.1930720000 -38.4051720000 40.0548320000 - H -27.7704740000 -38.3777080000 38.6556360000 - H 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54.2983160000 - H -31.6978280000 -39.7044110000 27.4164160000 - H -30.6260320000 -38.9624350000 26.6465980000 - H -34.6855600000 -37.0761390000 40.2297570000 - H -35.5584870000 -37.0383740000 41.4660690000 - H -20.1054760000 -38.3606220000 33.9428750000 - H -21.3017390000 -38.6122920000 34.8359110000 - H -33.9996640000 -35.6042640000 36.3898690000 - H -34.8045320000 -36.8859290000 36.3522430000 - H -21.8983950000 -38.8482340000 45.0975800000 - H -21.1867670000 -38.3291350000 43.8663140000 - H -19.1016320000 -38.8889470000 41.9726920000 - H -18.6378460000 -40.2420400000 42.4686120000 - H -25.4465900000 -41.3773800000 37.2100950000 - H -26.1033580000 -42.6934880000 37.5684400000 - H -23.3397710000 -29.5562960000 44.4215490000 - H -22.8878580000 -30.9839280000 44.1989780000 - H -16.5152670000 -39.8540430000 38.0428970000 - H -15.1317910000 -40.3941210000 38.3365020000 - H -13.4723590000 -35.5287980000 32.4492560000 - H -13.3578940000 -37.0357670000 32.3607300000 - H -22.6562150000 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34.6538190000 - H -31.7989370000 -29.6756700000 34.8327280000 - H -33.0872540000 -29.1909390000 34.2025140000 - H -19.2654860000 -60.4425240000 36.6411780000 - H -19.4549350000 -59.6919090000 37.9421710000 - H -62.7199550000 -43.3440490000 62.1540810000 - H -61.7252560000 -43.2491960000 61.0167710000 - H -18.2200160000 -43.5712270000 56.6855140000 - H -17.7154640000 -43.5962500000 55.2583850000 - H -35.1612170000 -34.6232850000 42.0501270000 - H -35.9279820000 -33.4106210000 42.5332570000 - H -25.7914890000 -32.7704400000 45.9484530000 - H -25.0845570000 -33.9603970000 45.3351470000 - H -16.0107850000 -57.7972720000 53.2715300000 - H -15.8431020000 -58.1428470000 54.7358920000 - H -30.1451560000 -51.7722160000 55.6389120000 - H -30.2870200000 -52.5739310000 56.9152440000 - H -23.7170490000 -47.9348680000 58.5328020000 - H -24.7570290000 -48.2311160000 59.5923180000 - H -19.8224660000 -30.0341690000 59.3229230000 - H -19.4314160000 -28.6782220000 59.8709950000 - H -23.0654820000 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37.0554040000 - H -22.0195450000 -47.5831730000 38.2444070000 - H -27.2184050000 -60.2586150000 46.6217540000 - H -28.3486950000 -60.3921310000 47.6200100000 - H -61.5633450000 -40.8680260000 57.6165880000 - H -60.4851330000 -41.5784610000 56.8262480000 - H -26.9478750000 -37.8489530000 1.9919390000 - H -27.2147300000 -39.0516160000 2.8718740000 - H -17.0692350000 -42.7985230000 42.2260370000 - H -16.2826710000 -41.9069740000 43.1632420000 - H -18.2296820000 -44.4011880000 53.5552940000 - H -19.6530130000 -43.9345120000 53.3356630000 - H -19.7543450000 -31.3179780000 27.1042530000 - H -18.5012930000 -32.1368090000 26.8778220000 - H -30.3122160000 -47.4200700000 53.3014270000 - H -30.3160710000 -46.0919760000 52.5747590000 - H -22.4368290000 -37.9133960000 42.4459280000 - H -23.5509860000 -37.8110960000 41.4260830000 - H -23.6987220000 -35.6284670000 55.6942870000 - H -23.7609130000 -36.6944480000 56.7674660000 - H -13.4383040000 -46.4999700000 51.1095980000 - H -12.1895210000 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53.1654300000 - H -26.3344140000 -48.2168210000 52.8561670000 - H -26.4035750000 -39.6845360000 48.9494800000 - H -27.7069050000 -40.4219910000 49.1717100000 - H -24.0389420000 -39.7720870000 44.9300990000 - H -25.4479600000 -40.2064140000 44.5866980000 - H -29.4141250000 -43.4003610000 58.3645510000 - H -28.6248210000 -43.5808270000 57.0853610000 - H -23.6585990000 -45.2507550000 51.4454150000 - H -23.2411030000 -44.8109650000 52.8325620000 - H -10.6512590000 -43.8267550000 52.9621920000 - H -11.5234600000 -42.6160890000 53.2180220000 - H -27.5855790000 -48.6090790000 50.9151350000 - H -27.8898040000 -50.0155700000 51.3853750000 - H -20.5955450000 -37.5894580000 57.2346450000 - H -21.0825010000 -36.5231860000 56.2766090000 - H -15.5389310000 -43.9917730000 56.1716410000 - H -14.2080270000 -44.3298640000 55.5342370000 - H -28.3101920000 -37.0569680000 56.8847320000 - H -26.8618350000 -37.2685470000 56.4982180000 - H -30.3460750000 -48.0348880000 46.3152670000 - H -30.2550260000 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58.6321730000 - H -2.7006490000 -33.5401650000 53.1659390000 - H -3.0325250000 -32.7402780000 54.4076850000 - H -24.0815360000 -36.7596740000 52.7767950000 - H -23.1917970000 -37.7924570000 52.1182980000 - H -25.9965700000 -52.9462380000 54.4584120000 - H -24.4857230000 -53.0402550000 54.4783600000 - H -13.7528550000 -36.0512000000 61.2594470000 - H -13.1935410000 -36.5925430000 59.9609830000 - H -28.2925170000 -45.7496000000 61.5524280000 - H -29.7991430000 -45.7277370000 61.6990410000 - H -11.5321110000 -33.3102850000 33.8290710000 - H -11.7553360000 -34.7601080000 33.4547980000 - H -26.9838650000 -45.7170980000 54.9902050000 - H -28.4169320000 -46.1339970000 54.7364170000 - H -24.5517900000 -40.4507420000 58.7203290000 - H -24.8882990000 -40.3369360000 57.2486960000 - H -2.3978380000 -47.3787710000 52.6149620000 - H -1.7077170000 -47.0854750000 53.9301060000 - H -25.6034570000 -44.7556860000 56.2487120000 - H -25.5760700000 -46.0383120000 57.0524640000 - H -15.4502480000 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32.8583140000 - H -13.2385850000 -61.0948730000 33.9153250000 - H -12.8704860000 -46.3695890000 41.0456330000 - H -13.8244380000 -45.4024470000 41.7138450000 - H -31.3202930000 -56.6280730000 44.1972680000 - H -31.0613570000 -57.7883860000 45.1345620000 - H -11.5341620000 -61.5159950000 37.9884800000 - H -12.9010150000 -61.6771950000 37.3579070000 - H -3.6914330000 -48.9929540000 35.4278030000 - H -4.4964180000 -50.2745270000 35.4660780000 - H -8.8095410000 -53.2718850000 44.2868300000 - H -7.9575320000 -52.2968960000 45.0712860000 - H -9.6205560000 -42.7640730000 35.6142290000 - H -10.8888690000 -41.9383620000 35.6526760000 - H -5.3440080000 -53.6677270000 41.3104990000 - H -5.6708140000 -54.4083510000 42.5897840000 - H -8.0181910000 -55.5698630000 44.6074600000 - H -6.9345220000 -56.6138910000 44.4414390000 - H -22.2237660000 -52.9260170000 36.2744030000 - H -22.9993920000 -51.7631720000 36.8558570000 - H -4.6439700000 -1.5927510000 41.4734580000 - H -3.5642620000 -0.5393160000 41.3453950000 - H -59.2566840000 -46.5422640000 51.0171790000 - H -60.0001260000 -47.7824460000 51.4656600000 - H -4.7823360000 -35.5222070000 41.6877710000 - H -4.4869880000 -36.1570920000 40.3455390000 - H -11.2706400000 -53.9791760000 37.9649660000 - H -12.6167890000 -54.3200590000 37.3619930000 - H -7.8051230000 -29.0563290000 2.0784980000 - H -7.6820430000 -28.7184260000 0.6079310000 - H -10.3986190000 -49.9236880000 28.5248390000 - H -9.8641430000 -48.5292120000 28.7731680000 - H -10.1163910000 -61.2469040000 33.9942260000 - H -10.9330500000 -60.8303570000 35.1989880000 - H -0.7333750000 -42.2307980000 39.9499730000 - H -1.7274590000 -42.7072090000 40.9876280000 - H -27.7927370000 -55.8677040000 45.6828970000 - H -29.1271390000 -56.5209980000 45.3922540000 - H -14.3845940000 -49.3366720000 63.1553560000 - H -13.3065190000 -49.3715430000 62.0930790000 - H -9.0419590000 -53.0142800000 34.5631300000 - H -8.3388960000 -53.9529810000 35.5204380000 - H -2.9745760000 -44.7775810000 32.2803650000 - H -2.5750580000 -43.7989560000 33.3641420000 - H -6.9796830000 -1.5054220000 43.6735720000 - H -7.2809120000 -2.5596090000 42.6296150000 - H -1.6869590000 -54.5403670000 43.8071840000 - H -3.0684130000 -55.1481850000 43.6887110000 - H -61.8501200000 -58.6359370000 41.4096050000 - H -61.5633500000 -59.9095640000 42.1761110000 - H -16.7772470000 -53.7613180000 33.0100350000 - H -17.3136960000 -53.8986740000 34.4190250000 - H -24.3917810000 -54.6865730000 40.2470080000 - H -25.5250720000 -54.6969890000 39.2432950000 - H -15.2689160000 -60.3327840000 37.0298220000 - H -14.6353620000 -60.8276180000 38.3126480000 - H -58.5959760000 -59.5308040000 40.8844190000 - H -58.1033780000 -59.5702140000 39.4534440000 - H -34.2001880000 -60.2524390000 39.9793150000 - H -33.3404130000 -59.6423030000 38.8928460000 - H -16.2954400000 -50.3960960000 34.2262320000 - H -16.9109120000 -51.7758080000 34.1288370000 - H -11.2573160000 -55.1921710000 1.0761340000 - H -9.9924720000 -55.8909870000 0.6247790000 - H -9.0673490000 -34.4290550000 38.0493540000 - H -9.4891740000 -35.2821290000 36.8719730000 - H -4.5496080000 -53.8878290000 39.4153540000 - H -6.0163970000 -53.7743130000 39.0582310000 - H -13.8861360000 -58.3281810000 29.3502960000 - H -13.4759460000 -59.5707360000 28.5889190000 - H -2.7834000000 -45.4607110000 40.8807080000 - H -1.4869210000 -44.8291240000 40.4201280000 - H -34.6663070000 -50.8056730000 44.2212100000 - H -34.2345970000 -49.4169210000 44.6417950000 - H -8.8233360000 -60.4015840000 35.8678120000 - H -7.3546690000 -60.0590960000 35.7350900000 - H -1.8078230000 -59.0688040000 43.1836040000 - H -0.8616490000 -57.9245960000 43.4793050000 - H -4.7602050000 -58.6130940000 60.6853550000 - H -5.6780760000 -57.4290080000 60.9029470000 - H -9.7433330000 -58.9561710000 43.4118500000 - H -9.1858010000 -60.3163190000 43.7738610000 - H -11.4310540000 -60.8984160000 47.8545570000 - H -11.6505270000 -59.5761090000 48.5582830000 - H -7.2563750000 -47.0731870000 38.9524280000 - H -6.1011590000 -46.1517820000 39.2816470000 - H -17.9293880000 -53.7355790000 38.3027020000 - H -18.6545560000 -54.2151170000 37.0633200000 - H -15.6030750000 -52.5033320000 62.9286780000 - H -14.5477130000 -52.0301840000 61.9518290000 - H -9.1846410000 -30.2397130000 42.7376630000 - H -7.7499260000 -30.7170670000 42.8126550000 - H -13.3228160000 -48.5612300000 38.9904280000 - H -11.9146270000 -49.1089150000 38.8958740000 - H -10.8598390000 -47.5582480000 60.8843430000 - H -10.9260270000 -48.9780190000 61.4056530000 - H -6.7074020000 -28.7548260000 44.9006550000 - H -7.9576640000 -29.0861520000 45.6873960000 - H -58.0419200000 -57.1014180000 44.6590130000 - H -57.3096620000 -58.1862440000 45.4198330000 - H -16.8742420000 -54.1477890000 48.2428480000 - H -15.9975410000 -53.2956340000 47.3500310000 - H -0.0955660000 -57.3452960000 45.5939730000 - H -0.6772960000 -56.0489150000 45.0715930000 - H -16.7666730000 -56.6090160000 33.5753340000 - H -17.6106650000 -56.7326960000 34.8260450000 - H -8.9778010000 -47.6188990000 40.4086880000 - H -9.2100200000 -48.3925800000 39.1283020000 - H -31.8873490000 -41.2150550000 45.6324960000 - H -32.7813880000 -42.3630800000 45.2146090000 - H -19.2145830000 -42.0401910000 34.7558480000 - H -19.5789820000 -40.6814880000 34.1963540000 - H -10.1828710000 -50.7248170000 39.3744190000 - H -10.0088960000 -49.8280500000 38.1671750000 - H -7.0407590000 -52.4691300000 42.0007910000 - H -8.1306070000 -52.0275530000 42.9542770000 - H -4.1514480000 -60.0581720000 42.0693250000 - H -5.5083390000 -60.7111560000 41.9132630000 - H -14.4194560000 -50.9911870000 37.7980490000 - H -14.4513720000 -51.1170120000 39.3063740000 - H -8.0728790000 -52.9772780000 32.4499310000 - H -7.4380680000 -51.7945280000 33.1499410000 - H -17.0935870000 -34.7881540000 35.1600490000 - H -15.8790850000 -33.9961320000 34.7246370000 - H -4.5958640000 -43.0700190000 48.0972520000 - H -6.0949230000 -43.1496620000 48.2931520000 - H -5.8226500000 -49.0587400000 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21.5832690000 - H -23.5726950000 -30.2156490000 14.1519850000 - H -24.2462280000 -31.5084470000 14.5605450000 - H -24.8855800000 -14.4192670000 6.9134100000 - H -26.1393790000 -15.0863440000 6.3891090000 - H -11.7661180000 -10.9977740000 61.2057500000 - H -13.2796560000 -11.0305490000 61.2010560000 - H -27.2956930000 -11.7892520000 7.9355700000 - H -27.1827500000 -13.0682940000 7.1335790000 - H -7.8440280000 -15.6929610000 3.6654450000 - H -9.0847550000 -14.8287760000 3.5901030000 - H -25.6667400000 -13.0535830000 16.7646650000 - H -24.3524630000 -13.7309670000 16.4395180000 - H -15.0183470000 -12.2161160000 11.2669880000 - H -14.3916110000 -12.9337810000 12.4434470000 - H -31.6891920000 -12.8827180000 21.8708650000 - H -31.0707880000 -12.1030450000 20.7299960000 - H -29.6202110000 -15.6937460000 6.8996410000 - H -29.8020590000 -16.8925820000 5.9932100000 - H -19.1995200000 -13.1413090000 25.9881560000 - H -18.3237830000 -11.9144310000 25.8476210000 - H -25.4061570000 -13.8230210000 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24.6185190000 - H -17.4927280000 -7.6016610000 24.9772040000 - H -18.8101490000 -32.1061710000 6.7262450000 - H -19.1484080000 -32.8581220000 7.9959080000 - H -25.7663720000 -13.5984350000 14.3176950000 - H -25.6210200000 -13.9473330000 12.8517350000 - H -4.5191360000 -3.0642200000 7.4390810000 - H -4.8171430000 -3.1717420000 8.9194610000 - H -30.2686030000 -7.0530230000 2.5179330000 - H -29.9434940000 -7.7899660000 3.7997730000 - H -29.7770970000 -17.5528740000 15.0363500000 - H -30.1427820000 -16.4709250000 14.0425920000 - H -21.4425160000 -17.1677040000 8.6020680000 - H -20.1437790000 -16.4130520000 8.7909460000 - H -0.9820500000 -28.0825460000 6.9844000000 - H -0.8167130000 -28.8019800000 5.6626690000 - H -28.7085530000 -61.9754910000 3.7586020000 - H -29.2243610000 -63.3438260000 3.3668160000 - H -23.6833030000 -23.3072450000 6.3057760000 - H -23.3143780000 -21.9864290000 6.9470530000 - H -50.8302240000 -6.8493150000 21.6316280000 - H -51.1752030000 -5.9885550000 20.4349750000 - H 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5.1093340000 - H -6.3660120000 -23.5269870000 4.0979850000 - H -6.9930030000 -24.8727250000 4.3942400000 - H -7.3189070000 -16.3487450000 62.1559330000 - H -8.4618130000 -16.4974530000 61.1743290000 - H -13.8363440000 -19.9279670000 9.7019920000 - H -12.9831390000 -20.7286930000 8.7413810000 - H -11.8412130000 -23.9551940000 7.4735520000 - H -12.6158530000 -22.6666390000 7.6509080000 - H -9.3657660000 -22.3420860000 4.0828760000 - H -8.3261700000 -23.2739010000 4.6684140000 - H -12.5784360000 -30.3583150000 61.9421210000 - H -13.0777560000 -31.5250910000 62.7674730000 - H -3.6379700000 -17.4865520000 3.2914920000 - H -4.0874480000 -18.7551170000 3.9847500000 - H -30.6439250000 -32.0658760000 11.9264050000 - H -29.7383180000 -32.8669390000 11.0153240000 - H -6.5205350000 -27.0349560000 5.1673790000 - H -7.5886860000 -27.3517800000 4.1424050000 - H 0.5041650000 -15.3288530000 62.5794730000 - H -0.2518880000 -16.0333740000 61.4731600000 - H -4.5241470000 -15.8034250000 6.4831600000 - H 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4.0890280000 - H -15.6736320000 -30.7031080000 2.5941020000 - H -16.0807780000 -30.0545380000 1.2881600000 - H -0.3983320000 -31.5131790000 1.7897080000 - H -1.7440620000 -31.6515300000 2.4692430000 - H -29.6582890000 -27.2349380000 6.8987570000 - H -30.2441520000 -28.6280620000 6.8100710000 - H -8.7480210000 -19.8246950000 4.2319360000 - H -8.9931170000 -19.7542530000 2.7396690000 - H -14.9986750000 -21.6702800000 24.8237880000 - H -15.6677760000 -21.9034560000 26.1616330000 - H -5.8591740000 -6.1736370000 4.6589950000 - H -5.0579450000 -6.3775980000 5.9271940000 - H -62.1200590000 -23.7635620000 5.3037880000 - H -62.6983770000 -23.0439800000 6.5036400000 - H -8.6012030000 -25.3694390000 61.0851390000 - H -9.3017100000 -26.6173240000 61.5790690000 - H -61.1741370000 -10.1802760000 1.4083430000 - H -59.7345820000 -9.7388560000 1.5655780000 - H -35.5524270000 -19.2367050000 13.7892950000 - H -35.9825450000 -20.0651740000 14.9811560000 - H -12.2771070000 -25.2837030000 61.5347440000 - H 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20.0041110000 - H -4.1253300000 -25.7479040000 19.5213890000 - H -29.3520830000 -12.4858310000 14.1581060000 - H -29.4172930000 -13.9838590000 13.9494080000 - H -59.7791970000 -2.5168900000 6.9990300000 - H -60.9317140000 -3.3746190000 6.5216410000 - H -16.6642590000 -31.0322660000 5.5448230000 - H -16.5049120000 -32.4745690000 5.1132360000 - H -15.1457490000 -30.7409230000 7.0332980000 - H -15.7371600000 -29.3505190000 7.1276620000 - H -3.6758580000 -6.0081020000 10.9371050000 - H -2.3007650000 -5.4588130000 10.6219900000 - H -15.7989110000 -17.8215130000 5.7426910000 - H -15.0505760000 -16.5144520000 5.8959330000 - H -6.6023000000 -9.0109940000 6.9550340000 - H -7.5737150000 -9.7069450000 7.8844950000 - H -13.6501080000 -17.8764750000 11.7714190000 - H -15.0231330000 -17.5135410000 12.2958010000 - H -14.8047300000 -61.8925540000 4.2042860000 - H -14.1228440000 -63.2132540000 3.9167460000 - H -12.0147180000 -9.4841120000 25.7323870000 - H -12.1645540000 -10.2987500000 24.4651820000 - 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35.6688220000 - H -15.1620390000 -29.6560380000 36.5138780000 - H -14.8187030000 -28.2409510000 36.9280560000 - H -18.5852180000 -25.8731030000 31.4115170000 - H -18.2274870000 -24.4574070000 31.8111780000 - H -15.9662480000 -18.1639330000 40.0567710000 - H -16.1865830000 -18.6480050000 38.6393710000 - H -19.0577830000 -18.4939420000 39.8425740000 - H -19.3765220000 -18.3669070000 41.3170790000 - H -26.8536000000 -21.2351760000 31.3423300000 - H -25.8415220000 -22.3131550000 31.0174380000 - H -10.7824420000 -10.4443240000 31.4947680000 - H -10.3559940000 -9.5376040000 32.6296230000 - H -21.9895800000 -14.6300370000 2.9277480000 - H -22.0887610000 -14.2095560000 1.4767990000 - H -27.1828410000 -26.5098390000 42.8614090000 - H -27.2242080000 -25.7079630000 44.1448330000 - H -19.3759580000 -2.9663790000 44.3732810000 - H -20.4070430000 -3.7625190000 43.6019710000 - H -30.5179470000 -6.2209620000 5.7690620000 - H -31.1677020000 -5.9148480000 4.4363930000 - H -3.3447820000 -8.9257340000 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45.7451400000 - H -22.1712550000 -14.9303050000 45.8207590000 - H -13.9297970000 -26.9653260000 39.0122250000 - H -14.9425480000 -27.1684510000 40.1190090000 - H -0.7770490000 -8.9712380000 34.5775700000 - H 0.1742380000 -9.0607850000 33.4032910000 - H -26.0818460000 -22.0481510000 27.3928320000 - H -25.5380300000 -21.8710440000 28.7945420000 - H -19.5834680000 -25.8214260000 34.4314650000 - H -19.7857640000 -26.9829790000 33.4818510000 - H -20.9892400000 -15.7641980000 38.6893570000 - H -21.1664090000 -16.5756580000 39.9550740000 - H -29.6660600000 -29.5896360000 45.0988120000 - H -29.9711070000 -28.4560540000 46.0547570000 - H -23.2782760000 -29.0511200000 39.8803140000 - H -22.6236530000 -30.4079430000 39.7306600000 - H -21.1372240000 -27.3502850000 60.7982150000 - H -19.8702390000 -27.2753420000 61.6234600000 - H -16.7457270000 -15.0962180000 43.7853510000 - H -17.8557790000 -15.0048300000 44.8106930000 - H -29.3550580000 -29.5403200000 34.5469300000 - H -29.8923270000 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H -22.3814120000 -17.1940290000 61.0161580000 - H -4.3424120000 -15.6155270000 48.9354770000 - H -3.8377060000 -14.2007880000 49.1243680000 - H -15.1629290000 -28.7460310000 47.1138160000 - H -15.1494600000 -28.7710780000 45.6001820000 - H -19.7624470000 -21.6352610000 47.7112620000 - H -20.5642810000 -22.2902720000 48.8157610000 - H -17.4461500000 -60.5944420000 60.9370410000 - H -16.9976030000 -60.2803490000 59.5256420000 - H -19.9254680000 -25.8155550000 53.0554280000 - H -20.9403270000 -26.6292050000 53.8299800000 - H -22.9497970000 -25.8760250000 58.8928800000 - H -22.9273580000 -25.1264780000 57.5777490000 - H -18.3476080000 -19.2135840000 49.2311660000 - H -17.3944140000 -18.7574860000 50.3152750000 - H -25.2369630000 -17.5235740000 61.3795140000 - H -24.3427400000 -18.6853650000 61.0020210000 - H -20.0149680000 -29.7173380000 49.9854980000 - H -19.0234640000 -30.2756610000 48.9869530000 - H -0.5635690000 -26.1279620000 56.0061950000 - H 0.3114850000 -27.3311800000 55.7261150000 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54.5636230000 - H -27.5208570000 -30.3741060000 55.5212090000 - H -31.0255180000 -2.3375110000 24.1106270000 - H -30.4324300000 -1.5821380000 25.2809060000 - H -23.5326270000 -16.9148550000 52.1461560000 - H -24.6201550000 -16.0167650000 52.6962580000 - H -31.9608840000 -30.3779360000 54.1469630000 - H -31.9999960000 -28.9628300000 53.6104540000 - H -25.6348910000 -21.1372940000 42.4299340000 - H -25.9604820000 -21.6438990000 43.8189030000 - H -21.5449240000 -30.1924880000 52.2623320000 - H -22.9997200000 -30.5914410000 52.1346590000 - H -22.2483880000 -29.9038670000 47.4695510000 - H -20.7981010000 -30.3116880000 47.6186920000 - H -33.4524950000 -9.1968390000 54.4165160000 - H -34.3527100000 -10.3511730000 54.8025490000 - H -24.7100790000 -29.7382890000 60.5274400000 - H -25.6431210000 -29.0854750000 61.5250180000 - H -27.0545130000 -31.2933460000 62.1396960000 - H -28.3327360000 -31.3082490000 61.3286350000 - H -31.7445930000 -18.2602750000 52.8626120000 - H -32.5669700000 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H -0.9815910000 -16.6166470000 48.4707910000 - H -22.2330260000 -30.3606840000 60.3434650000 - H -22.6916480000 -30.3387960000 58.9008700000 - H -22.9135810000 -14.9811370000 39.9904360000 - H -24.4061940000 -14.7291880000 39.9675220000 - H -23.1726390000 -26.7631240000 23.7248630000 - H -23.1060710000 -26.7859970000 22.2125990000 - H -20.1345890000 -1.2160160000 55.1139920000 - H -20.3326840000 0.2457630000 54.7736160000 - H -31.5243790000 -23.8669860000 54.4753520000 - H -31.1496530000 -22.8080170000 55.4902710000 - H -17.7531210000 -29.9906090000 51.8079180000 - H -19.1430370000 -30.3809910000 52.2635840000 - H -28.0044850000 -20.6588810000 57.1073410000 - H -28.6543200000 -20.5242460000 55.7466480000 - H -20.1570530000 -27.6665160000 36.9671110000 - H -20.2968670000 -28.2597090000 35.5813010000 - H -23.7545910000 -23.9779780000 48.6171600000 - H -24.6908210000 -23.5611600000 49.7314450000 - H -5.7110320000 -19.7672540000 53.7641820000 - H -4.2034100000 -19.6895040000 53.8778780000 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9.4783980000 -32.0828940000 - H -55.1941080000 9.9455150000 -32.7884070000 - H -57.7584660000 3.0819200000 -37.1095840000 - H -57.7437680000 2.3898590000 -35.7632080000 - H -59.6171810000 7.4175550000 -36.8380570000 - H -60.3158640000 6.1447170000 -36.4095470000 - H -4.2754300000 10.2999800000 -33.0064320000 - H -4.2857290000 11.6264740000 -32.2769100000 - H -54.6356870000 6.7602280000 -57.4672680000 - H -55.0426540000 5.5852000000 -58.3307380000 - H -54.6865010000 9.1165840000 -30.5865240000 - H -53.8134100000 9.0497270000 -29.3515590000 - H -48.4960010000 5.8415410000 -45.3400220000 - H -48.0489160000 7.2878970000 -45.3320870000 - H -1.4645750000 5.1913420000 -28.4117420000 - H -2.5230010000 6.1794970000 -27.9699510000 - H -59.7727000000 11.3782900000 -52.8594690000 - H -59.9889330000 12.8705020000 -52.7236750000 - H -2.0151540000 7.3504620000 -32.8545340000 - H -2.7090140000 8.6504610000 -33.2016030000 - H -30.7167970000 0.7454510000 -31.4034320000 - H -30.4254210000 1.4729740000 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24.6155690000 -50.0841510000 - H -53.2453750000 34.4291120000 -50.1458520000 - H -51.8145230000 34.6694350000 -49.7136480000 - H -58.6612290000 25.6461710000 -58.0732850000 - H -58.5913720000 24.9719210000 -56.7196220000 - H -61.1016930000 21.5268830000 -47.4421700000 - H -60.0249570000 21.3302720000 -46.3962840000 - H -51.7902870000 32.5414880000 -43.8531580000 - H -52.7991070000 32.3108810000 -44.9581460000 - H -60.2409230000 27.1938150000 -54.7335600000 - H -59.8977380000 27.2754760000 -56.2057870000 - H -62.6630490000 36.0285040000 -54.9627030000 - H -61.9010470000 37.3180460000 -54.7428590000 - H -49.0299050000 31.9936580000 -47.8455960000 - H -49.8654870000 32.1947590000 -49.0918930000 - H -43.6087920000 25.4553270000 -61.2434540000 - H -43.8061570000 24.0372280000 -60.7515800000 - H -57.7069430000 19.5088230000 -59.9112950000 - H -57.1718150000 19.5286410000 -58.4952660000 - H -62.1041830000 20.9246880000 -58.9210160000 - H -61.0713640000 21.6333020000 -58.0706930000 - H 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16.7954420000 -43.5571930000 - H -57.8977600000 29.4125340000 -41.1223780000 - H -59.1964440000 28.6451880000 -41.2508080000 - H -55.7642280000 21.9856010000 -40.3160830000 - H -56.1754450000 20.5385850000 -40.4862050000 - H -53.7310620000 20.4838030000 -39.9906880000 - H -54.0628030000 19.1868900000 -40.6976960000 - H -59.3766500000 28.6088060000 -0.6596870000 - H -60.6135650000 28.2813250000 0.1494430000 - H -1.1442420000 21.6769190000 -39.4658800000 - H -1.3555420000 21.3252850000 -40.9231370000 - H -52.7561890000 28.5054420000 -47.7629120000 - H -51.3618480000 28.9272770000 -47.3508890000 - H -51.8593340000 26.6643280000 -39.0606140000 - H -51.8444190000 25.2647400000 -38.4837020000 - H -43.2967270000 7.1666940000 -39.1634330000 - H -43.2564560000 8.3937440000 -40.0492220000 - H -44.9448740000 30.0664790000 -39.6955190000 - H -46.0779630000 29.9116280000 -40.6874990000 - H -57.0449920000 26.1815190000 -33.6900810000 - H -56.4941600000 26.1535510000 -35.0999380000 - H -56.6572830000 31.3052650000 -42.4201980000 - H -57.8322170000 30.6586100000 -43.1225260000 - H -48.0035070000 19.3240700000 -36.0953180000 - H -47.5205410000 20.3872270000 -37.0588200000 - H -52.6968090000 27.4302930000 -45.7288660000 - H -52.0453710000 26.4368220000 -44.7904960000 - H -57.7460860000 8.3965520000 -45.8161950000 - H -58.0134570000 8.2014670000 -44.3389170000 - H -4.2023790000 31.4374110000 -34.7166810000 - H -5.1498830000 30.3433190000 -35.1606360000 - H -51.8961750000 10.5796990000 -54.2745640000 - H -52.3894570000 10.3209230000 -52.8668700000 - H -57.9043120000 34.8393470000 -45.5577140000 - H -57.9151900000 36.3531320000 -45.5424380000 - H -54.4101940000 31.2438090000 -51.1711330000 - H -53.0054920000 31.5539420000 -51.6428580000 - H -57.4562330000 17.2400530000 -28.5217730000 - H -57.9553930000 16.6680140000 -29.8315470000 - H -49.8049050000 25.8567490000 -44.1291950000 - H -49.5193930000 26.7009260000 -45.3530180000 - H -55.8409160000 32.5046130000 -38.7308000000 - H 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H -60.8063900000 12.3546710000 -32.7863080000 - H -59.5994330000 11.6640140000 -33.3847580000 - H -52.7029980000 23.0377890000 -42.2496240000 - H -51.9830700000 21.7718870000 -41.8359930000 - H -47.3931330000 25.0830770000 -37.1955000000 - H -48.6449420000 24.5516810000 -36.5303030000 - H -61.9336690000 9.1476100000 -35.4034940000 - H -61.1288560000 7.9707410000 -34.8944250000 - H -50.6149910000 25.2116500000 -35.5898900000 - H -49.7495270000 26.4223860000 -35.8673500000 - H -44.8880670000 16.9322400000 -35.1608020000 - H -43.5562940000 16.9070260000 -34.4413310000 - H -53.1364840000 25.2021460000 -36.4143160000 - H -53.4373920000 24.0056910000 -37.2917240000 - H -62.9387340000 16.2369870000 -39.3664200000 - H -61.7315070000 15.5233240000 -38.7961720000 - H -51.7119750000 14.2771290000 -43.6447250000 - H -52.9961360000 14.6480520000 -42.9339210000 - H -41.4649360000 20.1989780000 -60.9857100000 - H -41.2200210000 21.5408620000 -60.3290060000 - H -34.7297850000 24.2221830000 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11.2290420000 -58.3585550000 - H -47.3458810000 10.2768510000 -57.4028230000 - H -47.1805020000 8.5801010000 -54.6091140000 - H -46.3860400000 9.7705550000 -55.1026160000 - H -35.8691500000 11.8581270000 -51.1007980000 - H -35.7525050000 12.5203430000 -49.7444210000 - H -43.7712760000 15.6614310000 -50.6702470000 - H -44.5470360000 16.0191910000 -49.4204080000 - H -41.3297490000 26.8731380000 -53.4897940000 - H -41.4843380000 27.8694290000 -54.6191300000 - H -29.4973230000 10.0120050000 -52.7355930000 - H -28.0464000000 10.1093970000 -53.1565820000 - H -42.8475600000 6.7964590000 -59.3351630000 - H -42.7268800000 7.5543980000 -60.6401000000 - H -39.8806300000 6.0832700000 -39.9037430000 - H -38.9760210000 6.6505160000 -38.8305180000 - H -45.3039470000 3.8450540000 -56.1749680000 - H -46.8029430000 3.7304380000 -55.9967210000 - H -0.7592420000 7.7059190000 -42.7654210000 - H -1.2450110000 7.1650480000 -41.4374970000 - H -40.6684310000 2.9177150000 -54.7270470000 - H -42.1065830000 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26.5805370000 -25.1487320000 - H -50.0735610000 19.7855880000 -1.3855590000 - H -50.6695360000 20.2027460000 -2.7132220000 - H -49.0892960000 5.1266190000 -30.3169930000 - H -48.3218260000 5.2753180000 -29.0205470000 - H -52.7835890000 19.4401340000 -16.9388110000 - H -52.8371650000 19.4603730000 -18.4516280000 - H -41.5281350000 20.3186140000 -21.8978150000 - H -41.2362260000 21.5478180000 -22.7319260000 - H -2.8551710000 32.3454640000 -31.7221680000 - H -1.8376060000 32.1685360000 -30.6153010000 - H -57.9929390000 25.3678360000 -16.2205230000 - H -59.4445030000 24.9656370000 -16.3724880000 - H -48.8444760000 24.6566060000 -21.1093990000 - H -48.3088600000 25.3604140000 -22.3380830000 - H -33.2211760000 3.6335530000 -18.5544340000 - H -34.1840580000 2.4756890000 -18.7096890000 - H -58.6895000000 29.6974080000 -30.0361420000 - H -59.7205990000 29.9752130000 -28.9630370000 - H -46.4911680000 10.2163620000 -28.7351820000 - H -46.7506970000 8.8864740000 -29.4104130000 - H -31.7824750000 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23.3020970000 -6.6909660000 - H -58.5149590000 2.2143440000 -6.9894870000 - H -57.1295160000 2.4114720000 -7.5670540000 - H -51.4450710000 19.2286080000 -8.3724750000 - H -52.2285320000 20.3972060000 -7.8134920000 - H -55.0118270000 18.6365560000 -2.5432430000 - H -54.1332660000 17.4156210000 -2.3719390000 - H -60.2240990000 23.9684410000 -5.4884520000 - H -61.1909300000 25.1027340000 -5.7539940000 - H -55.0351440000 15.6460620000 -12.0532150000 - H -53.5876420000 15.3397060000 -12.3738080000 - H -61.5751540000 30.0346470000 -12.0046280000 - H -60.9655950000 31.3913470000 -11.7223190000 - H -46.8307690000 20.3993730000 -9.5322300000 - H -46.2951240000 18.9837590000 -9.5640980000 - H -57.1417140000 26.9391410000 -6.1762400000 - H -56.0592870000 26.1496380000 -6.8811720000 - H -48.3039090000 59.1109240000 -5.9357430000 - H -48.4632280000 60.5803200000 -6.2634430000 - H -42.7103430000 30.1599970000 -9.8846930000 - H -42.1778410000 31.4610040000 -9.3228070000 - H -54.5406850000 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21.9225760000 -13.0700150000 - H -48.9320100000 60.8398990000 -14.0619370000 - H -49.1207540000 62.3188870000 -14.3243580000 - H -53.1766580000 18.2645270000 -9.1573450000 - H -53.9768880000 18.7003750000 -10.3662970000 - H -57.4487780000 34.1474100000 -59.5794180000 - H -56.3055000000 33.8573590000 -60.5284610000 - H -59.2454660000 17.9472310000 -5.3518830000 - H -59.1239800000 16.9043480000 -6.4425390000 - H -46.1199950000 30.6061910000 -15.6108970000 - H -46.0549460000 32.1177390000 -15.6646430000 - H -58.7979420000 20.6073430000 -7.5936940000 - H -58.6385050000 21.7133620000 -8.6150640000 - H -54.1602210000 14.1750700000 -15.5059430000 - H -54.6765070000 14.3582370000 -14.0946340000 - H -57.3086020000 11.9768600000 -30.8071990000 - H -57.6839910000 11.9457370000 -29.3409070000 - H -49.5348450000 12.8145360000 -11.4325800000 - H -49.7649570000 13.7218810000 -12.6223990000 - H -30.7021790000 16.2219100000 -6.9855660000 - H -29.8457080000 17.0328400000 -6.0364910000 - H -57.6197660000 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29.1654350000 -12.1275200000 - H -47.2746480000 22.6924570000 -9.2799020000 - H -46.0940690000 22.4170210000 -8.3731150000 - H -50.2532610000 19.7719140000 -16.5334420000 - H -50.5002940000 21.2392640000 -16.2546030000 - H -55.3640280000 7.4785590000 -11.2155090000 - H -55.9521530000 7.5009380000 -12.6103220000 - H -57.7379560000 13.0633550000 -1.8846950000 - H -58.4850200000 13.6515460000 -3.0627530000 - H -51.7518340000 6.6291840000 -17.8536490000 - H -52.8573110000 6.9870800000 -18.8240750000 - H -63.2288790000 30.1516780000 -8.6320820000 - H -62.0864340000 30.9250290000 -8.0086690000 - H -56.2375210000 30.9469930000 -17.5588730000 - H -55.3863330000 32.0834450000 -18.0840910000 - H -59.9937000000 18.1084950000 -3.2708200000 - H -58.8975760000 17.1898290000 -2.7743730000 - H -46.6953490000 27.5579000000 -13.7667790000 - H -47.4199010000 26.5837360000 -14.6711700000 - H -55.4307580000 29.8671800000 -5.9177570000 - H -56.2569540000 31.1086910000 -6.1784200000 - H -57.5138390000 27.4630650000 -3.4371450000 - H -58.4256350000 26.2786770000 -3.1968380000 - H -60.0316030000 14.8129230000 -27.9732000000 - H -60.2417740000 14.5755110000 -26.4928760000 - H -58.2554670000 24.1143760000 -7.9704160000 - H -59.4957640000 23.9752780000 -8.8272770000 - H -61.4149420000 19.3568500000 -4.4126920000 - H -62.2370680000 18.3387140000 -3.6515060000 - H -48.7725160000 27.7747470000 -13.0942300000 - H -49.5845320000 29.0314340000 -12.8634430000 - H -49.5035750000 24.7537740000 -11.1055410000 - H -49.5142940000 23.9900580000 -9.7984380000 - H -43.9712170000 28.2375740000 -8.6571420000 - H -44.9078970000 28.8022520000 -9.7038820000 - H -60.3673090000 17.9814080000 -7.5605280000 - H -61.5474830000 18.4170900000 -8.4027070000 - H -55.0945880000 20.1060560000 -13.6520550000 - H -55.6960790000 20.1493460000 -15.0406630000 - H -48.5294140000 24.3822020000 -13.4161770000 - H -49.4165730000 23.2624550000 -12.9151700000 - H -53.9169880000 15.5032830000 -1.4690460000 - H -52.5518250000 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4.0355590000 -3.2433600000 - H -37.1270150000 3.5308050000 -2.1236190000 - H -40.1463990000 4.5003970000 -0.2669260000 - H -39.4182040000 4.5231200000 -1.5939950000 - H -28.1574500000 17.1088140000 -11.0303330000 - H -29.1969170000 18.2088010000 -11.0681680000 - H -36.2112040000 10.6559880000 -0.7701910000 - H -35.6437880000 11.9102870000 -1.4000070000 - H -41.3136650000 19.2526070000 -7.3038500000 - H -40.5119910000 18.0559070000 -6.8378860000 - H -36.1929560000 4.1644940000 -8.0301750000 - H -35.7482400000 2.7251930000 -7.8800580000 - H -46.1688150000 31.4376460000 -6.4327480000 - H -46.3899880000 30.0274800000 -6.9371380000 - H -33.7272310000 20.2458130000 -1.4908260000 - H -33.5658000000 19.3102980000 -0.3115690000 - H -47.3296320000 14.7292960000 -2.7882420000 - H -46.7494530000 13.3479630000 -2.5709680000 - H -59.8562870000 17.2544510000 -58.8998180000 - H -59.5884330000 17.9067780000 -60.2394520000 - H -31.1124410000 2.1626260000 -5.8478310000 - H -32.1352580000 1.4047610000 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6.4322560000 -19.0418000000 - H -27.2750880000 28.8352240000 -18.0792470000 - H -27.4673600000 27.7093750000 -19.0729220000 - H -31.3974920000 4.1921380000 -29.9136690000 - H -32.4885680000 3.7108140000 -30.8462860000 - H -45.2352670000 3.5754780000 -58.8807970000 - H -45.3790710000 3.3629780000 -60.3727950000 - H -46.1407000000 -0.4435690000 -17.1209910000 - H -44.6507610000 -0.3755370000 -16.8614750000 - H -40.2644050000 12.8678850000 -9.0899540000 - H -40.5014280000 11.3996280000 -9.3726810000 - H -42.0089890000 14.6466070000 -9.5164470000 - H -40.6773010000 14.9051960000 -10.1884840000 - H -38.1978430000 16.0641480000 -59.5887770000 - H -37.7688600000 17.4709800000 -59.2300380000 - H -29.4111490000 8.2273880000 -11.8776160000 - H -30.3227230000 7.2938550000 -12.6453690000 - H -44.1143770000 10.9255980000 -63.0391590000 - H -43.9724120000 10.7299640000 -61.5446800000 - H -35.6606250000 12.7475940000 -7.9833640000 - H -35.1969290000 13.2922420000 -9.3176200000 - H -48.2001090000 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H -0.7430500000 43.3668980000 -52.6575060000 - H 0.4731830000 43.8751520000 -53.4020540000 - H -50.7898180000 30.0653590000 -61.5365010000 - H -49.3556970000 30.3844360000 -61.1712880000 - H -48.6800630000 42.5609460000 -57.3584930000 - H -50.1027010000 42.2687540000 -57.7858370000 - H -59.9311150000 3.0907490000 -52.3346130000 - H -60.2551610000 2.8181830000 -50.8811360000 - H -45.0868240000 40.6649530000 -56.4236080000 - H -44.4830850000 39.2811320000 -56.5351260000 - H -41.5211420000 49.2156050000 -49.8499040000 - H -41.8312850000 50.6567320000 -50.1946610000 - H -54.7108160000 49.1367180000 -45.7065280000 - H -55.7663680000 49.4011670000 -46.7590350000 - H -41.6377210000 38.0322810000 -56.6640840000 - H -40.4231210000 38.2785000000 -57.5335760000 - H -55.6166770000 61.1292410000 -60.9057900000 - H -55.6822270000 61.8064170000 -62.2582080000 - H -51.1609890000 40.3163790000 -40.2964190000 - H -49.8487870000 40.0857250000 -39.5775170000 - H -54.4913330000 45.6815790000 -51.4436640000 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55.7834790000 -33.6505470000 - H -56.4642280000 39.1721740000 -36.8612070000 - H -57.2476360000 38.0233600000 -36.2625490000 - H -50.1102260000 41.9400260000 -35.8238110000 - H -49.0611900000 41.9095960000 -34.7327150000 - H -44.6647900000 44.3626480000 -40.0638180000 - H -46.0402570000 44.6497990000 -40.6273160000 - H -48.7735210000 46.8601830000 -33.3037540000 - H -48.2551380000 47.2812960000 -31.9451370000 - H -47.5621870000 33.8195520000 -47.4561420000 - H -47.9746130000 32.7859650000 -46.4297410000 - H -37.3844300000 32.3381420000 -34.6711000000 - H -37.3856960000 32.5453300000 -33.1714450000 - H -51.0088550000 49.2524580000 -32.7084010000 - H -50.9836370000 50.5057150000 -31.8595150000 - H -60.5970420000 61.1774210000 -33.1325110000 - H -61.3526840000 62.1744990000 -33.9849980000 - H -46.7645900000 43.1913090000 -59.9488400000 - H -46.3274010000 44.5307010000 -59.3949530000 - H -1.1567720000 32.1409740000 -0.1905070000 - H -0.0985080000 31.6897230000 -1.1745520000 - H 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44.1789510000 -58.3518240000 - H -30.1289970000 41.5694900000 -43.0556620000 - H -30.7293690000 41.2353080000 -44.4046510000 - H -54.0122750000 48.3675050000 -49.3293370000 - H -54.4134300000 48.3198030000 -47.8703330000 - H -62.0135320000 40.3707700000 -42.1843630000 - H -62.3567460000 41.1260220000 -43.4507330000 - H -58.2255090000 32.3133860000 -31.8502800000 - H -59.4936140000 31.8815140000 -31.1450910000 - H -58.1711890000 40.4164130000 -42.3887710000 - H -57.6595240000 39.4759080000 -41.3184700000 - H -46.7200940000 38.3715170000 -37.3880110000 - H -47.3894150000 39.7012860000 -37.1130200000 - H -59.6410540000 34.0506490000 -36.0548270000 - H -58.5887900000 33.5414620000 -35.0928680000 - H -53.4930580000 47.4994710000 -39.2201870000 - H -52.9725130000 46.2820530000 -38.4861410000 - H -56.7688350000 41.9781090000 -34.6173690000 - H -55.6351250000 41.5701810000 -35.5339880000 - H -56.8664350000 43.2946970000 -29.0939700000 - H -56.1820920000 42.2663520000 -29.9692280000 - H 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4.0553900000 -38.9623690000 - H -56.5828820000 2.5740030000 -39.1564390000 - H -29.0598340000 42.2857660000 -31.2934030000 - H -28.1147540000 43.3888850000 -30.8669670000 - H -58.8117720000 41.2897650000 -34.7985950000 - H -58.8556100000 42.8026060000 -34.7627590000 - H -59.7266660000 37.3091000000 -32.1900210000 - H -60.2704920000 37.9828030000 -33.4319040000 - H -48.2601040000 43.9169090000 -32.3673840000 - H -47.4344300000 43.5233360000 -31.1610440000 - H -40.2068040000 30.8182300000 -60.4125920000 - H -39.7836150000 31.8717720000 -61.4140190000 - H -49.7400420000 37.4726250000 -39.2972510000 - H -48.7610430000 38.3927960000 -38.5995820000 - H -54.0447920000 44.3511330000 -44.7627800000 - H -53.1009400000 43.6457860000 -45.7133190000 - H -44.5723440000 39.8132680000 -42.0103290000 - H -45.9617030000 39.3114030000 -41.6791060000 - H -60.3511150000 36.3927090000 -35.9696060000 - H -59.3777150000 35.9491990000 -37.0409080000 - H -50.9265450000 35.3892660000 -38.1305980000 - H 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H -47.9287680000 52.5494160000 -59.1986360000 - H -48.6490560000 52.1679810000 -60.4744060000 - H -54.1403570000 59.3765390000 -51.5204600000 - H -53.7265920000 59.9783320000 -50.1943610000 - H -54.8490090000 48.8570320000 -56.6771900000 - H -53.7463970000 47.8410120000 -56.4677980000 - H -57.5918710000 53.7724890000 -1.4692590000 - H -58.6023440000 54.4412730000 -0.5617540000 - H -50.2424550000 55.1749490000 -60.9138030000 - H -50.4587610000 55.6971630000 -62.3182240000 - H -50.1007960000 53.4993370000 -59.4855750000 - H -51.5791970000 53.5817150000 -59.8009130000 - H -54.2349220000 37.7406430000 -42.0275310000 - H -54.4083310000 36.3826860000 -42.6738880000 - H -59.7194070000 1.0497290000 -0.8493710000 - H -58.8355210000 0.0640530000 -0.1151470000 - H -57.1431980000 60.6007100000 -0.6177680000 - H -57.5181440000 59.3969890000 0.2203050000 - H -53.9052980000 57.8282520000 -50.5136580000 - H -53.6763780000 56.9493920000 -49.3024210000 - H -31.5393570000 4.3889780000 -56.0589820000 - H 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32.0612630000 -50.6185950000 - H -0.7337250000 55.3760250000 -54.1401700000 - H -1.2975840000 55.3247880000 -52.7361280000 - H -50.0446390000 51.4864080000 -55.7077490000 - H -51.0296640000 52.3010250000 -54.8965640000 - H -45.0248220000 49.8390350000 -0.0627220000 - H -45.5416650000 48.4173140000 -0.1216840000 - H -51.0036220000 58.4161650000 -31.9207040000 - H -50.1070510000 57.5477990000 -31.0639680000 - H -46.4837490000 47.6007720000 -29.8621830000 - H -45.8741000000 48.8831720000 -30.3872270000 - H -48.4276640000 31.9160660000 -54.8704860000 - H -49.9227590000 31.7377960000 -55.0279820000 - H -60.4408160000 48.3080280000 -58.7464880000 - H -60.1070550000 47.2070650000 -57.7624250000 - H -43.5621540000 57.2329990000 -3.0046710000 - H -44.5294340000 58.1194190000 -3.7600010000 - H -52.9149920000 43.6214820000 -5.6539190000 - H -53.6808980000 43.1142760000 -4.4505800000 - H -51.6994890000 48.2359140000 -61.2654250000 - H -52.7480560000 47.3383780000 -60.6434680000 - H -53.5723420000 53.1433090000 -44.0656450000 - H -54.1998190000 53.3716920000 -45.4243240000 - H -53.8726470000 49.9739040000 -35.2173170000 - H -53.3533940000 51.3904440000 -35.0920740000 - H -25.5452690000 55.4215110000 -55.1266680000 - H -24.9238610000 56.5925290000 -55.8577390000 - H -55.9956590000 56.2442270000 -4.3976970000 - H -55.8874470000 55.9568280000 -2.9152710000 - H -55.8325430000 56.8639090000 -57.3728750000 - H -55.8435660000 55.3589880000 -57.5371510000 - H -47.2929710000 52.2119340000 -37.2049210000 - H -48.6695910000 51.5847550000 -37.1460980000 - H -59.6227250000 1.8991170000 -56.3994360000 - H -59.6221560000 0.3878930000 -56.3094570000 - H -60.3595800000 51.1527750000 -43.7984760000 - H -59.8831080000 52.3403270000 -42.9894080000 - H -45.2720620000 45.5888270000 -45.4813880000 - H -45.1044160000 44.8357460000 -44.1788300000 - H -56.3205850000 51.5864960000 -60.5670410000 - H -55.1154240000 52.0675580000 -59.7872580000 - H -53.8096340000 50.7984440000 -46.9373630000 - H -52.9309470000 51.8965560000 -46.3770460000 - H -56.4726640000 55.1480560000 -23.9580580000 - H -57.4677880000 55.4341030000 -25.0625040000 - H -50.4870670000 58.4085820000 -59.0742260000 - H -49.4610350000 59.3560790000 -59.6585220000 - H -51.4373890000 52.2785720000 -51.6400250000 - H -51.1390220000 53.6163860000 -50.9972770000 - H -61.0708140000 56.4287370000 -50.4815970000 - H -61.1183500000 55.0656640000 -49.8245820000 - H -58.4208070000 52.5425700000 -54.8555730000 - H -58.0986210000 51.2709440000 -55.6112570000 - H -58.1755970000 58.5124730000 -55.2940650000 - H -56.9090490000 58.2234810000 -56.0713900000 - H -51.1953980000 59.5557020000 -43.8510310000 - H -52.5588410000 60.1645600000 -43.6016140000 - H -45.3478040000 49.2493850000 -58.7722990000 - H -43.8466410000 49.0949050000 -58.8928850000 - H -61.1443660000 3.1724860000 -58.3337930000 - H -60.2680320000 2.0198960000 -58.7759140000 - H -0.9109620000 51.8093820000 -56.8767980000 - H -1.5875280000 50.6478630000 -57.5732370000 - H -42.8845070000 61.2322220000 -2.6926810000 - H -43.1091130000 61.9281680000 -1.3671220000 - H -49.4912020000 29.6029450000 -48.4163270000 - H -50.0377830000 28.4460000000 -49.2254130000 - H -51.2530210000 55.3716910000 -46.3109900000 - H -50.4025200000 56.5946100000 -46.0407800000 - H -7.9176210000 50.1088090000 -57.0820620000 - H -6.4581580000 50.4317830000 -56.8421640000 - H -44.0724900000 47.6030470000 -53.9432490000 - H -43.3630810000 47.4556030000 -55.2724940000 - H -51.8212450000 57.4158410000 -55.0372830000 - H -52.7779770000 58.3873540000 -54.3794670000 - H -55.8530720000 55.0143890000 -46.4113330000 - H -55.3845340000 53.7725360000 -47.1394610000 - H -0.0918610000 53.2540940000 -35.6879800000 - H -1.3818180000 52.7677320000 -35.0623930000 - H -58.6035280000 56.7959100000 -57.4244670000 - H -58.3490390000 55.4201180000 -58.0026770000 - H -63.5177670000 52.3342620000 0.1088880000 - H -62.3509270000 51.6928820000 -0.6115360000 - H -56.1898650000 0.1540570000 -55.2137540000 - H -56.0092440000 0.3989050000 -56.6967650000 - H -52.9674290000 53.4277900000 -1.3826500000 - H -53.4451060000 53.2952760000 0.0477900000 - H -58.0798670000 57.7471690000 -49.3554000000 - H -59.4731480000 58.3377010000 -49.3114060000 - H -45.7733930000 44.6890000000 -1.3765990000 - H -46.4226520000 43.7482870000 -2.3692810000 - H -34.0822590000 -0.0881150000 -60.5308910000 - H -34.3367690000 0.9807320000 -59.4894090000 - H -39.1833060000 49.4421210000 -57.6715990000 - H -38.4616210000 48.2136670000 -57.1597720000 - H -57.1658930000 59.7844950000 -48.1380790000 - H -55.7580830000 60.2201640000 -47.7914400000 - H -48.2069190000 51.5970810000 -40.6496460000 - H -48.4486600000 51.5289430000 -39.1567250000 - H -59.6736160000 56.5623080000 -54.9972030000 - H -60.8941050000 55.9228520000 -54.3699870000 - H -1.5800480000 61.9620360000 -50.2283010000 - H -1.5297910000 62.4678800000 -51.6543060000 - H -47.0950760000 58.4291990000 -50.1869810000 - H -48.5705360000 58.1559380000 -49.9863790000 - H -61.6859270000 54.0985190000 -59.0315860000 - H -60.7786430000 54.9003700000 -58.1228700000 - H -58.5341660000 56.8000320000 -46.6709990000 - H -57.4486280000 57.8203540000 -46.4018430000 - H -47.1904980000 55.2123880000 -56.8912730000 - H -48.0962140000 55.3175390000 -55.6827550000 - H -55.0785550000 61.7293110000 -44.4353660000 - H -55.0038460000 63.2302260000 -44.2521460000 - H -53.8649630000 2.3421450000 -52.6741270000 - H -52.5548380000 2.9280560000 -53.1559740000 - H -50.3297890000 1.1504930000 -55.1496670000 - H -50.3184340000 0.1436150000 -54.0191970000 - H -42.7149260000 52.1510480000 -56.5686340000 - H -42.1230680000 53.0573680000 -57.6270210000 - H -59.6850710000 49.4162810000 -1.4889500000 - H -59.7003690000 50.1015920000 -2.8387690000 - H -55.7434010000 60.5244110000 -58.6455550000 - H -57.0831470000 60.0296060000 -59.1476920000 - H -46.5247720000 57.1580550000 -47.8321720000 - H -45.5596600000 58.3244410000 -47.8319720000 - H -57.2285450000 54.5696760000 -40.1468660000 - H -56.1310550000 54.2345020000 -39.1594090000 - H -52.9847380000 54.7302620000 -39.1968570000 - H -53.8009980000 55.3849770000 -38.1027990000 - H -53.8351950000 60.3590720000 -53.8748430000 - H -54.8898280000 61.0123020000 -53.0071250000 - H -42.3396490000 54.3445480000 -49.8831840000 - H -41.5442790000 53.5073250000 -50.8621320000 - H -32.6232810000 42.4515420000 -47.4647430000 - H -32.1208230000 41.3818310000 -48.4108670000 - H -58.8589990000 58.8817420000 -59.1577050000 - H -58.6429100000 59.0946830000 -57.6745130000 - H -51.4839980000 47.5793810000 -0.8768080000 - H -51.4881160000 49.0899260000 -0.9774620000 - H -49.1508240000 1.7359650000 -59.2645460000 - H -49.6422800000 0.3425240000 -59.5942280000 - H -60.1457670000 41.0861800000 -43.3217510000 - H -59.0502070000 42.0672900000 -43.6810120000 - H -46.4809360000 53.0695310000 -5.6750890000 - H -46.6959880000 54.1135230000 -6.7501370000 - H -52.4737310000 54.1695100000 -24.3480170000 - H -53.1553820000 54.4493590000 -25.6704890000 - H -49.1033140000 38.7295020000 -54.9589130000 - H -50.1517240000 39.7838900000 -54.6743110000 - H -61.6133190000 53.9312580000 -46.3819790000 - H -61.2693140000 52.4723540000 -46.5944760000 - H -47.6940620000 52.5128630000 -51.0692530000 - H -49.0706350000 52.0724290000 -50.6187420000 - H -61.2849710000 61.1833250000 -61.7144600000 - H -61.6207430000 59.7385390000 -62.0173540000 - H -56.7942810000 54.5127150000 -43.5671870000 - H -55.6618540000 53.9027040000 -42.7688200000 - H -40.7081190000 48.2903030000 -47.6130140000 - H -39.9443570000 47.9184310000 -48.8661200000 - H -34.4052410000 29.2225620000 -54.5136090000 - H -34.0582070000 29.9361940000 -53.2243500000 - H -56.9595400000 5.3613980000 -58.4582830000 - H -57.9171430000 4.3989760000 -57.7884800000 - H -51.1302310000 33.7999810000 -51.5782630000 - H -50.0797660000 33.0283660000 -50.8081790000 - H -27.0502930000 52.5901650000 -37.8112190000 - H -26.3047210000 51.9195680000 -36.6770600000 - H -56.7146250000 61.2715450000 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34.3984040000 -36.5132590000 - H -46.6732930000 53.8895310000 -46.9246830000 - H -45.8038520000 54.4696130000 -45.8294790000 - H -47.3281710000 44.3974540000 -37.5219970000 - H -47.8307670000 43.9602910000 -38.8814750000 - H -50.0898120000 52.1215890000 -41.6472960000 - H -50.6302490000 53.0111340000 -42.7466290000 - H -57.2510140000 52.3417480000 -40.8730020000 - H -56.8595480000 50.8796610000 -40.9038070000 - H -56.5879590000 2.5290070000 -43.3662440000 - H -57.0768520000 1.1773220000 -42.8910320000 - H -43.8066410000 58.0246390000 -46.6138280000 - H -44.7475270000 58.4923680000 -45.5239380000 - H -50.1974700000 54.7257340000 -44.5148690000 - H -49.1037510000 54.7914110000 -43.4701870000 - H -52.0856500000 34.1373230000 -32.6602680000 - H -51.6827880000 32.7021870000 -32.9248140000 - H -51.0953210000 52.2946600000 -37.7352130000 - H -50.8135570000 51.5536530000 -36.4454800000 - H -52.6885720000 41.7845540000 -47.7532780000 - H -53.2541490000 41.1599280000 -46.4955580000 - H -44.2210810000 42.7388090000 -45.9184200000 - H -43.8748780000 43.2762570000 -47.2907140000 - H -55.6949040000 57.3074090000 -36.3665770000 - H -56.4106490000 56.2170330000 -37.1351370000 - H -46.4382990000 57.1397910000 -35.0862460000 - H -46.3369070000 58.1946380000 -34.0050830000 - H -57.3197470000 46.4059890000 -37.1482510000 - H -56.3359280000 45.2576570000 -37.2212380000 - H -53.3576260000 50.2475010000 -30.9935090000 - H -52.7346460000 51.5869610000 -30.6623920000 - H -57.6849240000 47.1799780000 -34.0054960000 - H -56.7712940000 46.4235810000 -34.9462610000 - H -50.0528260000 61.8849420000 -49.9583130000 - H -50.3814910000 61.0654070000 -48.7285820000 - H -57.8075030000 47.6345840000 -41.8821790000 - H -56.4163540000 47.8196920000 -41.3144340000 - H -48.7737580000 55.0560040000 -40.0337750000 - H -49.2905440000 56.4741840000 -40.1503620000 - H -53.5554700000 49.3847040000 -37.0537560000 - H -52.2962840000 49.3765620000 -37.8941600000 - H -51.2138290000 30.0601230000 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56.8525290000 -29.4467360000 - H -41.9267340000 56.7468990000 -46.6930800000 - H -42.8553190000 56.0938160000 -47.6946330000 - H -47.3842850000 50.4052890000 -44.9181490000 - H -48.8673640000 50.6335190000 -44.7174430000 - H -55.2882330000 1.0260720000 -58.8012300000 - H -55.0632530000 1.2823300000 -60.2762250000 - H -0.6252970000 53.0935660000 -50.5972700000 - H -1.3666150000 51.9329110000 -49.9686030000 - H -52.4913470000 55.8466110000 -57.5338320000 - H -52.1552840000 57.3072220000 -57.7473090000 - H -49.7865790000 47.6651390000 -41.1178860000 - H -48.8386280000 47.6028220000 -42.2966140000 - H -41.9844500000 48.6643820000 -37.1997200000 - H -42.8070330000 47.3936130000 -37.2196680000 - H -46.1645940000 62.0998200000 -40.8122230000 - H -44.6590720000 61.9687790000 -40.9023700000 - H -52.3778920000 55.1032310000 -35.7864750000 - H -53.8044430000 54.8535570000 -35.3454410000 - H -50.4948700000 0.1545840000 -47.8184420000 - H -50.6458200000 0.7283090000 -46.4256220000 - H 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53.5864740000 -57.8204510000 - H -43.0404320000 45.7333820000 -3.4582980000 - H -42.7537300000 46.6409760000 -4.6355710000 - H -37.0963340000 2.7471120000 -61.1230490000 - H -35.9684400000 1.7373440000 -61.1121640000 - H -51.2146530000 46.6551610000 -29.1928350000 - H -50.9278620000 47.8699810000 -28.3361800000 - H -49.2320140000 53.4091830000 -54.7235860000 - H -49.5370700000 54.7108480000 -54.0133020000 - H -37.1522970000 62.8585460000 -40.2721470000 - H -36.3150280000 61.6678470000 -39.8560810000 - H -45.4685520000 52.8415820000 -52.0065710000 - H -44.2501160000 52.0545900000 -51.5730370000 - H -28.8803000000 50.1757770000 -59.8426070000 - H -29.0794660000 51.5237080000 -59.1828260000 - H -43.4136850000 51.5219490000 -30.5035350000 - H -43.4710240000 50.3545050000 -31.4656580000 - H -27.5521600000 50.2829670000 -0.1457190000 - H -28.8390480000 49.6836840000 -0.6717170000 - H -42.5073040000 57.3806520000 -51.5853920000 - H -41.2339580000 56.5803800000 -51.4120430000 - H 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51.5638240000 -59.1857410000 - H -40.3016810000 51.8396460000 -58.2610570000 - H -46.4643210000 61.6163790000 -56.9270030000 - H -45.6466610000 60.6411840000 -56.1070500000 - H -36.2398290000 49.9953900000 -46.1141070000 - H -37.7388950000 50.1812710000 -46.0133780000 - H -40.1117060000 46.0268480000 -34.3919300000 - H -39.7818010000 46.9925220000 -33.2736590000 - H -44.1152650000 61.0255540000 -58.5031480000 - H -43.1425450000 62.0303220000 -59.0829350000 - H -39.3169840000 32.5990270000 -36.6543380000 - H -39.8982500000 33.0724240000 -37.9696030000 - H -43.9769280000 57.4676620000 -55.4028070000 - H -43.1957330000 57.0551980000 -54.1733740000 - H -29.7228520000 55.7149520000 -47.0505220000 - H -30.1269280000 54.9971730000 -48.3207240000 - H -28.5593350000 41.0957550000 -33.9025690000 - H -29.3542620000 40.0487650000 -33.1517040000 - H -34.6851640000 53.9243020000 -35.8426690000 - H -34.2356810000 54.9270350000 -34.8013300000 - H -29.4489230000 52.9556650000 -41.1636250000 - H 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9.9730910000 -51.7958200000 - H -21.2379900000 9.5527580000 -52.8881480000 - H -18.3444630000 5.7195550000 -53.9096370000 - H -18.2934970000 5.7683340000 -52.3973810000 - H -28.5491620000 7.3208290000 -53.8817850000 - H -27.5323120000 6.6972920000 -54.8140480000 - H -22.9859080000 59.6678050000 -53.7714130000 - H -23.0039440000 58.2465250000 -54.2925010000 - H -14.0049320000 4.5304360000 -57.6589080000 - H -14.8030640000 5.6261270000 -58.3329560000 - H -17.8665620000 4.4950160000 -59.9735220000 - H -18.7565870000 3.7702300000 -58.9863860000 - H -18.5378700000 8.6103780000 -62.0541700000 - H -19.3420160000 9.5524660000 -62.9246380000 - H -19.1852830000 14.1882940000 -52.2289480000 - H -19.2823090000 15.4500650000 -51.3980370000 - H -19.8489600000 1.9657040000 -59.7878880000 - H -21.1849260000 2.5976960000 -59.4597480000 - H -14.9602460000 20.7498020000 -60.1809170000 - H -13.4621090000 20.5744640000 -60.3102840000 - H -25.3695700000 26.3081730000 -27.6249420000 - H -25.0917050000 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17.7433460000 -14.3440030000 - H -20.9692020000 27.3020670000 -28.6578150000 - H -21.1956710000 26.9283540000 -30.1072790000 - H -10.4058320000 16.4310080000 -25.4430160000 - H -9.5350550000 16.4361210000 -24.2046230000 - H -17.3662710000 15.1761320000 -0.6661740000 - H -18.4415600000 15.8724950000 0.1405020000 - H -57.0814530000 3.5613530000 -25.3922870000 - H -57.3518590000 4.8108660000 -24.5814280000 - H -12.3352780000 10.7628900000 -1.4130320000 - H -11.7665290000 9.3601550000 -1.4405250000 - H -3.7514590000 2.4643720000 -15.2682330000 - H -2.2778950000 2.2570480000 -14.9898030000 - H -12.7646170000 16.2050490000 -25.5950730000 - H -12.5590540000 17.1028780000 -26.7965470000 - H -11.2577970000 3.6102490000 -23.7531210000 - H -10.1071670000 2.7366260000 -23.3006490000 - H -7.4580580000 6.5985210000 -27.4446510000 - H -6.8490960000 6.9666690000 -26.1084150000 - H -10.9477880000 8.2226820000 -27.5660890000 - H -11.7181340000 9.4548800000 -27.1416450000 - H -3.2812990000 6.1199650000 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29.2203900000 -9.5190830000 - H -11.3474570000 0.5929800000 -7.3204310000 - H -11.7353670000 0.4958640000 -5.8602980000 - H -10.3183040000 1.5979960000 -30.9989020000 - H -10.6461290000 3.0268270000 -30.6209240000 - H -2.1681110000 19.7200240000 -9.7406750000 - H -2.5556650000 19.4077190000 -8.3109330000 - H -10.1112630000 8.6966210000 -15.6347500000 - H -9.4983750000 8.0115810000 -14.4318430000 - H -8.4678660000 5.8971100000 -6.3741710000 - H -7.4639780000 5.3789570000 -5.3663910000 - H -9.6227980000 4.9641160000 -5.2387370000 - H -11.1206200000 4.8135460000 -5.0782630000 - H -11.6889220000 57.8920890000 -61.3630250000 - H -10.3170400000 58.2118250000 -60.8084050000 - H -60.3040090000 9.4577970000 -8.8544300000 - H -61.4681000000 9.4091160000 -7.8877780000 - H -62.9842680000 1.5716690000 -60.1653570000 - H -62.9012930000 2.8857910000 -60.9124130000 - H -9.1254830000 60.1890300000 -9.5248900000 - H -8.0378310000 61.1115800000 -9.0171410000 - H -62.1305080000 20.0943350000 -6.8044860000 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8.9387280000 -6.8086770000 - H -11.3424490000 9.8633440000 -5.9404130000 - H -11.4948210000 5.1594700000 -19.7544490000 - H -12.0021770000 3.8721690000 -19.1401680000 - H -7.6755730000 14.8255540000 -7.6415870000 - H -6.6359050000 15.8554860000 -7.2539950000 - H -1.1909080000 5.3805880000 -62.0089400000 - H 0.0695510000 4.6464700000 -62.4141670000 - H -21.0195070000 13.1808850000 -7.4562100000 - H -20.3305880000 11.9386020000 -6.9327440000 - H -16.5995440000 30.6519420000 -5.9287800000 - H -15.8116850000 29.3593500000 -5.9093120000 - H -2.4993830000 8.9547890000 -7.8067270000 - H -1.4778200000 9.1492300000 -6.7065020000 - H -9.4138960000 60.7086340000 -5.5609390000 - H -10.0004070000 62.0224360000 -6.0319230000 - H -8.8181170000 3.1556700000 -9.8682820000 - H -8.9127190000 4.2517940000 -8.8283500000 - H -9.1318290000 4.5414750000 -27.3236580000 - H -8.6679950000 4.3210210000 -28.7477900000 - H -4.1196870000 17.5052710000 -11.0228130000 - H -4.8751200000 17.1219670000 -12.2775220000 - H 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23.2326030000 23.4074890000 - H -57.8932970000 21.9381460000 23.1422700000 - H -34.0058290000 20.1160120000 30.3089810000 - H -33.5128560000 20.6054950000 31.6540760000 - H -58.5630770000 16.2564180000 18.6256810000 - H -59.9896010000 16.0502670000 19.0887420000 - H -54.0973660000 23.8590520000 23.2054180000 - H -53.7693230000 22.9519920000 22.0385730000 - H -32.4156340000 25.8404090000 18.1464340000 - H -31.5248140000 26.5942990000 19.1107920000 - H -60.8039720000 28.2036180000 19.8350890000 - H -60.4070170000 29.6395800000 20.1040420000 - H -54.2639020000 9.8344640000 27.7495270000 - H -55.2376390000 10.9936450000 27.7437890000 - H -47.6021440000 20.7749540000 30.4613570000 - H -46.4011010000 19.9834400000 29.9892390000 - H -57.8232460000 15.1763970000 22.7468340000 - H -58.4015800000 16.4318910000 23.3642160000 - H -42.7966210000 25.4328350000 13.6178210000 - H -43.2580770000 25.9314610000 12.2649260000 - H -56.4792710000 15.0137840000 24.4592270000 - H -57.6722780000 15.4769160000 25.2680160000 - H -53.2786230000 31.1481850000 33.3730580000 - H -52.7517430000 30.0988850000 32.4174100000 - H -36.2162060000 17.9497100000 26.6551350000 - H -37.5803630000 17.4442630000 27.0740560000 - H -61.7320650000 19.4031220000 25.7527920000 - H -62.6764990000 20.0051180000 26.7713880000 - H -50.9791950000 27.8346330000 11.2515410000 - H -49.5174820000 28.0612380000 10.9291440000 - H -53.6923480000 25.6170030000 31.4679010000 - H -54.4536210000 25.6823690000 32.7748390000 - H -53.7685520000 21.7443850000 24.2969790000 - H -53.6820580000 21.5777700000 25.7991960000 - H -0.4927500000 28.3101310000 25.7676880000 - H -1.9870530000 28.4341570000 25.9764290000 - H -50.8529180000 0.8750220000 18.2505920000 - H -51.3672170000 2.0704250000 19.0241590000 - H -58.5944640000 31.3961060000 25.4335700000 - H -58.7574510000 30.3974450000 26.5596280000 - H -48.6388340000 13.3323100000 14.9080940000 - H -48.7205030000 14.7608960000 15.4024290000 - H -33.4610240000 7.5876590000 10.1187730000 - H 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11.0873230000 - H -46.9957410000 18.1410920000 10.3797260000 - H -39.4132880000 3.8056130000 14.7233420000 - H -39.6531170000 5.2874490000 14.5270280000 - H -40.7839810000 12.7839550000 8.1633100000 - H -41.2159170000 12.7740880000 6.7123700000 - H -44.1898810000 6.4487950000 6.9128690000 - H -43.8701040000 6.0901950000 5.4772350000 - H -39.1872860000 17.3552390000 9.8936370000 - H -38.9904100000 18.8498140000 10.0328440000 - H -56.0776650000 4.4037940000 6.6786110000 - H -57.4082390000 4.8332210000 7.2591790000 - H -44.0562600000 2.3113830000 8.5064740000 - H -45.2016770000 2.9183320000 9.2884770000 - H -26.8827360000 14.9042910000 7.0846910000 - H -25.3765330000 14.9500610000 7.2301320000 - H -39.4684710000 14.4265050000 12.4510530000 - H -39.3091540000 15.3482800000 11.2607410000 - H -40.1334170000 22.3128380000 5.5335480000 - H -40.0523560000 21.5408850000 4.2337730000 - H -37.3089040000 4.7826760000 9.2996160000 - H -36.0139370000 4.0260290000 9.0936010000 - H -38.7857230000 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14.6840620000 - H -43.2784930000 12.7667240000 10.7317040000 - H -43.7176950000 11.6526200000 11.6578620000 - H -44.2974170000 1.0077650000 27.9257440000 - H -45.6156530000 1.3909450000 28.5639630000 - H -40.2887980000 22.0689410000 11.6377070000 - H -39.4864850000 22.8801370000 10.6426440000 - H -35.6497030000 7.5506820000 9.1300450000 - H -35.1956390000 6.1595620000 8.7420930000 - H -39.5896370000 7.5927070000 4.2354200000 - H -39.8057000000 8.2287480000 2.8787090000 - H -26.5899590000 14.1948090000 8.9853640000 - H -27.4002850000 13.1916570000 9.7784300000 - H -61.2298100000 14.9333230000 14.1587820000 - H -61.7289280000 13.8921290000 15.1379090000 - H -43.6459310000 8.5138440000 0.1122640000 - H -42.1527390000 8.3316130000 0.2827420000 - H -25.8870080000 7.6328210000 4.2527020000 - H -26.4763010000 8.3555860000 5.4452790000 - H -33.5578770000 6.2381570000 29.9856600000 - H -34.0101980000 5.0755970000 30.8434230000 - H -43.4191120000 1.4790870000 6.2054280000 - H -43.8148830000 0.0196720000 6.2787000000 - H -35.9572050000 4.8815300000 19.5443610000 - H -35.3761590000 4.7138040000 18.1565030000 - H -37.6593570000 17.3422720000 12.0125980000 - H -36.1491990000 17.2395520000 12.0402500000 - H -53.7040350000 10.1326220000 12.5844360000 - H -54.4595600000 11.3135670000 13.1557890000 - H -45.5276790000 8.7806820000 29.7188330000 - H -45.4378100000 7.9384930000 30.9736380000 - H -39.1477170000 26.9753610000 11.0565660000 - H -39.0533100000 25.8000850000 10.1069820000 - H -41.1654110000 14.1226970000 10.3639620000 - H -42.4049150000 14.5578070000 9.6114970000 - H -44.0625430000 19.4908980000 34.9904320000 - H -45.2422130000 19.5951300000 34.0473470000 - H -44.7337490000 30.4581910000 4.7376450000 - H -44.4412980000 31.3663190000 5.9130910000 - H -36.3581580000 6.1028900000 6.1152560000 - H -36.5371710000 4.9042570000 7.0225200000 - H -47.4745140000 12.4531770000 13.0633370000 - H -47.1426630000 11.9993870000 14.4689850000 - H -31.2317540000 7.3003770000 8.9633910000 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7.5010410000 - H -32.5077000000 18.7061860000 7.3227370000 - H -38.6944660000 16.7507610000 22.8476710000 - H -37.6264260000 17.2263290000 21.8858910000 - H -36.8408560000 12.0420850000 18.3802480000 - H -38.2501550000 12.5760670000 18.5238910000 - H -46.4642300000 36.0722280000 4.2845320000 - H -45.0381660000 35.5651430000 4.3177340000 - H -35.4729230000 30.0555480000 4.3471150000 - H -36.4108010000 28.8952080000 4.0904230000 - H -36.1449290000 4.3580400000 14.7674350000 - H -37.2392120000 4.7172060000 13.7848660000 - H -41.4243980000 14.4752710000 14.9207580000 - H -42.6263440000 13.6717870000 15.3697980000 - H -50.3719980000 28.7727210000 59.0876880000 - H -51.7587060000 28.4363050000 59.5934180000 - H -42.2454630000 18.1990440000 7.1334440000 - H -42.7715800000 19.6149850000 7.2344700000 - H -40.8754770000 4.9907870000 31.9522490000 - H -40.4775820000 5.3820320000 33.3595520000 - H -37.3172800000 61.6448070000 8.7127040000 - H -37.0001190000 61.9283300000 7.2598040000 - H 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29.9857210000 - H -34.7134740000 13.6539950000 6.2393970000 - H -34.8676850000 15.1594040000 6.1963220000 - H -35.5365580000 15.9291110000 15.2129750000 - H -35.7617900000 14.4744290000 14.8593310000 - H -48.3949570000 10.3628920000 13.2902140000 - H -49.5581160000 9.8174760000 14.0911370000 - H -45.7675840000 10.0642220000 10.3192750000 - H -46.4608940000 9.3658790000 11.4697250000 - H -45.3337610000 10.8461950000 15.3520420000 - H -44.8742660000 11.6766940000 14.1726230000 - H -58.6780340000 15.7312040000 13.3336880000 - H -59.1577720000 17.0821500000 12.8471780000 - H -0.8069140000 20.1983220000 7.0910590000 - H -1.1225620000 18.7810110000 7.5194150000 - H -47.0221640000 14.1114220000 17.8274520000 - H -46.9815930000 13.3903040000 16.4969490000 - H -43.3960040000 9.8072850000 12.9328760000 - H -42.2926470000 10.8330680000 13.0820980000 - H -55.7344270000 13.5725510000 14.6138970000 - H -54.5880100000 13.4495500000 13.6328290000 - H -43.2479250000 3.7885860000 15.4840520000 - H 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39.2244280000 29.3442320000 - H -59.1743890000 41.4070440000 31.9860610000 - H -59.7891960000 42.7276530000 31.5738710000 - H -56.5005500000 39.7900640000 1.4672670000 - H -55.8184590000 39.9549190000 0.1258240000 - H -48.7021680000 42.7433660000 33.2122170000 - H -47.3025180000 42.8623760000 33.7767620000 - H -56.2388160000 43.6355670000 18.6758500000 - H -57.7366440000 43.5513140000 18.4726130000 - H -59.5236040000 44.8790470000 26.4815480000 - H -58.0435560000 44.6081920000 26.6488550000 - H -58.2330490000 47.2117640000 8.4678200000 - H -59.3823410000 48.1922000000 8.3689820000 - H -56.2864100000 49.6941280000 32.1995040000 - H -56.5928770000 49.2136160000 33.6020310000 - H -29.7385560000 36.4358220000 29.2578510000 - H -29.1169610000 37.7710580000 29.6080820000 - H -59.5388010000 44.0894360000 29.3895540000 - H -58.2695950000 44.1335500000 30.2136080000 - H -56.8272630000 4.0553900000 23.6876310000 - H -56.5828820000 2.5740030000 23.4935610000 - H -29.0598340000 42.2857660000 31.3565970000 - H -28.1147540000 43.3888850000 31.7830330000 - H -58.8117720000 41.2897650000 27.8514050000 - H -58.8556100000 42.8026060000 27.8872410000 - H -59.7266660000 37.3091000000 30.4599790000 - H -60.2704920000 37.9828030000 29.2180960000 - H -48.2601040000 43.9169090000 30.2826160000 - H -47.4344300000 43.5233360000 31.4889560000 - H -40.2068040000 30.8182300000 2.2374080000 - H -39.7836150000 31.8717720000 1.2359810000 - H -49.7400420000 37.4726250000 23.3527490000 - H -48.7610430000 38.3927960000 24.0504180000 - H -54.0447920000 44.3511330000 17.8872200000 - H -53.1009400000 43.6457860000 16.9366810000 - H -44.5723440000 39.8132680000 20.6396710000 - H -45.9617030000 39.3114030000 20.9708940000 - H -60.3511150000 36.3927090000 26.6803940000 - H -59.3777150000 35.9491990000 25.6090920000 - H -50.9265450000 35.3892660000 24.5194020000 - H -52.1979190000 34.6825310000 24.0998440000 - H -1.5878140000 43.4589860000 12.0538220000 - H -2.4518370000 44.2401980000 11.0868340000 - H 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48.4173140000 62.5283160000 - H -51.0036220000 58.4161650000 30.7292960000 - H -50.1070510000 57.5477990000 31.5860320000 - H -46.4837490000 47.6007720000 32.7878170000 - H -45.8741000000 48.8831720000 32.2627730000 - H -48.4276640000 31.9160660000 7.7795140000 - H -49.9227590000 31.7377960000 7.6220180000 - H -60.4408160000 48.3080280000 3.9035120000 - H -60.1070550000 47.2070650000 4.8875750000 - H -43.5621540000 57.2329990000 59.6453290000 - H -44.5294340000 58.1194190000 58.8899990000 - H -52.9149920000 43.6214820000 56.9960810000 - H -53.6808980000 43.1142760000 58.1994200000 - H -51.6994890000 48.2359140000 1.3845750000 - H -52.7480560000 47.3383780000 2.0065320000 - H -53.5723420000 53.1433090000 18.5843550000 - H -54.1998190000 53.3716920000 17.2256760000 - H -53.8726470000 49.9739040000 27.4326830000 - H -53.3533940000 51.3904440000 27.5579260000 - H -25.5452690000 55.4215110000 7.5233320000 - H -24.9238610000 56.5925290000 6.7922610000 - H -55.9956590000 56.2442270000 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5.8078360000 - H -44.0724900000 47.6030470000 8.7067510000 - H -43.3630810000 47.4556030000 7.3775060000 - H -51.8212450000 57.4158410000 7.6127170000 - H -52.7779770000 58.3873540000 8.2705330000 - H -55.8530720000 55.0143890000 16.2386670000 - H -55.3845340000 53.7725360000 15.5105390000 - H -0.0918610000 53.2540940000 26.9620200000 - H -1.3818180000 52.7677320000 27.5876070000 - H -58.6035280000 56.7959100000 5.2255330000 - H -58.3490390000 55.4201180000 4.6473230000 - H -63.5177670000 52.3342620000 62.7588880000 - H -62.3509270000 51.6928820000 62.0384640000 - H -56.1898650000 0.1540570000 7.4362460000 - H -56.0092440000 0.3989050000 5.9532350000 - H -52.9674290000 53.4277900000 61.2673500000 - H -53.4451060000 53.2952760000 62.6977900000 - H -58.0798670000 57.7471690000 13.2946000000 - H -59.4731480000 58.3377010000 13.3385940000 - H -45.7733930000 44.6890000000 61.2734010000 - H -46.4226520000 43.7482870000 60.2807190000 - H -34.0822590000 -0.0881150000 2.1191090000 - H 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2.3421450000 9.9758730000 - H -52.5548380000 2.9280560000 9.4940260000 - H -50.3297890000 1.1504930000 7.5003330000 - H -50.3184340000 0.1436150000 8.6308030000 - H -42.7149260000 52.1510480000 6.0813660000 - H -42.1230680000 53.0573680000 5.0229790000 - H -59.6850710000 49.4162810000 61.1610500000 - H -59.7003690000 50.1015920000 59.8112310000 - H -55.7434010000 60.5244110000 4.0044450000 - H -57.0831470000 60.0296060000 3.5023080000 - H -46.5247720000 57.1580550000 14.8178280000 - H -45.5596600000 58.3244410000 14.8180280000 - H -57.2285450000 54.5696760000 22.5031340000 - H -56.1310550000 54.2345020000 23.4905910000 - H -52.9847380000 54.7302620000 23.4531430000 - H -53.8009980000 55.3849770000 24.5472010000 - H -53.8351950000 60.3590720000 8.7751570000 - H -54.8898280000 61.0123020000 9.6428750000 - H -42.3396490000 54.3445480000 12.7668160000 - H -41.5442790000 53.5073250000 11.7878680000 - H -32.6232810000 42.4515420000 15.1852570000 - H -32.1208230000 41.3818310000 14.2391330000 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53.9027040000 19.8811800000 - H -40.7081190000 48.2903030000 15.0369860000 - H -39.9443570000 47.9184310000 13.7838800000 - H -34.4052410000 29.2225620000 8.1363910000 - H -34.0582070000 29.9361940000 9.4256500000 - H -56.9595400000 5.3613980000 4.1917170000 - H -57.9171430000 4.3989760000 4.8615200000 - H -51.1302310000 33.7999810000 11.0717370000 - H -50.0797660000 33.0283660000 11.8418210000 - H -27.0502930000 52.5901650000 24.8387810000 - H -26.3047210000 51.9195680000 25.9729400000 - H -56.7146250000 61.2715450000 21.6048860000 - H -57.9655570000 61.9331760000 22.1427580000 - H -59.5815540000 57.6925490000 28.9388310000 - H -59.1067380000 59.1294730000 28.9799860000 - H -50.5370120000 50.7141660000 23.2894330000 - H -51.4169220000 49.8137710000 22.4486350000 - H -41.1539120000 38.1705990000 19.0440470000 - H -41.7288860000 39.5566990000 18.8439760000 - H -55.3655410000 48.0761580000 28.5751020000 - H -53.8835660000 47.7716430000 28.6290820000 - H -52.2021560000 47.7808160000 21.3331760000 - H -51.5592500000 48.8008220000 20.4176690000 - H -42.9852380000 58.0654430000 23.6775410000 - H -42.8940150000 58.5172730000 25.1195610000 - H -49.8751860000 34.7447960000 28.5729720000 - H -51.2674000000 35.2199460000 28.2153860000 - H -45.9974350000 52.4052810000 21.1908370000 - H -45.3561760000 52.6652720000 22.5373460000 - H -57.8457310000 54.5291600000 26.8529280000 - H -58.4580150000 55.6983710000 27.5945140000 - H -53.8232790000 33.7360620000 24.7761100000 - H -53.8666710000 34.3984040000 26.1367410000 - H -46.6732930000 53.8895310000 15.7253170000 - H -45.8038520000 54.4696130000 16.8205210000 - H -47.3281710000 44.3974540000 25.1280030000 - H -47.8307670000 43.9602910000 23.7685250000 - H -50.0898120000 52.1215890000 21.0027040000 - H -50.6302490000 53.0111340000 19.9033710000 - H -57.2510140000 52.3417480000 21.7769980000 - H -56.8595480000 50.8796610000 21.7461930000 - H -56.5879590000 2.5290070000 19.2837560000 - H -57.0768520000 1.1773220000 19.7589680000 - 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24.7560370000 - H -39.6110810000 38.6883000000 23.4329380000 - H -38.4020160000 60.0854210000 11.4831940000 - H -38.7602650000 59.7845060000 10.0434010000 - H -42.8507660000 37.6951790000 9.8879900000 - H -42.3289240000 39.1161810000 9.8698290000 - H -40.4284680000 45.4569640000 31.0650690000 - H -41.3292400000 44.9259330000 32.1598340000 - H -33.0785390000 54.9559700000 13.7205370000 - H -33.0989350000 54.4206650000 15.1364920000 - H -33.0308480000 35.8527630000 6.3933300000 - H -33.9122670000 35.3158030000 7.5008810000 - H -46.5455820000 36.8377180000 18.3649520000 - H -47.6017090000 36.1689860000 17.5109690000 - H -33.9638200000 34.5451800000 13.2071130000 - H -34.6913550000 35.6714960000 13.9099640000 - H -42.0555900000 29.8389680000 2.6664970000 - H -42.2348100000 30.7708300000 3.8460770000 - H -39.6963330000 37.2031640000 8.4624930000 - H -40.4833640000 36.1893810000 7.6595480000 - H -60.7762610000 46.0965940000 16.5423630000 - H -61.2425490000 46.2669580000 15.1121720000 - H 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47.9230780000 - H -23.1455600000 26.8629600000 48.4168660000 - H -23.2204280000 14.7358750000 62.7950760000 - H -22.4120540000 13.7014620000 62.0411410000 - H -21.3297750000 30.3551090000 43.7329090000 - H -20.7799300000 30.8051460000 42.3961090000 - H -22.1736600000 22.6594710000 2.5115500000 - H -22.5431830000 21.4210480000 1.7230980000 - H -14.2791070000 21.7389230000 47.0816410000 - H -15.7068800000 21.5412680000 46.6187260000 - H -25.2229320000 24.2705840000 57.7914480000 - H -25.1988820000 25.5600050000 58.5843620000 - H -16.8839630000 19.4077510000 49.8364580000 - H -17.1918860000 20.8584530000 49.5322500000 - H -26.0173830000 4.7808840000 54.3503220000 - H -25.0897540000 5.1208720000 55.4974090000 - H -19.7492200000 24.9999970000 59.3304150000 - H -21.1364180000 25.5828540000 59.4973060000 - H -25.6789850000 17.3825830000 43.8060780000 - H -24.7885770000 18.6048250000 43.8781480000 - H -58.5105960000 19.7691670000 61.2726030000 - H -58.4693520000 20.9945060000 60.3844940000 - H 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39.9793150000 - H -33.3404130000 3.0076970000 38.8928460000 - H -16.2954400000 12.2539040000 34.2262320000 - H -16.9109120000 10.8741920000 34.1288370000 - H -11.2573160000 7.4578290000 1.0761340000 - H -9.9924720000 6.7590130000 0.6247790000 - H -9.0673490000 28.2209450000 38.0493540000 - H -9.4891740000 27.3678710000 36.8719730000 - H -4.5496080000 8.7621710000 39.4153540000 - H -6.0163970000 8.8756870000 39.0582310000 - H -13.8861360000 4.3218190000 29.3502960000 - H -13.4759460000 3.0792640000 28.5889190000 - H -2.7834000000 17.1892890000 40.8807080000 - H -1.4869210000 17.8208760000 40.4201280000 - H -34.6663070000 11.8443270000 44.2212100000 - H -34.2345970000 13.2330790000 44.6417950000 - H -8.8233360000 2.2484160000 35.8678120000 - H -7.3546690000 2.5909040000 35.7350900000 - H -1.8078230000 3.5811960000 43.1836040000 - H -0.8616490000 4.7254040000 43.4793050000 - H -4.7602050000 4.0369060000 60.6853550000 - H -5.6780760000 5.2209920000 60.9029470000 - H -9.7433330000 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51.7910010000 + H 51.2483970000 49.5407730000 50.4148030000 + H 63.0996600000 54.0459210000 60.2332320000 + H 61.9522110000 53.0612440000 60.1579480000 + H 45.4978520000 60.5661670000 0.2409690000 + H 44.4098670000 59.9121180000 1.0658350000 + H 57.2174040000 59.1979350000 52.8279000000 + H 56.4989320000 58.1024450000 52.0692210000 + H 61.7442960000 1.2479290000 5.0984420000 + H 60.4715040000 0.8923600000 4.3598850000 &END COORD &KIND H BASIS_SET ${BASIS_SET} diff --git a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp index 58afa72592..93af2e8e66 100644 --- a/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp +++ b/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp @@ -48,7 +48,7 @@ PRIOR MEAN &END ! - ! learning settings + ! learning settings ! ! MIXING 0.3 ! MAX_PAO 200000 @@ -217,12 +217,12 @@ MD 1 &END EACH &END TRAJECTORY - &VELOCITIES + &VELOCITIES &EACH MD 1 &END EACH &END VELOCITIES - &FORCES + &FORCES &EACH MD 1 &END EACH diff --git a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp index 6b5536ecf8..dfddb0630d 100644 --- a/benchmarks/QS_rubri/rubredoxin_b3lyp.inp +++ b/benchmarks/QS_rubri/rubredoxin_b3lyp.inp @@ -15,18 +15,18 @@ EPS_DEFAULT 1.0E-12 EPS_PGF_ORB 1.0E-15 &END QS - &SCF + &SCF EPS_SCF 6.0E-8 MAX_SCF 60 SCF_GUESS RESTART - &OT + &OT PRECONDITIONER FULL_ALL &END &OUTER_SCF EPS_SCF 6.0E-8 MAX_SCF 20 &END - &PRINT + &PRINT &RESTART OFF &END &END diff --git a/benchmarks/QS_rubri/rubredoxin_gga.inp b/benchmarks/QS_rubri/rubredoxin_gga.inp index a30dcc9f03..87fbec039b 100644 --- a/benchmarks/QS_rubri/rubredoxin_gga.inp +++ b/benchmarks/QS_rubri/rubredoxin_gga.inp @@ -15,19 +15,19 @@ EPS_DEFAULT 1.0E-12 EPS_PGF_ORB 1.0E-15 &END QS - &SCF + &SCF EPS_SCF 6.0E-8 MAX_SCF 60 SCF_GUESS RESTART - &OT + &OT PRECONDITIONER FULL_ALL &END &OUTER_SCF EPS_SCF 6.0E-8 MAX_SCF 20 &END - &PRINT - &RESTART + &PRINT + &RESTART FILENAME =restart_gga.wfn &END &END diff --git a/benchmarks/QS_single_node/H2O-gga.inp b/benchmarks/QS_single_node/H2O-gga.inp index 57b4d8bc77..be698eeaf6 100644 --- a/benchmarks/QS_single_node/H2O-gga.inp +++ b/benchmarks/QS_single_node/H2O-gga.inp @@ -9,8 +9,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS - EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS + EXTRAPOLATION_ORDER 3 &END QS &SCF SCF_GUESS ATOMIC diff --git a/benchmarks/QS_single_node/H2O-hyb.inp b/benchmarks/QS_single_node/H2O-hyb.inp index 9f320c2dd1..58f5de3c2f 100644 --- a/benchmarks/QS_single_node/H2O-hyb.inp +++ b/benchmarks/QS_single_node/H2O-hyb.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME HFX_BASIS + BASIS_SET_FILE_NAME HFX_BASIS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL &MGRID @@ -10,8 +10,8 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - WF_INTERPOLATION PS - EXTRAPOLATION_ORDER 3 + WF_INTERPOLATION PS + EXTRAPOLATION_ORDER 3 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION diff --git a/benchmarks/QS_single_node/dbcsr.inp b/benchmarks/QS_single_node/dbcsr.inp index 7263788f7b..17dd3ba2f2 100644 --- a/benchmarks/QS_single_node/dbcsr.inp +++ b/benchmarks/QS_single_node/dbcsr.inp @@ -34,7 +34,7 @@ bs_m 1 32 bs_k 1 32 bs_n 1 32 - &END + &END &CP_DBCSR K 13800 M 13800 diff --git a/benchmarks/QS_stmv/stmv_xtb.inp b/benchmarks/QS_stmv/stmv_xtb.inp index 20a651345b..adce7e9912 100644 --- a/benchmarks/QS_stmv/stmv_xtb.inp +++ b/benchmarks/QS_stmv/stmv_xtb.inp @@ -44,7 +44,7 @@ ABC 216.832 216.832 216.832 &END CELL ! -! coord_mol is directly derived from online available stmv.psf/stmv.pdb +! coord_mol is directly derived from online available stmv.psf/stmv.pdb ! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well. ! &COORD @@ -92,5 +92,5 @@ OPTIMIZER LBFGS ! use more iterations for added realism. MAX_ITER 1 - &END + &END &END diff --git a/data/BASIS_MINIX b/data/BASIS_MINIX index e5fd96741e..bc8c066cbd 100644 --- a/data/BASIS_MINIX +++ b/data/BASIS_MINIX @@ -1086,618 +1086,618 @@ Kr minix 5 2 2 1 1 0.44300000000 1.0000000000 -# rb (7s,6p,2d) / [5s,3p,2d] +# rb (7s,6p,2d) / [5s,3p,2d] Rb minix 10 1 0 0 3 1 - 4.6687885071 0.29008526793 - 2.9442428420 -0.67740090428 - 0.58171262989 0.45712389487 + 4.6687885071 0.29008526793 + 2.9442428420 -0.67740090428 + 0.58171262989 0.45712389487 2 0 0 1 1 - 0.45147933555 1.0000000000 + 0.45147933555 1.0000000000 3 0 0 1 1 - 0.21604923532 1.0000000000 + 0.21604923532 1.0000000000 4 0 0 1 1 - 0.32088816526E-01 1.0000000000 + 0.32088816526E-01 1.0000000000 5 0 0 1 1 - 0.13833878175E-01 1.0000000000 + 0.13833878175E-01 1.0000000000 2 1 1 4 1 - 5.5234179480 0.51234729472E-01 - 3.4120149646 -0.17337025646 - 0.76899021792 0.43339683188 - 0.33088071786 0.55354332721 + 5.5234179480 0.51234729472E-01 + 3.4120149646 -0.17337025646 + 0.76899021792 0.43339683188 + 0.33088071786 0.55354332721 3 1 1 1 1 - 0.13423268441 1.0000000000 + 0.13423268441 1.0000000000 4 1 1 1 1 - 0.20642679613E-01 1.0000000000 + 0.20642679613E-01 1.0000000000 3 2 2 1 1 - 0.2260000 1.0000000 + 0.2260000 1.0000000 4 2 2 1 1 - 0.27432280711E-01 1.0000000000 + 0.27432280711E-01 1.0000000000 # sr (6s,6p,5d) / [4s,3p,2d] Sr minix 9 1 0 0 3 1 - 5.9276428767 0.19698765364 - 3.0691274814 -0.64852205985 - 0.70675488028 0.62064729022 + 5.9276428767 0.19698765364 + 3.0691274814 -0.64852205985 + 0.70675488028 0.62064729022 2 0 0 1 1 - 0.33824024280 1.0000000000 + 0.33824024280 1.0000000000 3 0 0 1 1 - 0.61768869200E-01 1.0000000000 + 0.61768869200E-01 1.0000000000 4 0 0 1 1 - 0.25767593093E-01 1.0000000000 + 0.25767593093E-01 1.0000000000 2 1 1 4 1 - 2.4324720000 -0.37145059848 - 1.6642340000 0.37856824234 - 0.59455471858 0.59874487803 - 0.26152621998 0.35314019512 + 2.4324720000 -0.37145059848 + 1.6642340000 0.37856824234 + 0.59455471858 0.59874487803 + 0.26152621998 0.35314019512 3 1 1 1 1 - 0.10258814042 1.0000000000 + 0.10258814042 1.0000000000 4 1 1 1 1 - 0.33223404030E-01 1.0000000000 + 0.33223404030E-01 1.0000000000 3 2 2 4 1 - 3.6180810000 -0.75010000000E-02 - 0.99665600000 0.10809800000 - 0.39073500000 0.27854000000 - 0.12277000000 0.47731800000 + 3.6180810000 -0.75010000000E-02 + 0.99665600000 0.10809800000 + 0.39073500000 0.27854000000 + 0.12277000000 0.47731800000 4 2 2 1 1 - 0.36655000000E-01 0.44818300000 + 0.36655000000E-01 0.44818300000 # y (7s,6p,5d) / [5s,3p,2d] Y minix 10 1 0 0 3 1 - 5.1329580000 -1.3864845457 - 4.2401920000 1.9459581166 - 1.2982800000 0.44182603154 + 5.1329580000 -1.3864845457 + 4.2401920000 1.9459581166 + 1.2982800000 0.44182603154 2 0 0 1 1 - 0.82904954347 1.0000000000 + 0.82904954347 1.0000000000 3 0 0 1 1 - 0.34752758911 1.0000000000 + 0.34752758911 1.0000000000 4 0 0 1 1 - 0.68418878574E-01 1.0000000000 + 0.68418878574E-01 1.0000000000 5 0 0 1 1 - 0.27323992904E-01 1.0000000000 + 0.27323992904E-01 1.0000000000 2 1 1 4 1 - 2.7279200000 -0.37249884911871 - 1.9790500000 0.32572065995957 - 0.79980886805 0.50094655502482 - 0.38409397354 0.44385929492812 + 2.7279200000 -0.37249884911871 + 1.9790500000 0.32572065995957 + 0.79980886805 0.50094655502482 + 0.38409397354 0.44385929492812 3 1 1 1 1 - 0.16173582264 1.0000000000 + 0.16173582264 1.0000000000 4 1 1 1 1 - 0.0300000 1.0000000000 + 0.0300000 1.0000000000 3 2 2 4 1 - 3.9030833060 -0.0098209792625124 - 1.1363234302 0.19183629664092 - 0.45617043877 0.40597788538820 - 0.17470950748 0.43861485518224 + 3.9030833060 -0.0098209792625124 + 1.1363234302 0.19183629664092 + 0.45617043877 0.40597788538820 + 0.17470950748 0.43861485518224 4 2 2 1 1 - 0.61978796638E-01 1.0000000000 + 0.61978796638E-01 1.0000000000 # zr (7s,6p,5d) / [5s,3p,2d] Zr minix 10 1 0 0 3 1 - 5.8737890000 0.54255558714 - 4.2872700000 -0.95241333244 - 1.4641370000 -0.13703926411 + 5.8737890000 0.54255558714 + 4.2872700000 -0.95241333244 + 1.4641370000 -0.13703926411 2 0 0 1 1 - 0.83727682345 0.88521584390 + 0.83727682345 0.88521584390 3 0 0 1 1 - 0.36849806511 1.0000000000 + 0.36849806511 1.0000000000 4 0 0 1 1 - 0.77806859124E-01 1.0000000000 + 0.77806859124E-01 1.0000000000 5 0 0 1 1 - 0.30273088330E-01 1.0000000000 + 0.30273088330E-01 1.0000000000 2 1 1 4 1 - 2.8742240000 -0.46624086918 - 2.1199010000 0.45883133891 - 0.78845821105 0.58853912475 - 0.36332579847 0.35822232244 + 2.8742240000 -0.46624086918 + 2.1199010000 0.45883133891 + 0.78845821105 0.58853912475 + 0.36332579847 0.35822232244 3 1 1 1 1 - 0.14951762021 1.0000000000 + 0.14951762021 1.0000000000 4 1 1 1 1 - 0.30000000000E-01 1.0000000000 + 0.30000000000E-01 1.0000000000 3 2 2 4 1 - 4.2898623878 -0.12212868080E-01 - 1.3615557498 0.19692423520 - 0.56937550689 0.42057831659 - 0.22674948677 0.42757027999 + 4.2898623878 -0.12212868080E-01 + 1.3615557498 0.19692423520 + 0.56937550689 0.42057831659 + 0.22674948677 0.42757027999 4 2 2 1 1 - 0.83011031631E-01 1.0000000000 + 0.83011031631E-01 1.0000000000 # nb (7s,6p,5d) / [5s,3p,2d] Nb minix 10 1 0 0 3 1 - 6.5663010000 -0.94917907866 - 4.5864380000 1.5736372883 - 3.7537700000 0.36380422981 + 6.5663010000 -0.94917907866 + 4.5864380000 1.5736372883 + 3.7537700000 0.36380422981 2 0 0 1 1 - 0.84187717437 1.0000000000 + 0.84187717437 1.0000000000 3 0 0 1 1 - 0.38160666177 1.0000000000 + 0.38160666177 1.0000000000 4 0 0 1 1 - 0.85819911368E-01 1.0000000000 + 0.85819911368E-01 1.0000000000 5 0 0 1 1 - 0.32702330370E-01 1.0000000000 + 0.32702330370E-01 1.0000000000 2 1 1 4 1 - 3.0700630000 -0.51025115881 - 2.2379640000 0.53570598017 - 0.80801969671 0.63102216351 - 0.35783343432 0.30205908942 + 3.0700630000 -0.51025115881 + 2.2379640000 0.53570598017 + 0.80801969671 0.63102216351 + 0.35783343432 0.30205908942 3 1 1 1 1 - 0.13820085283 1.0000000000 + 0.13820085283 1.0000000000 4 1 1 1 1 - 0.0360000 1.0000000000 + 0.0360000 1.0000000000 3 2 2 4 1 - 4.6170975867 -0.13574476955E-01 - 1.5663438480 0.20374310496 - 0.66952425826 0.42997453105 - 0.27140946867 0.4179975484761 + 4.6170975867 -0.13574476955E-01 + 1.5663438480 0.20374310496 + 0.66952425826 0.42997453105 + 0.27140946867 0.4179975484761 4 2 2 1 1 - 0.10054426592 1.0000000000 + 0.10054426592 1.0000000000 # mo (7s,6p,5d) / [5s,3p,2d] Mo minix 10 1 0 0 3 1 - 7.2033800000 -0.89310617237 - 5.0522950000 1.6074095756 - 2.9135330000 0.27804186088 + 7.2033800000 -0.89310617237 + 5.0522950000 1.6074095756 + 2.9135330000 0.27804186088 2 0 0 1 1 - 0.97858218681 1.0000000000 + 0.97858218681 1.0000000000 3 0 0 1 1 - 0.44369153753 1.0000000000 + 0.44369153753 1.0000000000 4 0 0 1 1 - 0.92150090705E-01 1.0000000000 + 0.92150090705E-01 1.0000000000 5 0 0 1 1 - 0.34802246935E-01 1.0000000000 + 0.34802246935E-01 1.0000000000 2 1 1 4 1 - 3.1518660000 -0.71873040872 - 2.4534820000 0.76442887870 - 0.85030192180 0.64808585640 - 0.36918237179 0.26792115234 + 3.1518660000 -0.71873040872 + 2.4534820000 0.76442887870 + 0.85030192180 0.64808585640 + 0.36918237179 0.26792115234 3 1 1 1 1 - 0.13490627460 1.0000000000 + 0.13490627460 1.0000000000 4 1 1 1 1 - 0.38200000000E-01 1.0000000000 + 0.38200000000E-01 1.0000000000 3 2 2 4 1 - 5.0044445497 -0.21587364862E-01 - 1.7736823324 0.20958680086 - 0.76950591696 0.43730880599 - 0.31530878939 0.41123927009 + 5.0044445497 -0.21587364862E-01 + 1.7736823324 0.20958680086 + 0.76950591696 0.43730880599 + 0.31530878939 0.41123927009 4 2 2 1 1 - 0.11754374390 1.0000000000 + 0.11754374390 1.0000000000 # tc (7s,6p,5d) / [5s,3p,2d] Tc minix 10 1 0 0 3 1 - 7.4344020000 -1.1436289973 - 5.5513270000 1.8752000559 - 3.0230860000 0.23952854431 + 7.4344020000 -1.1436289973 + 5.5513270000 1.8752000559 + 3.0230860000 0.23952854431 2 0 0 1 1 - 1.0647443990 1.0000000000 + 1.0647443990 1.0000000000 3 0 0 1 1 - 0.48127808497 1.0000000000 + 0.48127808497 1.0000000000 4 0 0 1 1 - 0.98299016952E-01 1.0000000000 + 0.98299016952E-01 1.0000000000 5 0 0 1 1 - 0.36659977936E-01 1.0000000000 + 0.36659977936E-01 1.0000000000 2 1 1 4 1 - 3.4490050000 -0.72277510434 - 2.6927370000 0.76458962802 - 0.94427370692 0.64533225171 - 0.41348148619 0.27195668811 + 3.4490050000 -0.72277510434 + 2.6927370000 0.76458962802 + 0.94427370692 0.64533225171 + 0.41348148619 0.27195668811 3 1 1 1 1 - 0.15488152305 1.0000000000 + 0.15488152305 1.0000000000 4 1 1 1 1 - 0.40300000000E-01 1.0000000000 + 0.40300000000E-01 1.0000000000 3 2 2 4 1 - 5.0906268699 -0.32176405405E-01 - 2.0156178510 0.21280802536 - 0.88113887240 0.44403309175 - 0.36427094833 0.40796933085 + 5.0906268699 -0.32176405405E-01 + 2.0156178510 0.21280802536 + 0.88113887240 0.44403309175 + 0.36427094833 0.40796933085 4 2 2 1 1 - 0.13678402297 1.0000000000 + 0.13678402297 1.0000000000 # ru (7s,6p,5d) -> [5s,3p,2d] Ru minix 10 1 0 0 3 1 - 7.9365700000 -1.1772083350 - 5.9842450000 1.6197059592 - 4.8822200000 0.51065807556 + 7.9365700000 -1.1772083350 + 5.9842450000 1.6197059592 + 4.8822200000 0.51065807556 2 0 0 1 1 - 1.1031002163 1.0000000000 + 1.1031002163 1.0000000000 3 0 0 1 1 - 0.49818875261 1.0000000000 + 0.49818875261 1.0000000000 4 0 0 1 1 - 0.10678711393 1.0000000000 + 0.10678711393 1.0000000000 5 0 0 1 1 - 0.39191775872E-01 1.0000000000 + 0.39191775872E-01 1.0000000000 2 1 1 4 1 - 3.7546090000 -0.70777873563 - 2.9165710000 0.74954391484 - 1.0322209568 0.64660609645 - 0.45249553774 0.27029086816 + 3.7546090000 -0.70777873563 + 2.9165710000 0.74954391484 + 1.0322209568 0.64660609645 + 0.45249553774 0.27029086816 3 1 1 1 1 - 0.16987042198 1.0000000000 + 0.16987042198 1.0000000000 4 1 1 1 1 - 0.43000000000E-01 1.0000000000 + 0.43000000000E-01 1.0000000000 3 2 2 4 1 - 5.7341846619 -0.35266111560E-01 - 2.2483686294 0.21802502222 - 0.98376978359 0.44709565013 - 0.40379445583 0.40371732508 + 5.7341846619 -0.35266111560E-01 + 2.2483686294 0.21802502222 + 0.98376978359 0.44709565013 + 0.40379445583 0.40371732508 4 2 2 1 1 - 0.14978618173 1.0000000000 + 0.14978618173 1.0000000000 # rh (7s,6p,5d) / [5s,3p,2d] Rh minix 10 1 0 0 3 1 - 7.9177440000 0.14014042010165D+01 - 6.8412070000 -0.17975072656312D+01 - 2.9598400000 -0.16225754496571 + 7.9177440000 0.14014042010165D+01 + 6.8412070000 -0.17975072656312D+01 + 2.9598400000 -0.16225754496571 2 0 0 1 1 - 1.3166643441 0.87495110714057 + 1.3166643441 0.87495110714057 3 0 0 1 1 - 0.56907152172 1.0000000000 + 0.56907152172 1.0000000000 4 0 0 1 1 - 0.10059695193 1.0000000000 + 0.10059695193 1.0000000000 5 0 0 1 1 - 0.37071460798E-01 1.0000000000 + 0.37071460798E-01 1.0000000000 2 1 1 4 1 - 4.1360790000 -0.55183328017626 - 2.9462810000 0.61370533515352 - 1.0792431924 0.64005434538256 - 0.46611217769 0.25958050755066 + 4.1360790000 -0.55183328017626 + 2.9462810000 0.61370533515352 + 1.0792431924 0.64005434538256 + 0.46611217769 0.25958050755066 3 1 1 1 1 - 0.17453169991 1.0000000000 + 0.17453169991 1.0000000000 4 1 1 1 1 - 0.0410000 1.0000000000 + 0.0410000 1.0000000000 3 2 2 4 1 - 6.8847131641 -0.15962387984517D-01 - 2.3837304391 0.23047555828858 - 1.0184384022 0.44075804027937 - 0.39957494644 0.39567661995894 + 6.8847131641 -0.15962387984517D-01 + 2.3837304391 0.23047555828858 + 1.0184384022 0.44075804027937 + 0.39957494644 0.39567661995894 4 2 2 1 1 - 0.13951120264 1.0000000000 + 0.13951120264 1.0000000000 # pd (7s,6p,5d) / [5s,3p,2d] Pd minix 10 1 0 0 3 1 - 8.4756400000 1.2392391076 - 7.1657170000 -1.6563109970 - 3.1821100000 -0.13178619060 + 8.4756400000 1.2392391076 + 7.1657170000 -1.6563109970 + 3.1821100000 -0.13178619060 2 0 0 1 1 - 1.3973644196 1.0000000000 + 1.3973644196 1.0000000000 3 0 0 1 1 - 0.60532955868 1.0000000000 + 0.60532955868 1.0000000000 4 0 0 1 1 - 0.10229514209 1.0000000000 + 0.10229514209 1.0000000000 5 0 0 1 1 - 0.37338972881E-01 1.0000000000 + 0.37338972881E-01 1.0000000000 2 1 1 4 1 - 4.2460970000 -0.82324104973 - 3.3925940000 0.87084659933 - 1.1975891264 0.63512225791 - 0.52673750585 0.27225338752 + 4.2460970000 -0.82324104973 + 3.3925940000 0.87084659933 + 1.1975891264 0.63512225791 + 0.52673750585 0.27225338752 3 1 1 1 1 - 0.20607094098 1.0000000000 + 0.20607094098 1.0000000000 4 1 1 1 1 - 0.37000000000E-01 1.0000000000 + 0.37000000000E-01 1.0000000000 3 2 2 4 1 - 7.3613290985 -0.17199885828E-01 - 2.6291037258 0.23313745275 - 1.1292744634 0.44536385867 - 0.44471659896 0.39293650406 + 7.3613290985 -0.17199885828E-01 + 2.6291037258 0.23313745275 + 1.1292744634 0.44536385867 + 0.44471659896 0.39293650406 4 2 2 1 1 - 0.15544893836 1.0000000000 + 0.15544893836 1.0000000000 # ag (7s,6p,5d) / [5s,3p,2d] Ag minix 10 1 0 0 3 1 - 9.0884420000 -1.9808918797 - 7.5407310000 2.7554513347 - 2.7940050000 0.22715408381 + 9.0884420000 -1.9808918797 + 7.5407310000 2.7554513347 + 2.7940050000 0.22715408381 2 0 0 1 1 - 1.4918135849 1.0000000000 + 1.4918135849 1.0000000000 3 0 0 1 1 - 0.63579159445 1.0000000000 + 0.63579159445 1.0000000000 4 0 0 1 1 - 0.10368414161 1.0000000000 + 0.10368414161 1.0000000000 5 0 0 1 1 - 0.37460004363E-01 1.0000000000 + 0.37460004363E-01 1.0000000000 2 1 1 4 1 - 4.4512400000 -0.99352103771 - 3.6752630000 1.0500525237 - 1.2610620905 0.64747532537 - 0.54212477498 0.25621550723 + 4.4512400000 -0.99352103771 + 3.6752630000 1.0500525237 + 1.2610620905 0.64747532537 + 0.54212477498 0.25621550723 3 1 1 1 1 - 0.20221617026 1.0000000000 + 0.20221617026 1.0000000000 4 1 1 1 1 - 0.0412000 1.0000000000 + 0.0412000 1.0000000000 3 2 2 4 1 - 7.7956672292 -0.17042912377E-01 - 2.8926510238 0.23446154803 - 1.2474273203 0.44765877533 - 0.49313817671 0.39064954560 + 7.7956672292 -0.17042912377E-01 + 2.8926510238 0.23446154803 + 1.2474273203 0.44765877533 + 0.49313817671 0.39064954560 4 2 2 1 1 - 0.17285032603 1.0000000000 + 0.17285032603 1.0000000000 # cd (7s,6p,5d) / [5s,3p,2d] Cd minix 10 1 0 0 3 1 - 9.7270110000 -1.7930075316 - 7.8375230000 2.6110318971 - 5.0891940000 0.10748428949 + 9.7270110000 -1.7930075316 + 7.8375230000 2.6110318971 + 5.0891940000 0.10748428949 2 0 0 1 1 - 1.4981738327 1.0000000000 + 1.4981738327 1.0000000000 3 0 0 1 1 - 0.67281383129 1.0000000000 + 0.67281383129 1.0000000000 4 0 0 1 1 - 0.13297424875 1.0000000000 + 0.13297424875 1.0000000000 5 0 0 1 1 - 0.46915090488E-01 1.0000000000 + 0.46915090488E-01 1.0000000000 2 1 1 4 1 - 4.7427160000 -1.0411923051 - 3.9366550000 1.1003682332 - 1.3569243142 0.65366639411 - 0.58791569541 0.24632369113 + 4.7427160000 -1.0411923051 + 3.9366550000 1.1003682332 + 1.3569243142 0.65366639411 + 0.58791569541 0.24632369113 3 1 1 1 1 - 0.21371239619 1.0000000000 + 0.21371239619 1.0000000000 4 1 1 1 1 - 0.0516000 1.0000000000 + 0.0516000 1.0000000000 3 2 2 4 1 - 7.8631040859 -0.21376239365E-01 - 3.2935059133 0.22596399568 - 1.4503676025 0.45294402972 - 0.59373316766 0.39218971958231D+00 + 7.8631040859 -0.21376239365E-01 + 3.2935059133 0.22596399568 + 1.4503676025 0.45294402972 + 0.59373316766 0.39218971958231D+00 4 2 2 1 1 - 0.21760141520 1.0000000000 + 0.21760141520 1.0000000000 # in (10s,7p,6d) / [4s,4p,2d] In minix 10 1 0 0 6 1 - 283.52297445 0.70132141424E-03 - 23.324282101 -0.90887432418E-01 - 16.868026844 0.28096825177 - 6.7866498137 -0.70697832452 - 1.6782596016 0.98671644913 - 0.78396870439 0.62568576302 + 283.52297445 0.70132141424E-03 + 23.324282101 -0.90887432418E-01 + 16.868026844 0.28096825177 + 6.7866498137 -0.70697832452 + 1.6782596016 0.98671644913 + 0.78396870439 0.62568576302 2 0 0 2 1 - 1.8276654775 -0.34151640249 - 0.83753492534 -0.59696724334 + 1.8276654775 -0.34151640249 + 0.83753492534 -0.59696724334 3 0 0 1 1 - 0.16643068973 1.0000000000 + 0.16643068973 1.0000000000 4 0 0 1 1 - 0.61143742809E-01 1.0000000000 + 0.61143742809E-01 1.0000000000 2 1 1 4 1 - 14.699191826 0.92248042349E-01 - 8.8709038051 -0.32437029300 - 1.1342905889 0.61162217018 - 0.52667652433 0.17609640386 + 14.699191826 0.92248042349E-01 + 8.8709038051 -0.32437029300 + 1.1342905889 0.61162217018 + 0.52667652433 0.17609640386 3 1 1 1 1 - 2.3284433667 1.0000000000 + 2.3284433667 1.0000000000 4 1 1 1 1 - 0.16859144934 1.0000000000 + 0.16859144934 1.0000000000 5 1 1 1 1 - 0.50070381081E-01 1.0000000000 + 0.50070381081E-01 1.0000000000 3 2 2 5 1 - 31.378655926 0.54007004722E-02 - 18.290046326 -0.11208558948E-01 - 3.2551894590 0.30384519161 - 1.3874842584 0.54078109979 - 0.54248962672 0.38232680038 + 31.378655926 0.54007004722E-02 + 18.290046326 -0.11208558948E-01 + 3.2551894590 0.30384519161 + 1.3874842584 0.54078109979 + 0.54248962672 0.38232680038 4 2 2 1 1 - 0.18000000000 1.0000000000 + 0.18000000000 1.0000000000 # sn (10s,7p,6d) / [4s,4p,2d] Sn minix 10 1 0 0 6 1 - 375.95156177 0.15224884228E-02 - 23.661818008 -0.16776065030 - 19.946281315 0.33989090393 - 6.8240270454 -0.84441791529 - 1.8771488722 0.92646952846 - 0.82033199226 0.53091094490 + 375.95156177 0.15224884228E-02 + 23.661818008 -0.16776065030 + 19.946281315 0.33989090393 + 6.8240270454 -0.84441791529 + 1.8771488722 0.92646952846 + 0.82033199226 0.53091094490 2 0 0 2 1 - 10.341549887 -0.90331119154E-02 - 1.3672524155 0.22980877714 + 10.341549887 -0.90331119154E-02 + 1.3672524155 0.22980877714 3 0 0 1 1 - 0.18314843823 1.0000000000 + 0.18314843823 1.0000000000 4 0 0 1 1 - 0.69547226146E-01 1.0000000000 + 0.69547226146E-01 1.0000000000 2 1 1 4 1 - 21.293597748 0.37103218279E-01 - 8.8171842499 -0.32351709661 - 1.2347028371 0.83846760898 - 0.57869142617 0.23294977050 + 21.293597748 0.37103218279E-01 + 8.8171842499 -0.32351709661 + 1.2347028371 0.83846760898 + 0.57869142617 0.23294977050 3 1 1 1 1 - 2.5084050284 1.0000000000 + 2.5084050284 1.0000000000 4 1 1 1 1 - 0.21298577719 1.0000000000 + 0.21298577719 1.0000000000 5 1 1 1 1 - 0.67364584657E-01 1.0000000000 + 0.67364584657E-01 1.0000000000 3 2 2 5 1 - 39.693023177 0.39185734275E-02 - 20.852179275 -0.68210073667E-02 - 3.6907832774 0.27938420495 - 1.5849404530 0.52607409874 - 0.62772693365 0.36149465348 + 39.693023177 0.39185734275E-02 + 20.852179275 -0.68210073667E-02 + 3.6907832774 0.27938420495 + 1.5849404530 0.52607409874 + 0.62772693365 0.36149465348 4 2 2 1 1 - 0.20500000000 1.0000000000 + 0.20500000000 1.0000000000 # sb (10s,7p,6d) / [4s,4p,2d] Sb minix 10 1 0 0 6 1 - 372.76139166 0.15878057239E-02 - 22.689478596 -0.15027605583 - 18.391547037 0.35915813039 - 7.6406271414 -0.74805091065 - 1.9052000235 0.92017581656 - 0.93007107773 0.46754079597 + 372.76139166 0.15878057239E-02 + 22.689478596 -0.15027605583 + 18.391547037 0.35915813039 + 7.6406271414 -0.74805091065 + 1.9052000235 0.92017581656 + 0.93007107773 0.46754079597 2 0 0 2 1 - 10.584496987 -0.14845336778E-01 - 1.4680242769 0.35289492025 + 10.584496987 -0.14845336778E-01 + 1.4680242769 0.35289492025 3 0 0 1 1 - 0.21621190032 1.0000000000 + 0.21621190032 1.0000000000 4 0 0 1 1 - 0.83546307041E-01 1.0000000000 + 0.83546307041E-01 1.0000000000 2 1 1 4 1 - 15.926550950 0.13206950012 - 10.052739237 -0.41511149340 - 1.2682183726 0.74197972626 - 0.57196620929 0.15580772750 + 15.926550950 0.13206950012 + 10.052739237 -0.41511149340 + 1.2682183726 0.74197972626 + 0.57196620929 0.15580772750 3 1 1 1 1 - 2.6190751238 1.0000000000 + 2.6190751238 1.0000000000 4 1 1 1 1 - 0.25183282652 1.0000000000 + 0.25183282652 1.0000000000 5 1 1 1 1 - 0.83389127684E-01 1.0000000000 + 0.83389127684E-01 1.0000000000 3 2 2 5 1 - 45.485063360 0.32556415807E-02 - 18.504059617 -0.54952972010E-02 - 3.9156032308 0.27988806353 - 1.7142196009 0.51273377761 - 0.69675478242 0.33288802736 + 45.485063360 0.32556415807E-02 + 18.504059617 -0.54952972010E-02 + 3.9156032308 0.27988806353 + 1.7142196009 0.51273377761 + 0.69675478242 0.33288802736 4 2 2 1 1 - 0.23060000000 1.0000000000 + 0.23060000000 1.0000000000 # te (10s,7p,6d) / [4s,4p,2d] Te minix 10 1 0 0 6 1 - 396.47954659 0.26307731203E-02 - 21.919773309 -0.13203517066 - 18.061271390 0.36203197834 - 8.1403463241 -0.75591120276 - 2.0705998798 0.79192928400 - 0.97715185085 0.40558342540 + 396.47954659 0.26307731203E-02 + 21.919773309 -0.13203517066 + 18.061271390 0.36203197834 + 8.1403463241 -0.75591120276 + 2.0705998798 0.79192928400 + 0.97715185085 0.40558342540 2 0 0 2 1 - 11.263563841 -0.15212984183E-01 - 1.6122696062 0.35202140517 + 11.263563841 -0.15212984183E-01 + 1.6122696062 0.35202140517 3 0 0 1 1 - 0.25095401705 1.0000000000 + 0.25095401705 1.0000000000 4 0 0 1 1 - 0.97478452576E-01 1.0000000000 + 0.97478452576E-01 1.0000000000 2 1 1 4 1 - 17.479502221 0.11517799182 - 10.433943171 -0.41205302672 - 1.3623024763 0.78760578076 - 0.59239616258 0.15283299018 + 17.479502221 0.11517799182 + 10.433943171 -0.41205302672 + 1.3623024763 0.78760578076 + 0.59239616258 0.15283299018 3 1 1 1 1 - 2.7961737670 1.0000000000 + 2.7961737670 1.0000000000 4 1 1 1 1 - 0.29766401026 1.0000000000 + 0.29766401026 1.0000000000 5 1 1 1 1 - 0.96151090240E-01 1.0000000000 + 0.96151090240E-01 1.0000000000 3 2 2 5 1 - 50.821835991 0.33763474774E-02 - 18.884095378 -0.35221408938E-02 - 4.2527304630 0.28254216065 - 1.8757557092 0.52039372916 - 0.77069282849 0.32213541689 + 50.821835991 0.33763474774E-02 + 18.884095378 -0.35221408938E-02 + 4.2527304630 0.28254216065 + 1.8757557092 0.52039372916 + 0.77069282849 0.32213541689 4 2 2 1 1 - 0.25000000000 1.0000000000 + 0.25000000000 1.0000000000 -# i (10s,7p,6d) / [4s,4p,2d] +# i (10s,7p,6d) / [4s,4p,2d] I minix 10 1 0 0 6 1 - 445.90489176 0.20037290389E-02 - 23.336842412 -0.14989397324 - 19.583446104 0.36436474913 - 8.5112089186 -0.75538138199 - 2.1996161861 0.82816359356 - 1.0668970454 0.42161048110 + 445.90489176 0.20037290389E-02 + 23.336842412 -0.14989397324 + 19.583446104 0.36436474913 + 8.5112089186 -0.75538138199 + 2.1996161861 0.82816359356 + 1.0668970454 0.42161048110 2 0 0 2 1 - 11.720547572 -0.16160234511E-01 - 1.7625986449 0.35271525193 + 11.720547572 -0.16160234511E-01 + 1.7625986449 0.35271525193 3 0 0 1 1 - 0.28697476318 1.0000000000 + 0.28697476318 1.0000000000 4 0 0 1 1 - 0.11227609607 1.0000000000 + 0.11227609607 1.0000000000 2 1 1 4 1 - 20.499027254 0.77159335656E-01 - 10.558754576 -0.38370372780 - 1.5015895485 0.83554174719 - 0.64597173095 0.16787259488 + 20.499027254 0.77159335656E-01 + 10.558754576 -0.38370372780 + 1.5015895485 0.83554174719 + 0.64597173095 0.16787259488 3 1 1 1 1 - 3.0288656771 1.0000000000 + 3.0288656771 1.0000000000 4 1 1 1 1 - 0.34506591841 1.0000000000 + 0.34506591841 1.0000000000 5 1 1 1 1 - 0.11134513813 1.0000000000 + 0.11134513813 1.0000000000 3 2 2 5 1 - 51.235354920 0.40345130346E-02 - 15.616239482 -0.50768108881E-02 - 4.5266002139 0.29151065356 - 2.0529808766 0.51145783605 - 0.87640281623 0.31232025297 + 51.235354920 0.40345130346E-02 + 15.616239482 -0.50768108881E-02 + 4.5266002139 0.29151065356 + 2.0529808766 0.51145783605 + 0.87640281623 0.31232025297 4 2 2 1 1 - 0.30900000000 1.0000000000 + 0.30900000000 1.0000000000 # xe (11s,10p,8d,2f) / [6s,5p,3d,2f] Xe minix 16 1 0 0 5 1 - 6420.2481656 0.25092173886E-03 - 983.54530664 0.16251948178E-02 - 219.43881364 0.46037106451E-02 - 23.012587807 -0.14698707182 - 18.048324490 0.57524870348 + 6420.2481656 0.25092173886E-03 + 983.54530664 0.16251948178E-02 + 219.43881364 0.46037106451E-02 + 23.012587807 -0.14698707182 + 18.048324490 0.57524870348 2 0 0 2 1 - 11.752550163 0.66038420156 - 6.2390917199 0.38470524721 + 11.752550163 0.66038420156 + 6.2390917199 0.38470524721 3 0 0 1 1 - 2.6257211320 1.0000000000 + 2.6257211320 1.0000000000 4 0 0 1 1 - 1.2905042943 1.0000000000 + 1.2905042943 1.0000000000 5 0 0 1 1 - 0.36204185060 1.0000000000 + 0.36204185060 1.0000000000 6 0 0 1 1 - 0.14069888091 1.0000000000 + 0.14069888091 1.0000000000 2 1 1 3 1 - 193.81432545 0.95394802497E-03 - 21.725228086 0.57393353332E-01 - 9.8891605641 -0.27974266640 + 193.81432545 0.95394802497E-03 + 21.725228086 0.57393353332E-01 + 9.8891605641 -0.27974266640 3 1 1 4 1 - 13.960683826 -0.50950157807E-01 - 4.0928947097 0.36669211800 - 2.2546815460 0.72619456861 - 1.1546596184 0.35555871740 + 13.960683826 -0.50950157807E-01 + 4.0928947097 0.36669211800 + 2.2546815460 0.72619456861 + 1.1546596184 0.35555871740 4 1 1 1 1 - 0.52321923128 1.0000000000 + 0.52321923128 1.0000000000 5 1 1 1 1 - 0.21945569800 1.0000000000 + 0.21945569800 1.0000000000 6 1 1 1 1 - 0.86158996836E-01 1.0000000000 + 0.86158996836E-01 1.0000000000 3 2 2 6 1 - 135.60300038 0.81873543290E-03 - 38.727062692 0.60897654151E-02 - 15.377328089 -0.92782985596E-02 - 5.2602537686 0.22890785589 - 2.6590627424 0.44434407051 - 1.2938205124 0.36029482992 + 135.60300038 0.81873543290E-03 + 38.727062692 0.60897654151E-02 + 15.377328089 -0.92782985596E-02 + 5.2602537686 0.22890785589 + 2.6590627424 0.44434407051 + 1.2938205124 0.36029482992 4 2 2 1 1 - 0.58050830139 1.0000000000 + 0.58050830139 1.0000000000 5 2 2 1 1 - 0.18000000000 1.0000000000 + 0.18000000000 1.0000000000 4 3 3 1 1 - 0.49652793 1.00000000 + 0.49652793 1.00000000 5 3 3 1 1 - 2.5000000 1.0000000000 + 2.5000000 1.0000000000 diff --git a/data/BASIS_pob b/data/BASIS_pob index 5272c34205..301c59de8b 100644 --- a/data/BASIS_pob +++ b/data/BASIS_pob @@ -1,14 +1,14 @@ # Basis Sets for Solid-State Calculations -# +# # Consistent Gaussian basis sets for solid-state calculations -# +# # By Michael F. Peintinger, Daniel Vilela Oliveira and Thomas Bredow -# -# -# +# +# +# # How to cite: -# Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of -# Triple-Zeta valence with polarization quality for solid-State Calculations. +# Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of +# Triple-Zeta valence with polarization quality for solid-State Calculations. # J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153 # #@article {JCC:JCC23153, @@ -1417,26 +1417,26 @@ 0.059428253135 1.00000000000000 1.0000000000000 Al plus-pob-TZVP - 2 + 2 3 0 0 1 1 0.242418503788 1.00000000000000 3 0 1 1 1 1 0.078268495175 1.00000000000000 1.000000000000 Si plus-pob-TZVP - 2 + 2 3 0 0 1 1 0.139986977410 1.00000000000000 3 0 1 1 1 1 0.068212286977 1.00000000000000 1.0000000000 P plus-pob-TZVP - 1 + 1 3 0 1 1 1 1 0.075778343330 1.0000000000000 1.0000000000 S plus-pob-TZVP - 1 + 1 3 0 1 1 1 1 0.070570776865 1.00000000000000 1.0000000000 @@ -1446,27 +1446,27 @@ 0.089684813445 1.00000000000000 1.0000000000 K plus-pob-TZVP - 1 + 1 4 0 1 1 1 1 0.03685406000 1.00000000000000 1.0000000000 Ca plus-pob-TZVP - 1 + 1 4 0 1 1 1 1 0.05500016000 1.00000000000000 1.00000000000 Sc plus-pob-TZVP - 1 + 1 4 0 2 1 1 1 1 0.05442881000 1.00000000000000 1.000000000 1.00000000 Ti plus-pob-TZVP - 1 + 1 4 0 2 1 1 1 1 0.07707846000 1.00000000000000 1.000000000 1.00000000 V plus-pob-TZVP - 1 + 1 4 0 2 1 1 1 1 0.06739027000 1.00000000000000 1.000000000 1.00000000 @@ -1528,1089 +1528,1089 @@ 1 4 0 0 1 1 0.1158870400 1.00000000000000 - -# pob-DZVP + +# pob-DZVP # Elements References # -------- ---------- -# H Li Be B C N O F Na Mg Al Si P S Cl K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. Priv. Commun. +# H Li Be B C N O F Na Mg Al Si P S Cl K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. Priv. Commun. # # HYDROGEN H pob-DZVP 3 1 0 0 3 1 - 24.62344998 0.01857031 - 3.640664800 0.14010862 - 0.773177290 0.55558583 + 24.62344998 0.01857031 + 3.640664800 0.14010862 + 0.773177290 0.55558583 1 0 0 1 1 - 0.196065500 1.00000000 + 0.196065500 1.00000000 1 1 1 1 1 - 0.184819860 1.00000000 + 0.184819860 1.00000000 # LITHIUM Li pob-DZVP 4 1 0 0 5 1 - 266.277855160 0.006492015033 - 40.0697834470 0.047747863215 - 9.05599443890 0.202687961110 - 2.45030090510 0.486065748170 - 0.72209571855 0.436269779550 + 266.277855160 0.006492015033 + 40.0697834470 0.047747863215 + 9.05599443890 0.202687961110 + 2.45030090510 0.486065748170 + 0.72209571855 0.436269779550 1 0 0 1 1 - 0.39888728000 1.000000000000 + 0.39888728000 1.000000000000 1 0 0 1 1 - 0.15000386000 1.000000000000 + 0.15000386000 1.000000000000 1 1 1 1 1 - 0.20621187000 1.000000000000 + 0.20621187000 1.000000000000 # BERYLLIUM Be pob-DZVP 4 1 0 0 5 1 - 515.18616125 0.005561530798 - 77.511037595 0.041190068062 - 17.552481693 0.179133781080 - 4.8028940596 0.447367164550 - 1.4516214316 0.420095819200 + 515.18616125 0.005561530798 + 77.511037595 0.041190068062 + 17.552481693 0.179133781080 + 4.8028940596 0.447367164550 + 1.4516214316 0.420095819200 1 0 0 1 1 - 0.3001210300 1.000000000000 + 0.3001210300 1.000000000000 1 0 0 1 1 - 0.1409622900 1.000000000000 + 0.1409622900 1.000000000000 1 1 1 1 1 - 0.6951546600 1.000000000000 + 0.6951546600 1.000000000000 # BORON B pob-DZVP 6 1 0 0 5 1 - 839.31830086 -0.0055929201074 - 126.26464843 -0.0415655207710 - 28.620600763 -0.1829981698300 - 7.8793722710 -0.4654039186600 - 2.4088857172 -0.4417388479100 + 839.31830086 -0.0055929201074 + 126.26464843 -0.0415655207710 + 28.620600763 -0.1829981698300 + 7.8793722710 -0.4654039186600 + 2.4088857172 -0.4417388479100 1 0 0 1 1 - 1.0283121300 1.0000000000000 + 1.0283121300 1.0000000000000 1 0 0 1 1 - 0.2245461000 1.0000000000000 + 0.2245461000 1.0000000000000 1 1 1 3 1 - 6.0332223619 -0.0356036724560 - 1.2499157866 -0.1989577576900 - 0.3387167635 -0.5085020261800 + 6.0332223619 -0.0356036724560 + 1.2499157866 -0.1989577576900 + 0.3387167635 -0.5085020261800 1 1 1 1 1 - 0.2288434900 1.0000000000000 + 0.2288434900 1.0000000000000 1 2 2 1 1 - 0.5683718000 1.0000000000000 + 0.5683718000 1.0000000000000 # CARBON C pob-DZVP 6 1 0 0 5 1 - 1238.40169380 0.0054568832082 - 186.290049920 0.0406384092110 - 42.2511763460 0.1802559388800 - 11.6765579320 0.4631512175500 - 3.59305064820 0.4408717331400 + 1238.40169380 0.0054568832082 + 186.290049920 0.0406384092110 + 42.2511763460 0.1802559388800 + 11.6765579320 0.4631512175500 + 3.59305064820 0.4408717331400 1 0 0 1 1 - 0.46866670000 1.0000000000000 + 0.46866670000 1.0000000000000 1 0 0 1 1 - 0.23547146000 1.0000000000000 + 0.23547146000 1.0000000000000 1 1 1 3 1 - 9.46809706210 0.0383878717280 - 2.01035451420 0.2111702511200 - 0.54771004707 0.5132817211400 + 9.46809706210 0.0383878717280 + 2.01035451420 0.2111702511200 + 0.54771004707 0.5132817211400 1 1 1 1 1 - 0.21046214000 1.0000000000000 + 0.21046214000 1.0000000000000 1 2 2 1 1 - 0.52857792000 1.0000000000000 + 0.52857792000 1.0000000000000 # NITROGEN N pob-DZVP 6 1 0 0 5 1 - 1712.8415853 -0.0053934125305 - 257.64812677 -0.0402215811180 - 58.458245853 -0.1793114499000 - 16.198367905 -0.4637631782300 - 5.0052600809 -0.4417142266200 + 1712.8415853 -0.0053934125305 + 257.64812677 -0.0402215811180 + 58.458245853 -0.1793114499000 + 16.198367905 -0.4637631782300 + 5.0052600809 -0.4417142266200 1 0 0 1 1 - 0.6348591000 1.0000000000000 + 0.6348591000 1.0000000000000 1 0 0 1 1 - 0.2108223500 1.0000000000000 + 0.2108223500 1.0000000000000 1 1 1 3 1 - 13.571470233 -0.0400723988520 - 2.9257372874 -0.2180704502800 - 0.7992775075 -0.5129446604900 + 13.571470233 -0.0400723988520 + 2.9257372874 -0.2180704502800 + 0.7992775075 -0.5129446604900 1 1 1 1 1 - 0.2391884400 1.0000000000000 + 0.2391884400 1.0000000000000 1 2 2 1 1 - 0.5119810200 1.0000000000000 + 0.5119810200 1.0000000000000 # OXYGEN O pob-DZVP 6 1 0 0 5 1 - 2266.1767785 -0.005343180993 - 340.87010191 -0.039890039230 - 77.363135167 -0.178539119850 - 21.479644940 -0.464276849590 - 6.6589433124 -0.443097451720 + 2266.1767785 -0.005343180993 + 340.87010191 -0.039890039230 + 77.363135167 -0.178539119850 + 21.479644940 -0.464276849590 + 6.6589433124 -0.443097451720 1 0 0 1 1 - 0.8478937000 1.000000000000 + 0.8478937000 1.000000000000 1 0 0 1 1 - 0.2790534900 1.000000000000 + 0.2790534900 1.000000000000 1 1 1 3 1 - 17.721504317 0.043394573193 - 3.8635505440 0.230941207650 - 1.0480920883 0.513753110640 + 17.721504317 0.043394573193 + 3.8635505440 0.230941207650 + 1.0480920883 0.513753110640 1 1 1 1 1 - 0.2623818000 1.000000000000 + 0.2623818000 1.000000000000 1 2 2 1 1 - 0.4790426200 1.000000000000 + 0.4790426200 1.000000000000 # FLUORINE F pob-DZVP 6 1 0 0 5 1 - 2894.8325990 -0.0053408255515 - 435.41939120 -0.0399042588660 - 98.843328866 -0.1791276803800 - 27.485198001 -0.4675809082500 - 8.5405498171 -0.4465313102000 + 2894.8325990 -0.0053408255515 + 435.41939120 -0.0399042588660 + 98.843328866 -0.1791276803800 + 27.485198001 -0.4675809082500 + 8.5405498171 -0.4465313102000 1 0 0 1 1 - 1.1206217000 1.0000000000000 + 1.1206217000 1.0000000000000 1 0 0 1 1 - 0.3778534100 1.0000000000000 + 0.3778534100 1.0000000000000 1 1 1 3 1 - 22.696633924 -0.0452128744360 - 4.9872339257 -0.2375431706700 - 1.3491613954 -0.5128735358700 + 22.696633924 -0.0452128744360 + 4.9872339257 -0.2375431706700 + 1.3491613954 -0.5128735358700 1 1 1 1 1 - 0.3184307600 1.0000000000000 + 0.3184307600 1.0000000000000 1 2 2 1 1 - 1.2725609300 1.0000000000000 + 1.2725609300 1.0000000000000 # SODIUM Na pob-DZVP 7 1 0 0 5 1 - 4098.2003908 -0.0058535911879 - 616.49374031 -0.0436471618720 - 139.96644001 -0.1943146588400 - 39.073441051 -0.4868506573100 - 11.929847205 -0.4188170513700 + 4098.2003908 -0.0058535911879 + 616.49374031 -0.0436471618720 + 139.96644001 -0.1943146588400 + 39.073441051 -0.4868506573100 + 11.929847205 -0.4188170513700 1 0 0 3 1 - 20.659966030 0.0859496898540 - 1.9838860978 -0.5635914404100 - 0.6483632394 -0.5195400904800 + 20.659966030 0.0859496898540 + 1.9838860978 -0.5635914404100 + 0.6483632394 -0.5195400904800 1 0 0 1 1 - 0.2501479300 1.0000000000000 + 0.2501479300 1.0000000000000 1 0 0 1 1 - 0.1200013100 1.0000000000000 + 0.1200013100 1.0000000000000 1 1 1 5 1 - 75.401862017 0.0154353625320 - 17.274818978 0.0997382931840 - 5.1842347425 0.3120959396600 - 1.6601211973 0.4929567480700 - 0.5123252896 0.3242039831800 + 75.401862017 0.0154353625320 + 17.274818978 0.0997382931840 + 5.1842347425 0.3120959396600 + 1.6601211973 0.4929567480700 + 0.5123252896 0.3242039831800 1 1 1 1 1 - 0.1500052600 1.0000000000000 + 0.1500052600 1.0000000000000 1 2 2 1 1 - 0.2522706400 1.0000000000000 + 0.2522706400 1.0000000000000 # MAGNESIUM Mg pob-DZVP 7 1 0 0 5 1 - 4953.8339196 -0.0057778967498 - 745.18044154 -0.0431247610820 - 169.21604972 -0.1926821698700 - 47.300672019 -0.4864143911600 - 14.461336973 -0.4255089407700 + 4953.8339196 -0.0057778967498 + 745.18044154 -0.0431247610820 + 169.21604972 -0.1926821698700 + 47.300672019 -0.4864143911600 + 14.461336973 -0.4255089407700 1 0 0 3 1 - 24.768174789 0.0879569699840 - 2.4940945349 -0.5516505812800 - 0.8780758453 -0.5344329483300 + 24.768174789 0.0879569699840 + 2.4940945349 -0.5516505812800 + 0.8780758453 -0.5344329483300 1 0 0 1 1 - 0.3450688700 1.0000000000000 + 0.3450688700 1.0000000000000 1 0 0 1 1 - 0.1500539900 1.0000000000000 + 0.1500539900 1.0000000000000 1 1 1 5 1 - 98.053010494 -0.0144805646010 - 22.586932277 -0.0954957507870 - 6.8391509842 -0.3078767265100 - 2.2332843818 -0.4993629288600 - 0.7160659939 -0.3150347621300 + 98.053010494 -0.0144805646010 + 22.586932277 -0.0954957507870 + 6.8391509842 -0.3078767265100 + 2.2332843818 -0.4993629288600 + 0.7160659939 -0.3150347621300 1 1 1 1 1 - 0.2469232300 1.0000000000000 + 0.2469232300 1.0000000000000 1 2 2 1 1 - 0.4148382900 1.0000000000000 + 0.4148382900 1.0000000000000 # ALUMINUM Al pob-DZVP 8 1 0 0 5 1 - 5887.5727030 0.0013483347987 - 885.61225996 0.0100715768090 - 201.13604899 0.0451324540560 - 56.284974674 0.1146126804300 - 17.229551243 0.1015960894300 + 5887.5727030 0.0013483347987 + 885.61225996 0.0100715768090 + 201.13604899 0.0451324540560 + 56.284974674 0.1146126804300 + 17.229551243 0.1015960894300 1 0 0 3 1 - 29.340249922 0.0693474542080 - 3.0439630420 -0.4252811767900 - 1.1285539518 -0.4144983221000 + 29.340249922 0.0693474542080 + 3.0439630420 -0.4252811767900 + 1.1285539518 -0.4144983221000 1 0 0 1 1 - 0.7834298000 1.0000000000000 + 0.7834298000 1.0000000000000 1 0 0 1 1 - 0.1440019200 1.0000000000000 + 0.1440019200 1.0000000000000 1 1 1 5 1 - 145.11918809 0.0063963373134 - 33.717894833 0.0441893599650 - 10.369863083 0.1558157599300 - 3.5135616036 0.2863528695100 - 1.1980050273 0.2292142324800 + 145.11918809 0.0063963373134 + 33.717894833 0.0441893599650 + 10.369863083 0.1558157599300 + 3.5135616036 0.2863528695100 + 1.1980050273 0.2292142324800 1 1 1 1 1 - 0.3200672400 1.0000000000000 + 0.3200672400 1.0000000000000 1 1 1 1 1 - 0.1500336200 1.0000000000000 + 0.1500336200 1.0000000000000 1 2 2 1 1 - 0.1530089300 1.0000000000000 + 0.1530089300 1.0000000000000 # SILICON Si pob-DZVP 8 1 0 0 5 1 - 6903.7118686 0.0013373962995 - 1038.4346419 0.0099966546241 - 235.87581480 0.0449101651010 - 66.069385169 0.1146363854000 - 20.247945761 0.1028006385800 + 6903.7118686 0.0013373962995 + 1038.4346419 0.0099966546241 + 235.87581480 0.0449101651010 + 66.069385169 0.1146363854000 + 20.247945761 0.1028006385800 1 0 0 3 1 - 34.353481730 0.0708372850100 - 3.6370788192 -0.4302883625200 - 1.4002048599 -0.4138277496900 + 34.353481730 0.0708372850100 + 3.6370788192 -0.4302883625200 + 1.4002048599 -0.4138277496900 1 0 0 1 1 - 0.6071355100 1.0000000000000 + 0.6071355100 1.0000000000000 1 0 0 1 1 - 0.1560972800 1.0000000000000 + 0.1560972800 1.0000000000000 1 1 1 5 1 - 179.83907373 0.0061916656462 - 41.907258846 0.0433994319820 - 12.955294367 0.1563201935100 - 4.4383267393 0.2941999698200 - 1.5462247904 0.2353682381400 + 179.83907373 0.0061916656462 + 41.907258846 0.0433994319820 + 12.955294367 0.1563201935100 + 4.4383267393 0.2941999698200 + 1.5462247904 0.2353682381400 1 1 1 1 1 - 0.3738706200 1.0000000000000 + 0.3738706200 1.0000000000000 1 1 1 1 1 - 0.1400744900 1.0000000000000 + 0.1400744900 1.0000000000000 1 2 2 1 1 - 0.3500000000 1.0000000000000 + 0.3500000000 1.0000000000000 # PHOSPHOROUS P pob-DZVP 8 1 0 0 5 1 - 8002.4795106 0.0057503489302 - 1203.6813590 0.0430076289590 - 273.44227031 0.1936398625200 - 76.655541517 0.4965169339900 - 23.516927435 0.4498326247900 + 8002.4795106 0.0057503489302 + 1203.6813590 0.0430076289590 + 273.44227031 0.1936398625200 + 76.655541517 0.4965169339900 + 23.516927435 0.4498326247900 1 0 0 3 1 - 39.791683439 0.0951881297890 - 4.2770343323 -0.5764984036800 - 1.6940256888 -0.5423958386500 + 39.791683439 0.0951881297890 + 4.2770343323 -0.5764984036800 + 1.6940256888 -0.5423958386500 1 0 0 1 1 - 0.8995735800 1.0000000000000 + 0.8995735800 1.0000000000000 1 0 0 1 1 - 0.2876874300 1.0000000000000 + 0.2876874300 1.0000000000000 1 1 1 5 1 - 219.50755823 0.0092100565257 - 51.274155030 0.0654097657450 - 15.921595892 0.2403373027900 - 5.5069913481 0.4631832178800 - 1.9537719426 0.3739256338200 + 219.50755823 0.0092100565257 + 51.274155030 0.0654097657450 + 15.921595892 0.2403373027900 + 5.5069913481 0.4631832178800 + 1.9537719426 0.3739256338200 1 1 1 1 1 - 0.5526276500 1.0000000000000 + 0.5526276500 1.0000000000000 1 1 1 1 1 - 0.1635434500 1.0000000000000 + 0.1635434500 1.0000000000000 1 2 2 1 1 - 0.4500000000 1.0000000000000 + 0.4500000000 1.0000000000000 # SULFUR S pob-DZVP 8 1 0 0 5 1 - 9184.9303010 -0.0022294387756 - 1381.5105503 -0.0166830299370 - 313.87147580 -0.0752624361160 - 88.053870623 -0.1937682703800 - 27.039914905 -0.1771802080300 + 9184.9303010 -0.0022294387756 + 1381.5105503 -0.0166830299370 + 313.87147580 -0.0752624361160 + 88.053870623 -0.1937682703800 + 27.039914905 -0.1771802080300 1 0 0 3 1 - 45.648731303 -0.1073606257300 - 4.9664522326 0.6506629301800 - 2.0116242047 0.5971215535400 + 45.648731303 -0.1073606257300 + 4.9664522326 0.6506629301800 + 2.0116242047 0.5971215535400 1 0 0 1 1 - 0.3846557700 1.0000000000000 + 0.3846557700 1.0000000000000 1 0 0 1 1 - 0.1485543300 1.0000000000000 + 0.1485543300 1.0000000000000 1 1 1 5 1 - 261.98233439 -0.0092729929822 - 61.306894736 -0.0665476692410 - 19.103729887 -0.2482859590300 - 6.6567720378 -0.4870384740200 - 2.3959635161 -0.3933785031200 + 261.98233439 -0.0092729929822 + 61.306894736 -0.0665476692410 + 19.103729887 -0.2482859590300 + 6.6567720378 -0.4870384740200 + 2.3959635161 -0.3933785031200 1 1 1 1 1 - 0.6742097700 1.0000000000000 + 0.6742097700 1.0000000000000 1 1 1 1 1 - 0.1697373600 1.0000000000000 + 0.1697373600 1.0000000000000 1 2 2 1 1 - 0.1500000000 1.0000000000000 + 0.1500000000 1.0000000000000 # CHLORINE Cl pob-DZVP 8 1 0 0 5 1 - 10449.827566 0.0019708362484 - 1571.7365221 0.0147547279770 - 357.12065523 0.0666791128750 - 100.25185935 0.1722892408400 - 30.812727554 0.1588378610000 + 10449.827566 0.0019708362484 + 1571.7365221 0.0147547279770 + 357.12065523 0.0666791128750 + 100.25185935 0.1722892408400 + 30.812727554 0.1588378610000 1 0 0 3 1 - 51.923789434 -0.1000929890900 - 5.7045760975 0.6084175275300 - 2.3508376809 0.5435215335500 + 51.923789434 -0.1000929890900 + 5.7045760975 0.6084175275300 + 2.3508376809 0.5435215335500 1 0 0 1 1 - 0.5111756700 1.0000000000000 + 0.5111756700 1.0000000000000 1 0 0 1 1 - 0.1916276100 1.0000000000000 + 0.1916276100 1.0000000000000 1 1 1 5 1 - 307.66790569 -0.0087801484118 - 72.102015515 -0.0635633554710 - 22.532680262 -0.2401642827600 - 7.8991765444 -0.4779886655700 - 2.8767268321 -0.3851585000500 + 307.66790569 -0.0087801484118 + 72.102015515 -0.0635633554710 + 22.532680262 -0.2401642827600 + 7.8991765444 -0.4779886655700 + 2.8767268321 -0.3851585000500 1 1 1 1 1 - 1.1066398400 1.0000000000000 + 1.1066398400 1.0000000000000 1 1 1 1 1 - 0.2588839100 1.0000000000000 + 0.2588839100 1.0000000000000 1 2 2 1 1 - 0.6513145300 1.0000000000000 + 0.6513145300 1.0000000000000 # POTASSIUM K pob-DZVP 9 1 0 0 6 1 - 31478.746764 0.0039838653994 - 4726.8876066 0.0305017597620 - 1075.4345353 0.1507375262200 - 303.39811023 0.5191293980100 - 98.327112831 1.0366957005000 - 33.636222177 0.7639896319900 + 31478.746764 0.0039838653994 + 4726.8876066 0.0305017597620 + 1075.4345353 0.1507375262200 + 303.39811023 0.5191293980100 + 98.327112831 1.0366957005000 + 33.636222177 0.7639896319900 1 0 0 3 1 - 65.639209962 -0.2824261710600 - 7.3162592218 1.6914935860000 - 2.8902580135 1.2965331953000 + 65.639209962 -0.2824261710600 + 7.3162592218 1.6914935860000 + 2.8902580135 1.2965331953000 1 0 0 3 1 - 4.5459748965 -0.0076343555273 - 0.7040412406 0.0256357189600 - 0.28266888959 0.0166068592080 + 4.5459748965 -0.0076343555273 + 0.7040412406 0.0256357189600 + 0.28266888959 0.0166068592080 1 0 0 1 1 - 0.2905816400 1.0000000000000 + 0.2905816400 1.0000000000000 1 0 0 1 1 - 0.1300423900 1.0000000000000 + 0.1300423900 1.0000000000000 1 1 1 5 1 - 361.22492154 0.0209064798230 - 84.670222166 0.1504364174000 - 26.469088236 0.5544006107700 - 9.2658077615 1.0409009991000 - 3.3423388293 0.6782534119400 + 361.22492154 0.0209064798230 + 84.670222166 0.1504364174000 + 26.469088236 0.5544006107700 + 9.2658077615 1.0409009991000 + 3.3423388293 0.6782534119400 1 1 1 3 1 - 1.5100876104 0.7524819114600 - 0.5656837516 1.3708585031000 - 0.2081700850 0.6604763307900 + 1.5100876104 0.7524819114600 + 0.5656837516 1.3708585031000 + 0.2081700850 0.6604763307900 1 1 1 1 1 - 0.1517370000 1.0000000000000 + 0.1517370000 1.0000000000000 1 2 2 1 1 - 0.3966958300 1.0000000000000 + 0.3966958300 1.0000000000000 # CALCIUM Ca pob-DZVP 9 1 0 0 6 1 - 35138.713929 0.003948252074 - 5276.4111348 0.030234243552 - 1200.4692589 0.149520196810 - 338.71810542 0.515973457130 - 109.85385922 1.033951029600 - 37.608880299 0.769379335260 + 35138.713929 0.003948252074 + 5276.4111348 0.030234243552 + 1200.4692589 0.149520196810 + 338.71810542 0.515973457130 + 109.85385922 1.033951029600 + 37.608880299 0.769379335260 1 0 0 3 1 - 73.107977555 -0.282685250110 - 8.2407705688 1.679609214200 - 3.2959812993 1.280376601600 + 73.107977555 -0.282685250110 + 8.2407705688 1.679609214200 + 3.2959812993 1.280376601600 1 0 0 3 1 - 5.23418009140 -0.007686860456 - 0.84187220515 0.025382375978 - 0.36510294029 0.016512171511 + 5.23418009140 -0.007686860456 + 0.84187220515 0.025382375978 + 0.36510294029 0.016512171511 1 0 0 1 1 - 0.3207089200 1.000000000000 + 0.3207089200 1.000000000000 1 0 0 1 1 - 0.1400001600 1.000000000000 + 0.1400001600 1.000000000000 1 1 1 5 1 - 413.11313893 0.020327135354 - 96.935786224 0.147302763620 - 30.372154659 0.548871673220 - 10.684776830 1.044065981800 - 3.8821258350 0.686534906840 + 413.11313893 0.020327135354 + 96.935786224 0.147302763620 + 30.372154659 0.548871673220 + 10.684776830 1.044065981800 + 3.8821258350 0.686534906840 1 1 1 3 1 - 1.7993016295 0.754102468710 - 0.6918905653 1.340929659900 - 0.2636402410 0.563919894350 + 1.7993016295 0.754102468710 + 0.6918905653 1.340929659900 + 0.2636402410 0.563919894350 1 1 1 1 1 - 0.1400000000 1.000000000000 + 0.1400000000 1.000000000000 1 2 2 1 1 - 0.5251112100 1.000000000000 + 0.5251112100 1.000000000000 # SCANDIUM Sc pob-DZVP 11 1 0 0 6 1 - 38956.081804 0.0039293205858 - 5849.5733637 0.0300932212290 - 1330.8813154 0.1489037095000 - 375.55534165 0.5146428290600 - 121.87261370 1.0337708070000 - 41.760243729 0.7743685162700 + 38956.081804 0.0039293205858 + 5849.5733637 0.0300932212290 + 1330.8813154 0.1489037095000 + 375.55534165 0.5146428290600 + 121.87261370 1.0337708070000 + 41.760243729 0.7743685162700 1 0 0 3 1 - 81.060633953 -0.2831855231600 - 9.2059823972 1.6770806984000 - 3.7063215732 1.2594733678000 + 81.060633953 -0.2831855231600 + 9.2059823972 1.6770806984000 + 3.7063215732 1.2594733678000 1 0 0 3 1 - 5.9888909988 -0.0077821367493 - 0.9736343238 0.0254996927450 - 0.4204101922 0.0161915608200 + 5.9888909988 -0.0077821367493 + 0.9736343238 0.0254996927450 + 0.4204101922 0.0161915608200 1 0 0 1 1 - 0.4103497400 1.0000000000000 + 0.4103497400 1.0000000000000 1 0 0 1 1 - 0.1400237900 1.0000000000000 + 0.1400237900 1.0000000000000 1 1 1 5 1 - 466.31481262 0.0199843003900 - 109.51217097 0.1456104307200 - 34.375921827 0.5468746622300 - 12.142096955 1.0479006012000 - 4.4336767669 0.6889489032700 + 466.31481262 0.0199843003900 + 109.51217097 0.1456104307200 + 34.375921827 0.5468746622300 + 12.142096955 1.0479006012000 + 4.4336767669 0.6889489032700 1 1 1 3 1 - 2.0971291866 0.7561921472400 - 0.8097760696 1.3178212235000 - 0.3083404659 0.5431226817300 + 2.0971291866 0.7561921472400 + 0.8097760696 1.3178212235000 + 0.3083404659 0.5431226817300 1 1 1 1 1 - 0.2103537500 1.0000000000000 + 0.2103537500 1.0000000000000 1 2 2 4 1 - 19.240334928 0.0270390821440 - 5.1178995899 0.1380368474300 - 1.6554278827 0.3486908640300 - 0.5401635561 0.4859418571700 + 19.240334928 0.0270390821440 + 5.1178995899 0.1380368474300 + 1.6554278827 0.3486908640300 + 0.5401635561 0.4859418571700 1 2 2 1 1 - 0.1611818500 1.0000000000000 + 0.1611818500 1.0000000000000 1 3 3 1 1 - 0.3450000000 1.0000000000000 + 0.3450000000 1.0000000000000 # TITANIUM Ti pob-DZVP 11 1 0 0 6 1 - 42961.5121850 0.0039127635355 - 6450.97591690 0.0299698204890 - 1467.72109150 0.1483635270700 - 414.209973550 0.5134728532400 - 134.487158400 1.0335365483000 - 46.1222097960 0.7785423393000 + 42961.5121850 0.0039127635355 + 6450.97591690 0.0299698204890 + 1467.72109150 0.1483635270700 + 414.209973550 0.5134728532400 + 134.487158400 1.0335365483000 + 46.1222097960 0.7785423393000 1 0 0 3 1 - 89.4477625430 -0.2838540125900 - 10.2233460600 1.6772785333000 - 4.13537742710 1.2411928456000 + 89.4477625430 -0.2838540125900 + 10.2233460600 1.6772785333000 + 4.13537742710 1.2411928456000 1 0 0 3 1 - 6.78961814520 -0.0078399994518 - 1.11067306910 0.0254954930190 - 0.47565975578 0.0160611728920 + 6.78961814520 -0.0078399994518 + 1.11067306910 0.0254954930190 + 0.47565975578 0.0160611728920 1 0 0 1 1 - 0.31748035000 1.0000000000000 + 0.31748035000 1.0000000000000 1 0 0 1 1 - 0.15000110000 1.0000000000000 + 0.15000110000 1.0000000000000 1 1 1 5 1 - 522.036847820 0.0197541796420 - 122.686494890 0.1446067761900 - 38.5729036110 0.5466900416500 - 13.6721693190 1.0531647540000 - 5.01185293590 0.6911121336300 + 522.036847820 0.0197541796420 + 122.686494890 0.1446067761900 + 38.5729036110 0.5466900416500 + 13.6721693190 1.0531647540000 + 5.01185293590 0.6911121336300 1 1 1 3 1 - 2.41319282820 0.7580343713600 - 0.93252270050 1.3036241399000 - 0.35429058390 0.5363865330000 + 2.41319282820 0.7580343713600 + 0.93252270050 1.3036241399000 + 0.35429058390 0.5363865330000 1 1 1 1 1 - 0.25003159000 1.0000000000000 + 0.25003159000 1.0000000000000 1 2 2 4 1 - 23.4651259570 0.0265363801150 - 6.33325938320 0.1379645396300 - 2.07664899460 0.3531264422800 - 0.69027361954 0.4864712416600 + 23.4651259570 0.0265363801150 + 6.33325938320 0.1379645396300 + 2.07664899460 0.3531264422800 + 0.69027361954 0.4864712416600 1 2 2 1 1 - 0.18915399000 1.0000000000000 + 0.18915399000 1.0000000000000 1 3 3 1 1 - 0.56200000000 1.0000000000000 + 0.56200000000 1.0000000000000 # VANADIUM V pob-DZVP 11 1 0 0 6 1 - 47160.376060 0.0014498688908 - 7081.4110871 0.0111064352510 - 1611.1621223 0.0550054235850 - 454.72940551 0.1906025259100 - 147.71321208 0.3843502295700 - 50.699538950 0.2909554679200 + 47160.376060 0.0014498688908 + 7081.4110871 0.0111064352510 + 1611.1621223 0.0550054235850 + 454.72940551 0.1906025259100 + 147.71321208 0.3843502295700 + 50.699538950 0.2909554679200 1 0 0 3 1 - 98.262492669 -0.1094233785600 - 11.294293099 0.6453949039900 - 4.5853360105 0.4711788077700 + 98.262492669 -0.1094233785600 + 11.294293099 0.6453949039900 + 4.5853360105 0.4711788077700 1 0 0 3 1 - 7.6359689588 -0.2045494905400 - 1.2539836689 0.5259485276400 - 0.5327193539 0.2556058274800 + 7.6359689588 -0.2045494905400 + 1.2539836689 0.5259485276400 + 0.5327193539 0.2556058274800 1 0 0 1 1 - 0.4384774900 1.0000000000000 + 0.4384774900 1.0000000000000 1 0 0 1 1 - 0.1969337700 1.0000000000000 + 0.1969337700 1.0000000000000 1 1 1 5 1 - 580.55044988 0.0097315110917 - 136.52341127 0.0715312411370 - 42.983958820 0.2719768841400 - 15.282798763 0.5261898889300 - 5.6202495154 0.3445253349800 + 580.55044988 0.0097315110917 + 136.52341127 0.0715312411370 + 42.983958820 0.2719768841400 + 15.282798763 0.5261898889300 + 5.6202495154 0.3445253349800 1 1 1 3 1 - 2.7485386415 0.3404039649600 - 1.0618550073 0.5798399612000 - 0.4023551865 0.2391164308300 + 2.7485386415 0.3404039649600 + 1.0618550073 0.5798399612000 + 0.4023551865 0.2391164308300 1 1 1 1 1 - 0.2914552600 1.0000000000000 + 0.2914552600 1.0000000000000 1 2 2 4 1 - 27.358434017 0.0266419270500 - 7.4540604253 0.1399531172600 - 2.4633917847 0.3575106663900 - 0.8248092528 0.4848835414800 + 27.358434017 0.0266419270500 + 7.4540604253 0.1399531172600 + 2.4633917847 0.3575106663900 + 0.8248092528 0.4848835414800 1 2 2 1 1 - 0.1669591800 1.0000000000000 + 0.1669591800 1.0000000000000 1 3 3 1 1 - 0.5310000000 1.0000000000000 + 0.5310000000 1.0000000000000 # CHROMIUM Cr pob-DZVP 11 1 0 0 6 1 - 51528.0863490 0.0014405823106 - 7737.21034870 0.0110362022870 - 1760.37484700 0.0546766518060 - 496.877065440 0.1896503810300 - 161.465205980 0.3829541285000 - 55.4663522680 0.2909005066800 + 51528.0863490 0.0014405823106 + 7737.21034870 0.0110362022870 + 1760.37484700 0.0546766518060 + 496.877065440 0.1896503810300 + 161.465205980 0.3829541285000 + 55.4663522680 0.2909005066800 1 0 0 3 1 - 107.547329990 -0.1093228110000 - 12.4086718970 0.6447259947100 - 5.04236288260 0.4626271256000 + 107.547329990 -0.1093228110000 + 12.4086718970 0.6447259947100 + 5.04236288260 0.4626271256000 1 0 0 3 1 - 8.54616401650 -0.2271101328600 - 1.39004412210 0.7330152759100 - 0.56066602876 0.4422556543300 + 8.54616401650 -0.2271101328600 + 1.39004412210 0.7330152759100 + 0.56066602876 0.4422556543300 1 0 0 1 1 - 0.48497949000 1.0000000000000 + 0.48497949000 1.0000000000000 1 0 0 1 1 - 0.14539019000 1.0000000000000 + 0.14539019000 1.0000000000000 1 1 1 5 1 - 640.485360960 0.0096126715203 - 150.697111940 0.0708898346550 - 47.5037552960 0.2706525899000 - 16.9341201650 0.5243734341400 - 6.24096805900 0.3410799471400 + 640.485360960 0.0096126715203 + 150.697111940 0.0708898346550 + 47.5037552960 0.2706525899000 + 16.9341201650 0.5243734341400 + 6.24096805900 0.3410799471400 1 1 1 3 1 - 3.08854632060 0.3397398690300 - 1.17910477690 0.5727206292700 - 0.43369774432 0.2458272820600 + 3.08854632060 0.3397398690300 + 1.17910477690 0.5727206292700 + 0.43369774432 0.2458272820600 1 1 1 1 1 - 0.33254991000 1.0000000000000 + 0.33254991000 1.0000000000000 1 2 2 4 1 - 27.5594794260 0.0306124880440 - 7.46870203270 0.1559327094400 - 2.43459035740 0.3698442127600 - 0.78244754808 0.4707111807700 + 27.5594794260 0.0306124880440 + 7.46870203270 0.1559327094400 + 2.43459035740 0.3698442127600 + 0.78244754808 0.4707111807700 1 2 2 1 1 - 0.21679761000 1.0000000000000 + 0.21679761000 1.0000000000000 1 3 3 1 1 - 1.14700000000 1.0000000000000 + 1.14700000000 1.0000000000000 # MANGANESE Mn pob-DZVP 11 1 0 0 6 1 - 56137.0090370 0.0014321304702 - 8429.20639430 0.0109725091620 - 1917.82772330 0.0543824687120 - 541.362301980 0.1888433512900 - 176.000691420 0.3819802505400 - 60.5004770100 0.2915677259600 + 56137.0090370 0.0014321304702 + 8429.20639430 0.0109725091620 + 1917.82772330 0.0543824687120 + 541.362301980 0.1888433512900 + 176.000691420 0.3819802505400 + 60.5004770100 0.2915677259600 1 0 0 3 1 - 117.172828820 -0.1093366132800 - 13.5969733680 0.6430503943100 - 5.54839963410 0.4584897058400 + 117.172828820 -0.1093366132800 + 13.5969733680 0.6430503943100 + 5.54839963410 0.4584897058400 1 0 0 3 1 - 9.46628535300 -0.2253897725900 - 1.55950060700 0.7230775865700 - 0.65230205868 0.4530072153600 + 9.46628535300 -0.2253897725900 + 1.55950060700 0.7230775865700 + 0.65230205868 0.4530072153600 1 0 0 1 1 - 0.32978445000 1.0000000000000 + 0.32978445000 1.0000000000000 1 0 0 1 1 - 0.14042718000 1.0000000000000 + 0.14042718000 1.0000000000000 1 1 1 5 1 - 706.004975350 0.0095055518167 - 166.197288200 0.0703562711420 - 52.4520619060 0.2700555698200 - 18.7469328620 0.5257434460200 - 6.92829916220 0.3425403322300 + 706.004975350 0.0095055518167 + 166.197288200 0.0703562711420 + 52.4520619060 0.2700555698200 + 18.7469328620 0.5257434460200 + 6.92829916220 0.3425403322300 1 1 1 3 1 - 3.47722049380 0.3399407373600 - 1.34069064490 0.5720383625400 - 0.50498803038 0.2384760583100 + 3.47722049380 0.3399407373600 + 1.34069064490 0.5720383625400 + 0.50498803038 0.2384760583100 1 1 1 1 1 - 0.21289599000 1.0000000000000 + 0.21289599000 1.0000000000000 1 2 2 4 1 - 35.4232649350 0.0269853041110 - 9.78142214510 0.1438345864800 - 3.26734887670 0.3641895837700 - 1.10264721890 0.4815267066100 + 35.4232649350 0.0269853041110 + 9.78142214510 0.1438345864800 + 3.26734887670 0.3641895837700 + 1.10264721890 0.4815267066100 1 2 2 1 1 - 0.32317618000 1.0000000000000 + 0.32317618000 1.0000000000000 1 3 3 1 1 - 1.12600000000 1.0000000000000 + 1.12600000000 1.0000000000000 # IRON Fe pob-DZVP 11 1 0 0 6 1 - 60923.640643 0.0014302254466 - 9147.8893982 0.0109587900380 - 2081.3505927 0.0543325542480 - 587.55977067 0.1888499500900 - 191.09043990 0.3825306994600 - 65.732730112 0.2930833598400 + 60923.640643 0.0014302254466 + 9147.8893982 0.0109587900380 + 2081.3505927 0.0543325542480 + 587.55977067 0.1888499500900 + 191.09043990 0.3825306994600 + 65.732730112 0.2930833598400 1 0 0 3 1 - 127.25891928 -0.1096456492500 - 14.830913010 0.6438763133200 - 6.0653307408 0.4547234732300 + 127.25891928 -0.1096456492500 + 14.830913010 0.6438763133200 + 6.0653307408 0.4547234732300 1 0 0 3 1 - 10.449943710 -0.2253963995200 - 1.7245228003 0.7216439815600 - 0.7177217733 0.4498549292200 + 10.449943710 -0.2253963995200 + 1.7245228003 0.7216439815600 + 0.7177217733 0.4498549292200 1 0 0 1 1 - 0.5185142600 1.0000000000000 + 0.5185142600 1.0000000000000 1 0 0 1 1 - 0.1411818500 1.0000000000000 + 0.1411818500 1.0000000000000 1 1 1 5 1 - 773.43750995 0.0094325735144 - 182.15149714 0.0700296205750 - 57.547272758 0.2699365199600 - 20.614988935 0.5270001104700 - 7.6348557890 0.3428414802800 + 773.43750995 0.0094325735144 + 182.15149714 0.0700296205750 + 57.547272758 0.2699365199600 + 20.614988935 0.5270001104700 + 7.6348557890 0.3428414802800 1 1 1 3 1 - 3.8719327990 0.3397440298800 - 1.4924724132 0.5684259400500 - 0.5606128496 0.2364936583900 + 3.8719327990 0.3397440298800 + 1.4924724132 0.5684259400500 + 0.5606128496 0.2364936583900 1 1 1 1 1 - 0.4057599100 1.0000000000000 + 0.4057599100 1.0000000000000 1 2 2 4 1 - 38.968133419 0.0278796643820 - 10.800067078 0.1485831998200 - 3.6136457999 0.3690547949600 - 1.2129967888 0.4774510088300 + 38.968133419 0.0278796643820 + 10.800067078 0.1485831998200 + 3.6136457999 0.3690547949600 + 1.2129967888 0.4774510088300 1 2 2 1 1 - 0.3292804600 1.0000000000000 + 0.3292804600 1.0000000000000 1 3 3 1 1 - 1.5980000000 1.0000000000000 + 1.5980000000 1.0000000000000 # COBALT Co pob-DZVP 11 1 0 0 6 1 - 65902.208257 0.0014284614936 - 9895.3896027 0.0109460727830 - 2251.4305789 0.0542859538900 - 635.61097084 0.1888517907900 - 206.78820681 0.3830163499400 - 71.179242971 0.2944355126600 + 65902.208257 0.0014284614936 + 9895.3896027 0.0109460727830 + 2251.4305789 0.0542859538900 + 635.61097084 0.1888517907900 + 206.78820681 0.3830163499400 + 71.179242971 0.2944355126600 1 0 0 3 1 - 137.77268040 -0.1099022173600 - 16.118079243 0.6445553739500 - 6.6030327710 0.4511678792400 + 137.77268040 -0.1099022173600 + 16.118079243 0.6445553739500 + 6.6030327710 0.4511678792400 1 0 0 3 1 - 11.479915788 -0.2259384691000 - 1.8956426324 0.7223140900800 - 0.7846623207 0.4490381229600 + 11.479915788 -0.2259384691000 + 1.8956426324 0.7223140900800 + 0.7846623207 0.4490381229600 1 0 0 1 1 - 0.4348075800 1.0000000000000 + 0.4348075800 1.0000000000000 1 0 0 1 1 - 0.2101019300 1.0000000000000 + 0.2101019300 1.0000000000000 1 1 1 5 1 - 843.64358575 0.0093866097254 - 198.76386994 0.0698802087160 - 62.854963098 0.2703707034500 - 22.562842280 0.5290478688000 - 8.3713209127 0.3435702957900 + 843.64358575 0.0093866097254 + 198.76386994 0.0698802087160 + 62.854963098 0.2703707034500 + 22.562842280 0.5290478688000 + 8.3713209127 0.3435702957900 1 1 1 3 1 - 4.2858719800 0.3402799903600 - 1.6508041817 0.5669339238400 - 0.6183423110 0.2361797978300 + 4.2858719800 0.3402799903600 + 1.6508041817 0.5669339238400 + 0.6183423110 0.2361797978300 1 1 1 1 1 - 0.1630982500 1.0000000000000 + 0.1630982500 1.0000000000000 1 2 2 4 1 - 42.927867612 0.0284877883650 - 11.942533053 0.1520695128300 - 4.0046495664 0.3731091399900 - 1.3413193804 0.4754983767600 + 42.927867612 0.0284877883650 + 11.942533053 0.1520695128300 + 4.0046495664 0.3731091399900 + 1.3413193804 0.4754983767600 1 2 2 1 1 - 0.2886814600 1.0000000000000 + 0.2886814600 1.0000000000000 1 3 3 1 1 - 1.9030000000 1.0000000000000 + 1.9030000000 1.0000000000000 # NICKEL Ni pob-DZVP 11 1 0 0 6 1 - 71074.803211 0.001426038673 - 10672.020941 0.010928236994 - 2428.1389007 0.054212626938 - 685.53595148 0.188747689020 - 223.10072863 0.383246169850 - 76.842014042 0.295506371440 + 71074.803211 0.001426038673 + 10672.020941 0.010928236994 + 2428.1389007 0.054212626938 + 685.53595148 0.188747689020 + 223.10072863 0.383246169850 + 76.842014042 0.295506371440 1 0 0 3 1 - 148.71122016 -0.110144430590 - 17.459154987 0.645214269880 - 7.1625280665 0.447978381030 + 148.71122016 -0.110144430590 + 17.459154987 0.645214269880 + 7.1625280665 0.447978381030 1 0 0 3 1 - 12.556137125 -0.226454032240 - 2.0735740488 0.723209592860 - 0.8538264060 0.448680264760 + 12.556137125 -0.226454032240 + 2.0735740488 0.723209592860 + 0.8538264060 0.448680264760 1 0 0 1 1 - 0.4174245700 1.000000000000 + 0.4174245700 1.000000000000 1 0 0 1 1 - 0.1404726200 1.000000000000 + 0.1404726200 1.000000000000 1 1 1 5 1 - 916.73608662 0.009343963561 - 216.06139913 0.069737374902 - 68.383914817 0.270734950120 - 24.593843952 0.530783015490 - 9.1392960204 0.344102294380 + 916.73608662 0.009343963561 + 216.06139913 0.069737374902 + 68.383914817 0.270734950120 + 24.593843952 0.530783015490 + 9.1392960204 0.344102294380 1 1 1 3 1 - 4.7193371746 0.340760820160 - 1.8161849234 0.565801696110 - 0.6784075072 0.236167173610 + 4.7193371746 0.340760820160 + 1.8161849234 0.565801696110 + 0.6784075072 0.236167173610 1 1 1 1 1 - 0.4119464100 1.000000000000 + 0.4119464100 1.000000000000 1 2 2 4 1 - 47.093832108 0.028982316948 - 13.146463975 0.154949959500 - 4.4170548925 0.376331151110 - 1.4771565078 0.473650960140 + 47.093832108 0.028982316948 + 13.146463975 0.154949959500 + 4.4170548925 0.376331151110 + 1.4771565078 0.473650960140 1 2 2 1 1 - 0.4238000700 1.000000000000 + 0.4238000700 1.000000000000 1 3 3 1 1 - 2.1740000000 1.000000000000 + 2.1740000000 1.000000000000 # COPPER Cu pob-DZVP 11 1 0 0 6 1 - 76381.348056 0.0014336079896 - 11468.777499 0.0109867498650 - 2609.4246495 0.0545136524650 - 736.75033098 0.1899012825800 - 239.82419958 0.3858195921100 - 82.656829252 0.2979060749800 + 76381.348056 0.0014336079896 + 11468.777499 0.0109867498650 + 2609.4246495 0.0545136524650 + 736.75033098 0.1899012825800 + 239.82419958 0.3858195921100 + 82.656829252 0.2979060749800 1 0 0 3 1 - 160.13544196 -0.1114677856700 - 18.834177695 0.6534930103100 - 7.7176595741 0.4477053442100 + 160.13544196 -0.1114677856700 + 18.834177695 0.6534930103100 + 7.7176595741 0.4477053442100 1 0 0 3 1 - 13.710846717 -0.2287091112200 - 2.2349895670 0.7346442303100 - 0.8781836006 0.4327307087400 + 13.710846717 -0.2287091112200 + 2.2349895670 0.7346442303100 + 0.8781836006 0.4327307087400 1 0 0 1 1 - 0.7389003700 1.0000000000000 + 0.7389003700 1.0000000000000 1 0 0 1 1 - 0.1720064700 1.0000000000000 + 0.1720064700 1.0000000000000 1 1 1 5 1 - 991.24075782 0.0093878498798 - 233.69376116 0.0702082824580 - 74.020930927 0.2732352222000 - 26.664967447 0.5358079272800 - 9.9192087478 0.3457579490600 + 991.24075782 0.0093878498798 + 233.69376116 0.0702082824580 + 74.020930927 0.2732352222000 + 26.664967447 0.5358079272800 + 9.9192087478 0.3457579490600 1 1 1 3 1 - 5.1519553926 0.3422910808300 - 1.9638205828 0.5645659248400 - 0.7156009704 0.2407858431800 + 5.1519553926 0.3422910808300 + 1.9638205828 0.5645659248400 + 0.7156009704 0.2407858431800 1 1 1 1 1 - 0.3579068100 1.0000000000000 + 0.3579068100 1.0000000000000 1 2 2 4 1 - 47.335049590 0.0323755477580 - 13.161666077 0.1681021868400 - 4.3693777244 0.3847770798200 - 1.4132925109 0.4614788017800 + 47.335049590 0.0323755477580 + 13.161666077 0.1681021868400 + 4.3693777244 0.3847770798200 + 1.4132925109 0.4614788017800 1 2 2 1 1 - 0.3231420000 1.0000000000000 + 0.3231420000 1.0000000000000 1 3 3 1 1 - 2.2330000000 1.0000000000000 + 2.2330000000 1.0000000000000 # ZINC Zn pob-DZVP 11 1 0 0 6 1 - 82000.711629 0.001421076400 - 12312.471777 0.010891499487 - 2801.3944193 0.054057188059 - 790.99424302 0.188474639040 - 257.56551079 0.383465493460 - 88.814933400 0.297237941970 + 82000.711629 0.001421076400 + 12312.471777 0.010891499487 + 2801.3944193 0.054057188059 + 790.99424302 0.188474639040 + 257.56551079 0.383465493460 + 88.814933400 0.297237941970 1 0 0 3 1 - 171.86353716 -0.110518495230 - 20.302534785 0.646077169840 - 8.3464123068 0.442201173220 + 171.86353716 -0.110518495230 + 20.302534785 0.646077169840 + 8.3464123068 0.442201173220 1 0 0 3 1 - 14.847536940 -0.227053092780 - 2.4495029507 0.724332179350 - 0.9984582182 0.448364955920 + 14.847536940 -0.227053092780 + 2.4495029507 0.724332179350 + 0.9984582182 0.448364955920 1 0 0 1 1 - 0.4816363300 1.000000000000 + 0.4816363300 1.000000000000 1 0 0 1 1 - 0.1957354600 1.000000000000 + 0.1957354600 1.000000000000 1 1 1 5 1 - 1071.5185372 0.009276779724 - 252.69712152 0.069541149430 - 80.100829126 0.271567725640 - 28.903393172 0.534013555730 - 10.768899879 0.345013234460 + 1071.5185372 0.009276779724 + 252.69712152 0.069541149430 + 80.100829126 0.271567725640 + 28.903393172 0.534013555730 + 10.768899879 0.345013234460 1 1 1 3 1 - 5.6446212530 0.341296001640 - 2.1678291347 0.563905219730 - 0.8054089834 0.236761097350 + 5.6446212530 0.341296001640 + 2.1678291347 0.563905219730 + 0.8054089834 0.236761097350 1 1 1 1 1 - 0.2717229500 1.000000000000 + 0.2717229500 1.000000000000 1 2 2 4 1 - 56.088939191 0.029588869140 - 15.751908917 0.158725714040 - 5.3115812367 0.379762291590 - 1.7737904917 0.468989591720 + 56.088939191 0.029588869140 + 15.751908917 0.158725714040 + 5.3115812367 0.379762291590 + 1.7737904917 0.468989591720 1 2 2 1 1 - 0.5008942200 1.000000000000 + 0.5008942200 1.000000000000 1 3 3 1 1 - 2.6140000000 1.000000000000 + 2.6140000000 1.000000000000 # GALLIUM Ga pob-DZVP 12 1 0 0 6 1 - 87842.126296 0.0014271588798 - 13189.496402 0.0109388940970 - 3000.9482141 0.0543082001270 - 847.38425966 0.1895105598300 - 276.00980642 0.3861518591800 - 95.216672071 0.3005108271900 + 87842.126296 0.0014271588798 + 13189.496402 0.0109388940970 + 3000.9482141 0.0543082001270 + 847.38425966 0.1895105598300 + 276.00980642 0.3861518591800 + 95.216672071 0.3005108271900 1 0 0 3 1 - 184.00703968 -0.1112446196300 - 21.827051433 0.6483132291800 - 9.0026963761 0.4435838359400 + 184.00703968 -0.1112446196300 + 21.827051433 0.6483132291800 + 9.0026963761 0.4435838359400 1 0 0 3 1 - 16.033176938 -0.2301429955500 - 2.6707724878 0.7294686151600 - 1.1252834170 0.4621497695100 + 16.033176938 -0.2301429955500 + 2.6707724878 0.7294686151600 + 1.1252834170 0.4621497695100 1 0 0 1 1 - 0.9338577400 1.0000000000000 + 0.9338577400 1.0000000000000 1 0 0 1 1 - 0.1574498300 1.0000000000000 + 0.1574498300 1.0000000000000 1 1 1 5 1 - 1167.2665844 0.0090974021307 - 275.38062789 0.0684562733430 - 87.375073070 0.2692229388800 - 31.597254670 0.5350789788200 - 11.824122798 0.3527906276000 + 1167.2665844 0.0090974021307 + 275.38062789 0.0684562733430 + 87.375073070 0.2692229388800 + 31.597254670 0.5350789788200 + 11.824122798 0.3527906276000 1 1 1 3 1 - 6.2881845133 0.3393824453000 - 2.5199853240 0.5687194760800 - 1.0169726306 0.2771769493900 + 6.2881845133 0.3393824453000 + 2.5199853240 0.5687194760800 + 1.0169726306 0.2771769493900 1 1 1 1 1 - 0.3650037800 1.0000000000000 + 0.3650037800 1.0000000000000 1 1 1 1 1 - 0.1507841800 1.0000000000000 + 0.1507841800 1.0000000000000 1 2 2 4 1 - 65.354237674 0.0273701463820 - 18.504656747 0.1509946397600 - 6.3179620632 0.3748532854500 - 2.1641389426 0.4751060685100 + 65.354237674 0.0273701463820 + 18.504656747 0.1509946397600 + 6.3179620632 0.3748532854500 + 2.1641389426 0.4751060685100 1 2 2 1 1 - 0.6662863400 1.0000000000000 + 0.6662863400 1.0000000000000 1 2 2 1 1 - 0.1526260800 1.0000000000000 + 0.1526260800 1.0000000000000 # GERMANIUM Ge pob-DZVP 12 1 0 0 6 1 - 93889.836642 0.0014233976060 - 14097.497528 0.0109107956540 - 3207.5477309 0.0541837059430 - 905.76727269 0.1892282034900 - 295.11014693 0.3861284700100 - 101.84713141 0.3016405073600 + 93889.836642 0.0014233976060 + 14097.497528 0.0109107956540 + 3207.5477309 0.0541837059430 + 905.76727269 0.1892282034900 + 295.11014693 0.3861284700100 + 101.84713141 0.3016405073600 1 0 0 3 1 - 196.56719662 -0.1111877094000 - 23.405292522 0.6461600736900 - 9.6839116702 0.4418890456800 + 196.56719662 -0.1111877094000 + 23.405292522 0.6461600736900 + 9.6839116702 0.4418890456800 1 0 0 3 1 - 17.269736544 -0.2302742137500 - 2.8964622160 0.7301716939800 - 1.2553621412 0.4619722225500 + 17.269736544 -0.2302742137500 + 2.8964622160 0.7301716939800 + 1.2553621412 0.4619722225500 1 0 0 1 1 - 1.1396354400 1.0000000000000 + 1.1396354400 1.0000000000000 1 0 0 1 1 - 0.2182833100 1.0000000000000 + 0.2182833100 1.0000000000000 1 1 1 5 1 - 1259.2085995 0.0090115464252 - 297.15626382 0.0679868416890 - 94.353387522 0.2685385648800 - 34.176329677 0.5365964921900 - 12.816139615 0.3563351496100 + 1259.2085995 0.0090115464252 + 297.15626382 0.0679868416890 + 94.353387522 0.2685385648800 + 34.176329677 0.5365964921900 + 12.816139615 0.3563351496100 1 1 1 3 1 - 6.8471029784 0.3390069311900 - 2.7717363939 0.5680936526400 - 1.1458418175 0.2724653988400 + 6.8471029784 0.3390069311900 + 2.7717363939 0.5680936526400 + 1.1458418175 0.2724653988400 1 1 1 1 1 - 0.3917114300 1.0000000000000 + 0.3917114300 1.0000000000000 1 1 1 1 1 - 0.1400040000 1.0000000000000 + 0.1400040000 1.0000000000000 1 2 2 4 1 - 74.782168177 0.0257558602050 - 21.310849759 0.1453681613200 - 7.3464792363 0.3713420985900 - 2.5656271395 0.4800299843600 + 74.782168177 0.0257558602050 + 21.310849759 0.1453681613200 + 7.3464792363 0.3713420985900 + 2.5656271395 0.4800299843600 1 2 2 1 1 - 0.9421431900 1.0000000000000 + 0.9421431900 1.0000000000000 1 2 2 1 1 - 0.2637066200 1.0000000000000 + 0.2637066200 1.0000000000000 # ARSENIC As pob-DZVP 12 1 0 0 6 1 - 100146.52554 0.0014258349617 - 15036.861711 0.0109301769630 - 3421.2902833 0.0542941746100 - 966.16965717 0.1897607815300 - 314.87394026 0.3877519545300 - 108.70823790 0.3040281204000 + 100146.52554 0.0014258349617 + 15036.861711 0.0109301769630 + 3421.2902833 0.0542941746100 + 966.16965717 0.1897607815300 + 314.87394026 0.3877519545300 + 108.70823790 0.3040281204000 1 0 0 3 1 - 209.54238950 -0.1116209420400 - 25.038221139 0.6469760776200 - 10.390964343 0.4422360867300 + 209.54238950 -0.1116209420400 + 25.038221139 0.6469760776200 + 10.390964343 0.4422360867300 1 0 0 3 1 - 18.555090093 -0.2299419056900 - 3.1281217449 0.7331910761300 - 1.3884885073 0.4553365394300 + 18.555090093 -0.2299419056900 + 3.1281217449 0.7331910761300 + 1.3884885073 0.4553365394300 1 0 0 1 1 - 0.4181824500 1.0000000000000 + 0.4181824500 1.0000000000000 1 0 0 1 1 - 0.1550131000 1.0000000000000 + 0.1550131000 1.0000000000000 1 1 1 5 1 - 1355.6443507 0.0089182507898 - 319.99929270 0.0674547507170 - 101.67734092 0.2675977211000 - 36.886323845 0.5377684452000 - 13.861115909 0.3599257024400 + 1355.6443507 0.0089182507898 + 319.99929270 0.0674547507170 + 101.67734092 0.2675977211000 + 36.886323845 0.5377684452000 + 13.861115909 0.3599257024400 1 1 1 3 1 - 7.4260666912 0.3403684963700 - 3.0316247187 0.5703014933400 - 1.2783078340 0.2660617023800 + 7.4260666912 0.3403684963700 + 3.0316247187 0.5703014933400 + 1.2783078340 0.2660617023800 1 1 1 1 1 - 0.5541281300 1.0000000000000 + 0.5541281300 1.0000000000000 1 1 1 1 1 - 0.1782049800 1.0000000000000 + 0.1782049800 1.0000000000000 1 2 2 4 1 - 84.445514539 0.0245184027240 - 24.190416102 0.1410745467700 - 8.4045015119 0.3687522891500 - 2.9808970748 0.4840956136200 + 84.445514539 0.0245184027240 + 24.190416102 0.1410745467700 + 8.4045015119 0.3687522891500 + 2.9808970748 0.4840956136200 1 2 2 1 1 - 0.9609040000 1.0000000000000 + 0.9609040000 1.0000000000000 1 2 2 1 1 - 0.1643010400 1.0000000000000 + 0.1643010400 1.0000000000000 # SELENIUM Se pob-DZVP 12 1 0 0 6 1 - 106612.20027 0.0014274889113 - 16007.604701 0.0109435251140 - 3642.1699707 0.0543741715960 - 1028.5912993 0.1901809294700 - 335.30298888 0.3891302169600 - 115.80129154 0.3062020708800 + 106612.20027 0.0014274889113 + 16007.604701 0.0109435251140 + 3642.1699707 0.0543741715960 + 1028.5912993 0.1901809294700 + 335.30298888 0.3891302169600 + 115.80129154 0.3062020708800 1 0 0 3 1 - 222.93325020 -0.1119880800900 - 26.726257934 0.6475212420700 - 11.124501923 0.4424197665100 + 222.93325020 -0.1119880800900 + 26.726257934 0.6475212420700 + 11.124501923 0.4424197665100 1 0 0 3 1 - 19.888520061 -0.2285722776200 - 3.3668473803 0.7359135995100 - 1.5249277839 0.4433019957700 + 19.888520061 -0.2285722776200 + 3.3668473803 0.7359135995100 + 1.5249277839 0.4433019957700 1 0 0 1 1 - 0.5304965700 1.0000000000000 + 0.5304965700 1.0000000000000 1 0 0 1 1 - 0.2012996100 1.0000000000000 + 0.2012996100 1.0000000000000 1 1 1 5 1 - 1455.9068120 0.0088203597043 - 343.75101831 0.0668758519670 - 109.29554964 0.2664057808000 - 39.707711022 0.5383492842200 - 14.950185232 0.3630328199300 + 1455.9068120 0.0088203597043 + 343.75101831 0.0668758519670 + 109.29554964 0.2664057808000 + 39.707711022 0.5383492842200 + 14.950185232 0.3630328199300 1 1 1 3 1 - 8.0208962094 0.3415380702500 - 3.2934649756 0.5725790658300 - 1.4058602438 0.2554981322200 + 8.0208962094 0.3415380702500 + 3.2934649756 0.5725790658300 + 1.4058602438 0.2554981322200 1 1 1 1 1 - 0.5015097700 1.0000000000000 + 0.5015097700 1.0000000000000 1 1 1 1 1 - 0.1509689200 1.0000000000000 + 0.1509689200 1.0000000000000 1 2 2 4 1 - 94.494024044 0.0234901010980 - 27.188185260 0.1374773576700 - 9.5091567352 0.3664992912400 - 3.4170516853 0.4875098988400 + 94.494024044 0.0234901010980 + 27.188185260 0.1374773576700 + 9.5091567352 0.3664992912400 + 3.4170516853 0.4875098988400 1 2 2 1 1 - 1.0106184400 1.0000000000000 + 1.0106184400 1.0000000000000 1 2 2 1 1 - 0.1503429700 1.0000000000000 + 0.1503429700 1.0000000000000 # BROMINE Br pob-DZVP 12 1 0 0 6 1 - 113286.38776 0.0014283037779 - 17009.626303 0.0109504174960 - 3870.1842567 0.0544210066040 - 1093.0357227 0.1904790769500 - 356.39721797 0.3902464273700 - 123.12539643 0.3081443251400 + 113286.38776 0.0014283037779 + 17009.626303 0.0109504174960 + 3870.1842567 0.0544210066040 + 1093.0357227 0.1904790769500 + 356.39721797 0.3902464273700 + 123.12539643 0.3081443251400 1 0 0 3 1 - 236.74084007 -0.1122806567100 - 28.468661070 0.6477596231200 - 11.883443722 0.4423557598600 + 236.74084007 -0.1122806567100 + 28.468661070 0.6477596231200 + 11.883443722 0.4423557598600 1 0 0 3 1 - 21.269633312 -0.2264257632300 - 3.6129226841 0.7382371200800 - 1.6626648969 0.4268386869400 + 21.269633312 -0.2264257632300 + 3.6129226841 0.7382371200800 + 1.6626648969 0.4268386869400 1 0 0 1 1 - 0.5091510600 1.0000000000000 + 0.5091510600 1.0000000000000 1 0 0 1 1 - 0.2448482800 1.0000000000000 + 0.2448482800 1.0000000000000 1 1 1 5 1 - 1560.2801881 0.0087166669072 - 368.47859205 0.0662436374200 - 117.22978849 0.2649561038500 - 42.648909248 0.5383916058700 - 16.087225096 0.3657938788800 + 1560.2801881 0.0087166669072 + 368.47859205 0.0662436374200 + 117.22978849 0.2649561038500 + 42.648909248 0.5383916058700 + 16.087225096 0.3657938788800 1 1 1 3 1 - 8.6352810058 0.3424878736600 - 3.5613665502 0.5750067821300 - 1.5292626609 0.2433039417200 + 8.6352810058 0.3424878736600 + 3.5613665502 0.5750067821300 + 1.5292626609 0.2433039417200 1 1 1 1 1 - 0.5560447400 1.0000000000000 + 0.5560447400 1.0000000000000 1 1 1 1 1 - 0.1564046700 1.0000000000000 + 0.1564046700 1.0000000000000 1 2 2 4 1 - 104.85518642 0.0226501475810 - 30.281143688 0.1345548323000 - 10.651394267 0.3647445453700 - 3.8699456233 0.4904458705600 + 104.85518642 0.0226501475810 + 30.281143688 0.1345548323000 + 10.651394267 0.3647445453700 + 3.8699456233 0.4904458705600 1 2 2 1 1 - 1.2561204000 1.0000000000000 + 1.2561204000 1.0000000000000 1 2 2 1 1 - 0.2125147300 1.0000000000000 - -# pob-TZVPP + 0.2125147300 1.0000000000000 + +# pob-TZVPP # Elements References # -------- ---------- -# H Li Be O F Na Si S Cl K Ca Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153 +# H Li Be O F Na Si S Cl K Ca Peintinger, M. F., Oliveira, D. V. and Bredow, T. , Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. J. Comput. Chem. (2013), 34, 451-459. DOI: 10.1002/jcc.23153 # # HYDROGEN H pob-TZVPP diff --git a/data/EMSL_BASIS_SETS b/data/EMSL_BASIS_SETS index 52e3a5b5a0..ce319143fc 100644 --- a/data/EMSL_BASIS_SETS +++ b/data/EMSL_BASIS_SETS @@ -2082,7 +2082,7 @@ LI 6-31++Gxx 6-31++G** 1 0 1 1 1 1 0.03596200 1.00000000 1.00000000 1 0 1 1 1 1 - 0.0074000 1.0000000 1.0000000 + 0.0074000 1.0000000 1.0000000 1 2 2 1 1 0.20000000 1.00000000 # BERYLLIUM (10s,4p) -> [3s,2p] @@ -2124,7 +2124,7 @@ B 6-31++Gxx 6-31++G** 1 0 1 1 1 1 0.12675120 1.00000000 1.00000000 1 0 1 1 1 1 - 0.0315000 1.0000000 1.0000000 + 0.0315000 1.0000000 1.0000000 1 2 2 1 1 0.60000000 1.00000000 # CARBON (10s,4p) -> [3s,2p] @@ -5716,209 +5716,209 @@ Ar pc-0 K pc-0 4 1 0 0 7 4 - 0.11700D+05 0.66806D-02 -0.84480D-03 0.27396D-03 0.16212D-03 - 0.17627D+04 0.49297D-01 -0.68033D-02 0.22356D-02 0.13221D-02 - 0.40300D+03 0.21643D+00 -0.28680D-01 0.93160D-02 0.55206D-02 - 0.11520D+03 0.50000D+00 -0.99591D-01 0.34039D-01 0.20179D-01 - 0.37693D+02 0.43209D+00 -0.80208D-01 0.27069D-01 0.16240D-01 - 0.51906D+01 0.21821D-01 0.50000D+00 -0.27541D+00 -0.17421D+00 - 0.51212D+00 -0.34634D-02 0.44969D-01 0.50000D+00 0.50000D+00 + 0.11700D+05 0.66806D-02 -0.84480D-03 0.27396D-03 0.16212D-03 + 0.17627D+04 0.49297D-01 -0.68033D-02 0.22356D-02 0.13221D-02 + 0.40300D+03 0.21643D+00 -0.28680D-01 0.93160D-02 0.55206D-02 + 0.11520D+03 0.50000D+00 -0.99591D-01 0.34039D-01 0.20179D-01 + 0.37693D+02 0.43209D+00 -0.80208D-01 0.27069D-01 0.16240D-01 + 0.51906D+01 0.21821D-01 0.50000D+00 -0.27541D+00 -0.17421D+00 + 0.51212D+00 -0.34634D-02 0.44969D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.34289D-01 1.0000000 + 0.34289D-01 1.0000000 1 1 1 6 2 - 0.20292D+03 0.26919D-01 -0.71552D-02 - 0.47229D+02 0.16901D+00 -0.45049D-01 - 0.14320D+02 0.46749D+00 -0.14000D+00 - 0.47180D+01 0.50000D+00 -0.11626D+00 - 0.11465D+01 0.77563D-01 0.42769D+00 - 0.33359D+00 -0.15304D-01 0.50000D+00 + 0.20292D+03 0.26919D-01 -0.71552D-02 + 0.47229D+02 0.16901D+00 -0.45049D-01 + 0.14320D+02 0.46749D+00 -0.14000D+00 + 0.47180D+01 0.50000D+00 -0.11626D+00 + 0.11465D+01 0.77563D-01 0.42769D+00 + 0.33359D+00 -0.15304D-01 0.50000D+00 1 1 1 1 1 0.66700D-01 1.0000000 # Ca (8s,7p) -> [5s,3p] Ca pc-0 4 1 0 0 7 4 - 0.13100D+05 0.66249D-02 -0.84491D-03 0.28173D-03 0.16173D-03 - 0.19736D+04 0.48908D-01 -0.67975D-02 0.22976D-02 0.13195D-02 - 0.45122D+03 0.21524D+00 -0.28786D-01 0.96153D-02 0.55252D-02 - 0.12902D+03 0.50000D+00 -0.10001D+00 0.35205D-01 0.20293D-01 - 0.42226D+02 0.43720D+00 -0.82929D-01 0.28853D-01 0.16750D-01 - 0.59019D+01 0.22828D-01 0.50000D+00 -0.28622D+00 -0.17702D+00 - 0.62065D+00 -0.38011D-02 0.46934D-01 0.50000D+00 0.50000D+00 + 0.13100D+05 0.66249D-02 -0.84491D-03 0.28173D-03 0.16173D-03 + 0.19736D+04 0.48908D-01 -0.67975D-02 0.22976D-02 0.13195D-02 + 0.45122D+03 0.21524D+00 -0.28786D-01 0.96153D-02 0.55252D-02 + 0.12902D+03 0.50000D+00 -0.10001D+00 0.35205D-01 0.20293D-01 + 0.42226D+02 0.43720D+00 -0.82929D-01 0.28853D-01 0.16750D-01 + 0.59019D+01 0.22828D-01 0.50000D+00 -0.28622D+00 -0.17702D+00 + 0.62065D+00 -0.38011D-02 0.46934D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.48923D-01 1.0000000 + 0.48923D-01 1.0000000 1 1 1 6 2 - 0.23476D+03 0.25391D-01 -0.72251D-02 - 0.54750D+02 0.16141D+00 -0.46231D-01 - 0.16675D+02 0.45563D+00 -0.14603D+00 - 0.55491D+01 0.50000D+00 -0.12928D+00 - 0.14127D+01 0.83328D-01 0.42412D+00 - 0.43559D+00 -0.15832D-01 0.50000D+00 + 0.23476D+03 0.25391D-01 -0.72251D-02 + 0.54750D+02 0.16141D+00 -0.46231D-01 + 0.16675D+02 0.45563D+00 -0.14603D+00 + 0.55491D+01 0.50000D+00 -0.12928D+00 + 0.14127D+01 0.83328D-01 0.42412D+00 + 0.43559D+00 -0.15832D-01 0.50000D+00 1 1 1 1 1 - 0.87100D-01 1.0000000 + 0.87100D-01 1.0000000 # Ga (8s,7p,4d) -> [5s,4p,1d] Ga pc-0 5 1 0 0 7 4 - 0.32518D+05 0.64796D-02 -0.86979D-03 0.30313D-03 0.17542D-03 - 0.48984D+04 0.47895D-01 -0.69755D-02 0.24867D-02 0.14405D-02 - 0.11205D+04 0.21257D+00 -0.30065D-01 0.10459D-01 0.60576D-02 - 0.32165D+03 0.50000D+00 -0.10477D+00 0.39426D-01 0.22957D-01 - 0.10652D+03 0.45042D+00 -0.93282D-01 0.33267D-01 0.19463D-01 - 0.16461D+02 0.26287D-01 0.50000D+00 -0.30729D+00 -0.19306D+00 - 0.19606D+01 -0.43419D-02 0.45974D-01 0.50000D+00 0.50000D+00 + 0.32518D+05 0.64796D-02 -0.86979D-03 0.30313D-03 0.17542D-03 + 0.48984D+04 0.47895D-01 -0.69755D-02 0.24867D-02 0.14405D-02 + 0.11205D+04 0.21257D+00 -0.30065D-01 0.10459D-01 0.60576D-02 + 0.32165D+03 0.50000D+00 -0.10477D+00 0.39426D-01 0.22957D-01 + 0.10652D+03 0.45042D+00 -0.93282D-01 0.33267D-01 0.19463D-01 + 0.16461D+02 0.26287D-01 0.50000D+00 -0.30729D+00 -0.19306D+00 + 0.19606D+01 -0.43419D-02 0.45974D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.13897D+00 1.0000000 + 0.13897D+00 1.0000000 1 1 1 6 3 - 0.66913D+03 0.22011D-01 -0.70070D-02 -0.60655D-02 - 0.15739D+03 0.14768D+00 -0.47280D-01 -0.42072D-01 - 0.49046D+02 0.44246D+00 -0.16133D+00 -0.13980D+00 - 0.17088D+02 0.50000D+00 -0.14368D+00 -0.13597D+00 - 0.48489D+01 0.85190D-01 0.41775D+00 0.50000D+00 - 0.15404D+01 -0.11890D-01 0.50000D+00 0.35834D+00 + 0.66913D+03 0.22011D-01 -0.70070D-02 -0.60655D-02 + 0.15739D+03 0.14768D+00 -0.47280D-01 -0.42072D-01 + 0.49046D+02 0.44246D+00 -0.16133D+00 -0.13980D+00 + 0.17088D+02 0.50000D+00 -0.14368D+00 -0.13597D+00 + 0.48489D+01 0.85190D-01 0.41775D+00 0.50000D+00 + 0.15404D+01 -0.11890D-01 0.50000D+00 0.35834D+00 1 1 1 1 1 - 0.11947D+00 1.0000000 + 0.11947D+00 1.0000000 1 2 2 4 1 - 0.37511D+02 0.69317D-01 - 0.10190D+02 0.29699D+00 - 0.31145D+01 0.50000D+00 - 0.83319D+00 0.41181D+00 + 0.37511D+02 0.69317D-01 + 0.10190D+02 0.29699D+00 + 0.31145D+01 0.50000D+00 + 0.83319D+00 0.41181D+00 # Ge (8s,7p,4d) -> [5s,4p,1d] Ge pc-0 5 1 0 0 7 4 - 0.34756D+05 0.64652D-02 -0.87051D-03 0.30600D-03 0.17397D-03 - 0.52355D+04 0.47793D-01 -0.69796D-02 0.25095D-02 0.14287D-02 - 0.11976D+04 0.21227D+00 -0.30121D-01 0.10570D-01 0.60144D-02 - 0.34385D+03 0.50000D+00 -0.10501D+00 0.39864D-01 0.22822D-01 - 0.11393D+03 0.45186D+00 -0.94135D-01 0.33925D-01 0.19492D-01 - 0.17697D+02 0.26657D-01 0.50000D+00 -0.31100D+00 -0.19266D+00 - 0.21448D+01 -0.45014D-02 0.46990D-01 0.50000D+00 0.50000D+00 + 0.34756D+05 0.64652D-02 -0.87051D-03 0.30600D-03 0.17397D-03 + 0.52355D+04 0.47793D-01 -0.69796D-02 0.25095D-02 0.14287D-02 + 0.11976D+04 0.21227D+00 -0.30121D-01 0.10570D-01 0.60144D-02 + 0.34385D+03 0.50000D+00 -0.10501D+00 0.39864D-01 0.22822D-01 + 0.11393D+03 0.45186D+00 -0.94135D-01 0.33925D-01 0.19492D-01 + 0.17697D+02 0.26657D-01 0.50000D+00 -0.31100D+00 -0.19266D+00 + 0.21448D+01 -0.45014D-02 0.46990D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.17441D+00 1.0000000 + 0.17441D+00 1.0000000 1 1 1 6 3 - 0.72452D+03 0.21519D-01 -0.68930D-02 -0.59909D-02 - 0.17051D+03 0.14503D+00 -0.46759D-01 -0.41854D-01 - 0.53205D+02 0.43776D+00 -0.16055D+00 -0.13975D+00 - 0.18584D+02 0.50000D+00 -0.14650D+00 -0.13987D+00 - 0.53391D+01 0.87780D-01 0.40654D+00 0.50000D+00 - 0.17314D+01 -0.12215D-01 0.50000D+00 0.36023D+00 + 0.72452D+03 0.21519D-01 -0.68930D-02 -0.59909D-02 + 0.17051D+03 0.14503D+00 -0.46759D-01 -0.41854D-01 + 0.53205D+02 0.43776D+00 -0.16055D+00 -0.13975D+00 + 0.18584D+02 0.50000D+00 -0.14650D+00 -0.13987D+00 + 0.53391D+01 0.87780D-01 0.40654D+00 0.50000D+00 + 0.17314D+01 -0.12215D-01 0.50000D+00 0.36023D+00 1 1 1 1 1 - 0.16012D+00 1.0000000 + 0.16012D+00 1.0000000 1 2 2 4 1 - 0.43059D+02 0.65306D-01 - 0.11804D+02 0.28779D+00 - 0.36775D+01 0.50000D+00 - 0.10291D+01 0.40102D+00 + 0.43059D+02 0.65306D-01 + 0.11804D+02 0.28779D+00 + 0.36775D+01 0.50000D+00 + 0.10291D+01 0.40102D+00 # As (8s,7p,4d) -> [5s,4p,1d] As pc-0 5 1 0 0 7 4 - 0.37076D+05 0.64504D-02 -0.87102D-03 0.30870D-03 0.17282D-03 - 0.55849D+04 0.47689D-01 -0.69822D-02 0.25309D-02 0.14192D-02 - 0.12775D+04 0.21196D+00 -0.30170D-01 0.10677D-01 0.59809D-02 - 0.36685D+03 0.50000D+00 -0.10522D+00 0.40279D-01 0.22726D-01 - 0.12160D+03 0.45330D+00 -0.94974D-01 0.34578D-01 0.19551D-01 - 0.18979D+02 0.27025D-01 0.50000D+00 -0.31468D+00 -0.19261D+00 - 0.23416D+01 -0.46585D-02 0.47958D-01 0.50000D+00 0.50000D+00 + 0.37076D+05 0.64504D-02 -0.87102D-03 0.30870D-03 0.17282D-03 + 0.55849D+04 0.47689D-01 -0.69822D-02 0.25309D-02 0.14192D-02 + 0.12775D+04 0.21196D+00 -0.30170D-01 0.10677D-01 0.59809D-02 + 0.36685D+03 0.50000D+00 -0.10522D+00 0.40279D-01 0.22726D-01 + 0.12160D+03 0.45330D+00 -0.94974D-01 0.34578D-01 0.19551D-01 + 0.18979D+02 0.27025D-01 0.50000D+00 -0.31468D+00 -0.19261D+00 + 0.23416D+01 -0.46585D-02 0.47958D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.21089D+00 1.0000000 + 0.21089D+00 1.0000000 1 1 1 6 3 - 0.78136D+03 0.21115D-01 -0.68265D-02 -0.59138D-02 - 0.18397D+03 0.14286D+00 -0.46501D-01 -0.41566D-01 - 0.57480D+02 0.43386D+00 -0.16061D+00 -0.13940D+00 - 0.20130D+02 0.50000D+00 -0.14916D+00 -0.14268D+00 - 0.58418D+01 0.90099D-01 0.39850D+00 0.50000D+00 - 0.19352D+01 -0.12582D-01 0.50000D+00 0.35672D+00 + 0.78136D+03 0.21115D-01 -0.68265D-02 -0.59138D-02 + 0.18397D+03 0.14286D+00 -0.46501D-01 -0.41566D-01 + 0.57480D+02 0.43386D+00 -0.16061D+00 -0.13940D+00 + 0.20130D+02 0.50000D+00 -0.14916D+00 -0.14268D+00 + 0.58418D+01 0.90099D-01 0.39850D+00 0.50000D+00 + 0.19352D+01 -0.12582D-01 0.50000D+00 0.35672D+00 1 1 1 1 1 - 0.20202D+00 1.0000000 + 0.20202D+00 1.0000000 1 2 2 4 1 - 0.48794D+02 0.62126D-01 - 0.13477D+02 0.28036D+00 - 0.42626D+01 0.50000D+00 - 0.12350D+01 0.39254D+00 + 0.48794D+02 0.62126D-01 + 0.13477D+02 0.28036D+00 + 0.42626D+01 0.50000D+00 + 0.12350D+01 0.39254D+00 # Se (8s,7p,4d) -> [5s,4p,1d] Se pc-0 5 1 0 0 7 4 - 0.39475D+05 0.64361D-02 -0.87145D-03 0.31130D-03 0.17182D-03 - 0.59461D+04 0.47590D-01 -0.69843D-02 0.25513D-02 0.14111D-02 - 0.13602D+04 0.21165D+00 -0.30215D-01 0.10780D-01 0.59528D-02 - 0.39064D+03 0.50000D+00 -0.10542D+00 0.40677D-01 0.22647D-01 - 0.12953D+03 0.45473D+00 -0.95798D-01 0.35226D-01 0.19626D-01 - 0.20309D+02 0.27392D-01 0.50000D+00 -0.31831D+00 -0.19275D+00 - 0.25506D+01 -0.48156D-02 0.48904D-01 0.50000D+00 0.50000D+00 + 0.39475D+05 0.64361D-02 -0.87145D-03 0.31130D-03 0.17182D-03 + 0.59461D+04 0.47590D-01 -0.69843D-02 0.25513D-02 0.14111D-02 + 0.13602D+04 0.21165D+00 -0.30215D-01 0.10780D-01 0.59528D-02 + 0.39064D+03 0.50000D+00 -0.10542D+00 0.40677D-01 0.22647D-01 + 0.12953D+03 0.45473D+00 -0.95798D-01 0.35226D-01 0.19626D-01 + 0.20309D+02 0.27392D-01 0.50000D+00 -0.31831D+00 -0.19275D+00 + 0.25506D+01 -0.48156D-02 0.48904D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.24979D+00 1.0000000 + 0.24979D+00 1.0000000 1 1 1 6 3 - 0.83900D+03 0.20814D-01 -0.68145D-02 -0.58001D-02 - 0.19762D+03 0.14130D+00 -0.46557D-01 -0.40994D-01 - 0.61821D+02 0.43103D+00 -0.16168D+00 -0.13788D+00 - 0.21706D+02 0.50000D+00 -0.15159D+00 -0.14360D+00 - 0.63458D+01 0.91969D-01 0.39440D+00 0.50000D+00 - 0.21475D+01 -0.12998D-01 0.50000D+00 0.33994D+00 + 0.83900D+03 0.20814D-01 -0.68145D-02 -0.58001D-02 + 0.19762D+03 0.14130D+00 -0.46557D-01 -0.40994D-01 + 0.61821D+02 0.43103D+00 -0.16168D+00 -0.13788D+00 + 0.21706D+02 0.50000D+00 -0.15159D+00 -0.14360D+00 + 0.63458D+01 0.91969D-01 0.39440D+00 0.50000D+00 + 0.21475D+01 -0.12998D-01 0.50000D+00 0.33994D+00 1 1 1 1 1 - 0.24524D+00 1.0000000 + 0.24524D+00 1.0000000 1 2 2 4 1 - 0.54720D+02 0.59557D-01 - 0.15209D+02 0.27431D+00 - 0.48700D+01 0.50000D+00 - 0.14509D+01 0.38567D+00 + 0.54720D+02 0.59557D-01 + 0.15209D+02 0.27431D+00 + 0.48700D+01 0.50000D+00 + 0.14509D+01 0.38567D+00 # Br (8s,7p,4d) -> [5s,4p,1d] Br pc-0 5 1 0 0 7 4 - 0.41956D+05 0.64215D-02 -0.87170D-03 0.31368D-03 0.17100D-03 - 0.63198D+04 0.47487D-01 -0.69847D-02 0.25700D-02 0.14043D-02 - 0.14457D+04 0.21134D+00 -0.30252D-01 0.10875D-01 0.59304D-02 - 0.41524D+03 0.50000D+00 -0.10560D+00 0.41048D-01 0.22591D-01 - 0.13773D+03 0.45616D+00 -0.96604D-01 0.35855D-01 0.19718D-01 - 0.21686D+02 0.27752D-01 0.50000D+00 -0.32181D+00 -0.19307D+00 - 0.27710D+01 -0.49678D-02 0.49789D-01 0.50000D+00 0.50000D+00 + 0.41956D+05 0.64215D-02 -0.87170D-03 0.31368D-03 0.17100D-03 + 0.63198D+04 0.47487D-01 -0.69847D-02 0.25700D-02 0.14043D-02 + 0.14457D+04 0.21134D+00 -0.30252D-01 0.10875D-01 0.59304D-02 + 0.41524D+03 0.50000D+00 -0.10560D+00 0.41048D-01 0.22591D-01 + 0.13773D+03 0.45616D+00 -0.96604D-01 0.35855D-01 0.19718D-01 + 0.21686D+02 0.27752D-01 0.50000D+00 -0.32181D+00 -0.19307D+00 + 0.27710D+01 -0.49678D-02 0.49789D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.29002D+00 1.0000000 + 0.29002D+00 1.0000000 1 1 1 6 3 - 0.89656D+03 0.20639D-01 -0.68701D-02 -0.56951D-02 - 0.21126D+03 0.14047D+00 -0.47007D-01 -0.40391D-01 - 0.66163D+02 0.42956D+00 -0.16402D+00 -0.13628D+00 - 0.23291D+02 0.50000D+00 -0.15377D+00 -0.14269D+00 - 0.68373D+01 0.93239D-01 0.39517D+00 0.50000D+00 - 0.23641D+01 -0.13486D-01 0.50000D+00 0.32013D+00 + 0.89656D+03 0.20639D-01 -0.68701D-02 -0.56951D-02 + 0.21126D+03 0.14047D+00 -0.47007D-01 -0.40391D-01 + 0.66163D+02 0.42956D+00 -0.16402D+00 -0.13628D+00 + 0.23291D+02 0.50000D+00 -0.15377D+00 -0.14269D+00 + 0.68373D+01 0.93239D-01 0.39517D+00 0.50000D+00 + 0.23641D+01 -0.13486D-01 0.50000D+00 0.32013D+00 1 1 1 1 1 - 0.29044D+00 1.0000000 + 0.29044D+00 1.0000000 1 2 2 4 1 - 0.60862D+02 0.57410D-01 - 0.17007D+02 0.26921D+00 - 0.55023D+01 0.50000D+00 - 0.16773D+01 0.37994D+00 + 0.60862D+02 0.57410D-01 + 0.17007D+02 0.26921D+00 + 0.55023D+01 0.50000D+00 + 0.16773D+01 0.37994D+00 # Kr (8s,7p,4d) -> [5s,4p,1d] Kr pc-0 5 1 0 0 7 4 - 0.44517D+05 0.64072D-02 -0.87186D-03 0.31589D-03 0.17032D-03 - 0.67055D+04 0.47387D-01 -0.69845D-02 0.25872D-02 0.13987D-02 - 0.15339D+04 0.21103D+00 -0.30286D-01 0.10963D-01 0.59124D-02 - 0.44062D+03 0.50000D+00 -0.10576D+00 0.41394D-01 0.22551D-01 - 0.14618D+03 0.45755D+00 -0.97387D-01 0.36463D-01 0.19820D-01 - 0.23110D+02 0.28105D-01 0.50000D+00 -0.32515D+00 -0.19352D+00 - 0.30025D+01 -0.51152D-02 0.50619D-01 0.50000D+00 0.50000D+00 + 0.44517D+05 0.64072D-02 -0.87186D-03 0.31589D-03 0.17032D-03 + 0.67055D+04 0.47387D-01 -0.69845D-02 0.25872D-02 0.13987D-02 + 0.15339D+04 0.21103D+00 -0.30286D-01 0.10963D-01 0.59124D-02 + 0.44062D+03 0.50000D+00 -0.10576D+00 0.41394D-01 0.22551D-01 + 0.14618D+03 0.45755D+00 -0.97387D-01 0.36463D-01 0.19820D-01 + 0.23110D+02 0.28105D-01 0.50000D+00 -0.32515D+00 -0.19352D+00 + 0.30025D+01 -0.51152D-02 0.50619D-01 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.33188D+00 1.0000000 + 0.33188D+00 1.0000000 1 1 1 6 3 - 0.95381D+03 0.20576D-01 -0.69883D-02 -0.56004D-02 - 0.22482D+03 0.14031D+00 -0.47830D-01 -0.39776D-01 - 0.70490D+02 0.42930D+00 -0.16755D+00 -0.13466D+00 - 0.24881D+02 0.50000D+00 -0.15577D+00 -0.14021D+00 - 0.73138D+01 0.93974D-01 0.40050D+00 0.50000D+00 - 0.25832D+01 -0.14047D-01 0.50000D+00 0.29866D+00 + 0.95381D+03 0.20576D-01 -0.69883D-02 -0.56004D-02 + 0.22482D+03 0.14031D+00 -0.47830D-01 -0.39776D-01 + 0.70490D+02 0.42930D+00 -0.16755D+00 -0.13466D+00 + 0.24881D+02 0.50000D+00 -0.15577D+00 -0.14021D+00 + 0.73138D+01 0.93974D-01 0.40050D+00 0.50000D+00 + 0.25832D+01 -0.14047D-01 0.50000D+00 0.29866D+00 1 1 1 1 1 - 0.33864D+00 1.0000000 + 0.33864D+00 1.0000000 1 2 2 4 1 - 0.67223D+02 0.55591D-01 - 0.18872D+02 0.26487D+00 - 0.61596D+01 0.50000D+00 - 0.19141D+01 0.37507D+00 -# + 0.67223D+02 0.55591D-01 + 0.18872D+02 0.26487D+00 + 0.61596D+01 0.50000D+00 + 0.19141D+01 0.37507D+00 +# # pc-1 EMSL Basis Set Exchange Library 6/6/08 12:12 AM # Elements References # -------- ---------- @@ -6327,370 +6327,370 @@ Ar pc-1 K pc-1 6 1 0 0 11 4 - 0.36920D+05 0.17096D-02 -0.31803D-03 0.10768D-03 -0.35203D-04 - 0.55431D+04 0.13126D-01 -0.24304D-02 0.82424D-03 -0.26979D-03 - 0.12617D+04 0.65206D-01 -0.12558D-01 0.42625D-02 -0.13931D-02 - 0.35644D+03 0.22936D+00 -0.46554D-01 0.15957D-01 -0.52322D-02 - 0.11498D+03 0.50000D+00 -0.12973D+00 0.45300D-01 -0.14834D-01 - 0.39799D+02 0.45639D+00 -0.16667D+00 0.62079D-01 -0.20590D-01 - 0.93908D+01 0.55338D-01 0.30274D+00 -0.14874D+00 0.50971D-01 - 0.37003D+01 -0.17976D-01 0.50000D+00 -0.35347D+00 0.12504D+00 - 0.90184D+00 0.66003D-02 0.59484D-01 0.35925D+00 -0.15224D+00 - 0.35945D+00 -0.32499D-02 -0.16159D-01 0.50000D+00 -0.35519D+00 - 0.51305D-01 0.97714D-03 0.40164D-02 0.35955D-01 0.50000D+00 + 0.36920D+05 0.17096D-02 -0.31803D-03 0.10768D-03 -0.35203D-04 + 0.55431D+04 0.13126D-01 -0.24304D-02 0.82424D-03 -0.26979D-03 + 0.12617D+04 0.65206D-01 -0.12558D-01 0.42625D-02 -0.13931D-02 + 0.35644D+03 0.22936D+00 -0.46554D-01 0.15957D-01 -0.52322D-02 + 0.11498D+03 0.50000D+00 -0.12973D+00 0.45300D-01 -0.14834D-01 + 0.39799D+02 0.45639D+00 -0.16667D+00 0.62079D-01 -0.20590D-01 + 0.93908D+01 0.55338D-01 0.30274D+00 -0.14874D+00 0.50971D-01 + 0.37003D+01 -0.17976D-01 0.50000D+00 -0.35347D+00 0.12504D+00 + 0.90184D+00 0.66003D-02 0.59484D-01 0.35925D+00 -0.15224D+00 + 0.35945D+00 -0.32499D-02 -0.16159D-01 0.50000D+00 -0.35519D+00 + 0.51305D-01 0.97714D-03 0.40164D-02 0.35955D-01 0.50000D+00 1 0 0 1 1 - 0.21816D-01 1.0000000 + 0.21816D-01 1.0000000 1 1 1 8 2 - 0.54895D+03 0.56544D-02 -0.13592D-02 - 0.12915D+03 0.43836D-01 -0.10602D-01 - 0.40756D+02 0.18189D+00 -0.45732D-01 - 0.14757D+02 0.43060D+00 -0.11381D+00 - 0.56369D+01 0.50000D+00 -0.13700D+00 - 0.21257D+01 0.16847D+00 0.10418D+00 - 0.77149D+00 -0.26789D-02 0.50000D+00 - 0.24800D+00 0.20758D-02 0.33907D+00 + 0.54895D+03 0.56544D-02 -0.13592D-02 + 0.12915D+03 0.43836D-01 -0.10602D-01 + 0.40756D+02 0.18189D+00 -0.45732D-01 + 0.14757D+02 0.43060D+00 -0.11381D+00 + 0.56369D+01 0.50000D+00 -0.13700D+00 + 0.21257D+01 0.16847D+00 0.10418D+00 + 0.77149D+00 -0.26789D-02 0.50000D+00 + 0.24800D+00 0.20758D-02 0.33907D+00 1 1 1 1 1 - 0.49600D-01 1.0000000 + 0.49600D-01 1.0000000 1 2 2 3 1 - 0.52550D+01 0.79368D-01 - 0.12390D+01 0.29549D+00 - 0.30600D+00 0.50000D+00 + 0.52550D+01 0.79368D-01 + 0.12390D+01 0.29549D+00 + 0.30600D+00 0.50000D+00 1 2 2 1 1 0.61100D-01 1.0000000 # CALCIUM Ca pc-1 6 1 0 0 11 4 - 0.41453D+05 0.16916D-02 -0.31255D-03 0.10382D-03 -0.43481D-04 - 0.62237D+04 0.12990D-01 -0.23910D-02 0.79499D-03 -0.33312D-03 - 0.14166D+04 0.64592D-01 -0.12347D-01 0.41131D-02 -0.17229D-02 - 0.40021D+03 0.22782D+00 -0.45970D-01 0.15446D-01 -0.64820D-02 - 0.12915D+03 0.50000D+00 -0.12839D+00 0.44066D-01 -0.18517D-01 - 0.44746D+02 0.46257D+00 -0.16840D+00 0.61503D-01 -0.26095D-01 - 0.10731D+02 0.58920D-01 0.28768D+00 -0.13873D+00 0.60860D-01 - 0.43008D+01 -0.19683D-01 0.50000D+00 -0.35027D+00 0.16210D+00 - 0.11146D+01 0.78320D-02 0.66735D-01 0.30259D+00 -0.17623D+00 - 0.46686D+00 -0.40583D-02 -0.18181D-01 0.50000D+00 -0.44276D+00 - 0.82168D-01 0.12566D-02 0.45534D-02 0.40126D-01 0.50000D+00 + 0.41453D+05 0.16916D-02 -0.31255D-03 0.10382D-03 -0.43481D-04 + 0.62237D+04 0.12990D-01 -0.23910D-02 0.79499D-03 -0.33312D-03 + 0.14166D+04 0.64592D-01 -0.12347D-01 0.41131D-02 -0.17229D-02 + 0.40021D+03 0.22782D+00 -0.45970D-01 0.15446D-01 -0.64820D-02 + 0.12915D+03 0.50000D+00 -0.12839D+00 0.44066D-01 -0.18517D-01 + 0.44746D+02 0.46257D+00 -0.16840D+00 0.61503D-01 -0.26095D-01 + 0.10731D+02 0.58920D-01 0.28768D+00 -0.13873D+00 0.60860D-01 + 0.43008D+01 -0.19683D-01 0.50000D+00 -0.35027D+00 0.16210D+00 + 0.11146D+01 0.78320D-02 0.66735D-01 0.30259D+00 -0.17623D+00 + 0.46686D+00 -0.40583D-02 -0.18181D-01 0.50000D+00 -0.44276D+00 + 0.82168D-01 0.12566D-02 0.45534D-02 0.40126D-01 0.50000D+00 1 0 0 1 1 - 0.33961D-01 1.0000000 + 0.33961D-01 1.0000000 1 1 1 8 2 - 0.65917D+03 0.49858D-02 -0.12673D-02 - 0.15519D+03 0.39099D-01 -0.99803D-02 - 0.49188D+02 0.16535D+00 -0.43937D-01 - 0.17938D+02 0.40630D+00 -0.11319D+00 - 0.69445D+01 0.50000D+00 -0.14772D+00 - 0.27124D+01 0.19332D+00 0.76959D-01 - 0.99393D+00 0.24805D-02 0.50000D+00 - 0.33393D+00 0.12938D-02 0.33874D+00 + 0.65917D+03 0.49858D-02 -0.12673D-02 + 0.15519D+03 0.39099D-01 -0.99803D-02 + 0.49188D+02 0.16535D+00 -0.43937D-01 + 0.17938D+02 0.40630D+00 -0.11319D+00 + 0.69445D+01 0.50000D+00 -0.14772D+00 + 0.27124D+01 0.19332D+00 0.76959D-01 + 0.99393D+00 0.24805D-02 0.50000D+00 + 0.33393D+00 0.12938D-02 0.33874D+00 1 1 1 1 1 - 0.66800D-01 1.0000000 + 0.66800D-01 1.0000000 1 2 2 3 1 - 0.76500D+01 0.75428D-01 - 0.18710D+01 0.29372D+00 - 0.50000D+00 0.50000D+00 + 0.76500D+01 0.75428D-01 + 0.18710D+01 0.29372D+00 + 0.50000D+00 0.50000D+00 1 2 2 1 1 0.11300D+00 1.0000000 # GALLIUM Ga pc-1 6 1 0 0 11 4 - 0.10548D+06 0.16178D-02 -0.30215D-03 0.10794D-03 -0.40980D-04 - 0.15835D+05 0.12432D-01 -0.23168D-02 0.82946D-03 -0.31503D-03 - 0.36040D+04 0.62072D-01 -0.11982D-01 0.42923D-02 -0.16302D-02 - 0.10185D+04 0.22174D+00 -0.45314D-01 0.16436D-01 -0.62527D-02 - 0.32949D+03 0.50000D+00 -0.12916D+00 0.47889D-01 -0.18264D-01 - 0.11511D+03 0.48694D+00 -0.18076D+00 0.72403D-01 -0.27895D-01 - 0.29616D+02 0.71664D-01 0.25756D+00 -0.14351D+00 0.57508D-01 - 0.12566D+02 -0.23399D-01 0.50000D+00 -0.37658D+00 0.15889D+00 - 0.36318D+01 0.85699D-02 0.69458D-01 0.29802D+00 -0.15659D+00 - 0.14582D+01 -0.38731D-02 -0.14730D-01 0.50000D+00 -0.39823D+00 - 0.24005D+00 0.10498D-02 0.32342D-02 0.33911D-01 0.50000D+00 + 0.10548D+06 0.16178D-02 -0.30215D-03 0.10794D-03 -0.40980D-04 + 0.15835D+05 0.12432D-01 -0.23168D-02 0.82946D-03 -0.31503D-03 + 0.36040D+04 0.62072D-01 -0.11982D-01 0.42923D-02 -0.16302D-02 + 0.10185D+04 0.22174D+00 -0.45314D-01 0.16436D-01 -0.62527D-02 + 0.32949D+03 0.50000D+00 -0.12916D+00 0.47889D-01 -0.18264D-01 + 0.11511D+03 0.48694D+00 -0.18076D+00 0.72403D-01 -0.27895D-01 + 0.29616D+02 0.71664D-01 0.25756D+00 -0.14351D+00 0.57508D-01 + 0.12566D+02 -0.23399D-01 0.50000D+00 -0.37658D+00 0.15889D+00 + 0.36318D+01 0.85699D-02 0.69458D-01 0.29802D+00 -0.15659D+00 + 0.14582D+01 -0.38731D-02 -0.14730D-01 0.50000D+00 -0.39823D+00 + 0.24005D+00 0.10498D-02 0.32342D-02 0.33911D-01 0.50000D+00 1 0 0 1 1 - 0.87574D-01 1.0000000 + 0.87574D-01 1.0000000 1 1 1 9 3 - 0.19863D+04 0.38309D-02 -0.11648D-02 0.25721D-03 - 0.46937D+03 0.30968D-01 -0.94390D-02 0.21257D-02 - 0.15056D+03 0.13909D+00 -0.44400D-01 0.98237D-02 - 0.55982D+02 0.37331D+00 -0.12540D+00 0.28718D-01 - 0.22468D+02 0.50000D+00 -0.18156D+00 0.39594D-01 - 0.92988D+01 0.22004D+00 0.68340D-01 -0.15744D-01 - 0.35786D+01 0.91056D-02 0.50000D+00 -0.14981D+00 - 0.12800D+01 0.46977D-03 0.37823D+00 -0.73330D-01 - 0.22979D+00 -0.15633D-03 0.24227D-01 0.50000D+00 + 0.19863D+04 0.38309D-02 -0.11648D-02 0.25721D-03 + 0.46937D+03 0.30968D-01 -0.94390D-02 0.21257D-02 + 0.15056D+03 0.13909D+00 -0.44400D-01 0.98237D-02 + 0.55982D+02 0.37331D+00 -0.12540D+00 0.28718D-01 + 0.22468D+02 0.50000D+00 -0.18156D+00 0.39594D-01 + 0.92988D+01 0.22004D+00 0.68340D-01 -0.15744D-01 + 0.35786D+01 0.91056D-02 0.50000D+00 -0.14981D+00 + 0.12800D+01 0.46977D-03 0.37823D+00 -0.73330D-01 + 0.22979D+00 -0.15633D-03 0.24227D-01 0.50000D+00 1 1 1 1 1 - 0.59929D-01 1.0000000 + 0.59929D-01 1.0000000 1 2 2 6 1 - 0.10114D+03 0.15123D-01 - 0.29372D+02 0.98750D-01 - 0.10425D+02 0.30725D+00 - 0.39539D+01 0.50000D+00 - 0.14248D+01 0.49274D+00 - 0.45276D+00 0.24985D+00 + 0.10114D+03 0.15123D-01 + 0.29372D+02 0.98750D-01 + 0.10425D+02 0.30725D+00 + 0.39539D+01 0.50000D+00 + 0.14248D+01 0.49274D+00 + 0.45276D+00 0.24985D+00 1 2 2 1 1 0.15100D+00 1.0000000 # GERMANIUM Ge pc-1 6 1 0 0 11 4 - 0.11318D+06 0.16091D-02 -0.29882D-03 0.10443D-03 -0.43683D-04 - 0.16990D+05 0.12367D-01 -0.22925D-02 0.80265D-03 -0.33582D-03 - 0.38666D+04 0.61781D-01 -0.11853D-01 0.41550D-02 -0.17387D-02 - 0.10927D+04 0.22099D+00 -0.44917D-01 0.15931D-01 -0.66763D-02 - 0.35351D+03 0.50000D+00 -0.12819D+00 0.46530D-01 -0.19560D-01 - 0.12355D+03 0.49023D+00 -0.18114D+00 0.70913D-01 -0.30106D-01 - 0.32032D+02 0.73736D-01 0.24932D+00 -0.13548D+00 0.59872D-01 - 0.13662D+02 -0.24239D-01 0.50000D+00 -0.36958D+00 0.17275D+00 - 0.40395D+01 0.91311D-02 0.73179D-01 0.26613D+00 -0.15630D+00 - 0.16454D+01 -0.42087D-02 -0.15329D-01 0.50000D+00 -0.43899D+00 - 0.29490D+00 0.12013D-02 0.35190D-02 0.37270D-01 0.50000D+00 + 0.11318D+06 0.16091D-02 -0.29882D-03 0.10443D-03 -0.43683D-04 + 0.16990D+05 0.12367D-01 -0.22925D-02 0.80265D-03 -0.33582D-03 + 0.38666D+04 0.61781D-01 -0.11853D-01 0.41550D-02 -0.17387D-02 + 0.10927D+04 0.22099D+00 -0.44917D-01 0.15931D-01 -0.66763D-02 + 0.35351D+03 0.50000D+00 -0.12819D+00 0.46530D-01 -0.19560D-01 + 0.12355D+03 0.49023D+00 -0.18114D+00 0.70913D-01 -0.30106D-01 + 0.32032D+02 0.73736D-01 0.24932D+00 -0.13548D+00 0.59872D-01 + 0.13662D+02 -0.24239D-01 0.50000D+00 -0.36958D+00 0.17275D+00 + 0.40395D+01 0.91311D-02 0.73179D-01 0.26613D+00 -0.15630D+00 + 0.16454D+01 -0.42087D-02 -0.15329D-01 0.50000D+00 -0.43899D+00 + 0.29490D+00 0.12013D-02 0.35190D-02 0.37270D-01 0.50000D+00 1 0 0 1 1 - 0.11088D+00 1.0000000 + 0.11088D+00 1.0000000 1 1 1 9 3 - 0.22473D+04 0.34886D-02 -0.11025D-02 0.29482D-03 - 0.53121D+03 0.28370D-01 -0.89682D-02 0.24268D-02 - 0.17073D+03 0.12903D+00 -0.42733D-01 0.11465D-01 - 0.63671D+02 0.35559D+00 -0.12345D+00 0.33874D-01 - 0.25711D+02 0.50000D+00 -0.19017D+00 0.51062D-01 - 0.10785D+02 0.24614D+00 0.40089D-01 -0.13173D-01 - 0.41421D+01 0.15642D-01 0.50000D+00 -0.17687D+00 - 0.15122D+01 -0.31220D-03 0.41330D+00 -0.11862D+00 - 0.32709D+00 -0.10815D-05 0.33213D-01 0.50000D+00 + 0.22473D+04 0.34886D-02 -0.11025D-02 0.29482D-03 + 0.53121D+03 0.28370D-01 -0.89682D-02 0.24268D-02 + 0.17073D+03 0.12903D+00 -0.42733D-01 0.11465D-01 + 0.63671D+02 0.35559D+00 -0.12345D+00 0.33874D-01 + 0.25711D+02 0.50000D+00 -0.19017D+00 0.51062D-01 + 0.10785D+02 0.24614D+00 0.40089D-01 -0.13173D-01 + 0.41421D+01 0.15642D-01 0.50000D+00 -0.17687D+00 + 0.15122D+01 -0.31220D-03 0.41330D+00 -0.11862D+00 + 0.32709D+00 -0.10815D-05 0.33213D-01 0.50000D+00 1 1 1 1 1 - 0.90090D-01 1.0000000 + 0.90090D-01 1.0000000 1 2 2 6 1 - 0.11703D+03 0.13803D-01 - 0.34115D+02 0.92468D-01 - 0.12224D+02 0.29562D+00 - 0.47119D+01 0.49968D+00 - 0.17471D+01 0.50000D+00 - 0.58105D+00 0.24152D+00 + 0.11703D+03 0.13803D-01 + 0.34115D+02 0.92468D-01 + 0.12224D+02 0.29562D+00 + 0.47119D+01 0.49968D+00 + 0.17471D+01 0.50000D+00 + 0.58105D+00 0.24152D+00 1 2 2 1 1 0.19400D+00 1.0000000 # ARSENIC As pc-1 6 1 0 0 11 4 - 0.12114D+06 0.16014D-02 -0.29576D-03 0.10140D-03 -0.45365D-04 - 0.18185D+05 0.12309D-01 -0.22700D-02 0.77942D-03 -0.34873D-03 - 0.41386D+04 0.61511D-01 -0.11733D-01 0.40355D-02 -0.18064D-02 - 0.11696D+04 0.22028D+00 -0.44542D-01 0.15490D-01 -0.69417D-02 - 0.37844D+03 0.50000D+00 -0.12726D+00 0.45346D-01 -0.20398D-01 - 0.13232D+03 0.49342D+00 -0.18150D+00 0.69643D-01 -0.31622D-01 - 0.34561D+02 0.75795D-01 0.24134D+00 -0.12826D+00 0.60641D-01 - 0.14813D+02 -0.25068D-01 0.50000D+00 -0.36367D+00 0.18292D+00 - 0.44789D+01 0.96693D-02 0.76811D-01 0.23799D+00 -0.15228D+00 - 0.18463D+01 -0.45072D-02 -0.15719D-01 0.50000D+00 -0.46852D+00 - 0.35075D+00 0.13260D-02 0.36924D-02 0.39829D-01 0.50000D+00 + 0.12114D+06 0.16014D-02 -0.29576D-03 0.10140D-03 -0.45365D-04 + 0.18185D+05 0.12309D-01 -0.22700D-02 0.77942D-03 -0.34873D-03 + 0.41386D+04 0.61511D-01 -0.11733D-01 0.40355D-02 -0.18064D-02 + 0.11696D+04 0.22028D+00 -0.44542D-01 0.15490D-01 -0.69417D-02 + 0.37844D+03 0.50000D+00 -0.12726D+00 0.45346D-01 -0.20398D-01 + 0.13232D+03 0.49342D+00 -0.18150D+00 0.69643D-01 -0.31622D-01 + 0.34561D+02 0.75795D-01 0.24134D+00 -0.12826D+00 0.60641D-01 + 0.14813D+02 -0.25068D-01 0.50000D+00 -0.36367D+00 0.18292D+00 + 0.44789D+01 0.96693D-02 0.76811D-01 0.23799D+00 -0.15228D+00 + 0.18463D+01 -0.45072D-02 -0.15719D-01 0.50000D+00 -0.46852D+00 + 0.35075D+00 0.13260D-02 0.36924D-02 0.39829D-01 0.50000D+00 1 0 0 1 1 - 0.13453D+00 1.0000000 + 0.13453D+00 1.0000000 1 1 1 9 3 - 0.24413D+04 0.33888D-02 -0.10888D-02 0.28848D-03 - 0.57722D+03 0.27615D-01 -0.88725D-02 0.23801D-02 - 0.18566D+03 0.12621D+00 -0.42488D-01 0.11297D-01 - 0.69319D+02 0.35086D+00 -0.12377D+00 0.33693D-01 - 0.28057D+02 0.50000D+00 -0.19370D+00 0.51591D-01 - 0.11817D+02 0.25289D+00 0.33388D-01 -0.11275D-01 - 0.45589D+01 0.17476D-01 0.50000D+00 -0.17822D+00 - 0.16934D+01 -0.50283D-03 0.41901D+00 -0.11877D+00 - 0.38186D+00 0.41556D-04 0.34079D-01 0.50000D+00 + 0.24413D+04 0.33888D-02 -0.10888D-02 0.28848D-03 + 0.57722D+03 0.27615D-01 -0.88725D-02 0.23801D-02 + 0.18566D+03 0.12621D+00 -0.42488D-01 0.11297D-01 + 0.69319D+02 0.35086D+00 -0.12377D+00 0.33693D-01 + 0.28057D+02 0.50000D+00 -0.19370D+00 0.51591D-01 + 0.11817D+02 0.25289D+00 0.33388D-01 -0.11275D-01 + 0.45589D+01 0.17476D-01 0.50000D+00 -0.17822D+00 + 0.16934D+01 -0.50283D-03 0.41901D+00 -0.11877D+00 + 0.38186D+00 0.41556D-04 0.34079D-01 0.50000D+00 1 1 1 1 1 - 0.10833D+00 1.0000000 + 0.10833D+00 1.0000000 1 2 2 6 1 - 0.13292D+03 0.12767D-01 - 0.38865D+02 0.87207D-01 - 0.14032D+02 0.28466D+00 - 0.54727D+01 0.49522D+00 - 0.20732D+01 0.50000D+00 - 0.71314D+00 0.23109D+00 + 0.13292D+03 0.12767D-01 + 0.38865D+02 0.87207D-01 + 0.14032D+02 0.28466D+00 + 0.54727D+01 0.49522D+00 + 0.20732D+01 0.50000D+00 + 0.71314D+00 0.23109D+00 1 2 2 1 1 0.23800D+00 1.0000000 # SELENIUM Se pc-1 6 1 0 0 11 4 - 0.12944D+06 0.15937D-02 -0.29265D-03 0.98607D-04 -0.47031D-04 - 0.19430D+05 0.12250D-01 -0.22471D-02 0.75808D-03 -0.36154D-03 - 0.44219D+04 0.61243D-01 -0.11612D-01 0.39258D-02 -0.18735D-02 - 0.12497D+04 0.21958D+00 -0.44160D-01 0.15087D-01 -0.72067D-02 - 0.40439D+03 0.50000D+00 -0.12631D+00 0.44261D-01 -0.21234D-01 - 0.14145D+03 0.49666D+00 -0.18182D+00 0.68508D-01 -0.33168D-01 - 0.37223D+02 0.77924D-01 0.23316D+00 -0.12137D+00 0.61218D-01 - 0.16032D+02 -0.25914D-01 0.50000D+00 -0.35847D+00 0.19324D+00 - 0.49561D+01 0.10209D-01 0.80581D-01 0.21196D+00 -0.14708D+00 - 0.20633D+01 -0.47962D-02 -0.15999D-01 0.50000D+00 -0.49923D+00 - 0.41256D+00 0.14430D-02 0.38185D-02 0.42145D-01 0.50000D+00 + 0.12944D+06 0.15937D-02 -0.29265D-03 0.98607D-04 -0.47031D-04 + 0.19430D+05 0.12250D-01 -0.22471D-02 0.75808D-03 -0.36154D-03 + 0.44219D+04 0.61243D-01 -0.11612D-01 0.39258D-02 -0.18735D-02 + 0.12497D+04 0.21958D+00 -0.44160D-01 0.15087D-01 -0.72067D-02 + 0.40439D+03 0.50000D+00 -0.12631D+00 0.44261D-01 -0.21234D-01 + 0.14145D+03 0.49666D+00 -0.18182D+00 0.68508D-01 -0.33168D-01 + 0.37223D+02 0.77924D-01 0.23316D+00 -0.12137D+00 0.61218D-01 + 0.16032D+02 -0.25914D-01 0.50000D+00 -0.35847D+00 0.19324D+00 + 0.49561D+01 0.10209D-01 0.80581D-01 0.21196D+00 -0.14708D+00 + 0.20633D+01 -0.47962D-02 -0.15999D-01 0.50000D+00 -0.49923D+00 + 0.41256D+00 0.14430D-02 0.38185D-02 0.42145D-01 0.50000D+00 1 0 0 1 1 - 0.16026D+00 1.0000000 + 0.16026D+00 1.0000000 1 1 1 9 3 - 0.26320D+04 0.33222D-02 -0.10824D-02 0.29261D-03 - 0.62241D+03 0.27120D-01 -0.88346D-02 0.24255D-02 - 0.20029D+03 0.12441D+00 -0.42469D-01 0.11521D-01 - 0.74850D+02 0.34793D+00 -0.12447D+00 0.34732D-01 - 0.30351D+02 0.50000D+00 -0.19669D+00 0.53334D-01 - 0.12824D+02 0.25695D+00 0.29496D-01 -0.99363D-02 - 0.49760D+01 0.18645D-01 0.50000D+00 -0.18706D+00 - 0.18810D+01 -0.60320D-03 0.42091D+00 -0.11696D+00 - 0.44229D+00 0.62668D-04 0.34351D-01 0.50000D+00 + 0.26320D+04 0.33222D-02 -0.10824D-02 0.29261D-03 + 0.62241D+03 0.27120D-01 -0.88346D-02 0.24255D-02 + 0.20029D+03 0.12441D+00 -0.42469D-01 0.11521D-01 + 0.74850D+02 0.34793D+00 -0.12447D+00 0.34732D-01 + 0.30351D+02 0.50000D+00 -0.19669D+00 0.53334D-01 + 0.12824D+02 0.25695D+00 0.29496D-01 -0.99363D-02 + 0.49760D+01 0.18645D-01 0.50000D+00 -0.18706D+00 + 0.18810D+01 -0.60320D-03 0.42091D+00 -0.11696D+00 + 0.44229D+00 0.62668D-04 0.34351D-01 0.50000D+00 1 1 1 1 1 - 0.12697D+00 1.0000000 + 0.12697D+00 1.0000000 1 2 2 6 1 - 0.15025D+03 0.11783D-01 - 0.44052D+02 0.81943D-01 - 0.16015D+02 0.27300D+00 - 0.63117D+01 0.48846D+00 - 0.24356D+01 0.50000D+00 - 0.86076D+00 0.22497D+00 + 0.15025D+03 0.11783D-01 + 0.44052D+02 0.81943D-01 + 0.16015D+02 0.27300D+00 + 0.63117D+01 0.48846D+00 + 0.24356D+01 0.50000D+00 + 0.86076D+00 0.22497D+00 1 2 2 1 1 0.28700D+00 1.0000000 # BROMINE Br pc-1 6 1 0 0 11 4 - 0.13806D+06 0.15859D-02 -0.28953D-03 0.95979D-04 0.45910D-04 - 0.20725D+05 0.12191D-01 -0.22241D-02 0.73795D-03 0.35292D-03 - 0.47167D+04 0.60973D-01 -0.11489D-01 0.38222D-02 0.18295D-02 - 0.13330D+04 0.21887D+00 -0.43773D-01 0.14706D-01 0.70445D-02 - 0.43138D+03 0.50000D+00 -0.12533D+00 0.43237D-01 0.20810D-01 - 0.15096D+03 0.49993D+00 -0.18211D+00 0.67445D-01 0.32754D-01 - 0.40030D+02 0.80125D-01 0.22476D+00 -0.11464D+00 -0.58022D-01 - 0.17322D+02 -0.26764D-01 0.50000D+00 -0.35372D+00 -0.19217D+00 - 0.54781D+01 0.10730D-01 0.84451D-01 0.18760D+00 0.13284D+00 - 0.22959D+01 -0.50475D-02 -0.16063D-01 0.50000D+00 0.50000D+00 - 0.47763D+00 0.15430D-02 0.38715D-02 0.44180D-01 -0.47242D+00 + 0.13806D+06 0.15859D-02 -0.28953D-03 0.95979D-04 0.45910D-04 + 0.20725D+05 0.12191D-01 -0.22241D-02 0.73795D-03 0.35292D-03 + 0.47167D+04 0.60973D-01 -0.11489D-01 0.38222D-02 0.18295D-02 + 0.13330D+04 0.21887D+00 -0.43773D-01 0.14706D-01 0.70445D-02 + 0.43138D+03 0.50000D+00 -0.12533D+00 0.43237D-01 0.20810D-01 + 0.15096D+03 0.49993D+00 -0.18211D+00 0.67445D-01 0.32754D-01 + 0.40030D+02 0.80125D-01 0.22476D+00 -0.11464D+00 -0.58022D-01 + 0.17322D+02 -0.26764D-01 0.50000D+00 -0.35372D+00 -0.19217D+00 + 0.54781D+01 0.10730D-01 0.84451D-01 0.18760D+00 0.13284D+00 + 0.22959D+01 -0.50475D-02 -0.16063D-01 0.50000D+00 0.50000D+00 + 0.47763D+00 0.15430D-02 0.38715D-02 0.44180D-01 -0.47242D+00 1 0 0 1 1 - 0.18726D+00 1.0000000 + 0.18726D+00 1.0000000 1 1 1 9 3 - 0.28276D+04 0.32658D-02 -0.10782D-02 0.29854D-03 - 0.66875D+03 0.26697D-01 -0.88116D-02 0.24799D-02 - 0.21529D+03 0.12289D+00 -0.42509D-01 0.11815D-01 - 0.80514D+02 0.34552D+00 -0.12527D+00 0.35861D-01 - 0.32700D+02 0.50000D+00 -0.19955D+00 0.55466D-01 - 0.13855D+02 0.26020D+00 0.26353D-01 -0.93491D-02 - 0.54093D+01 0.19634D-01 0.50000D+00 -0.19501D+00 - 0.20806D+01 -0.67839D-03 0.42180D+00 -0.11858D+00 - 0.51201D+00 0.77758D-04 0.34863D-01 0.50000D+00 + 0.28276D+04 0.32658D-02 -0.10782D-02 0.29854D-03 + 0.66875D+03 0.26697D-01 -0.88116D-02 0.24799D-02 + 0.21529D+03 0.12289D+00 -0.42509D-01 0.11815D-01 + 0.80514D+02 0.34552D+00 -0.12527D+00 0.35861D-01 + 0.32700D+02 0.50000D+00 -0.19955D+00 0.55466D-01 + 0.13855D+02 0.26020D+00 0.26353D-01 -0.93491D-02 + 0.54093D+01 0.19634D-01 0.50000D+00 -0.19501D+00 + 0.20806D+01 -0.67839D-03 0.42180D+00 -0.11858D+00 + 0.51201D+00 0.77758D-04 0.34863D-01 0.50000D+00 1 1 1 1 1 - 0.14783D+00 1.0000000 + 0.14783D+00 1.0000000 1 2 2 6 1 - 0.16774D+03 0.11071D-01 - 0.49296D+02 0.78111D-01 - 0.18022D+02 0.26461D+00 - 0.71605D+01 0.48410D+00 - 0.28040D+01 0.50000D+00 - 0.10123D+01 0.21909D+00 + 0.16774D+03 0.11071D-01 + 0.49296D+02 0.78111D-01 + 0.18022D+02 0.26461D+00 + 0.71605D+01 0.48410D+00 + 0.28040D+01 0.50000D+00 + 0.10123D+01 0.21909D+00 1 2 2 1 1 0.33700D+00 1.0000000 # KRYPTON Kr pc-1 6 1 0 0 11 4 - 0.14705D+06 0.15678D-02 -0.28639D-03 0.93542D-04 0.44796D-04 - 0.22074D+05 0.12052D-01 -0.22010D-02 0.71931D-03 0.34438D-03 - 0.50236D+04 0.60304D-01 -0.11366D-01 0.37264D-02 0.17859D-02 - 0.14198D+04 0.21674D+00 -0.43385D-01 0.14354D-01 0.68836D-02 - 0.45947D+03 0.49673D+00 -0.12434D+00 0.42291D-01 0.20386D-01 - 0.16084D+03 0.50000D+00 -0.18239D+00 0.66493D-01 0.32337D-01 - 0.42985D+02 0.81869D-01 0.21623D+00 -0.10817D+00 -0.54844D-01 - 0.18685D+02 -0.27443D-01 0.50000D+00 -0.34947D+00 -0.19093D+00 - 0.60443D+01 0.11157D-01 0.88418D-01 0.16517D+00 0.11916D+00 - 0.25432D+01 -0.52310D-02 -0.15945D-01 0.50000D+00 0.50000D+00 - 0.54663D+00 0.16170D-02 0.38663D-02 0.45963D-01 -0.44781D+00 + 0.14705D+06 0.15678D-02 -0.28639D-03 0.93542D-04 0.44796D-04 + 0.22074D+05 0.12052D-01 -0.22010D-02 0.71931D-03 0.34438D-03 + 0.50236D+04 0.60304D-01 -0.11366D-01 0.37264D-02 0.17859D-02 + 0.14198D+04 0.21674D+00 -0.43385D-01 0.14354D-01 0.68836D-02 + 0.45947D+03 0.49673D+00 -0.12434D+00 0.42291D-01 0.20386D-01 + 0.16084D+03 0.50000D+00 -0.18239D+00 0.66493D-01 0.32337D-01 + 0.42985D+02 0.81869D-01 0.21623D+00 -0.10817D+00 -0.54844D-01 + 0.18685D+02 -0.27443D-01 0.50000D+00 -0.34947D+00 -0.19093D+00 + 0.60443D+01 0.11157D-01 0.88418D-01 0.16517D+00 0.11916D+00 + 0.25432D+01 -0.52310D-02 -0.15945D-01 0.50000D+00 0.50000D+00 + 0.54663D+00 0.16170D-02 0.38663D-02 0.45963D-01 -0.44781D+00 1 0 0 1 1 - 0.21533D+00 1.0000000 + 0.21533D+00 1.0000000 1 1 1 9 3 - 0.30216D+04 0.32285D-02 -0.10774D-02 0.30538D-03 - 0.71473D+03 0.26422D-01 -0.88155D-02 0.25401D-02 - 0.23016D+03 0.12193D+00 -0.42644D-01 0.12136D-01 - 0.86130D+02 0.34412D+00 -0.12618D+00 0.37005D-01 - 0.35027D+02 0.50000D+00 -0.20191D+00 0.57526D-01 - 0.14876D+02 0.26183D+00 0.24874D-01 -0.93722D-02 - 0.58455D+01 0.20175D-01 0.50000D+00 -0.20253D+00 - 0.22856D+01 -0.69400D-03 0.42008D+00 -0.11970D+00 - 0.58570D+00 0.77660D-04 0.35080D-01 0.50000D+00 + 0.30216D+04 0.32285D-02 -0.10774D-02 0.30538D-03 + 0.71473D+03 0.26422D-01 -0.88155D-02 0.25401D-02 + 0.23016D+03 0.12193D+00 -0.42644D-01 0.12136D-01 + 0.86130D+02 0.34412D+00 -0.12618D+00 0.37005D-01 + 0.35027D+02 0.50000D+00 -0.20191D+00 0.57526D-01 + 0.14876D+02 0.26183D+00 0.24874D-01 -0.93722D-02 + 0.58455D+01 0.20175D-01 0.50000D+00 -0.20253D+00 + 0.22856D+01 -0.69400D-03 0.42008D+00 -0.11970D+00 + 0.58570D+00 0.77660D-04 0.35080D-01 0.50000D+00 1 1 1 1 1 - 0.17095D+00 1.0000000 + 0.17095D+00 1.0000000 1 2 2 6 1 - 0.18659D+03 0.10387D-01 - 0.54949D+02 0.74298D-01 - 0.20191D+02 0.25587D+00 - 0.80806D+01 0.47844D+00 - 0.32052D+01 0.50000D+00 - 0.11778D+01 0.21564D+00 + 0.18659D+03 0.10387D-01 + 0.54949D+02 0.74298D-01 + 0.20191D+02 0.25587D+00 + 0.80806D+01 0.47844D+00 + 0.32052D+01 0.50000D+00 + 0.11778D+01 0.21564D+00 1 2 2 1 1 0.39300D+00 1.00000000 # SCANDIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f] Sc pc-1 7 1 0 0 11 4 - 0.46097D+05 0.16801D-02 -0.31045D-03 0.10427D-03 -0.45804D-04 - 0.69207D+04 0.12903D-01 -0.23762D-02 0.79883D-03 -0.35112D-03 - 0.15752D+04 0.64202D-01 -0.12270D-01 0.41331D-02 -0.18159D-02 - 0.44504D+03 0.22687D+00 -0.45802D-01 0.15565D-01 -0.68524D-02 - 0.14366D+03 0.50000D+00 -0.12824D+00 0.44537D-01 -0.19632D-01 - 0.49826D+02 0.46630D+00 -0.17009D+00 0.62956D-01 -0.28037D-01 - 0.12081D+02 0.60942D-01 0.28137D+00 -0.13838D+00 0.63819D-01 - 0.48928D+01 -0.20424D-01 0.50000D+00 -0.35501D+00 0.17247D+00 - 0.13008D+01 0.80989D-02 0.68068D-01 0.29703D+00 -0.18094D+00 - 0.54357D+00 -0.41264D-02 -0.17790D-01 0.50000D+00 -0.46274D+00 - 0.96961D-01 0.12409D-02 0.43168D-02 0.39536D-01 0.50000D+00 + 0.46097D+05 0.16801D-02 -0.31045D-03 0.10427D-03 -0.45804D-04 + 0.69207D+04 0.12903D-01 -0.23762D-02 0.79883D-03 -0.35112D-03 + 0.15752D+04 0.64202D-01 -0.12270D-01 0.41331D-02 -0.18159D-02 + 0.44504D+03 0.22687D+00 -0.45802D-01 0.15565D-01 -0.68524D-02 + 0.14366D+03 0.50000D+00 -0.12824D+00 0.44537D-01 -0.19632D-01 + 0.49826D+02 0.46630D+00 -0.17009D+00 0.62956D-01 -0.28037D-01 + 0.12081D+02 0.60942D-01 0.28137D+00 -0.13838D+00 0.63819D-01 + 0.48928D+01 -0.20424D-01 0.50000D+00 -0.35501D+00 0.17247D+00 + 0.13008D+01 0.80989D-02 0.68068D-01 0.29703D+00 -0.18094D+00 + 0.54357D+00 -0.41264D-02 -0.17790D-01 0.50000D+00 -0.46274D+00 + 0.96961D-01 0.12409D-02 0.43168D-02 0.39536D-01 0.50000D+00 1 0 0 1 1 - 0.38586D-01 1.0000000 + 0.38586D-01 1.0000000 1 1 1 8 2 - 0.74067D+03 0.49118D-02 -0.12764D-02 - 0.17447D+03 0.38632D-01 -0.10089D-01 - 0.55373D+02 0.16431D+00 -0.44688D-01 - 0.20234D+02 0.40636D+00 -0.11620D+00 - 0.78652D+01 0.50000D+00 -0.15096D+00 - 0.30838D+01 0.19046D+00 0.83789D-01 - 0.11488D+01 0.17802D-02 0.50000D+00 - 0.39011D+00 0.14402D-02 0.32895D+00 + 0.74067D+03 0.49118D-02 -0.12764D-02 + 0.17447D+03 0.38632D-01 -0.10089D-01 + 0.55373D+02 0.16431D+00 -0.44688D-01 + 0.20234D+02 0.40636D+00 -0.11620D+00 + 0.78652D+01 0.50000D+00 -0.15096D+00 + 0.30838D+01 0.19046D+00 0.83789D-01 + 0.11488D+01 0.17802D-02 0.50000D+00 + 0.39011D+00 0.14402D-02 0.32895D+00 1 1 1 1 1 - 0.78000D-01 1.0000000 + 0.78000D-01 1.0000000 1 2 2 5 1 - 0.28824D+02 0.15986D-01 - 0.80588D+01 0.92287D-01 - 0.26663D+01 0.27811D+00 - 0.94173D+00 0.45725D+00 - 0.31064D+00 0.50000D+00 + 0.28824D+02 0.15986D-01 + 0.80588D+01 0.92287D-01 + 0.26663D+01 0.27811D+00 + 0.94173D+00 0.45725D+00 + 0.31064D+00 0.50000D+00 1 2 2 1 1 - 0.93444D-01 1.0000000 + 0.93444D-01 1.0000000 1 3 3 1 1 0.931000D+00 1.0000000 # TITANIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f] Ti pc-1 7 - 1 0 0 11 4 - 0.50936D+05 0.16712D-02 -0.30937D-03 0.10566D-03 -0.43149D-04 - 0.76471D+04 0.12836D-01 -0.23686D-02 0.80991D-03 -0.33089D-03 - 0.17406D+04 0.63898D-01 -0.12233D-01 0.41902D-02 -0.17115D-02 - 0.49177D+03 0.22615D+00 -0.45751D-01 0.15819D-01 -0.64730D-02 - 0.15879D+03 0.50000D+00 -0.12839D+00 0.45371D-01 -0.18597D-01 - 0.55129D+02 0.46917D+00 -0.17166D+00 0.64789D-01 -0.26820D-01 - 0.13483D+02 0.62437D-01 0.27780D+00 -0.14031D+00 0.60178D-01 - 0.55039D+01 -0.20885D-01 0.50000D+00 -0.36133D+00 0.16367D+00 - 0.14846D+01 0.81630D-02 0.68150D-01 0.30232D+00 -0.17289D+00 - 0.61682D+00 -0.40607D-02 -0.17164D-01 0.50000D+00 -0.42914D+00 - 0.10679D+00 0.11820D-02 0.40304D-02 0.37362D-01 + 1 0 0 11 4 + 0.50936D+05 0.16712D-02 -0.30937D-03 0.10566D-03 -0.43149D-04 + 0.76471D+04 0.12836D-01 -0.23686D-02 0.80991D-03 -0.33089D-03 + 0.17406D+04 0.63898D-01 -0.12233D-01 0.41902D-02 -0.17115D-02 + 0.49177D+03 0.22615D+00 -0.45751D-01 0.15819D-01 -0.64730D-02 + 0.15879D+03 0.50000D+00 -0.12839D+00 0.45371D-01 -0.18597D-01 + 0.55129D+02 0.46917D+00 -0.17166D+00 0.64789D-01 -0.26820D-01 + 0.13483D+02 0.62437D-01 0.27780D+00 -0.14031D+00 0.60178D-01 + 0.55039D+01 -0.20885D-01 0.50000D+00 -0.36133D+00 0.16367D+00 + 0.14846D+01 0.81630D-02 0.68150D-01 0.30232D+00 -0.17289D+00 + 0.61682D+00 -0.40607D-02 -0.17164D-01 0.50000D+00 -0.42914D+00 + 0.10679D+00 0.11820D-02 0.40304D-02 0.37362D-01 1 0 0 1 1 - 0.41697D-01 1.0000000 + 0.41697D-01 1.0000000 1 1 1 8 2 - 0.82565D+03 0.48606D-02 -0.12854D-02 - 0.19457D+03 0.38324D-01 -0.10193D-01 - 0.61820D+02 0.16380D+00 -0.45384D-01 - 0.22628D+02 0.40710D+00 -0.11890D+00 - 0.88254D+01 0.50000D+00 -0.15349D+00 - 0.34692D+01 0.18735D+00 0.90834D-01 - 0.13084D+01 0.10665D-02 0.50000D+00 + 0.82565D+03 0.48606D-02 -0.12854D-02 + 0.19457D+03 0.38324D-01 -0.10193D-01 + 0.61820D+02 0.16380D+00 -0.45384D-01 + 0.22628D+02 0.40710D+00 -0.11890D+00 + 0.88254D+01 0.50000D+00 -0.15349D+00 + 0.34692D+01 0.18735D+00 0.90834D-01 + 0.13084D+01 0.10665D-02 0.50000D+00 0.44821D+00 0.15748D-02 0.32095D+00 1 1 1 1 1 0.90000D-01 1.0000000 1 2 2 5 1 - 0.36191D+02 0.15178D-01 - 0.10203D+02 0.91318D-01 - 0.34312D+01 0.28210D+00 - 0.12439D+01 0.47267D+00 - 0.42753D+00 0.50000D+00 + 0.36191D+02 0.15178D-01 + 0.10203D+02 0.91318D-01 + 0.34312D+01 0.28210D+00 + 0.12439D+01 0.47267D+00 + 0.42753D+00 0.50000D+00 1 2 2 1 1 0.13088D+00 1.0000000 1 3 3 1 1 @@ -6699,307 +6699,307 @@ Ti pc-1 V pc-1 7 1 0 0 11 4 - 0.56021D+05 0.16631D-02 -0.30835D-03 0.10658D-03 -0.43198D-04 - 0.84104D+04 0.12774D-01 -0.23614D-02 0.81729D-03 -0.33141D-03 - 0.19143D+04 0.63621D-01 -0.12198D-01 0.42283D-02 -0.17142D-02 - 0.54087D+03 0.22548D+00 -0.45700D-01 0.15999D-01 -0.64978D-02 - 0.17469D+03 0.50000D+00 -0.12853D+00 0.45988D-01 -0.18711D-01 - 0.60705D+02 0.47179D+00 -0.17308D+00 0.66269D-01 -0.27232D-01 - 0.14963D+02 0.63791D-01 0.27467D+00 -0.14162D+00 0.60326D-01 - 0.61493D+01 -0.21278D-01 0.50000D+00 -0.36567D+00 0.16444D+00 - 0.16787D+01 0.82046D-02 0.68191D-01 0.30531D+00 -0.17286D+00 - 0.69217D+00 -0.40035D-02 -0.16641D-01 0.50000D+00 -0.42545D+00 - 0.11834D+00 0.11382D-02 0.38216D-02 0.36270D-01 0.50000D+00 + 0.56021D+05 0.16631D-02 -0.30835D-03 0.10658D-03 -0.43198D-04 + 0.84104D+04 0.12774D-01 -0.23614D-02 0.81729D-03 -0.33141D-03 + 0.19143D+04 0.63621D-01 -0.12198D-01 0.42283D-02 -0.17142D-02 + 0.54087D+03 0.22548D+00 -0.45700D-01 0.15999D-01 -0.64978D-02 + 0.17469D+03 0.50000D+00 -0.12853D+00 0.45988D-01 -0.18711D-01 + 0.60705D+02 0.47179D+00 -0.17308D+00 0.66269D-01 -0.27232D-01 + 0.14963D+02 0.63791D-01 0.27467D+00 -0.14162D+00 0.60326D-01 + 0.61493D+01 -0.21278D-01 0.50000D+00 -0.36567D+00 0.16444D+00 + 0.16787D+01 0.82046D-02 0.68191D-01 0.30531D+00 -0.17286D+00 + 0.69217D+00 -0.40035D-02 -0.16641D-01 0.50000D+00 -0.42545D+00 + 0.11834D+00 0.11382D-02 0.38216D-02 0.36270D-01 0.50000D+00 1 0 0 1 1 - 0.45042D-01 1.0000000 + 0.45042D-01 1.0000000 1 1 1 8 2 - 0.91263D+03 0.48403D-02 -0.12972D-02 - 0.21515D+03 0.38235D-01 -0.10314D-01 - 0.68419D+02 0.16406D+00 -0.46113D-01 - 0.25078D+02 0.40897D+00 -0.12147D+00 - 0.98054D+01 0.50000D+00 -0.15528D+00 - 0.38576D+01 0.18332D+00 0.99152D-01 - 0.14678D+01 0.22075D-03 0.50000D+00 - 0.50494D+00 0.17067D-02 0.31456D+00 + 0.91263D+03 0.48403D-02 -0.12972D-02 + 0.21515D+03 0.38235D-01 -0.10314D-01 + 0.68419D+02 0.16406D+00 -0.46113D-01 + 0.25078D+02 0.40897D+00 -0.12147D+00 + 0.98054D+01 0.50000D+00 -0.15528D+00 + 0.38576D+01 0.18332D+00 0.99152D-01 + 0.14678D+01 0.22075D-03 0.50000D+00 + 0.50494D+00 0.17067D-02 0.31456D+00 1 1 1 1 1 - 0.10100D+00 1.0000000 + 0.10100D+00 1.0000000 1 2 2 5 1 - 0.42114D+02 0.15285D-01 - 0.11937D+02 0.93427D-01 - 0.40535D+01 0.28907D+00 - 0.14829D+01 0.48212D+00 - 0.51467D+00 0.50000D+00 + 0.42114D+02 0.15285D-01 + 0.11937D+02 0.93427D-01 + 0.40535D+01 0.28907D+00 + 0.14829D+01 0.48212D+00 + 0.51467D+00 0.50000D+00 1 2 2 1 1 - 0.15805D+00 1.0000000 + 0.15805D+00 1.0000000 1 3 3 1 1 1.127000D+00 1.0000000 # CHROMIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f] Cr pc-1 7 1 0 0 11 4 - 0.61342D+05 0.16558D-02 -0.30748D-03 0.10737D-03 -0.43371D-04 - 0.92093D+04 0.12719D-01 -0.23551D-02 0.82365D-03 -0.33286D-03 - 0.20961D+04 0.63371D-01 -0.12168D-01 0.42611D-02 -0.17216D-02 - 0.59227D+03 0.22488D+00 -0.45657D-01 0.16156D-01 -0.65394D-02 - 0.19134D+03 0.50000D+00 -0.12867D+00 0.46532D-01 -0.18869D-01 - 0.66546D+02 0.47416D+00 -0.17437D+00 0.67598D-01 -0.27688D-01 - 0.16518D+02 0.64994D-01 0.27205D+00 -0.14286D+00 0.60681D-01 - 0.68267D+01 -0.21602D-01 0.50000D+00 -0.36925D+00 0.16543D+00 - 0.18813D+01 0.82213D-02 0.68119D-01 0.30824D+00 -0.17326D+00 - 0.76988D+00 -0.39429D-02 -0.16178D-01 0.50000D+00 -0.42327D+00 - 0.13007D+00 0.10981D-02 0.36455D-02 0.35372D-01 0.50000D+00 + 0.61342D+05 0.16558D-02 -0.30748D-03 0.10737D-03 -0.43371D-04 + 0.92093D+04 0.12719D-01 -0.23551D-02 0.82365D-03 -0.33286D-03 + 0.20961D+04 0.63371D-01 -0.12168D-01 0.42611D-02 -0.17216D-02 + 0.59227D+03 0.22488D+00 -0.45657D-01 0.16156D-01 -0.65394D-02 + 0.19134D+03 0.50000D+00 -0.12867D+00 0.46532D-01 -0.18869D-01 + 0.66546D+02 0.47416D+00 -0.17437D+00 0.67598D-01 -0.27688D-01 + 0.16518D+02 0.64994D-01 0.27205D+00 -0.14286D+00 0.60681D-01 + 0.68267D+01 -0.21602D-01 0.50000D+00 -0.36925D+00 0.16543D+00 + 0.18813D+01 0.82213D-02 0.68119D-01 0.30824D+00 -0.17326D+00 + 0.76988D+00 -0.39429D-02 -0.16178D-01 0.50000D+00 -0.42327D+00 + 0.13007D+00 0.10981D-02 0.36455D-02 0.35372D-01 0.50000D+00 1 0 0 1 1 - 0.48340D-01 1.0000000 + 0.48340D-01 1.0000000 1 1 1 8 2 - 0.10037D+04 0.48250D-02 -0.13074D-02 - 0.23670D+03 0.38176D-01 -0.10420D-01 - 0.75332D+02 0.16437D+00 -0.46757D-01 - 0.27647D+02 0.41083D+00 -0.12375D+00 - 0.10833D+02 0.50000D+00 -0.15671D+00 - 0.42639D+01 0.17965D+00 0.10700D+00 - 0.16324D+01 -0.50012D-03 0.50000D+00 - 0.56312D+00 0.18135D-02 0.30920D+00 + 0.10037D+04 0.48250D-02 -0.13074D-02 + 0.23670D+03 0.38176D-01 -0.10420D-01 + 0.75332D+02 0.16437D+00 -0.46757D-01 + 0.27647D+02 0.41083D+00 -0.12375D+00 + 0.10833D+02 0.50000D+00 -0.15671D+00 + 0.42639D+01 0.17965D+00 0.10700D+00 + 0.16324D+01 -0.50012D-03 0.50000D+00 + 0.56312D+00 0.18135D-02 0.30920D+00 1 1 1 1 1 - 0.11300D+00 1.0000000 + 0.11300D+00 1.0000000 1 2 2 5 1 - 0.47803D+02 0.15631D-01 - 0.13607D+02 0.96382D-01 - 0.46543D+01 0.29741D+00 - 0.17104D+01 0.49093D+00 - 0.59548D+00 0.50000D+00 + 0.47803D+02 0.15631D-01 + 0.13607D+02 0.96382D-01 + 0.46543D+01 0.29741D+00 + 0.17104D+01 0.49093D+00 + 0.59548D+00 0.50000D+00 1 2 2 1 1 - 0.18222D+00 1.0000000 + 0.18222D+00 1.0000000 1 3 3 1 1 - 1.240000D+00 1.0000000 + 1.240000D+00 1.0000000 # MANGANESE (12s,9p,6d,1f) -> [5s,3p,2d,1f] Mn pc-1 7 1 0 0 11 4 - 0.66883D+05 0.16496D-02 -0.30694D-03 0.10832D-03 -0.42848D-04 - 0.10041D+05 0.12673D-01 -0.23515D-02 0.83125D-03 -0.32896D-03 - 0.22854D+04 0.63161D-01 -0.12151D-01 0.43002D-02 -0.17015D-02 - 0.64577D+03 0.22438D+00 -0.45653D-01 0.16334D-01 -0.64744D-02 - 0.20867D+03 0.50000D+00 -0.12891D+00 0.47126D-01 -0.18716D-01 - 0.72632D+02 0.47613D+00 -0.17555D+00 0.68935D-01 -0.27651D-01 - 0.18137D+02 0.65974D-01 0.27037D+00 -0.14464D+00 0.60165D-01 - 0.75308D+01 -0.21827D-01 0.50000D+00 -0.37274D+00 0.16353D+00 - 0.20877D+01 0.81889D-02 0.67731D-01 0.31332D+00 -0.17208D+00 - 0.84772D+00 -0.38622D-02 -0.15724D-01 0.50000D+00 -0.41451D+00 - 0.14062D+00 0.10537D-02 0.34788D-02 0.34371D-01 0.50000D+00 + 0.66883D+05 0.16496D-02 -0.30694D-03 0.10832D-03 -0.42848D-04 + 0.10041D+05 0.12673D-01 -0.23515D-02 0.83125D-03 -0.32896D-03 + 0.22854D+04 0.63161D-01 -0.12151D-01 0.43002D-02 -0.17015D-02 + 0.64577D+03 0.22438D+00 -0.45653D-01 0.16334D-01 -0.64744D-02 + 0.20867D+03 0.50000D+00 -0.12891D+00 0.47126D-01 -0.18716D-01 + 0.72632D+02 0.47613D+00 -0.17555D+00 0.68935D-01 -0.27651D-01 + 0.18137D+02 0.65974D-01 0.27037D+00 -0.14464D+00 0.60165D-01 + 0.75308D+01 -0.21827D-01 0.50000D+00 -0.37274D+00 0.16353D+00 + 0.20877D+01 0.81889D-02 0.67731D-01 0.31332D+00 -0.17208D+00 + 0.84772D+00 -0.38622D-02 -0.15724D-01 0.50000D+00 -0.41451D+00 + 0.14062D+00 0.10537D-02 0.34788D-02 0.34371D-01 0.50000D+00 1 0 0 1 1 - 0.51188D-01 1.0000000 + 0.51188D-01 1.0000000 1 1 1 8 2 - 0.10996D+04 0.48064D-02 -0.13142D-02 - 0.25940D+03 0.38093D-01 -0.10500D-01 - 0.82614D+02 0.16457D+00 -0.47279D-01 - 0.30354D+02 0.41239D+00 -0.12570D+00 - 0.11916D+02 0.50000D+00 -0.15785D+00 - 0.46921D+01 0.17653D+00 0.11397D+00 - 0.18031D+01 -0.10643D-02 0.50000D+00 - 0.62276D+00 0.18879D-02 0.30505D+00 + 0.10996D+04 0.48064D-02 -0.13142D-02 + 0.25940D+03 0.38093D-01 -0.10500D-01 + 0.82614D+02 0.16457D+00 -0.47279D-01 + 0.30354D+02 0.41239D+00 -0.12570D+00 + 0.11916D+02 0.50000D+00 -0.15785D+00 + 0.46921D+01 0.17653D+00 0.11397D+00 + 0.18031D+01 -0.10643D-02 0.50000D+00 + 0.62276D+00 0.18879D-02 0.30505D+00 1 1 1 1 1 - 0.12500D+00 1.0000000 + 0.12500D+00 1.0000000 1 2 2 5 1 - 0.54249D+02 0.15643D-01 - 0.15506D+02 0.97445D-01 - 0.53408D+01 0.30131D+00 - 0.19744D+01 0.49562D+00 - 0.69159D+00 0.50000D+00 + 0.54249D+02 0.15643D-01 + 0.15506D+02 0.97445D-01 + 0.53408D+01 0.30131D+00 + 0.19744D+01 0.49562D+00 + 0.69159D+00 0.50000D+00 1 2 2 1 1 - 0.21227D+00 1.0000000 + 0.21227D+00 1.0000000 1 3 3 1 1 1.364000D+00 1.0000000 # IRON (12s,9p,6d,1f) -> [5s,3p,2d,1f] Fe pc-1 7 1 0 0 11 4 - 0.72674D+05 0.16437D-02 -0.30640D-03 0.10907D-03 -0.41589D-04 - 0.10910D+05 0.12628D-01 -0.23476D-02 0.83726D-03 -0.31939D-03 - 0.24832D+04 0.62961D-01 -0.12134D-01 0.43315D-02 -0.16520D-02 - 0.70169D+03 0.22391D+00 -0.45643D-01 0.16480D-01 -0.62966D-02 - 0.22679D+03 0.50000D+00 -0.12912D+00 0.47631D-01 -0.18235D-01 - 0.78995D+02 0.47803D+00 -0.17667D+00 0.70110D-01 -0.27113D-01 - 0.19831D+02 0.66916D-01 0.26883D+00 -0.14609D+00 0.58629D-01 - 0.82696D+01 -0.22057D-01 0.50000D+00 -0.37577D+00 0.15885D+00 - 0.23063D+01 0.81784D-02 0.67463D-01 0.31704D+00 -0.16754D+00 - 0.93170D+00 -0.37941D-02 -0.15317D-01 0.50000D+00 -0.39911D+00 - 0.15024D+00 0.10133D-02 0.33196D-02 0.33172D-01 0.50000D+00 + 0.72674D+05 0.16437D-02 -0.30640D-03 0.10907D-03 -0.41589D-04 + 0.10910D+05 0.12628D-01 -0.23476D-02 0.83726D-03 -0.31939D-03 + 0.24832D+04 0.62961D-01 -0.12134D-01 0.43315D-02 -0.16520D-02 + 0.70169D+03 0.22391D+00 -0.45643D-01 0.16480D-01 -0.62966D-02 + 0.22679D+03 0.50000D+00 -0.12912D+00 0.47631D-01 -0.18235D-01 + 0.78995D+02 0.47803D+00 -0.17667D+00 0.70110D-01 -0.27113D-01 + 0.19831D+02 0.66916D-01 0.26883D+00 -0.14609D+00 0.58629D-01 + 0.82696D+01 -0.22057D-01 0.50000D+00 -0.37577D+00 0.15885D+00 + 0.23063D+01 0.81784D-02 0.67463D-01 0.31704D+00 -0.16754D+00 + 0.93170D+00 -0.37941D-02 -0.15317D-01 0.50000D+00 -0.39911D+00 + 0.15024D+00 0.10133D-02 0.33196D-02 0.33172D-01 0.50000D+00 1 0 0 1 1 - 0.54170D-01 1.0000000 + 0.54170D-01 1.0000000 1 1 1 8 2 - 0.12020D+04 0.47750D-02 -0.13166D-02 - 0.28364D+03 0.37903D-01 -0.10540D-01 - 0.90406D+02 0.16429D+00 -0.47628D-01 - 0.33260D+02 0.41298D+00 -0.12720D+00 - 0.13085D+02 0.50000D+00 -0.15904D+00 - 0.51607D+01 0.17479D+00 0.11869D+00 - 0.19893D+01 -0.13337D-02 0.50000D+00 - 0.68911D+00 0.19180D-02 0.30103D+00 + 0.12020D+04 0.47750D-02 -0.13166D-02 + 0.28364D+03 0.37903D-01 -0.10540D-01 + 0.90406D+02 0.16429D+00 -0.47628D-01 + 0.33260D+02 0.41298D+00 -0.12720D+00 + 0.13085D+02 0.50000D+00 -0.15904D+00 + 0.51607D+01 0.17479D+00 0.11869D+00 + 0.19893D+01 -0.13337D-02 0.50000D+00 + 0.68911D+00 0.19180D-02 0.30103D+00 1 1 1 1 1 - 0.13800D+00 1.0000000 + 0.13800D+00 1.0000000 1 2 2 5 1 - 0.59117D+02 0.16422D-01 - 0.16934D+02 0.10218D+00 - 0.58526D+01 0.31138D+00 - 0.21589D+01 0.50000D+00 - 0.75023D+00 0.49302D+00 + 0.59117D+02 0.16422D-01 + 0.16934D+02 0.10218D+00 + 0.58526D+01 0.31138D+00 + 0.21589D+01 0.50000D+00 + 0.75023D+00 0.49302D+00 1 2 2 1 1 - 0.22643D+00 1.0000000 + 0.22643D+00 1.0000000 1 3 3 1 1 1.500000D+00 1.0000000 # COBALT (12s,9p,6d,1f) -> [5s,3p,2d,1f] Co pc-1 7 1 0 0 11 4 - 0.78699D+05 0.16384D-02 -0.30577D-03 0.10972D-03 -0.40551D-04 - 0.11815D+05 0.12588D-01 -0.23431D-02 0.84247D-03 -0.31152D-03 - 0.26890D+04 0.62780D-01 -0.12113D-01 0.43583D-02 -0.16112D-02 - 0.75987D+03 0.22347D+00 -0.45614D-01 0.16607D-01 -0.61508D-02 - 0.24565D+03 0.50000D+00 -0.12925D+00 0.48073D-01 -0.17840D-01 - 0.85621D+02 0.47972D+00 -0.17761D+00 0.71172D-01 -0.26684D-01 - 0.21612D+02 0.67745D-01 0.26708D+00 -0.14723D+00 0.57311D-01 - 0.90441D+01 -0.22202D-01 0.50000D+00 -0.37836D+00 0.15489D+00 - 0.25329D+01 0.81277D-02 0.67171D-01 0.32049D+00 -0.16355D+00 - 0.10173D+01 -0.37108D-02 -0.14949D-01 0.50000D+00 -0.38609D+00 - 0.15937D+00 0.96929D-03 0.31734D-02 0.32125D-01 0.50000D+00 + 0.78699D+05 0.16384D-02 -0.30577D-03 0.10972D-03 -0.40551D-04 + 0.11815D+05 0.12588D-01 -0.23431D-02 0.84247D-03 -0.31152D-03 + 0.26890D+04 0.62780D-01 -0.12113D-01 0.43583D-02 -0.16112D-02 + 0.75987D+03 0.22347D+00 -0.45614D-01 0.16607D-01 -0.61508D-02 + 0.24565D+03 0.50000D+00 -0.12925D+00 0.48073D-01 -0.17840D-01 + 0.85621D+02 0.47972D+00 -0.17761D+00 0.71172D-01 -0.26684D-01 + 0.21612D+02 0.67745D-01 0.26708D+00 -0.14723D+00 0.57311D-01 + 0.90441D+01 -0.22202D-01 0.50000D+00 -0.37836D+00 0.15489D+00 + 0.25329D+01 0.81277D-02 0.67171D-01 0.32049D+00 -0.16355D+00 + 0.10173D+01 -0.37108D-02 -0.14949D-01 0.50000D+00 -0.38609D+00 + 0.15937D+00 0.96929D-03 0.31734D-02 0.32125D-01 0.50000D+00 1 0 0 1 1 - 0.56766D-01 1.0000000 + 0.56766D-01 1.0000000 1 1 1 8 2 - 0.13093D+04 0.47440D-02 -0.13174D-02 - 0.30905D+03 0.37714D-01 -0.10566D-01 - 0.98576D+02 0.16398D+00 -0.47907D-01 - 0.36310D+02 0.41343D+00 -0.12848D+00 - 0.14314D+02 0.50000D+00 -0.16009D+00 - 0.56545D+01 0.17339D+00 0.12274D+00 - 0.21834D+01 -0.15052D-02 0.50000D+00 - 0.75723D+00 0.19266D-02 0.29839D+00 + 0.13093D+04 0.47440D-02 -0.13174D-02 + 0.30905D+03 0.37714D-01 -0.10566D-01 + 0.98576D+02 0.16398D+00 -0.47907D-01 + 0.36310D+02 0.41343D+00 -0.12848D+00 + 0.14314D+02 0.50000D+00 -0.16009D+00 + 0.56545D+01 0.17339D+00 0.12274D+00 + 0.21834D+01 -0.15052D-02 0.50000D+00 + 0.75723D+00 0.19266D-02 0.29839D+00 1 1 1 1 1 - 0.15100D+00 1.0000000 + 0.15100D+00 1.0000000 1 2 2 5 1 - 0.65359D+02 0.16567D-01 - 0.18770D+02 0.10363D+00 - 0.65162D+01 0.31428D+00 - 0.24082D+01 0.50000D+00 - 0.83633D+00 0.48889D+00 + 0.65359D+02 0.16567D-01 + 0.18770D+02 0.10363D+00 + 0.65162D+01 0.31428D+00 + 0.24082D+01 0.50000D+00 + 0.83633D+00 0.48889D+00 1 2 2 1 1 - 0.25129D+00 1.0000000 + 0.25129D+00 1.0000000 1 3 3 1 1 1.650000D+00 1.0000000 # NICKEL (12s,9p,6d,1f) -> [5s,3p,2d,1f] Ni pc-1 7 1 0 0 11 4 - 0.84924D+05 0.16342D-02 -0.30583D-03 0.11055D-03 -0.39628D-04 - 0.12749D+05 0.12557D-01 -0.23437D-02 0.84906D-03 -0.30449D-03 - 0.29017D+04 0.62636D-01 -0.12118D-01 0.43924D-02 -0.15749D-02 - 0.82002D+03 0.22313D+00 -0.45670D-01 0.16758D-01 -0.60196D-02 - 0.26515D+03 0.50000D+00 -0.12963D+00 0.48580D-01 -0.17485D-01 - 0.92480D+02 0.48110D+00 -0.17864D+00 0.72246D-01 -0.26271D-01 - 0.23432D+02 0.68416D-01 0.26693D+00 -0.14921D+00 0.56353D-01 - 0.98372D+01 -0.22360D-01 0.50000D+00 -0.38082D+00 0.15112D+00 - 0.27655D+01 0.80967D-02 0.66637D-01 0.32539D+00 -0.16061D+00 - 0.11044D+01 -0.36445D-02 -0.14562D-01 0.50000D+00 -0.37418D+00 - 0.16880D+00 0.93297D-03 0.30326D-02 0.31142D-01 0.50000D+00 + 0.84924D+05 0.16342D-02 -0.30583D-03 0.11055D-03 -0.39628D-04 + 0.12749D+05 0.12557D-01 -0.23437D-02 0.84906D-03 -0.30449D-03 + 0.29017D+04 0.62636D-01 -0.12118D-01 0.43924D-02 -0.15749D-02 + 0.82002D+03 0.22313D+00 -0.45670D-01 0.16758D-01 -0.60196D-02 + 0.26515D+03 0.50000D+00 -0.12963D+00 0.48580D-01 -0.17485D-01 + 0.92480D+02 0.48110D+00 -0.17864D+00 0.72246D-01 -0.26271D-01 + 0.23432D+02 0.68416D-01 0.26693D+00 -0.14921D+00 0.56353D-01 + 0.98372D+01 -0.22360D-01 0.50000D+00 -0.38082D+00 0.15112D+00 + 0.27655D+01 0.80967D-02 0.66637D-01 0.32539D+00 -0.16061D+00 + 0.11044D+01 -0.36445D-02 -0.14562D-01 0.50000D+00 -0.37418D+00 + 0.16880D+00 0.93297D-03 0.30326D-02 0.31142D-01 0.50000D+00 1 0 0 1 1 - 0.59341D-01 1.0000000 + 0.59341D-01 1.0000000 1 1 1 8 2 - 0.14204D+04 0.47199D-02 -0.13190D-02 - 0.33535D+03 0.37579D-01 -0.10600D-01 - 0.10702D+03 0.16387D+00 -0.48207D-01 - 0.39460D+02 0.41416D+00 -0.12977D+00 - 0.15581D+02 0.50000D+00 -0.16094D+00 - 0.61606D+01 0.17172D+00 0.12707D+00 - 0.23825D+01 -0.17461D-02 0.50000D+00 - 0.82706D+00 0.19509D-02 0.29581D+00 + 0.14204D+04 0.47199D-02 -0.13190D-02 + 0.33535D+03 0.37579D-01 -0.10600D-01 + 0.10702D+03 0.16387D+00 -0.48207D-01 + 0.39460D+02 0.41416D+00 -0.12977D+00 + 0.15581D+02 0.50000D+00 -0.16094D+00 + 0.61606D+01 0.17172D+00 0.12707D+00 + 0.23825D+01 -0.17461D-02 0.50000D+00 + 0.82706D+00 0.19509D-02 0.29581D+00 1 1 1 1 1 - 0.16500D+00 1.0000000 + 0.16500D+00 1.0000000 1 2 2 5 1 - 0.71754D+02 0.16731D-01 - 0.20656D+02 0.10506D+00 - 0.71983D+01 0.31711D+00 - 0.26637D+01 0.50000D+00 - 0.92414D+00 0.48492D+00 + 0.71754D+02 0.16731D-01 + 0.20656D+02 0.10506D+00 + 0.71983D+01 0.31711D+00 + 0.26637D+01 0.50000D+00 + 0.92414D+00 0.48492D+00 1 2 2 1 1 - 0.27627D+00 1.0000000 + 0.27627D+00 1.0000000 1 3 3 1 1 1.815000D+00 1.0000000 # COPPER (12s,9p,6d,1f) -> [5s,3p,2d,1f] Cu pc-1 7 1 0 0 11 4 - 0.91409D+05 0.16300D-02 -0.30554D-03 0.11114D-03 -0.39027D-04 - 0.13723D+05 0.12525D-01 -0.23416D-02 0.85377D-03 -0.29994D-03 - 0.31233D+04 0.62490D-01 -0.12110D-01 0.44167D-02 -0.15514D-02 - 0.88266D+03 0.22278D+00 -0.45677D-01 0.16872D-01 -0.59371D-02 - 0.28546D+03 0.50000D+00 -0.12984D+00 0.48976D-01 -0.17269D-01 - 0.99624D+02 0.48248D+00 -0.17951D+00 0.73167D-01 -0.26065D-01 - 0.25346D+02 0.69085D-01 0.26606D+00 -0.15052D+00 0.55702D-01 - 0.10671D+02 -0.22486D-01 0.50000D+00 -0.38278D+00 0.14871D+00 - 0.30093D+01 0.80622D-02 0.66289D-01 0.32868D+00 -0.15845D+00 - 0.11957D+01 -0.35853D-02 -0.14265D-01 0.50000D+00 -0.36637D+00 - 0.17913D+00 0.90153D-03 0.29219D-02 0.30391D-01 0.50000D+00 + 0.91409D+05 0.16300D-02 -0.30554D-03 0.11114D-03 -0.39027D-04 + 0.13723D+05 0.12525D-01 -0.23416D-02 0.85377D-03 -0.29994D-03 + 0.31233D+04 0.62490D-01 -0.12110D-01 0.44167D-02 -0.15514D-02 + 0.88266D+03 0.22278D+00 -0.45677D-01 0.16872D-01 -0.59371D-02 + 0.28546D+03 0.50000D+00 -0.12984D+00 0.48976D-01 -0.17269D-01 + 0.99624D+02 0.48248D+00 -0.17951D+00 0.73167D-01 -0.26065D-01 + 0.25346D+02 0.69085D-01 0.26606D+00 -0.15052D+00 0.55702D-01 + 0.10671D+02 -0.22486D-01 0.50000D+00 -0.38278D+00 0.14871D+00 + 0.30093D+01 0.80622D-02 0.66289D-01 0.32868D+00 -0.15845D+00 + 0.11957D+01 -0.35853D-02 -0.14265D-01 0.50000D+00 -0.36637D+00 + 0.17913D+00 0.90153D-03 0.29219D-02 0.30391D-01 0.50000D+00 1 0 0 1 1 - 0.62125D-01 1.0000000 + 0.62125D-01 1.0000000 1 1 1 8 2 - 0.15362D+04 0.46971D-02 -0.13200D-02 - 0.36275D+03 0.37447D-01 -0.10626D-01 - 0.11583D+03 0.16374D+00 -0.48461D-01 - 0.42750D+02 0.41477D+00 -0.13090D+00 - 0.16905D+02 0.50000D+00 -0.16170D+00 - 0.66911D+01 0.17032D+00 0.13087D+00 - 0.25902D+01 -0.19212D-02 0.50000D+00 - 0.89956D+00 0.19650D-02 0.29368D+00 + 0.15362D+04 0.46971D-02 -0.13200D-02 + 0.36275D+03 0.37447D-01 -0.10626D-01 + 0.11583D+03 0.16374D+00 -0.48461D-01 + 0.42750D+02 0.41477D+00 -0.13090D+00 + 0.16905D+02 0.50000D+00 -0.16170D+00 + 0.66911D+01 0.17032D+00 0.13087D+00 + 0.25902D+01 -0.19212D-02 0.50000D+00 + 0.89956D+00 0.19650D-02 0.29368D+00 1 1 1 1 1 - 0.18000D+00 1.0000000 + 0.18000D+00 1.0000000 1 2 2 5 1 - 0.78275D+02 0.16924D-01 - 0.22581D+02 0.10654D+00 - 0.78947D+01 0.31999D+00 - 0.29232D+01 0.50000D+00 - 0.10128D+01 0.48091D+00 + 0.78275D+02 0.16924D-01 + 0.22581D+02 0.10654D+00 + 0.78947D+01 0.31999D+00 + 0.29232D+01 0.50000D+00 + 0.10128D+01 0.48091D+00 1 2 2 1 1 - 0.30110D+00 1.0000000 + 0.30110D+00 1.0000000 1 3 3 1 1 1.997000D+00 1.0000000 # ZINC (12s,9p,6d,1f) -> [5s,3p,2d,1f] Zn pc-1 7 1 0 0 11 4 - 0.98135D+05 0.16259D-02 -0.30532D-03 0.11176D-03 -0.38485D-04 - 0.14732D+05 0.12494D-01 -0.23401D-02 0.85878D-03 -0.29585D-03 - 0.33530D+04 0.62354D-01 -0.12105D-01 0.44428D-02 -0.15302D-02 - 0.94758D+03 0.22246D+00 -0.45695D-01 0.16992D-01 -0.58632D-02 - 0.30650D+03 0.50000D+00 -0.13008D+00 0.49386D-01 -0.17076D-01 - 0.10703D+03 0.48373D+00 -0.18033D+00 0.74083D-01 -0.25880D-01 - 0.27325D+02 0.69671D-01 0.26558D+00 -0.15204D+00 0.55185D-01 - 0.11533D+02 -0.22586D-01 0.50000D+00 -0.38467D+00 0.14643D+00 - 0.32584D+01 0.80172D-02 0.65841D-01 0.33273D+00 -0.15675D+00 - 0.12881D+01 -0.35255D-02 -0.13986D-01 0.50000D+00 -0.35909D+00 - 0.18909D+00 0.87137D-03 0.28200D-02 0.29673D-01 0.50000D+00 + 0.98135D+05 0.16259D-02 -0.30532D-03 0.11176D-03 -0.38485D-04 + 0.14732D+05 0.12494D-01 -0.23401D-02 0.85878D-03 -0.29585D-03 + 0.33530D+04 0.62354D-01 -0.12105D-01 0.44428D-02 -0.15302D-02 + 0.94758D+03 0.22246D+00 -0.45695D-01 0.16992D-01 -0.58632D-02 + 0.30650D+03 0.50000D+00 -0.13008D+00 0.49386D-01 -0.17076D-01 + 0.10703D+03 0.48373D+00 -0.18033D+00 0.74083D-01 -0.25880D-01 + 0.27325D+02 0.69671D-01 0.26558D+00 -0.15204D+00 0.55185D-01 + 0.11533D+02 -0.22586D-01 0.50000D+00 -0.38467D+00 0.14643D+00 + 0.32584D+01 0.80172D-02 0.65841D-01 0.33273D+00 -0.15675D+00 + 0.12881D+01 -0.35255D-02 -0.13986D-01 0.50000D+00 -0.35909D+00 + 0.18909D+00 0.87137D-03 0.28200D-02 0.29673D-01 0.50000D+00 1 0 0 1 1 - 0.64711D-01 1.0000000 + 0.64711D-01 1.0000000 1 1 1 8 2 - 0.16561D+04 0.46784D-02 -0.13210D-02 - 0.39114D+03 0.37340D-01 -0.10651D-01 - 0.12496D+03 0.16366D+00 -0.48692D-01 - 0.46161D+02 0.41541D+00 -0.13192D+00 - 0.18279D+02 0.50000D+00 -0.16230D+00 - 0.72405D+01 0.16895D+00 0.13446D+00 - 0.28042D+01 -0.20832D-02 0.50000D+00 - 0.97365D+00 0.19749D-02 0.29197D+00 + 0.16561D+04 0.46784D-02 -0.13210D-02 + 0.39114D+03 0.37340D-01 -0.10651D-01 + 0.12496D+03 0.16366D+00 -0.48692D-01 + 0.46161D+02 0.41541D+00 -0.13192D+00 + 0.18279D+02 0.50000D+00 -0.16230D+00 + 0.72405D+01 0.16895D+00 0.13446D+00 + 0.28042D+01 -0.20832D-02 0.50000D+00 + 0.97365D+00 0.19749D-02 0.29197D+00 1 1 1 1 1 - 0.19500D+00 1.0000000 + 0.19500D+00 1.0000000 1 2 2 5 1 - 0.85370D+02 0.16998D-01 - 0.24679D+02 0.10737D+00 - 0.86558D+01 0.32179D+00 - 0.32094D+01 0.50000D+00 - 0.11121D+01 0.47833D+00 + 0.85370D+02 0.16998D-01 + 0.24679D+02 0.10737D+00 + 0.86558D+01 0.32179D+00 + 0.32094D+01 0.50000D+00 + 0.11121D+01 0.47833D+00 1 2 2 1 1 - 0.32984D+00 1.0000000 + 0.32984D+00 1.0000000 1 3 3 1 1 - 2.196000D+00 1.0000000 -# + 2.196000D+00 1.0000000 +# # pc-2 EMSL Basis Set Exchange Library 1/23/17 10:00 AM # Elements References # -------- ---------- @@ -7578,930 +7578,930 @@ Ar pc-2 K pc-2 9 1 0 0 14 4 - 0.49031D+06 0.76873D-04 -0.14557D-04 0.45420D-05 0.21833D-05 - 0.73452D+05 0.59725D-03 -0.11322D-03 0.35396D-04 0.17029D-04 - 0.16715D+05 0.31309D-02 -0.59406D-03 0.18523D-03 0.89005D-04 - 0.47333D+04 0.13065D-01 -0.24963D-02 0.78178D-03 0.37632D-03 - 0.15432D+04 0.45878D-01 -0.89015D-02 0.27789D-02 0.13349D-02 - 0.55614D+03 0.13523D+00 -0.27450D-01 0.86600D-02 0.41736D-02 - 0.21583D+03 0.31543D+00 -0.70947D-01 0.22444D-01 0.10789D-01 - 0.88671D+02 0.50000D+00 -0.14113D+00 0.46255D-01 0.22405D-01 - 0.37545D+02 0.39731D+00 -0.16641D+00 0.56351D-01 0.27190D-01 - 0.14821D+02 0.75162D-01 0.81108D-01 -0.29235D-01 -0.13836D-01 - 0.66038D+01 -0.77805D-02 0.50000D+00 -0.26267D+00 -0.13431D+00 - 0.28439D+01 0.26869D-02 0.38155D+00 -0.26850D+00 -0.14280D+00 - 0.83912D+00 -0.82649D-03 0.27774D-01 0.50000D+00 0.32871D+00 - 0.31699D+00 0.33236D-03 -0.52890D-02 0.45268D+00 0.50000D+00 + 0.49031D+06 0.76873D-04 -0.14557D-04 0.45420D-05 0.21833D-05 + 0.73452D+05 0.59725D-03 -0.11322D-03 0.35396D-04 0.17029D-04 + 0.16715D+05 0.31309D-02 -0.59406D-03 0.18523D-03 0.89005D-04 + 0.47333D+04 0.13065D-01 -0.24963D-02 0.78178D-03 0.37632D-03 + 0.15432D+04 0.45878D-01 -0.89015D-02 0.27789D-02 0.13349D-02 + 0.55614D+03 0.13523D+00 -0.27450D-01 0.86600D-02 0.41736D-02 + 0.21583D+03 0.31543D+00 -0.70947D-01 0.22444D-01 0.10789D-01 + 0.88671D+02 0.50000D+00 -0.14113D+00 0.46255D-01 0.22405D-01 + 0.37545D+02 0.39731D+00 -0.16641D+00 0.56351D-01 0.27190D-01 + 0.14821D+02 0.75162D-01 0.81108D-01 -0.29235D-01 -0.13836D-01 + 0.66038D+01 -0.77805D-02 0.50000D+00 -0.26267D+00 -0.13431D+00 + 0.28439D+01 0.26869D-02 0.38155D+00 -0.26850D+00 -0.14280D+00 + 0.83912D+00 -0.82649D-03 0.27774D-01 0.50000D+00 0.32871D+00 + 0.31699D+00 0.33236D-03 -0.52890D-02 0.45268D+00 0.50000D+00 1 0 0 1 1 - 0.46463D-01 1.0000000 + 0.46463D-01 1.0000000 1 0 0 1 1 - 0.18969D-01 1.0000000 + 0.18969D-01 1.0000000 1 1 1 9 2 - 0.15652D+04 0.10191D-02 -0.25097D-03 - 0.37132D+03 0.85666D-02 -0.21181D-02 - 0.11948D+03 0.44395D-01 -0.11110D-01 - 0.44573D+02 0.15358D+00 -0.39456D-01 - 0.18273D+02 0.35430D+00 -0.95531D-01 - 0.78009D+01 0.50000D+00 -0.14269D+00 - 0.33555D+01 0.32838D+00 -0.46495D-01 - 0.13020D+01 0.49690D-01 0.32716D+00 - 0.51452D+00 -0.42662D-02 0.50000D+00 + 0.15652D+04 0.10191D-02 -0.25097D-03 + 0.37132D+03 0.85666D-02 -0.21181D-02 + 0.11948D+03 0.44395D-01 -0.11110D-01 + 0.44573D+02 0.15358D+00 -0.39456D-01 + 0.18273D+02 0.35430D+00 -0.95531D-01 + 0.78009D+01 0.50000D+00 -0.14269D+00 + 0.33555D+01 0.32838D+00 -0.46495D-01 + 0.13020D+01 0.49690D-01 0.32716D+00 + 0.51452D+00 -0.42662D-02 0.50000D+00 1 1 1 1 1 - 0.18643D+00 1.0000000 + 0.18643D+00 1.0000000 1 1 1 1 1 - 0.40400D-01 1.0000000 + 0.40400D-01 1.0000000 1 2 2 3 1 - 0.67900D+01 0.70953D-01 - 0.16960D+01 0.26515D+00 - 0.49800D+00 0.50000D+00 + 0.67900D+01 0.70953D-01 + 0.16960D+01 0.26515D+00 + 0.49800D+00 0.50000D+00 1 2 2 1 1 - 0.12600D+00 1.0000000 + 0.12600D+00 1.0000000 1 2 2 1 1 0.28200D-01 1.0000000 # CALCIUM Ca pc-2 9 1 0 0 14 4 - 0.56399D+06 0.74252D-04 -0.14232D-04 0.47129D-05 0.21583D-05 - 0.84494D+05 0.57688D-03 -0.11061D-03 0.36691D-04 0.16793D-04 - 0.19229D+05 0.30242D-02 -0.58089D-03 0.19227D-03 0.88077D-04 - 0.54456D+04 0.12626D-01 -0.24388D-02 0.81021D-03 0.37076D-03 - 0.17758D+04 0.44381D-01 -0.87143D-02 0.28885D-02 0.13239D-02 - 0.64024D+03 0.13131D+00 -0.26887D-01 0.89958D-02 0.41181D-02 - 0.24867D+03 0.30898D+00 -0.70061D-01 0.23542D-01 0.10815D-01 - 0.10230D+03 0.50000D+00 -0.14075D+00 0.48896D-01 0.22455D-01 - 0.43456D+02 0.41353D+00 -0.17370D+00 0.62623D-01 0.29113D-01 - 0.17670D+02 0.86789D-01 0.57714D-01 -0.21863D-01 -0.10548D-01 - 0.77954D+01 -0.65743D-02 0.50000D+00 -0.27512D+00 -0.13286D+00 - 0.33564D+01 0.25018D-02 0.40876D+00 -0.31005D+00 -0.16314D+00 - 0.10267D+01 -0.84272D-03 0.33666D-01 0.50000D+00 0.33699D+00 - 0.40855D+00 0.36306D-03 -0.65801D-02 0.49432D+00 0.50000D+00 + 0.56399D+06 0.74252D-04 -0.14232D-04 0.47129D-05 0.21583D-05 + 0.84494D+05 0.57688D-03 -0.11061D-03 0.36691D-04 0.16793D-04 + 0.19229D+05 0.30242D-02 -0.58089D-03 0.19227D-03 0.88077D-04 + 0.54456D+04 0.12626D-01 -0.24388D-02 0.81021D-03 0.37076D-03 + 0.17758D+04 0.44381D-01 -0.87143D-02 0.28885D-02 0.13239D-02 + 0.64024D+03 0.13131D+00 -0.26887D-01 0.89958D-02 0.41181D-02 + 0.24867D+03 0.30898D+00 -0.70061D-01 0.23542D-01 0.10815D-01 + 0.10230D+03 0.50000D+00 -0.14075D+00 0.48896D-01 0.22455D-01 + 0.43456D+02 0.41353D+00 -0.17370D+00 0.62623D-01 0.29113D-01 + 0.17670D+02 0.86789D-01 0.57714D-01 -0.21863D-01 -0.10548D-01 + 0.77954D+01 -0.65743D-02 0.50000D+00 -0.27512D+00 -0.13286D+00 + 0.33564D+01 0.25018D-02 0.40876D+00 -0.31005D+00 -0.16314D+00 + 0.10267D+01 -0.84272D-03 0.33666D-01 0.50000D+00 0.33699D+00 + 0.40855D+00 0.36306D-03 -0.65801D-02 0.49432D+00 0.50000D+00 1 0 0 1 1 - 0.73902D-01 1.0000000 + 0.73902D-01 1.0000000 1 0 0 1 1 - 0.29219D-01 1.0000000 + 0.29219D-01 1.0000000 1 1 1 9 2 - 0.18388D+04 0.94221D-03 -0.24151D-03 - 0.43611D+03 0.79623D-02 -0.20465D-02 - 0.14032D+03 0.41621D-01 -0.10843D-01 - 0.52500D+02 0.14566D+00 -0.38899D-01 - 0.21607D+02 0.34344D+00 -0.96539D-01 - 0.92810D+01 0.50000D+00 -0.14857D+00 - 0.40259D+01 0.34366D+00 -0.58795D-01 - 0.16008D+01 0.57350D-01 0.31848D+00 - 0.65429D+00 -0.45293D-02 0.50000D+00 + 0.18388D+04 0.94221D-03 -0.24151D-03 + 0.43611D+03 0.79623D-02 -0.20465D-02 + 0.14032D+03 0.41621D-01 -0.10843D-01 + 0.52500D+02 0.14566D+00 -0.38899D-01 + 0.21607D+02 0.34344D+00 -0.96539D-01 + 0.92810D+01 0.50000D+00 -0.14857D+00 + 0.40259D+01 0.34366D+00 -0.58795D-01 + 0.16008D+01 0.57350D-01 0.31848D+00 + 0.65429D+00 -0.45293D-02 0.50000D+00 1 1 1 1 1 - 0.24875D+00 1.0000000 + 0.24875D+00 1.0000000 1 1 1 1 1 - 0.54100D-01 1.0000000 + 0.54100D-01 1.0000000 1 2 2 3 1 - 0.11460D+02 0.55849D-01 - 0.29940D+01 0.24111D+00 - 0.92500D+00 0.50000D+00 + 0.11460D+02 0.55849D-01 + 0.29940D+01 0.24111D+00 + 0.92500D+00 0.50000D+00 1 2 2 1 1 - 0.26400D+00 1.0000000 + 0.26400D+00 1.0000000 1 2 2 1 1 0.67100D-01 1.0000000 # GALLIUM Ga pc-2 10 1 0 0 14 4 - 0.13009D+07 0.77086D-04 -0.15182D-04 0.52841D-05 0.26964D-05 - 0.19489D+06 0.59874D-03 -0.11815D-03 0.41256D-04 0.21024D-04 - 0.44358D+05 0.31385D-02 -0.61917D-03 0.21525D-03 0.10991D-03 - 0.12563D+05 0.13090D-01 -0.26058D-02 0.91224D-03 0.46462D-03 - 0.40972D+04 0.45969D-01 -0.92809D-02 0.32303D-02 0.16513D-02 - 0.14776D+04 0.13556D+00 -0.28794D-01 0.10182D-01 0.51861D-02 - 0.57424D+03 0.31708D+00 -0.74729D-01 0.26446D-01 0.13569D-01 - 0.23641D+03 0.50000D+00 -0.15108D+00 0.56203D-01 0.28727D-01 - 0.10064D+03 0.38886D+00 -0.17012D+00 0.65434D-01 0.34237D-01 - 0.38259D+02 0.69320D-01 0.13293D+00 -0.59109D-01 -0.32561D-01 - 0.18334D+02 -0.12647D-01 0.50000D+00 -0.33842D+00 -0.18378D+00 - 0.85694D+01 0.47529D-02 0.30177D+00 -0.21478D+00 -0.13190D+00 - 0.31148D+01 -0.15611D-02 0.20096D-01 0.50000D+00 0.38198D+00 - 0.12378D+01 0.56025D-03 -0.25330D-02 0.43692D+00 0.50000D+00 + 0.13009D+07 0.77086D-04 -0.15182D-04 0.52841D-05 0.26964D-05 + 0.19489D+06 0.59874D-03 -0.11815D-03 0.41256D-04 0.21024D-04 + 0.44358D+05 0.31385D-02 -0.61917D-03 0.21525D-03 0.10991D-03 + 0.12563D+05 0.13090D-01 -0.26058D-02 0.91224D-03 0.46462D-03 + 0.40972D+04 0.45969D-01 -0.92809D-02 0.32303D-02 0.16513D-02 + 0.14776D+04 0.13556D+00 -0.28794D-01 0.10182D-01 0.51861D-02 + 0.57424D+03 0.31708D+00 -0.74729D-01 0.26446D-01 0.13569D-01 + 0.23641D+03 0.50000D+00 -0.15108D+00 0.56203D-01 0.28727D-01 + 0.10064D+03 0.38886D+00 -0.17012D+00 0.65434D-01 0.34237D-01 + 0.38259D+02 0.69320D-01 0.13293D+00 -0.59109D-01 -0.32561D-01 + 0.18334D+02 -0.12647D-01 0.50000D+00 -0.33842D+00 -0.18378D+00 + 0.85694D+01 0.47529D-02 0.30177D+00 -0.21478D+00 -0.13190D+00 + 0.31148D+01 -0.15611D-02 0.20096D-01 0.50000D+00 0.38198D+00 + 0.12378D+01 0.56025D-03 -0.25330D-02 0.43692D+00 0.50000D+00 1 0 0 1 1 - 0.22891D+00 1.0000000 + 0.22891D+00 1.0000000 1 0 0 1 1 - 0.80194D-01 1.0000000 + 0.80194D-01 1.0000000 1 1 1 11 3 - 0.59711D+04 0.66161D-03 -0.19011D-03 0.81083D-04 - 0.14150D+04 0.57143D-02 -0.16489D-02 0.70714D-03 - 0.45673D+03 0.30892D-01 -0.90247D-02 0.38547D-02 - 0.17335D+03 0.11510D+00 -0.34535D-01 0.14872D-01 - 0.72547D+02 0.30173D+00 -0.95440D-01 0.41036D-01 - 0.32109D+02 0.50000D+00 -0.16902D+00 0.73943D-01 - 0.14561D+02 0.41342D+00 -0.11006D+00 0.45098D-01 - 0.64172D+01 0.10205D+00 0.24401D+00 -0.12305D+00 - 0.28040D+01 -0.20771D-02 0.50000D+00 -0.27822D+00 - 0.11542D+01 0.14797D-02 0.31152D+00 -0.14395D+00 - 0.35267D+00 -0.52159D-03 0.30405D-01 0.50000D+00 + 0.59711D+04 0.66161D-03 -0.19011D-03 0.81083D-04 + 0.14150D+04 0.57143D-02 -0.16489D-02 0.70714D-03 + 0.45673D+03 0.30892D-01 -0.90247D-02 0.38547D-02 + 0.17335D+03 0.11510D+00 -0.34535D-01 0.14872D-01 + 0.72547D+02 0.30173D+00 -0.95440D-01 0.41036D-01 + 0.32109D+02 0.50000D+00 -0.16902D+00 0.73943D-01 + 0.14561D+02 0.41342D+00 -0.11006D+00 0.45098D-01 + 0.64172D+01 0.10205D+00 0.24401D+00 -0.12305D+00 + 0.28040D+01 -0.20771D-02 0.50000D+00 -0.27822D+00 + 0.11542D+01 0.14797D-02 0.31152D+00 -0.14395D+00 + 0.35267D+00 -0.52159D-03 0.30405D-01 0.50000D+00 1 1 1 1 1 - 0.12140D+00 1.0000000 + 0.12140D+00 1.0000000 1 1 1 1 1 - 0.38957D-01 1.0000000 + 0.38957D-01 1.0000000 1 2 2 7 1 - 0.23904D+03 0.30107D-02 - 0.71251D+02 0.24297D-01 - 0.26772D+02 0.10669D+00 - 0.11019D+02 0.28480D+00 - 0.47732D+01 0.46323D+00 - 0.20188D+01 0.50000D+00 - 0.80666D+00 0.37219D+00 + 0.23904D+03 0.30107D-02 + 0.71251D+02 0.24297D-01 + 0.26772D+02 0.10669D+00 + 0.11019D+02 0.28480D+00 + 0.47732D+01 0.46323D+00 + 0.20188D+01 0.50000D+00 + 0.80666D+00 0.37219D+00 1 2 2 1 1 - 0.29053D+00 1.0000000 + 0.29053D+00 1.0000000 1 2 2 1 1 - 0.10800D+00 1.0000000 + 0.10800D+00 1.0000000 1 3 3 1 1 0.360000D+00 1.0000000 #GERMANIUM Ge pc-2 10 1 0 0 14 4 - 0.14140D+07 0.75568D-04 -0.14960D-04 0.53295D-05 0.25892D-05 - 0.21183D+06 0.58703D-03 -0.11640D-03 0.41602D-04 0.20181D-04 - 0.48210D+05 0.30776D-02 -0.61037D-03 0.21719D-03 0.10560D-03 - 0.13653D+05 0.12842D-01 -0.25680D-02 0.92017D-03 0.44610D-03 - 0.44522D+04 0.45136D-01 -0.91590D-02 0.32629D-02 0.15883D-02 - 0.16055D+04 0.13341D+00 -0.28431D-01 0.10289D-01 0.49882D-02 - 0.62400D+03 0.31358D+00 -0.74124D-01 0.26847D-01 0.13120D-01 - 0.25694D+03 0.50000D+00 -0.15066D+00 0.57340D-01 0.27894D-01 - 0.10946D+03 0.39710D+00 -0.17427D+00 0.68586D-01 0.34219D-01 - 0.42243D+02 0.74268D-01 0.11698D+00 -0.52429D-01 -0.27810D-01 - 0.20265D+02 -0.12355D-01 0.50000D+00 -0.34240D+00 -0.17698D+00 - 0.94545D+01 0.46541D-02 0.31982D+00 -0.23788D+00 -0.13997D+00 - 0.34275D+01 -0.15601D-02 0.22949D-01 0.50000D+00 0.37096D+00 - 0.13869D+01 0.58637D-03 -0.30704D-02 0.45876D+00 0.50000D+00 + 0.14140D+07 0.75568D-04 -0.14960D-04 0.53295D-05 0.25892D-05 + 0.21183D+06 0.58703D-03 -0.11640D-03 0.41602D-04 0.20181D-04 + 0.48210D+05 0.30776D-02 -0.61037D-03 0.21719D-03 0.10560D-03 + 0.13653D+05 0.12842D-01 -0.25680D-02 0.92017D-03 0.44610D-03 + 0.44522D+04 0.45136D-01 -0.91590D-02 0.32629D-02 0.15883D-02 + 0.16055D+04 0.13341D+00 -0.28431D-01 0.10289D-01 0.49882D-02 + 0.62400D+03 0.31358D+00 -0.74124D-01 0.26847D-01 0.13120D-01 + 0.25694D+03 0.50000D+00 -0.15066D+00 0.57340D-01 0.27894D-01 + 0.10946D+03 0.39710D+00 -0.17427D+00 0.68586D-01 0.34219D-01 + 0.42243D+02 0.74268D-01 0.11698D+00 -0.52429D-01 -0.27810D-01 + 0.20265D+02 -0.12355D-01 0.50000D+00 -0.34240D+00 -0.17698D+00 + 0.94545D+01 0.46541D-02 0.31982D+00 -0.23788D+00 -0.13997D+00 + 0.34275D+01 -0.15601D-02 0.22949D-01 0.50000D+00 0.37096D+00 + 0.13869D+01 0.58637D-03 -0.30704D-02 0.45876D+00 0.50000D+00 1 0 0 1 1 - 0.27977D+00 1.0000000 + 0.27977D+00 1.0000000 1 0 0 1 1 - 0.10058D+00 1.0000000 + 0.10058D+00 1.0000000 1 1 1 11 3 - 0.68160D+04 0.60587D-03 -0.17517D-03 0.99992D-04 - 0.16149D+04 0.52515D-02 -0.15216D-02 0.86854D-03 - 0.52153D+03 0.28523D-01 -0.83776D-02 0.47899D-02 - 0.19841D+03 0.10755D+00 -0.32336D-01 0.18528D-01 - 0.83176D+02 0.28906D+00 -0.91661D-01 0.52830D-01 - 0.36907D+02 0.50000D+00 -0.16903D+00 0.98110D-01 - 0.16821D+02 0.44437D+00 -0.13023D+00 0.74191D-01 - 0.75533D+01 0.12756D+00 0.20384D+00 -0.14301D+00 - 0.33645D+01 -0.55271D-04 0.50000D+00 -0.36471D+00 - 0.14232D+01 0.16073D-02 0.35330D+00 -0.25920D+00 - 0.50069D+00 -0.64088D-03 0.46906D-01 0.50000D+00 + 0.68160D+04 0.60587D-03 -0.17517D-03 0.99992D-04 + 0.16149D+04 0.52515D-02 -0.15216D-02 0.86854D-03 + 0.52153D+03 0.28523D-01 -0.83776D-02 0.47899D-02 + 0.19841D+03 0.10755D+00 -0.32336D-01 0.18528D-01 + 0.83176D+02 0.28906D+00 -0.91661D-01 0.52830D-01 + 0.36907D+02 0.50000D+00 -0.16903D+00 0.98110D-01 + 0.16821D+02 0.44437D+00 -0.13023D+00 0.74191D-01 + 0.75533D+01 0.12756D+00 0.20384D+00 -0.14301D+00 + 0.33645D+01 -0.55271D-04 0.50000D+00 -0.36471D+00 + 0.14232D+01 0.16073D-02 0.35330D+00 -0.25920D+00 + 0.50069D+00 -0.64088D-03 0.46906D-01 0.50000D+00 1 1 1 1 1 - 0.18003D+00 1.0000000 + 0.18003D+00 1.0000000 1 1 1 1 1 - 0.58705D-01 1.0000000 + 0.58705D-01 1.0000000 1 2 2 7 1 - 0.27975D+03 0.26010D-02 - 0.83409D+02 0.21490D-01 - 0.31377D+02 0.97315D-01 - 0.13019D+02 0.26600D+00 - 0.57150D+01 0.45028D+00 - 0.24665D+01 0.50000D+00 - 0.10159D+01 0.36739D+00 + 0.27975D+03 0.26010D-02 + 0.83409D+02 0.21490D-01 + 0.31377D+02 0.97315D-01 + 0.13019D+02 0.26600D+00 + 0.57150D+01 0.45028D+00 + 0.24665D+01 0.50000D+00 + 0.10159D+01 0.36739D+00 1 2 2 1 1 - 0.38206D+00 1.0000000 + 0.38206D+00 1.0000000 1 2 2 1 1 - 0.14100D+00 1.0000000 + 0.14100D+00 1.0000000 1 3 3 1 1 0.400000D+00 1.0000000 # ARSENIC As pc-2 10 1 0 0 14 4 - 0.15350D+07 0.74073D-04 -0.14734D-04 0.53618D-05 0.25012D-05 - 0.22989D+06 0.57566D-03 -0.11465D-03 0.41857D-04 0.19493D-04 - 0.52312D+05 0.30182D-02 -0.60153D-03 0.21864D-03 0.10208D-03 - 0.14816D+05 0.12596D-01 -0.25292D-02 0.92569D-03 0.43079D-03 - 0.48321D+04 0.44296D-01 -0.90305D-02 0.32862D-02 0.15362D-02 - 0.17428D+04 0.13122D+00 -0.28043D-01 0.10365D-01 0.48234D-02 - 0.67743D+03 0.30997D+00 -0.73450D-01 0.27170D-01 0.12755D-01 - 0.27900D+03 0.50000D+00 -0.15013D+00 0.58332D-01 0.27236D-01 - 0.11894D+03 0.40581D+00 -0.17840D+00 0.71688D-01 0.34394D-01 - 0.46620D+02 0.79723D-01 0.10091D+00 -0.45360D-01 -0.23446D-01 - 0.22338D+02 -0.11858D-01 0.50000D+00 -0.34571D+00 -0.17151D+00 - 0.10392D+02 0.45049D-02 0.33801D+00 -0.26130D+00 -0.14852D+00 - 0.37584D+01 -0.15422D-02 0.25913D-01 0.50000D+00 0.36369D+00 - 0.15469D+01 0.60285D-03 -0.36372D-02 0.47938D+00 0.50000D+00 + 0.15350D+07 0.74073D-04 -0.14734D-04 0.53618D-05 0.25012D-05 + 0.22989D+06 0.57566D-03 -0.11465D-03 0.41857D-04 0.19493D-04 + 0.52312D+05 0.30182D-02 -0.60153D-03 0.21864D-03 0.10208D-03 + 0.14816D+05 0.12596D-01 -0.25292D-02 0.92569D-03 0.43079D-03 + 0.48321D+04 0.44296D-01 -0.90305D-02 0.32862D-02 0.15362D-02 + 0.17428D+04 0.13122D+00 -0.28043D-01 0.10365D-01 0.48234D-02 + 0.67743D+03 0.30997D+00 -0.73450D-01 0.27170D-01 0.12755D-01 + 0.27900D+03 0.50000D+00 -0.15013D+00 0.58332D-01 0.27236D-01 + 0.11894D+03 0.40581D+00 -0.17840D+00 0.71688D-01 0.34394D-01 + 0.46620D+02 0.79723D-01 0.10091D+00 -0.45360D-01 -0.23446D-01 + 0.22338D+02 -0.11858D-01 0.50000D+00 -0.34571D+00 -0.17151D+00 + 0.10392D+02 0.45049D-02 0.33801D+00 -0.26130D+00 -0.14852D+00 + 0.37584D+01 -0.15422D-02 0.25913D-01 0.50000D+00 0.36369D+00 + 0.15469D+01 0.60285D-03 -0.36372D-02 0.47938D+00 0.50000D+00 1 0 0 1 1 - 0.33257D+00 1.0000000 + 0.33257D+00 1.0000000 1 0 0 1 1 - 0.12133D+00 1.0000000 + 0.12133D+00 1.0000000 1 1 1 11 3 - 0.73038D+04 0.60213D-03 -0.17406D-03 0.84758D-04 - 0.17307D+04 0.52182D-02 -0.15122D-02 0.73819D-03 - 0.55920D+03 0.28357D-01 -0.83285D-02 0.40624D-02 - 0.21278D+03 0.10718D+00 -0.32241D-01 0.15805D-01 - 0.89235D+02 0.28869D+00 -0.91592D-01 0.45042D-01 - 0.39641D+02 0.50000D+00 -0.16927D+00 0.84251D-01 - 0.18098D+02 0.44462D+00 -0.13020D+00 0.62729D-01 - 0.81465D+01 0.12773D+00 0.20434D+00 -0.12247D+00 - 0.36352D+01 0.79843D-05 0.50000D+00 -0.32094D+00 - 0.15493D+01 0.15802D-02 0.34378D+00 -0.20148D+00 - 0.53099D+00 -0.64409D-03 0.41402D-01 0.50000D+00 + 0.73038D+04 0.60213D-03 -0.17406D-03 0.84758D-04 + 0.17307D+04 0.52182D-02 -0.15122D-02 0.73819D-03 + 0.55920D+03 0.28357D-01 -0.83285D-02 0.40624D-02 + 0.21278D+03 0.10718D+00 -0.32241D-01 0.15805D-01 + 0.89235D+02 0.28869D+00 -0.91592D-01 0.45042D-01 + 0.39641D+02 0.50000D+00 -0.16927D+00 0.84251D-01 + 0.18098D+02 0.44462D+00 -0.13020D+00 0.62729D-01 + 0.81465D+01 0.12773D+00 0.20434D+00 -0.12247D+00 + 0.36352D+01 0.79843D-05 0.50000D+00 -0.32094D+00 + 0.15493D+01 0.15802D-02 0.34378D+00 -0.20148D+00 + 0.53099D+00 -0.64409D-03 0.41402D-01 0.50000D+00 1 1 1 1 1 - 0.20264D+00 1.0000000 + 0.20264D+00 1.0000000 1 1 1 1 1 - 0.69208D-01 1.0000000 + 0.69208D-01 1.0000000 1 2 2 7 1 - 0.31013D+03 0.24931D-02 - 0.92538D+02 0.20790D-01 - 0.34879D+02 0.95114D-01 - 0.14540D+02 0.26232D+00 - 0.64201D+01 0.44917D+00 - 0.27986D+01 0.50000D+00 - 0.11720D+01 0.35016D+00 + 0.31013D+03 0.24931D-02 + 0.92538D+02 0.20790D-01 + 0.34879D+02 0.95114D-01 + 0.14540D+02 0.26232D+00 + 0.64201D+01 0.44917D+00 + 0.27986D+01 0.50000D+00 + 0.11720D+01 0.35016D+00 1 2 2 1 1 - 0.45307D+00 1.0000000 + 0.45307D+00 1.0000000 1 2 2 1 1 - 0.16800D+00 1.0000000 + 0.16800D+00 1.0000000 1 3 3 1 1 0.440000D+00 1.0000000 # SELENIUM Se pc-2 10 1 0 0 14 4 - 0.16620D+07 0.72653D-04 -0.14516D-04 0.53745D-05 0.24210D-05 - 0.24899D+06 0.56443D-03 -0.11288D-03 0.41929D-04 0.18854D-04 - 0.56665D+05 0.29595D-02 -0.59248D-03 0.21912D-03 0.98785D-04 - 0.16047D+05 0.12357D-01 -0.24909D-02 0.92757D-03 0.41679D-03 - 0.52328D+04 0.43504D-01 -0.89069D-02 0.32979D-02 0.14888D-02 - 0.18868D+04 0.12921D+00 -0.27683D-01 0.10410D-01 0.46772D-02 - 0.73331D+03 0.30668D+00 -0.72830D-01 0.27408D-01 0.12427D-01 - 0.30202D+03 0.50000D+00 -0.14964D+00 0.59129D-01 0.26659D-01 - 0.12885D+03 0.41397D+00 -0.18215D+00 0.74437D-01 0.34513D-01 - 0.51213D+02 0.85106D-01 0.86822D-01 -0.38932D-01 -0.19702D-01 - 0.24469D+02 -0.11274D-01 0.50000D+00 -0.34847D+00 -0.16713D+00 - 0.11352D+02 0.43541D-02 0.35410D+00 -0.28190D+00 -0.15530D+00 - 0.40988D+01 -0.15252D-02 0.28713D-01 0.50000D+00 0.35795D+00 - 0.17148D+01 0.61870D-03 -0.42192D-02 0.49604D+00 0.50000D+00 + 0.16620D+07 0.72653D-04 -0.14516D-04 0.53745D-05 0.24210D-05 + 0.24899D+06 0.56443D-03 -0.11288D-03 0.41929D-04 0.18854D-04 + 0.56665D+05 0.29595D-02 -0.59248D-03 0.21912D-03 0.98785D-04 + 0.16047D+05 0.12357D-01 -0.24909D-02 0.92757D-03 0.41679D-03 + 0.52328D+04 0.43504D-01 -0.89069D-02 0.32979D-02 0.14888D-02 + 0.18868D+04 0.12921D+00 -0.27683D-01 0.10410D-01 0.46772D-02 + 0.73331D+03 0.30668D+00 -0.72830D-01 0.27408D-01 0.12427D-01 + 0.30202D+03 0.50000D+00 -0.14964D+00 0.59129D-01 0.26659D-01 + 0.12885D+03 0.41397D+00 -0.18215D+00 0.74437D-01 0.34513D-01 + 0.51213D+02 0.85106D-01 0.86822D-01 -0.38932D-01 -0.19702D-01 + 0.24469D+02 -0.11274D-01 0.50000D+00 -0.34847D+00 -0.16713D+00 + 0.11352D+02 0.43541D-02 0.35410D+00 -0.28190D+00 -0.15530D+00 + 0.40988D+01 -0.15252D-02 0.28713D-01 0.50000D+00 0.35795D+00 + 0.17148D+01 0.61870D-03 -0.42192D-02 0.49604D+00 0.50000D+00 1 0 0 1 1 - 0.39038D+00 1.0000000 + 0.39038D+00 1.0000000 1 0 0 1 1 - 0.14362D+00 1.0000000 + 0.14362D+00 1.0000000 1 1 1 11 3 - 0.78541D+04 0.59412D-03 -0.17210D-03 0.76435D-04 - 0.18610D+04 0.51541D-02 -0.14968D-02 0.66800D-03 - 0.60130D+03 0.28045D-01 -0.82540D-02 0.36724D-02 - 0.22889D+03 0.10628D+00 -0.32041D-01 0.14366D-01 - 0.96050D+02 0.28734D+00 -0.91378D-01 0.40994D-01 - 0.42724D+02 0.50000D+00 -0.16976D+00 0.77458D-01 - 0.19547D+02 0.44769D+00 -0.13221D+00 0.57687D-01 - 0.88345D+01 0.13059D+00 0.20117D+00 -0.11035D+00 - 0.39597D+01 0.31098D-03 0.50000D+00 -0.30138D+00 - 0.17059D+01 0.15814D-02 0.33962D+00 -0.17195D+00 - 0.58864D+00 -0.64798D-03 0.39091D-01 0.50000D+00 + 0.78541D+04 0.59412D-03 -0.17210D-03 0.76435D-04 + 0.18610D+04 0.51541D-02 -0.14968D-02 0.66800D-03 + 0.60130D+03 0.28045D-01 -0.82540D-02 0.36724D-02 + 0.22889D+03 0.10628D+00 -0.32041D-01 0.14366D-01 + 0.96050D+02 0.28734D+00 -0.91378D-01 0.40994D-01 + 0.42724D+02 0.50000D+00 -0.16976D+00 0.77458D-01 + 0.19547D+02 0.44769D+00 -0.13221D+00 0.57687D-01 + 0.88345D+01 0.13059D+00 0.20117D+00 -0.11035D+00 + 0.39597D+01 0.31098D-03 0.50000D+00 -0.30138D+00 + 0.17059D+01 0.15814D-02 0.33962D+00 -0.17195D+00 + 0.58864D+00 -0.64798D-03 0.39091D-01 0.50000D+00 1 1 1 1 1 - 0.22781D+00 1.0000000 + 0.22781D+00 1.0000000 1 1 1 1 1 - 0.78764D-01 1.0000000 + 0.78764D-01 1.0000000 1 2 2 7 1 - 0.35994D+03 0.21577D-02 - 0.10741D+03 0.18353D-01 - 0.40569D+02 0.86071D-01 - 0.17068D+02 0.24257D+00 - 0.76305D+01 0.43330D+00 - 0.33857D+01 0.50000D+00 - 0.14526D+01 0.35773D+00 + 0.35994D+03 0.21577D-02 + 0.10741D+03 0.18353D-01 + 0.40569D+02 0.86071D-01 + 0.17068D+02 0.24257D+00 + 0.76305D+01 0.43330D+00 + 0.33857D+01 0.50000D+00 + 0.14526D+01 0.35773D+00 1 2 2 1 1 - 0.57800D+00 1.0000000 + 0.57800D+00 1.0000000 1 2 2 1 1 - 0.21400D+00 1.0000000 + 0.21400D+00 1.0000000 1 3 3 1 1 0.480000D+00 1.0000000 # BROMINE Br pc-2 10 1 0 0 14 4 - 0.17930D+07 0.71496D-04 -0.14346D-04 0.52612D-05 0.23529D-05 - 0.26859D+06 0.55550D-03 -0.11153D-03 0.41036D-04 0.18319D-04 - 0.61122D+05 0.29131D-02 -0.58574D-03 0.21457D-03 0.96046D-04 - 0.17307D+05 0.12169D-01 -0.24621D-02 0.90811D-03 0.40509D-03 - 0.56432D+04 0.42868D-01 -0.88135D-02 0.32324D-02 0.14489D-02 - 0.20350D+04 0.12753D+00 -0.27396D-01 0.10203D-01 0.45510D-02 - 0.79115D+03 0.30383D+00 -0.72319D-01 0.26956D-01 0.12136D-01 - 0.32604D+03 0.50000D+00 -0.14921D+00 0.58367D-01 0.26128D-01 - 0.13928D+03 0.42180D+00 -0.18567D+00 0.75131D-01 0.34606D-01 - 0.56172D+02 0.90718D-01 0.73321D-01 -0.31841D-01 -0.16267D-01 - 0.26718D+02 -0.10459D-01 0.50000D+00 -0.34198D+00 -0.16305D+00 - 0.12360D+02 0.41467D-02 0.37002D+00 -0.29508D+00 -0.16187D+00 - 0.44611D+01 -0.14868D-02 0.31589D-01 0.48710D+00 0.35236D+00 - 0.18941D+01 0.62209D-03 -0.48009D-02 0.50000D+00 0.50000D+00 + 0.17930D+07 0.71496D-04 -0.14346D-04 0.52612D-05 0.23529D-05 + 0.26859D+06 0.55550D-03 -0.11153D-03 0.41036D-04 0.18319D-04 + 0.61122D+05 0.29131D-02 -0.58574D-03 0.21457D-03 0.96046D-04 + 0.17307D+05 0.12169D-01 -0.24621D-02 0.90811D-03 0.40509D-03 + 0.56432D+04 0.42868D-01 -0.88135D-02 0.32324D-02 0.14489D-02 + 0.20350D+04 0.12753D+00 -0.27396D-01 0.10203D-01 0.45510D-02 + 0.79115D+03 0.30383D+00 -0.72319D-01 0.26956D-01 0.12136D-01 + 0.32604D+03 0.50000D+00 -0.14921D+00 0.58367D-01 0.26128D-01 + 0.13928D+03 0.42180D+00 -0.18567D+00 0.75131D-01 0.34606D-01 + 0.56172D+02 0.90718D-01 0.73321D-01 -0.31841D-01 -0.16267D-01 + 0.26718D+02 -0.10459D-01 0.50000D+00 -0.34198D+00 -0.16305D+00 + 0.12360D+02 0.41467D-02 0.37002D+00 -0.29508D+00 -0.16187D+00 + 0.44611D+01 -0.14868D-02 0.31589D-01 0.48710D+00 0.35236D+00 + 0.18941D+01 0.62209D-03 -0.48009D-02 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.45120D+00 1.0000000 + 0.45120D+00 1.0000000 1 0 0 1 1 - 0.16695D+00 1.0000000 + 0.16695D+00 1.0000000 1 1 1 11 3 - 0.85222D+04 0.57817D-03 -0.16793D-03 0.75145D-04 - 0.20192D+04 0.50212D-02 -0.14617D-02 0.65736D-03 - 0.65266D+03 0.27358D-01 -0.80726D-02 0.36190D-02 - 0.24863D+03 0.10414D+00 -0.31459D-01 0.14217D-01 - 0.10441D+03 0.28379D+00 -0.90439D-01 0.40897D-01 - 0.46503D+02 0.50000D+00 -0.17011D+00 0.78302D-01 - 0.21327D+02 0.45662D+00 -0.13777D+00 0.60769D-01 - 0.96974D+01 0.13865D+00 0.19096D+00 -0.10689D+00 - 0.43752D+01 0.11620D-02 0.50000D+00 -0.30804D+00 - 0.19086D+01 0.15924D-02 0.34477D+00 -0.17612D+00 - 0.67854D+00 -0.66766D-03 0.40822D-01 0.50000D+00 + 0.85222D+04 0.57817D-03 -0.16793D-03 0.75145D-04 + 0.20192D+04 0.50212D-02 -0.14617D-02 0.65736D-03 + 0.65266D+03 0.27358D-01 -0.80726D-02 0.36190D-02 + 0.24863D+03 0.10414D+00 -0.31459D-01 0.14217D-01 + 0.10441D+03 0.28379D+00 -0.90439D-01 0.40897D-01 + 0.46503D+02 0.50000D+00 -0.17011D+00 0.78302D-01 + 0.21327D+02 0.45662D+00 -0.13777D+00 0.60769D-01 + 0.96974D+01 0.13865D+00 0.19096D+00 -0.10689D+00 + 0.43752D+01 0.11620D-02 0.50000D+00 -0.30804D+00 + 0.19086D+01 0.15924D-02 0.34477D+00 -0.17612D+00 + 0.67854D+00 -0.66766D-03 0.40822D-01 0.50000D+00 1 1 1 1 1 - 0.26568D+00 1.0000000 + 0.26568D+00 1.0000000 1 1 1 1 1 - 0.92596D-01 1.0000000 + 0.92596D-01 1.0000000 1 2 2 7 1 - 0.40032D+03 0.20244D-02 - 0.11953D+03 0.17386D-01 - 0.45236D+02 0.82477D-01 - 0.19132D+02 0.23514D+00 - 0.86060D+01 0.42786D+00 - 0.38554D+01 0.50000D+00 - 0.16775D+01 0.35240D+00 + 0.40032D+03 0.20244D-02 + 0.11953D+03 0.17386D-01 + 0.45236D+02 0.82477D-01 + 0.19132D+02 0.23514D+00 + 0.86060D+01 0.42786D+00 + 0.38554D+01 0.50000D+00 + 0.16775D+01 0.35240D+00 1 2 2 1 1 - 0.68030D+00 1.0000000 + 0.68030D+00 1.0000000 1 2 2 1 1 - 0.25200D+00 1.0000000 + 0.25200D+00 1.0000000 1 3 3 1 1 0.530000D+00 1.0000000 # KRYPTON Kr pc-2 10 1 0 0 14 4 - 0.19316D+07 0.70317D-04 -0.14170D-04 0.51214D-05 0.22913D-05 - 0.28938D+06 0.54633D-03 -0.11013D-03 0.39932D-04 0.17832D-04 - 0.65857D+05 0.28647D-02 -0.57853D-03 0.20886D-03 0.93527D-04 - 0.18650D+05 0.11968D-01 -0.24306D-02 0.88344D-03 0.39423D-03 - 0.60818D+04 0.42183D-01 -0.87089D-02 0.31478D-02 0.14115D-02 - 0.21932D+04 0.12575D+00 -0.27084D-01 0.99388D-02 0.44349D-02 - 0.85272D+03 0.30088D+00 -0.71773D-01 0.26362D-01 0.11875D-01 - 0.35146D+03 0.50000D+00 -0.14879D+00 0.57326D-01 0.25675D-01 - 0.15029D+03 0.42959D+00 -0.18905D+00 0.75360D-01 0.34738D-01 - 0.61400D+02 0.96487D-01 0.60984D-01 -0.25404D-01 -0.13247D-01 - 0.29044D+02 -0.95975D-02 0.50000D+00 -0.33433D+00 -0.15973D+00 - 0.13399D+02 0.39448D-02 0.38479D+00 -0.30505D+00 -0.16782D+00 - 0.48358D+01 -0.14481D-02 0.34364D-01 0.47351D+00 0.34840D+00 - 0.20813D+01 0.62296D-03 -0.53829D-02 0.50000D+00 0.50000D+00 + 0.19316D+07 0.70317D-04 -0.14170D-04 0.51214D-05 0.22913D-05 + 0.28938D+06 0.54633D-03 -0.11013D-03 0.39932D-04 0.17832D-04 + 0.65857D+05 0.28647D-02 -0.57853D-03 0.20886D-03 0.93527D-04 + 0.18650D+05 0.11968D-01 -0.24306D-02 0.88344D-03 0.39423D-03 + 0.60818D+04 0.42183D-01 -0.87089D-02 0.31478D-02 0.14115D-02 + 0.21932D+04 0.12575D+00 -0.27084D-01 0.99388D-02 0.44349D-02 + 0.85272D+03 0.30088D+00 -0.71773D-01 0.26362D-01 0.11875D-01 + 0.35146D+03 0.50000D+00 -0.14879D+00 0.57326D-01 0.25675D-01 + 0.15029D+03 0.42959D+00 -0.18905D+00 0.75360D-01 0.34738D-01 + 0.61400D+02 0.96487D-01 0.60984D-01 -0.25404D-01 -0.13247D-01 + 0.29044D+02 -0.95975D-02 0.50000D+00 -0.33433D+00 -0.15973D+00 + 0.13399D+02 0.39448D-02 0.38479D+00 -0.30505D+00 -0.16782D+00 + 0.48358D+01 -0.14481D-02 0.34364D-01 0.47351D+00 0.34840D+00 + 0.20813D+01 0.62296D-03 -0.53829D-02 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.51538D+00 1.0000000 + 0.51538D+00 1.0000000 1 0 0 1 1 - 0.19103D+00 1.0000000 + 0.19103D+00 1.0000000 1 1 1 11 3 - 0.92214D+04 0.56343D-03 -0.16402D-03 0.74245D-04 - 0.21847D+04 0.48987D-02 -0.14289D-02 0.64993D-03 - 0.70627D+03 0.26738D-01 -0.79066D-02 0.35859D-02 - 0.26918D+03 0.10223D+00 -0.30935D-01 0.14142D-01 - 0.11310D+03 0.28061D+00 -0.89584D-01 0.41002D-01 - 0.50433D+02 0.50000D+00 -0.17041D+00 0.79391D-01 - 0.23182D+02 0.46488D+00 -0.14282D+00 0.64004D-01 - 0.10601D+02 0.14642D+00 0.18152D+00 -0.10424D+00 - 0.48113D+01 0.20792D-02 0.50000D+00 -0.31511D+00 - 0.21221D+01 0.15873D-02 0.34916D+00 -0.18150D+00 - 0.77418D+00 -0.68042D-03 0.42406D-01 0.50000D+00 + 0.92214D+04 0.56343D-03 -0.16402D-03 0.74245D-04 + 0.21847D+04 0.48987D-02 -0.14289D-02 0.64993D-03 + 0.70627D+03 0.26738D-01 -0.79066D-02 0.35859D-02 + 0.26918D+03 0.10223D+00 -0.30935D-01 0.14142D-01 + 0.11310D+03 0.28061D+00 -0.89584D-01 0.41002D-01 + 0.50433D+02 0.50000D+00 -0.17041D+00 0.79391D-01 + 0.23182D+02 0.46488D+00 -0.14282D+00 0.64004D-01 + 0.10601D+02 0.14642D+00 0.18152D+00 -0.10424D+00 + 0.48113D+01 0.20792D-02 0.50000D+00 -0.31511D+00 + 0.21221D+01 0.15873D-02 0.34916D+00 -0.18150D+00 + 0.77418D+00 -0.68042D-03 0.42406D-01 0.50000D+00 1 1 1 1 1 - 0.30650D+00 1.0000000 + 0.30650D+00 1.0000000 1 1 1 1 1 - 0.10776D+00 1.0000000 + 0.10776D+00 1.0000000 1 2 2 7 1 - 0.45633D+03 0.17948D-02 - 0.13635D+03 0.15618D-01 - 0.51762D+02 0.75317D-01 - 0.22080D+02 0.21877D+00 - 0.10022D+02 0.41334D+00 - 0.45476D+01 0.50000D+00 - 0.20128D+01 0.36311D+00 + 0.45633D+03 0.17948D-02 + 0.13635D+03 0.15618D-01 + 0.51762D+02 0.75317D-01 + 0.22080D+02 0.21877D+00 + 0.10022D+02 0.41334D+00 + 0.45476D+01 0.50000D+00 + 0.20128D+01 0.36311D+00 1 2 2 1 1 - 0.83098D+00 1.0000000 + 0.83098D+00 1.0000000 1 2 2 1 1 - 0.30800D+00 1.0000000 + 0.30800D+00 1.0000000 1 3 3 1 1 0.590000D+00 1.0000000 # SCANDIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Sc pc-2 12 1 0 0 14 4 - 0.62773D+06 0.73549D-04 -0.14192D-04 0.47556D-05 0.21878D-05 - 0.94052D+05 0.57146D-03 -0.11031D-03 0.37034D-04 0.17027D-04 - 0.21398D+05 0.29975D-02 -0.57968D-03 0.19412D-03 0.89331D-04 - 0.60576D+04 0.12522D-01 -0.24349D-02 0.81882D-03 0.37641D-03 - 0.19747D+04 0.44053D-01 -0.87080D-02 0.29200D-02 0.13445D-02 - 0.71175D+03 0.13053D+00 -0.26902D-01 0.91142D-02 0.41913D-02 - 0.27642D+03 0.30786D+00 -0.70259D-01 0.23888D-01 0.11026D-01 - 0.11374D+03 0.50000D+00 -0.14164D+00 0.49889D-01 0.23019D-01 - 0.48371D+02 0.41619D+00 -0.17576D+00 0.64169D-01 0.29986D-01 - 0.19731D+02 0.88713D-01 0.55680D-01 -0.21167D-01 -0.10304D-01 - 0.87680D+01 -0.66932D-02 0.50000D+00 -0.28163D+00 -0.13687D+00 - 0.38055D+01 0.25878D-02 0.40915D+00 -0.31324D+00 -0.16592D+00 - 0.11908D+01 -0.87244D-03 0.34107D-01 0.50000D+00 0.33869D+00 - 0.47421D+00 0.36884D-03 -0.63681D-02 0.49431D+00 0.50000D+00 + 0.62773D+06 0.73549D-04 -0.14192D-04 0.47556D-05 0.21878D-05 + 0.94052D+05 0.57146D-03 -0.11031D-03 0.37034D-04 0.17027D-04 + 0.21398D+05 0.29975D-02 -0.57968D-03 0.19412D-03 0.89331D-04 + 0.60576D+04 0.12522D-01 -0.24349D-02 0.81882D-03 0.37641D-03 + 0.19747D+04 0.44053D-01 -0.87080D-02 0.29200D-02 0.13445D-02 + 0.71175D+03 0.13053D+00 -0.26902D-01 0.91142D-02 0.41913D-02 + 0.27642D+03 0.30786D+00 -0.70259D-01 0.23888D-01 0.11026D-01 + 0.11374D+03 0.50000D+00 -0.14164D+00 0.49889D-01 0.23019D-01 + 0.48371D+02 0.41619D+00 -0.17576D+00 0.64169D-01 0.29986D-01 + 0.19731D+02 0.88713D-01 0.55680D-01 -0.21167D-01 -0.10304D-01 + 0.87680D+01 -0.66932D-02 0.50000D+00 -0.28163D+00 -0.13687D+00 + 0.38055D+01 0.25878D-02 0.40915D+00 -0.31324D+00 -0.16592D+00 + 0.11908D+01 -0.87244D-03 0.34107D-01 0.50000D+00 0.33869D+00 + 0.47421D+00 0.36884D-03 -0.63681D-02 0.49431D+00 0.50000D+00 1 0 0 1 1 - 0.86682D-01 1.0000000 + 0.86682D-01 1.0000000 1 0 0 1 1 - 0.33288D-01 1.0000000 + 0.33288D-01 1.0000000 1 1 1 9 2 - 0.20849D+04 0.91431D-03 -0.24044D-03 - 0.49449D+03 0.77450D-02 -0.20440D-02 - 0.15917D+03 0.40639D-01 -0.10866D-01 - 0.59655D+02 0.14312D+00 -0.39278D-01 - 0.24604D+02 0.34062D+00 -0.98426D-01 - 0.10613D+02 0.50000D+00 -0.15310D+00 - 0.46331D+01 0.34582D+00 -0.60835D-01 - 0.18664D+01 0.58486D-01 0.32212D+00 - 0.76764D+00 -0.42797D-02 0.50000D+00 + 0.20849D+04 0.91431D-03 -0.24044D-03 + 0.49449D+03 0.77450D-02 -0.20440D-02 + 0.15917D+03 0.40639D-01 -0.10866D-01 + 0.59655D+02 0.14312D+00 -0.39278D-01 + 0.24604D+02 0.34062D+00 -0.98426D-01 + 0.10613D+02 0.50000D+00 -0.15310D+00 + 0.46331D+01 0.34582D+00 -0.60835D-01 + 0.18664D+01 0.58486D-01 0.32212D+00 + 0.76764D+00 -0.42797D-02 0.50000D+00 1 1 1 1 1 - 0.29332D+00 1.0000000 + 0.29332D+00 1.0000000 1 1 1 1 1 - 0.64000D-01 1.0000000 + 0.64000D-01 1.0000000 1 2 2 6 1 - 0.65391D+02 0.39910D-02 - 0.19287D+02 0.27645D-01 - 0.71372D+01 0.10438D+00 - 0.27868D+01 0.27396D+00 - 0.11371D+01 0.43829D+00 - 0.45070D+00 0.50000D+00 + 0.65391D+02 0.39910D-02 + 0.19287D+02 0.27645D-01 + 0.71372D+01 0.10438D+00 + 0.27868D+01 0.27396D+00 + 0.11371D+01 0.43829D+00 + 0.45070D+00 0.50000D+00 1 2 2 1 1 - 0.17109D+00 1.0000000 + 0.17109D+00 1.0000000 1 2 2 1 1 - 0.59811D-01 1.0000000 + 0.59811D-01 1.0000000 1 3 3 1 1 - 2.206000D+00 1.0000000 + 2.206000D+00 1.0000000 1 3 3 1 1 - 0.490000D+00 1.0000000 + 0.490000D+00 1.0000000 1 4 4 1 1 1.118000D+00 1.0000000 # TITANIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Ti pc-2 12 1 0 0 14 4 - 0.69008D+06 0.73457D-04 -0.14249D-04 0.48118D-05 0.22240D-05 - 0.10338D+06 0.57071D-03 -0.11075D-03 0.37482D-04 0.17314D-04 - 0.23528D+05 0.29919D-02 -0.58162D-03 0.19626D-03 0.90742D-04 - 0.66631D+04 0.12492D-01 -0.24421D-02 0.82804D-03 0.38241D-03 - 0.21729D+04 0.43933D-01 -0.87303D-02 0.29496D-02 0.13646D-02 - 0.78350D+03 0.13018D+00 -0.26979D-01 0.92194D-02 0.42594D-02 - 0.30439D+03 0.30737D+00 -0.70535D-01 0.24166D-01 0.11208D-01 - 0.12527D+03 0.50000D+00 -0.14259D+00 0.50730D-01 0.23520D-01 - 0.53296D+02 0.41692D+00 -0.17698D+00 0.65161D-01 0.30615D-01 - 0.21701D+02 0.88934D-01 0.57112D-01 -0.21784D-01 -0.10688D-01 - 0.97375D+01 -0.71250D-02 0.50000D+00 -0.28775D+00 -0.14079D+00 - 0.42620D+01 0.27485D-02 0.40533D+00 -0.31138D+00 -0.16607D+00 - 0.13594D+01 -0.92150D-03 0.33798D-01 0.50000D+00 0.34077D+00 - 0.54108D+00 0.38132D-03 -0.60455D-02 0.49112D+00 0.50000D+00 + 0.69008D+06 0.73457D-04 -0.14249D-04 0.48118D-05 0.22240D-05 + 0.10338D+06 0.57071D-03 -0.11075D-03 0.37482D-04 0.17314D-04 + 0.23528D+05 0.29919D-02 -0.58162D-03 0.19626D-03 0.90742D-04 + 0.66631D+04 0.12492D-01 -0.24421D-02 0.82804D-03 0.38241D-03 + 0.21729D+04 0.43933D-01 -0.87303D-02 0.29496D-02 0.13646D-02 + 0.78350D+03 0.13018D+00 -0.26979D-01 0.92194D-02 0.42594D-02 + 0.30439D+03 0.30737D+00 -0.70535D-01 0.24166D-01 0.11208D-01 + 0.12527D+03 0.50000D+00 -0.14259D+00 0.50730D-01 0.23520D-01 + 0.53296D+02 0.41692D+00 -0.17698D+00 0.65161D-01 0.30615D-01 + 0.21701D+02 0.88934D-01 0.57112D-01 -0.21784D-01 -0.10688D-01 + 0.97375D+01 -0.71250D-02 0.50000D+00 -0.28775D+00 -0.14079D+00 + 0.42620D+01 0.27485D-02 0.40533D+00 -0.31138D+00 -0.16607D+00 + 0.13594D+01 -0.92150D-03 0.33798D-01 0.50000D+00 0.34077D+00 + 0.54108D+00 0.38132D-03 -0.60455D-02 0.49112D+00 0.50000D+00 1 0 0 1 1 - 0.98522D-01 1.0000000 + 0.98522D-01 1.0000000 1 0 0 1 1 - 0.37168D-01 1.0000000 + 0.37168D-01 1.0000000 1 1 1 9 2 - 0.23380D+04 0.89587D-03 -0.24016D-03 - 0.55443D+03 0.76044D-02 -0.20475D-02 - 0.17854D+03 0.40013D-01 -0.10909D-01 - 0.67006D+02 0.14160D+00 -0.39683D-01 - 0.27688D+02 0.33920D+00 -0.10010D+00 - 0.11990D+02 0.50000D+00 -0.15668D+00 - 0.52640D+01 0.34642D+00 -0.61655D-01 - 0.21443D+01 0.58946D-01 0.32538D+00 - 0.88504D+00 -0.40109D-02 0.50000D+00 + 0.23380D+04 0.89587D-03 -0.24016D-03 + 0.55443D+03 0.76044D-02 -0.20475D-02 + 0.17854D+03 0.40013D-01 -0.10909D-01 + 0.67006D+02 0.14160D+00 -0.39683D-01 + 0.27688D+02 0.33920D+00 -0.10010D+00 + 0.11990D+02 0.50000D+00 -0.15668D+00 + 0.52640D+01 0.34642D+00 -0.61655D-01 + 0.21443D+01 0.58946D-01 0.32538D+00 + 0.88504D+00 -0.40109D-02 0.50000D+00 1 1 1 1 1 - 0.33961D+00 1.0000000 + 0.33961D+00 1.0000000 1 1 1 1 1 - 0.74000D-01 1.0000000 + 0.74000D-01 1.0000000 1 2 2 6 1 - 0.87008D+02 0.31785D-02 - 0.25764D+02 0.23345D-01 - 0.94975D+01 0.95972D-01 - 0.37279D+01 0.25973D+00 - 0.15560D+01 0.43407D+00 - 0.63471D+00 0.50000D+00 + 0.87008D+02 0.31785D-02 + 0.25764D+02 0.23345D-01 + 0.94975D+01 0.95972D-01 + 0.37279D+01 0.25973D+00 + 0.15560D+01 0.43407D+00 + 0.63471D+00 0.50000D+00 1 2 2 1 1 - 0.24526D+00 1.0000000 + 0.24526D+00 1.0000000 1 2 2 1 1 - 0.85776D-01 1.0000000 + 0.85776D-01 1.0000000 1 3 3 1 1 - 2.426000D+00 1.0000000 + 2.426000D+00 1.0000000 1 3 3 1 1 - 0.539000D+00 1.0000000 + 0.539000D+00 1.0000000 1 4 4 1 1 1.229000D+00 1.0000000 # VANADIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] V pc-2 12 1 0 0 14 4 - 0.75021D+06 0.73784D-04 -0.14374D-04 0.48708D-05 0.22842D-05 - 0.11240D+06 0.57320D-03 -0.11173D-03 0.37958D-04 0.17789D-04 - 0.25580D+05 0.30049D-02 -0.58661D-03 0.19861D-03 0.93170D-04 - 0.72444D+04 0.12545D-01 -0.24639D-02 0.83875D-03 0.39299D-03 - 0.23624D+04 0.44115D-01 -0.88044D-02 0.29843D-02 0.14009D-02 - 0.85183D+03 0.13067D+00 -0.27228D-01 0.93452D-02 0.43803D-02 - 0.33092D+03 0.30833D+00 -0.71151D-01 0.24461D-01 0.11513D-01 - 0.13618D+03 0.50000D+00 -0.14395D+00 0.51526D-01 0.24237D-01 - 0.57925D+02 0.41382D+00 -0.17683D+00 0.65394D-01 0.31197D-01 - 0.23384D+02 0.86348D-01 0.64411D-01 -0.24858D-01 -0.12396D-01 - 0.10643D+02 -0.80088D-02 0.50000D+00 -0.29395D+00 -0.14609D+00 - 0.47068D+01 0.30187D-02 0.39488D+00 -0.30235D+00 -0.16396D+00 - 0.15295D+01 -0.99833D-03 0.32392D-01 0.50000D+00 0.34497D+00 - 0.60625D+00 0.40235D-03 -0.55268D-02 0.48354D+00 0.50000D+00 + 0.75021D+06 0.73784D-04 -0.14374D-04 0.48708D-05 0.22842D-05 + 0.11240D+06 0.57320D-03 -0.11173D-03 0.37958D-04 0.17789D-04 + 0.25580D+05 0.30049D-02 -0.58661D-03 0.19861D-03 0.93170D-04 + 0.72444D+04 0.12545D-01 -0.24639D-02 0.83875D-03 0.39299D-03 + 0.23624D+04 0.44115D-01 -0.88044D-02 0.29843D-02 0.14009D-02 + 0.85183D+03 0.13067D+00 -0.27228D-01 0.93452D-02 0.43803D-02 + 0.33092D+03 0.30833D+00 -0.71151D-01 0.24461D-01 0.11513D-01 + 0.13618D+03 0.50000D+00 -0.14395D+00 0.51526D-01 0.24237D-01 + 0.57925D+02 0.41382D+00 -0.17683D+00 0.65394D-01 0.31197D-01 + 0.23384D+02 0.86348D-01 0.64411D-01 -0.24858D-01 -0.12396D-01 + 0.10643D+02 -0.80088D-02 0.50000D+00 -0.29395D+00 -0.14609D+00 + 0.47068D+01 0.30187D-02 0.39488D+00 -0.30235D+00 -0.16396D+00 + 0.15295D+01 -0.99833D-03 0.32392D-01 0.50000D+00 0.34497D+00 + 0.60625D+00 0.40235D-03 -0.55268D-02 0.48354D+00 0.50000D+00 1 0 0 1 1 - 0.10969D+00 1.0000000 + 0.10969D+00 1.0000000 1 0 0 1 1 - 0.40507D-01 1.0000000 + 0.40507D-01 1.0000000 1 1 1 9 2 - 0.25920D+04 0.88700D-03 -0.24180D-03 - 0.61466D+03 0.75383D-02 -0.20664D-02 - 0.19802D+03 0.39740D-01 -0.11022D-01 - 0.74393D+02 0.14116D+00 -0.40313D-01 - 0.30783D+02 0.33942D+00 -0.10206D+00 - 0.13372D+02 0.50000D+00 -0.16003D+00 - 0.59001D+01 0.34454D+00 -0.60485D-01 - 0.24235D+01 0.58175D-01 0.33089D+00 - 0.10010D+01 -0.37322D-02 0.50000D+00 + 0.25920D+04 0.88700D-03 -0.24180D-03 + 0.61466D+03 0.75383D-02 -0.20664D-02 + 0.19802D+03 0.39740D-01 -0.11022D-01 + 0.74393D+02 0.14116D+00 -0.40313D-01 + 0.30783D+02 0.33942D+00 -0.10206D+00 + 0.13372D+02 0.50000D+00 -0.16003D+00 + 0.59001D+01 0.34454D+00 -0.60485D-01 + 0.24235D+01 0.58175D-01 0.33089D+00 + 0.10010D+01 -0.37322D-02 0.50000D+00 1 1 1 1 1 - 0.38440D+00 1.0000000 + 0.38440D+00 1.0000000 1 1 1 1 1 - 0.84000D-01 1.0000000 + 0.84000D-01 1.0000000 1 2 2 6 1 - 0.10108D+03 0.31327D-02 - 0.29968D+02 0.23440D-01 - 0.11079D+02 0.97713D-01 - 0.43855D+01 0.26398D+00 - 0.18440D+01 0.43965D+00 - 0.75732D+00 0.50000D+00 + 0.10108D+03 0.31327D-02 + 0.29968D+02 0.23440D-01 + 0.11079D+02 0.97713D-01 + 0.43855D+01 0.26398D+00 + 0.18440D+01 0.43965D+00 + 0.75732D+00 0.50000D+00 1 2 2 1 1 - 0.29412D+00 1.0000000 + 0.29412D+00 1.0000000 1 2 2 1 1 - 0.10287D+00 1.0000000 + 0.10287D+00 1.0000000 1 3 3 1 1 - 2.669000D+00 1.0000000 + 2.669000D+00 1.0000000 1 3 3 1 1 - 0.593000D+00 1.0000000 + 0.593000D+00 1.0000000 1 4 4 1 1 1.352000D+00 1.0000000 # CHROMIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Cr pc-2 12 1 0 0 14 4 - 0.80766D+06 0.74527D-04 -0.14568D-04 0.49425D-05 0.23680D-05 - 0.12095D+06 0.57936D-03 -0.11336D-03 0.38566D-04 0.18464D-04 - 0.27517D+05 0.30382D-02 -0.59510D-03 0.20169D-03 0.96666D-04 - 0.77916D+04 0.12683D-01 -0.25012D-02 0.85280D-03 0.40818D-03 - 0.25405D+04 0.44592D-01 -0.89310D-02 0.30302D-02 0.14533D-02 - 0.91599D+03 0.13192D+00 -0.27635D-01 0.95042D-02 0.45508D-02 - 0.35583D+03 0.31053D+00 -0.72060D-01 0.24806D-01 0.11930D-01 - 0.14641D+03 0.50000D+00 -0.14565D+00 0.52337D-01 0.25151D-01 - 0.62248D+02 0.40766D+00 -0.17544D+00 0.65061D-01 0.31737D-01 - 0.24761D+02 0.81755D-01 0.77420D-01 -0.30556D-01 -0.15563D-01 - 0.11458D+02 -0.92412D-02 0.50000D+00 -0.30075D+00 -0.15289D+00 - 0.51304D+01 0.33944D-02 0.37831D+00 -0.28738D+00 -0.15970D+00 - 0.17019D+01 -0.11063D-02 0.30134D-01 0.50000D+00 0.35169D+00 - 0.67172D+00 0.43306D-03 -0.48775D-02 0.47301D+00 0.50000D+00 + 0.80766D+06 0.74527D-04 -0.14568D-04 0.49425D-05 0.23680D-05 + 0.12095D+06 0.57936D-03 -0.11336D-03 0.38566D-04 0.18464D-04 + 0.27517D+05 0.30382D-02 -0.59510D-03 0.20169D-03 0.96666D-04 + 0.77916D+04 0.12683D-01 -0.25012D-02 0.85280D-03 0.40818D-03 + 0.25405D+04 0.44592D-01 -0.89310D-02 0.30302D-02 0.14533D-02 + 0.91599D+03 0.13192D+00 -0.27635D-01 0.95042D-02 0.45508D-02 + 0.35583D+03 0.31053D+00 -0.72060D-01 0.24806D-01 0.11930D-01 + 0.14641D+03 0.50000D+00 -0.14565D+00 0.52337D-01 0.25151D-01 + 0.62248D+02 0.40766D+00 -0.17544D+00 0.65061D-01 0.31737D-01 + 0.24761D+02 0.81755D-01 0.77420D-01 -0.30556D-01 -0.15563D-01 + 0.11458D+02 -0.92412D-02 0.50000D+00 -0.30075D+00 -0.15289D+00 + 0.51304D+01 0.33944D-02 0.37831D+00 -0.28738D+00 -0.15970D+00 + 0.17019D+01 -0.11063D-02 0.30134D-01 0.50000D+00 0.35169D+00 + 0.67172D+00 0.43306D-03 -0.48775D-02 0.47301D+00 0.50000D+00 1 0 0 1 1 - 0.12084D+00 1.0000000 + 0.12084D+00 1.0000000 1 0 0 1 1 - 0.43700D-01 1.0000000 + 0.43700D-01 1.0000000 1 1 1 9 2 - 0.28517D+04 0.88268D-03 -0.24424D-03 - 0.67624D+03 0.75086D-02 -0.20917D-02 - 0.21795D+03 0.39637D-01 -0.11162D-01 - 0.81950D+02 0.14120D+00 -0.41020D-01 - 0.33948D+02 0.34041D+00 -0.10408D+00 - 0.14787D+02 0.50000D+00 -0.16311D+00 - 0.65529D+01 0.34164D+00 -0.58440D-01 - 0.27106D+01 0.56950D-01 0.33683D+00 - 0.11196D+01 -0.34630D-02 0.50000D+00 + 0.28517D+04 0.88268D-03 -0.24424D-03 + 0.67624D+03 0.75086D-02 -0.20917D-02 + 0.21795D+03 0.39637D-01 -0.11162D-01 + 0.81950D+02 0.14120D+00 -0.41020D-01 + 0.33948D+02 0.34041D+00 -0.10408D+00 + 0.14787D+02 0.50000D+00 -0.16311D+00 + 0.65529D+01 0.34164D+00 -0.58440D-01 + 0.27106D+01 0.56950D-01 0.33683D+00 + 0.11196D+01 -0.34630D-02 0.50000D+00 1 1 1 1 1 - 0.42997D+00 1.0000000 + 0.42997D+00 1.0000000 1 1 1 1 1 - 0.93000D-01 1.0000000 + 0.93000D-01 1.0000000 1 2 2 6 1 - 0.11350D+03 0.32189D-02 - 0.33691D+02 0.24294D-01 - 0.12504D+02 0.10131D+00 - 0.49861D+01 0.27190D+00 - 0.21037D+01 0.44726D+00 - 0.86548D+00 0.50000D+00 + 0.11350D+03 0.32189D-02 + 0.33691D+02 0.24294D-01 + 0.12504D+02 0.10131D+00 + 0.49861D+01 0.27190D+00 + 0.21037D+01 0.44726D+00 + 0.86548D+00 0.50000D+00 1 2 2 1 1 - 0.33585D+00 1.0000000 + 0.33585D+00 1.0000000 1 2 2 1 1 - 0.11682D+00 1.0000000 + 0.11682D+00 1.0000000 1 3 3 1 1 - 2.936000D+00 1.0000000 + 2.936000D+00 1.0000000 1 3 3 1 1 - 0.652000D+00 1.0000000 + 0.652000D+00 1.0000000 1 4 4 1 1 1.488000D+00 1.0000000 # MANGANESE (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Mn pc-2 12 1 0 0 14 4 - 0.86191D+06 0.75730D-04 -0.14834D-04 0.50226D-05 0.24683D-05 - 0.12913D+06 0.58820D-03 -0.11536D-03 0.39181D-04 0.19239D-04 - 0.29393D+05 0.30830D-02 -0.60502D-03 0.20463D-03 0.10060D-03 - 0.83249D+04 0.12864D-01 -0.25437D-02 0.86592D-03 0.42508D-03 - 0.27148D+04 0.45200D-01 -0.90725D-02 0.30717D-02 0.15113D-02 - 0.97889D+03 0.13351D+00 -0.28084D-01 0.96471D-02 0.47373D-02 - 0.38027D+03 0.31327D+00 -0.73029D-01 0.25096D-01 0.12383D-01 - 0.15646D+03 0.50000D+00 -0.14733D+00 0.52972D-01 0.26107D-01 - 0.66496D+02 0.40034D+00 -0.17329D+00 0.64256D-01 0.32188D-01 - 0.26012D+02 0.76761D-01 0.93652D-01 -0.37815D-01 -0.19772D-01 - 0.12205D+02 -0.10432D-01 0.50000D+00 -0.30744D+00 -0.16044D+00 - 0.55337D+01 0.37825D-02 0.35806D+00 -0.26764D+00 -0.15334D+00 - 0.18729D+01 -0.12179D-02 0.27357D-01 0.50000D+00 0.36075D+00 - 0.73615D+00 0.46295D-03 -0.41983D-02 0.45926D+00 0.50000D+00 + 0.86191D+06 0.75730D-04 -0.14834D-04 0.50226D-05 0.24683D-05 + 0.12913D+06 0.58820D-03 -0.11536D-03 0.39181D-04 0.19239D-04 + 0.29393D+05 0.30830D-02 -0.60502D-03 0.20463D-03 0.10060D-03 + 0.83249D+04 0.12864D-01 -0.25437D-02 0.86592D-03 0.42508D-03 + 0.27148D+04 0.45200D-01 -0.90725D-02 0.30717D-02 0.15113D-02 + 0.97889D+03 0.13351D+00 -0.28084D-01 0.96471D-02 0.47373D-02 + 0.38027D+03 0.31327D+00 -0.73029D-01 0.25096D-01 0.12383D-01 + 0.15646D+03 0.50000D+00 -0.14733D+00 0.52972D-01 0.26107D-01 + 0.66496D+02 0.40034D+00 -0.17329D+00 0.64256D-01 0.32188D-01 + 0.26012D+02 0.76761D-01 0.93652D-01 -0.37815D-01 -0.19772D-01 + 0.12205D+02 -0.10432D-01 0.50000D+00 -0.30744D+00 -0.16044D+00 + 0.55337D+01 0.37825D-02 0.35806D+00 -0.26764D+00 -0.15334D+00 + 0.18729D+01 -0.12179D-02 0.27357D-01 0.50000D+00 0.36075D+00 + 0.73615D+00 0.46295D-03 -0.41983D-02 0.45926D+00 0.50000D+00 1 0 0 1 1 - 0.13129D+00 1.0000000 + 0.13129D+00 1.0000000 1 0 0 1 1 - 0.46573D-01 1.0000000 + 0.46573D-01 1.0000000 1 1 1 9 2 - 0.31181D+04 0.88145D-03 -0.24702D-03 - 0.73946D+03 0.75043D-02 -0.21197D-02 - 0.23838D+03 0.39669D-01 -0.11318D-01 - 0.89677D+02 0.14169D+00 -0.41778D-01 - 0.37179D+02 0.34206D+00 -0.10610D+00 - 0.16234D+02 0.50000D+00 -0.16584D+00 - 0.72235D+01 0.33811D+00 -0.55706D-01 - 0.30054D+01 0.55493D-01 0.34269D+00 - 0.12407D+01 -0.32315D-02 0.50000D+00 + 0.31181D+04 0.88145D-03 -0.24702D-03 + 0.73946D+03 0.75043D-02 -0.21197D-02 + 0.23838D+03 0.39669D-01 -0.11318D-01 + 0.89677D+02 0.14169D+00 -0.41778D-01 + 0.37179D+02 0.34206D+00 -0.10610D+00 + 0.16234D+02 0.50000D+00 -0.16584D+00 + 0.72235D+01 0.33811D+00 -0.55706D-01 + 0.30054D+01 0.55493D-01 0.34269D+00 + 0.12407D+01 -0.32315D-02 0.50000D+00 1 1 1 1 1 - 0.47623D+00 1.0000000 + 0.47623D+00 1.0000000 1 1 1 1 1 - 0.10400D+00 1.0000000 + 0.10400D+00 1.0000000 1 2 2 6 1 - 0.12860D+03 0.31897D-02 - 0.38203D+02 0.24383D-01 - 0.14221D+02 0.10241D+00 - 0.57084D+01 0.27473D+00 - 0.24213D+01 0.45063D+00 - 0.10011D+01 0.50000D+00 + 0.12860D+03 0.31897D-02 + 0.38203D+02 0.24383D-01 + 0.14221D+02 0.10241D+00 + 0.57084D+01 0.27473D+00 + 0.24213D+01 0.45063D+00 + 0.10011D+01 0.50000D+00 1 2 2 1 1 - 0.39050D+00 1.0000000 + 0.39050D+00 1.0000000 1 2 2 1 1 - 0.13618D+00 1.0000000 + 0.13618D+00 1.0000000 1 3 3 1 1 - 3.230000D+00 1.0000000 + 3.230000D+00 1.0000000 1 3 3 1 1 - 0.718000D+00 1.0000000 + 0.718000D+00 1.0000000 1 4 4 1 1 1.636000D+00 1.0000000 # IRON (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Fe pc-2 12 1 0 0 14 4 - 0.92156D+06 0.76572D-04 -0.15017D-04 0.50843D-05 0.25597D-05 - 0.13806D+06 0.59481D-03 -0.11684D-03 0.39683D-04 0.19960D-04 - 0.31420D+05 0.31186D-02 -0.61271D-03 0.20720D-03 0.10436D-03 - 0.88969D+04 0.13013D-01 -0.25778D-02 0.87764D-03 0.44129D-03 - 0.29010D+04 0.45709D-01 -0.91870D-02 0.31101D-02 0.15678D-02 - 0.10460D+04 0.13483D+00 -0.28449D-01 0.97768D-02 0.49173D-02 - 0.40637D+03 0.31555D+00 -0.73807D-01 0.25371D-01 0.12829D-01 - 0.16720D+03 0.50000D+00 -0.14868D+00 0.53560D-01 0.27035D-01 - 0.71065D+02 0.39443D+00 -0.17136D+00 0.63667D-01 0.32715D-01 - 0.27426D+02 0.72985D-01 0.10816D+00 -0.44674D-01 -0.23981D-01 - 0.12985D+02 -0.11304D-01 0.50000D+00 -0.31381D+00 -0.16791D+00 - 0.59480D+01 0.41045D-02 0.33969D+00 -0.25027D+00 -0.14774D+00 - 0.20537D+01 -0.13157D-02 0.24909D-01 0.50000D+00 0.37030D+00 - 0.80626D+00 0.48591D-03 -0.36066D-02 0.44820D+00 0.50000D+00 + 0.92156D+06 0.76572D-04 -0.15017D-04 0.50843D-05 0.25597D-05 + 0.13806D+06 0.59481D-03 -0.11684D-03 0.39683D-04 0.19960D-04 + 0.31420D+05 0.31186D-02 -0.61271D-03 0.20720D-03 0.10436D-03 + 0.88969D+04 0.13013D-01 -0.25778D-02 0.87764D-03 0.44129D-03 + 0.29010D+04 0.45709D-01 -0.91870D-02 0.31101D-02 0.15678D-02 + 0.10460D+04 0.13483D+00 -0.28449D-01 0.97768D-02 0.49173D-02 + 0.40637D+03 0.31555D+00 -0.73807D-01 0.25371D-01 0.12829D-01 + 0.16720D+03 0.50000D+00 -0.14868D+00 0.53560D-01 0.27035D-01 + 0.71065D+02 0.39443D+00 -0.17136D+00 0.63667D-01 0.32715D-01 + 0.27426D+02 0.72985D-01 0.10816D+00 -0.44674D-01 -0.23981D-01 + 0.12985D+02 -0.11304D-01 0.50000D+00 -0.31381D+00 -0.16791D+00 + 0.59480D+01 0.41045D-02 0.33969D+00 -0.25027D+00 -0.14774D+00 + 0.20537D+01 -0.13157D-02 0.24909D-01 0.50000D+00 0.37030D+00 + 0.80626D+00 0.48591D-03 -0.36066D-02 0.44820D+00 0.50000D+00 1 0 0 1 1 - 0.14100D+00 1.0000000 + 0.14100D+00 1.0000000 1 0 0 1 1 - 0.49381D-01 1.0000000 + 0.49381D-01 1.0000000 1 1 1 9 2 - 0.34165D+04 0.87163D-03 -0.24645D-03 - 0.81019D+03 0.74283D-02 -0.21184D-02 - 0.26129D+03 0.39322D-01 -0.11322D-01 - 0.98391D+02 0.14088D+00 -0.41965D-01 - 0.40839D+02 0.34152D+00 -0.10701D+00 - 0.17870D+02 0.50000D+00 -0.16777D+00 - 0.79769D+01 0.33771D+00 -0.55344D-01 - 0.33391D+01 0.55454D-01 0.34349D+00 - 0.13805D+01 -0.30556D-02 0.50000D+00 + 0.34165D+04 0.87163D-03 -0.24645D-03 + 0.81019D+03 0.74283D-02 -0.21184D-02 + 0.26129D+03 0.39322D-01 -0.11322D-01 + 0.98391D+02 0.14088D+00 -0.41965D-01 + 0.40839D+02 0.34152D+00 -0.10701D+00 + 0.17870D+02 0.50000D+00 -0.16777D+00 + 0.79769D+01 0.33771D+00 -0.55344D-01 + 0.33391D+01 0.55454D-01 0.34349D+00 + 0.13805D+01 -0.30556D-02 0.50000D+00 1 1 1 1 1 - 0.52998D+00 1.0000000 + 0.52998D+00 1.0000000 1 1 1 1 1 - 0.11500D+00 1.0000000 + 0.11500D+00 1.0000000 1 2 2 6 1 - 0.13752D+03 0.35029D-02 - 0.40866D+02 0.26737D-01 - 0.15248D+02 0.11096D+00 - 0.61418D+01 0.29196D+00 - 0.25978D+01 0.46428D+00 - 0.10670D+01 0.50000D+00 + 0.13752D+03 0.35029D-02 + 0.40866D+02 0.26737D-01 + 0.15248D+02 0.11096D+00 + 0.61418D+01 0.29196D+00 + 0.25978D+01 0.46428D+00 + 0.10670D+01 0.50000D+00 1 2 2 1 1 - 0.41051D+00 1.0000000 + 0.41051D+00 1.0000000 1 2 2 1 1 - 0.14023D+00 1.0000000 + 0.14023D+00 1.0000000 1 3 3 1 1 - 3.553000D+00 1.0000000 + 3.553000D+00 1.0000000 1 3 3 1 1 - 0.789000D+00 1.0000000 + 0.789000D+00 1.0000000 1 4 4 1 1 1.800000D+00 1.0000000 # COBALT (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Co pc-2 12 1 0 0 14 4 - 0.96756D+06 0.78814D-04 -0.15449D-04 0.52150D-05 0.27170D-05 - 0.14492D+06 0.61231D-03 -0.12027D-03 0.40728D-04 0.21197D-04 - 0.32982D+05 0.32094D-02 -0.63016D-03 0.21247D-03 0.11075D-03 - 0.93406D+04 0.13385D-01 -0.26525D-02 0.90045D-03 0.46846D-03 - 0.30458D+04 0.46967D-01 -0.94385D-02 0.31860D-02 0.16622D-02 - 0.10984D+04 0.13808D+00 -0.29214D-01 0.10014D-01 0.52109D-02 - 0.42693D+03 0.32080D+00 -0.75315D-01 0.25833D-01 0.13522D-01 - 0.17585D+03 0.50000D+00 -0.15066D+00 0.54238D-01 0.28324D-01 - 0.74851D+02 0.38302D+00 -0.16697D+00 0.62059D-01 0.33055D-01 - 0.28371D+02 0.66704D-01 0.13247D+00 -0.56405D-01 -0.31353D-01 - 0.13524D+02 -0.12043D-01 0.50000D+00 -0.32171D+00 -0.17837D+00 - 0.62721D+01 0.44377D-02 0.31104D+00 -0.22270D+00 -0.13736D+00 - 0.22277D+01 -0.14264D-02 0.21202D-01 0.50000D+00 0.38420D+00 - 0.87368D+00 0.50811D-03 -0.28156D-02 0.43239D+00 0.50000D+00 + 0.96756D+06 0.78814D-04 -0.15449D-04 0.52150D-05 0.27170D-05 + 0.14492D+06 0.61231D-03 -0.12027D-03 0.40728D-04 0.21197D-04 + 0.32982D+05 0.32094D-02 -0.63016D-03 0.21247D-03 0.11075D-03 + 0.93406D+04 0.13385D-01 -0.26525D-02 0.90045D-03 0.46846D-03 + 0.30458D+04 0.46967D-01 -0.94385D-02 0.31860D-02 0.16622D-02 + 0.10984D+04 0.13808D+00 -0.29214D-01 0.10014D-01 0.52109D-02 + 0.42693D+03 0.32080D+00 -0.75315D-01 0.25833D-01 0.13522D-01 + 0.17585D+03 0.50000D+00 -0.15066D+00 0.54238D-01 0.28324D-01 + 0.74851D+02 0.38302D+00 -0.16697D+00 0.62059D-01 0.33055D-01 + 0.28371D+02 0.66704D-01 0.13247D+00 -0.56405D-01 -0.31353D-01 + 0.13524D+02 -0.12043D-01 0.50000D+00 -0.32171D+00 -0.17837D+00 + 0.62721D+01 0.44377D-02 0.31104D+00 -0.22270D+00 -0.13736D+00 + 0.22277D+01 -0.14264D-02 0.21202D-01 0.50000D+00 0.38420D+00 + 0.87368D+00 0.50811D-03 -0.28156D-02 0.43239D+00 0.50000D+00 1 0 0 1 1 - 0.15030D+00 1.0000000 + 0.15030D+00 1.0000000 1 0 0 1 1 - 0.51867D-01 1.0000000 + 0.51867D-01 1.0000000 1 1 1 9 2 - 0.37192D+04 0.86636D-03 -0.24710D-03 - 0.88183D+03 0.73917D-02 -0.21280D-02 - 0.28444D+03 0.39186D-01 -0.11384D-01 - 0.10717D+03 0.14074D+00 -0.42349D-01 - 0.44524D+02 0.34198D+00 -0.10822D+00 - 0.19521D+02 0.50000D+00 -0.16969D+00 - 0.87403D+01 0.33602D+00 -0.53963D-01 - 0.36776D+01 0.54856D-01 0.34573D+00 - 0.15215D+01 -0.28847D-02 0.50000D+00 + 0.37192D+04 0.86636D-03 -0.24710D-03 + 0.88183D+03 0.73917D-02 -0.21280D-02 + 0.28444D+03 0.39186D-01 -0.11384D-01 + 0.10717D+03 0.14074D+00 -0.42349D-01 + 0.44524D+02 0.34198D+00 -0.10822D+00 + 0.19521D+02 0.50000D+00 -0.16969D+00 + 0.87403D+01 0.33602D+00 -0.53963D-01 + 0.36776D+01 0.54856D-01 0.34573D+00 + 0.15215D+01 -0.28847D-02 0.50000D+00 1 1 1 1 1 - 0.58405D+00 1.0000000 + 0.58405D+00 1.0000000 1 1 1 1 1 - 0.12700D+00 1.0000000 + 0.12700D+00 1.0000000 1 2 2 6 1 - 0.15258D+03 0.35162D-02 - 0.45365D+02 0.27079D-01 - 0.16950D+02 0.11311D+00 - 0.68539D+01 0.29625D+00 - 0.29059D+01 0.46795D+00 - 0.11952D+01 0.50000D+00 + 0.15258D+03 0.35162D-02 + 0.45365D+02 0.27079D-01 + 0.16950D+02 0.11311D+00 + 0.68539D+01 0.29625D+00 + 0.29059D+01 0.46795D+00 + 0.11952D+01 0.50000D+00 1 2 2 1 1 - 0.45954D+00 1.0000000 + 0.45954D+00 1.0000000 1 2 2 1 1 - 0.15661D+00 1.0000000 + 0.15661D+00 1.0000000 1 3 3 1 1 - 3.908000D+00 1.0000000 + 3.908000D+00 1.0000000 1 3 3 1 1 - 0.868000D+00 1.0000000 + 0.868000D+00 1.0000000 1 4 4 1 1 1.980000D+00 1.0000000 # NICKEL (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Ni pc-2 12 1 0 0 14 4 - 0.10479D+07 0.78094D-04 -0.15315D-04 0.51816D-05 0.27340D-05 - 0.15698D+06 0.60668D-03 -0.11922D-03 0.40470D-04 0.21330D-04 - 0.35722D+05 0.31808D-02 -0.62481D-03 0.21115D-03 0.11147D-03 - 0.10116D+05 0.13264D-01 -0.26298D-02 0.89493D-03 0.47147D-03 - 0.32994D+04 0.46543D-01 -0.93563D-02 0.31654D-02 0.16727D-02 - 0.11900D+04 0.13699D+00 -0.28990D-01 0.99628D-02 0.52496D-02 - 0.46238D+03 0.31927D+00 -0.74944D-01 0.25766D-01 0.13661D-01 - 0.19028D+03 0.50000D+00 -0.15064D+00 0.54401D-01 0.28765D-01 - 0.80898D+02 0.38474D+00 -0.16762D+00 0.62491D-01 0.33729D-01 - 0.30558D+02 0.67120D-01 0.13477D+00 -0.57781D-01 -0.32601D-01 - 0.14586D+02 -0.12409D-01 0.50000D+00 -0.32536D+00 -0.18261D+00 - 0.67810D+01 0.45951D-02 0.30505D+00 -0.21534D+00 -0.13490D+00 - 0.24231D+01 -0.14745D-02 0.20277D-01 0.50000D+00 0.38887D+00 - 0.94839D+00 0.51800D-03 -0.26096D-02 0.42709D+00 0.50000D+00 + 0.10479D+07 0.78094D-04 -0.15315D-04 0.51816D-05 0.27340D-05 + 0.15698D+06 0.60668D-03 -0.11922D-03 0.40470D-04 0.21330D-04 + 0.35722D+05 0.31808D-02 -0.62481D-03 0.21115D-03 0.11147D-03 + 0.10116D+05 0.13264D-01 -0.26298D-02 0.89493D-03 0.47147D-03 + 0.32994D+04 0.46543D-01 -0.93563D-02 0.31654D-02 0.16727D-02 + 0.11900D+04 0.13699D+00 -0.28990D-01 0.99628D-02 0.52496D-02 + 0.46238D+03 0.31927D+00 -0.74944D-01 0.25766D-01 0.13661D-01 + 0.19028D+03 0.50000D+00 -0.15064D+00 0.54401D-01 0.28765D-01 + 0.80898D+02 0.38474D+00 -0.16762D+00 0.62491D-01 0.33729D-01 + 0.30558D+02 0.67120D-01 0.13477D+00 -0.57781D-01 -0.32601D-01 + 0.14586D+02 -0.12409D-01 0.50000D+00 -0.32536D+00 -0.18261D+00 + 0.67810D+01 0.45951D-02 0.30505D+00 -0.21534D+00 -0.13490D+00 + 0.24231D+01 -0.14745D-02 0.20277D-01 0.50000D+00 0.38887D+00 + 0.94839D+00 0.51800D-03 -0.26096D-02 0.42709D+00 0.50000D+00 1 0 0 1 1 - 0.16016D+00 1.0000000 + 0.16016D+00 1.0000000 1 0 0 1 1 - 0.54522D-01 1.0000000 + 0.54522D-01 1.0000000 1 1 1 9 2 - 0.40303D+04 0.86284D-03 -0.24814D-03 - 0.95576D+03 0.73640D-02 -0.21393D-02 - 0.30841D+03 0.39076D-01 -0.11449D-01 - 0.11627D+03 0.14069D+00 -0.42745D-01 - 0.48335D+02 0.34262D+00 -0.10945D+00 - 0.21225D+02 0.50000D+00 -0.17154D+00 - 0.95284D+01 0.33408D+00 -0.52313D-01 - 0.40263D+01 0.54103D-01 0.34845D+00 - 0.16663D+01 -0.27318D-02 0.50000D+00 + 0.40303D+04 0.86284D-03 -0.24814D-03 + 0.95576D+03 0.73640D-02 -0.21393D-02 + 0.30841D+03 0.39076D-01 -0.11449D-01 + 0.11627D+03 0.14069D+00 -0.42745D-01 + 0.48335D+02 0.34262D+00 -0.10945D+00 + 0.21225D+02 0.50000D+00 -0.17154D+00 + 0.95284D+01 0.33408D+00 -0.52313D-01 + 0.40263D+01 0.54103D-01 0.34845D+00 + 0.16663D+01 -0.27318D-02 0.50000D+00 1 1 1 1 1 - 0.63946D+00 1.0000000 + 0.63946D+00 1.0000000 1 1 1 1 1 - 0.13900D+00 1.0000000 + 0.13900D+00 1.0000000 1 2 2 6 1 - 0.16700D+03 0.35821D-02 - 0.49689D+02 0.27735D-01 - 0.18599D+02 0.11600D+00 - 0.75479D+01 0.30189D+00 - 0.32046D+01 0.47235D+00 - 0.13183D+01 0.50000D+00 + 0.16700D+03 0.35821D-02 + 0.49689D+02 0.27735D-01 + 0.18599D+02 0.11600D+00 + 0.75479D+01 0.30189D+00 + 0.32046D+01 0.47235D+00 + 0.13183D+01 0.50000D+00 1 2 2 1 1 - 0.50595D+00 1.0000000 + 0.50595D+00 1.0000000 1 2 2 1 1 - 0.17165D+00 1.0000000 + 0.17165D+00 1.0000000 1 3 3 1 1 - 4.299000D+00 1.0000000 + 4.299000D+00 1.0000000 1 3 3 1 1 - 0.955000D+00 1.0000000 + 0.955000D+00 1.0000000 1 4 4 1 1 2.178000D+00 1.0000000 # COPPER (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Cu pc-2 12 1 0 0 14 4 - 0.11164D+07 0.78650D-04 -0.15411D-04 0.52154D-05 0.28094D-05 - 0.16725D+06 0.61087D-03 -0.11996D-03 0.40732D-04 0.21914D-04 - 0.38065D+05 0.32022D-02 -0.62846D-03 0.21243D-03 0.11450D-03 - 0.10780D+05 0.13354D-01 -0.26462D-02 0.90076D-03 0.48439D-03 - 0.35154D+04 0.46858D-01 -0.94128D-02 0.31854D-02 0.17187D-02 - 0.12677D+04 0.13783D+00 -0.29174D-01 0.10030D-01 0.53946D-02 - 0.49263D+03 0.32069D+00 -0.75324D-01 0.25914D-01 0.14031D-01 - 0.20277D+03 0.50000D+00 -0.15127D+00 0.54704D-01 0.29522D-01 - 0.86247D+02 0.38116D+00 -0.16608D+00 0.62048D-01 0.34225D-01 - 0.32368D+02 0.65069D-01 0.14515D+00 -0.63144D-01 -0.36427D-01 - 0.15459D+02 -0.12629D-01 0.50000D+00 -0.33030D+00 -0.18925D+00 - 0.72184D+01 0.47307D-02 0.29072D+00 -0.19995D+00 -0.12880D+00 - 0.26139D+01 -0.15241D-02 0.18369D-01 0.50000D+00 0.39761D+00 - 0.10221D+01 0.52554D-03 -0.22409D-02 0.41776D+00 0.50000D+00 + 0.11164D+07 0.78650D-04 -0.15411D-04 0.52154D-05 0.28094D-05 + 0.16725D+06 0.61087D-03 -0.11996D-03 0.40732D-04 0.21914D-04 + 0.38065D+05 0.32022D-02 -0.62846D-03 0.21243D-03 0.11450D-03 + 0.10780D+05 0.13354D-01 -0.26462D-02 0.90076D-03 0.48439D-03 + 0.35154D+04 0.46858D-01 -0.94128D-02 0.31854D-02 0.17187D-02 + 0.12677D+04 0.13783D+00 -0.29174D-01 0.10030D-01 0.53946D-02 + 0.49263D+03 0.32069D+00 -0.75324D-01 0.25914D-01 0.14031D-01 + 0.20277D+03 0.50000D+00 -0.15127D+00 0.54704D-01 0.29522D-01 + 0.86247D+02 0.38116D+00 -0.16608D+00 0.62048D-01 0.34225D-01 + 0.32368D+02 0.65069D-01 0.14515D+00 -0.63144D-01 -0.36427D-01 + 0.15459D+02 -0.12629D-01 0.50000D+00 -0.33030D+00 -0.18925D+00 + 0.72184D+01 0.47307D-02 0.29072D+00 -0.19995D+00 -0.12880D+00 + 0.26139D+01 -0.15241D-02 0.18369D-01 0.50000D+00 0.39761D+00 + 0.10221D+01 0.52554D-03 -0.22409D-02 0.41776D+00 0.50000D+00 1 0 0 1 1 - 0.17048D+00 1.0000000 + 0.17048D+00 1.0000000 1 0 0 1 1 - 0.57247D-01 1.0000000 + 0.57247D-01 1.0000000 1 1 1 9 2 - 0.43498D+04 0.86105D-03 -0.24965D-03 - 0.10314D+04 0.73546D-02 -0.21556D-02 - 0.33286D+03 0.39067D-01 -0.11542D-01 - 0.12554D+03 0.14092D+00 -0.43226D-01 - 0.52221D+02 0.34367D+00 -0.11080D+00 - 0.22965D+02 0.50000D+00 -0.17338D+00 - 0.10335D+02 0.33169D+00 -0.50208D-01 - 0.43823D+01 0.53155D-01 0.35188D+00 - 0.18139D+01 -0.26014D-02 0.50000D+00 + 0.43498D+04 0.86105D-03 -0.24965D-03 + 0.10314D+04 0.73546D-02 -0.21556D-02 + 0.33286D+03 0.39067D-01 -0.11542D-01 + 0.12554D+03 0.14092D+00 -0.43226D-01 + 0.52221D+02 0.34367D+00 -0.11080D+00 + 0.22965D+02 0.50000D+00 -0.17338D+00 + 0.10335D+02 0.33169D+00 -0.50208D-01 + 0.43823D+01 0.53155D-01 0.35188D+00 + 0.18139D+01 -0.26014D-02 0.50000D+00 1 1 1 1 1 - 0.69599D+00 1.0000000 + 0.69599D+00 1.0000000 1 1 1 1 1 - 0.15100D+00 1.0000000 + 0.15100D+00 1.0000000 1 2 2 6 1 - 0.18135D+03 0.36674D-02 - 0.53991D+02 0.28508D-01 - 0.20245D+02 0.11913D+00 - 0.82422D+01 0.30788D+00 - 0.35016D+01 0.47688D+00 - 0.14393D+01 0.50000D+00 + 0.18135D+03 0.36674D-02 + 0.53991D+02 0.28508D-01 + 0.20245D+02 0.11913D+00 + 0.82422D+01 0.30788D+00 + 0.35016D+01 0.47688D+00 + 0.14393D+01 0.50000D+00 1 2 2 1 1 - 0.55085D+00 1.0000000 + 0.55085D+00 1.0000000 1 2 2 1 1 - 0.18576D+00 1.0000000 + 0.18576D+00 1.0000000 1 3 3 1 1 - 4.729000D+00 1.0000000 + 4.729000D+00 1.0000000 1 3 3 1 1 - 1.051000D+00 1.0000000 + 1.051000D+00 1.0000000 1 4 4 1 1 2.396000D+00 1.0000000 # ZINC (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g] Zn pc-2 12 1 0 0 14 4 - 0.11901D+07 0.78957D-04 -0.15455D-04 0.52315D-05 0.28706D-05 - 0.17830D+06 0.61326D-03 -0.12032D-03 0.40862D-04 0.22392D-04 - 0.40577D+05 0.32150D-02 -0.63030D-03 0.21310D-03 0.11700D-03 - 0.11491D+05 0.13405D-01 -0.26543D-02 0.90371D-03 0.49498D-03 - 0.37475D+04 0.47032D-01 -0.94387D-02 0.31951D-02 0.17561D-02 - 0.13515D+04 0.13828D+00 -0.29263D-01 0.10065D-01 0.55131D-02 - 0.52524D+03 0.32149D+00 -0.75509D-01 0.25993D-01 0.14338D-01 - 0.21622D+03 0.50000D+00 -0.15165D+00 0.54902D-01 0.30175D-01 - 0.91996D+02 0.37895D+00 -0.16501D+00 0.61763D-01 0.34726D-01 - 0.34364D+02 0.63734D-01 0.15296D+00 -0.67319D-01 -0.39583D-01 - 0.16409D+02 -0.12787D-01 0.50000D+00 -0.33433D+00 -0.19514D+00 - 0.76823D+01 0.48346D-02 0.27914D+00 -0.18676D+00 -0.12320D+00 - 0.28091D+01 -0.15628D-02 0.16796D-01 0.50000D+00 0.40501D+00 - 0.10969D+01 0.53066D-03 -0.19523D-02 0.40944D+00 0.50000D+00 + 0.11901D+07 0.78957D-04 -0.15455D-04 0.52315D-05 0.28706D-05 + 0.17830D+06 0.61326D-03 -0.12032D-03 0.40862D-04 0.22392D-04 + 0.40577D+05 0.32150D-02 -0.63030D-03 0.21310D-03 0.11700D-03 + 0.11491D+05 0.13405D-01 -0.26543D-02 0.90371D-03 0.49498D-03 + 0.37475D+04 0.47032D-01 -0.94387D-02 0.31951D-02 0.17561D-02 + 0.13515D+04 0.13828D+00 -0.29263D-01 0.10065D-01 0.55131D-02 + 0.52524D+03 0.32149D+00 -0.75509D-01 0.25993D-01 0.14338D-01 + 0.21622D+03 0.50000D+00 -0.15165D+00 0.54902D-01 0.30175D-01 + 0.91996D+02 0.37895D+00 -0.16501D+00 0.61763D-01 0.34726D-01 + 0.34364D+02 0.63734D-01 0.15296D+00 -0.67319D-01 -0.39583D-01 + 0.16409D+02 -0.12787D-01 0.50000D+00 -0.33433D+00 -0.19514D+00 + 0.76823D+01 0.48346D-02 0.27914D+00 -0.18676D+00 -0.12320D+00 + 0.28091D+01 -0.15628D-02 0.16796D-01 0.50000D+00 0.40501D+00 + 0.10969D+01 0.53066D-03 -0.19523D-02 0.40944D+00 0.50000D+00 1 0 0 1 1 - 0.18046D+00 1.0000000 + 0.18046D+00 1.0000000 1 0 0 1 1 - 0.59809D-01 1.0000000 + 0.59809D-01 1.0000000 1 1 1 9 2 - 0.46734D+04 0.86176D-03 -0.25182D-03 - 0.11081D+04 0.73635D-02 -0.21767D-02 - 0.35774D+03 0.39130D-01 -0.11655D-01 - 0.13498D+03 0.14135D+00 -0.43758D-01 - 0.56181D+02 0.34500D+00 -0.11224D+00 - 0.24737D+02 0.50000D+00 -0.17516D+00 - 0.11156D+02 0.32879D+00 -0.47670D-01 - 0.47453D+01 0.51984D-01 0.35560D+00 - 0.19641D+01 -0.24665D-02 0.50000D+00 + 0.46734D+04 0.86176D-03 -0.25182D-03 + 0.11081D+04 0.73635D-02 -0.21767D-02 + 0.35774D+03 0.39130D-01 -0.11655D-01 + 0.13498D+03 0.14135D+00 -0.43758D-01 + 0.56181D+02 0.34500D+00 -0.11224D+00 + 0.24737D+02 0.50000D+00 -0.17516D+00 + 0.11156D+02 0.32879D+00 -0.47670D-01 + 0.47453D+01 0.51984D-01 0.35560D+00 + 0.19641D+01 -0.24665D-02 0.50000D+00 1 1 1 1 1 - 0.75326D+00 1.0000000 + 0.75326D+00 1.0000000 1 1 1 1 1 - 0.16400D+00 1.0000000 + 0.16400D+00 1.0000000 1 2 2 6 1 - 0.19735D+03 0.37017D-02 - 0.58790D+02 0.28918D-01 - 0.22083D+02 0.12096D+00 - 0.90194D+01 0.31146D+00 - 0.38374D+01 0.47966D+00 - 0.15784D+01 0.50000D+00 + 0.19735D+03 0.37017D-02 + 0.58790D+02 0.28918D-01 + 0.22083D+02 0.12096D+00 + 0.90194D+01 0.31146D+00 + 0.38374D+01 0.47966D+00 + 0.15784D+01 0.50000D+00 1 2 2 1 1 - 0.60396D+00 1.0000000 + 0.60396D+00 1.0000000 1 2 2 1 1 - 0.20327D+00 1.0000000 + 0.20327D+00 1.0000000 1 3 3 1 1 - 5.201000D+00 1.0000000 + 5.201000D+00 1.0000000 1 3 3 1 1 - 1.156000D+00 1.0000000 + 1.156000D+00 1.0000000 1 4 4 1 1 2.635000D+00 1.0000000 # @@ -9377,1232 +9377,1232 @@ Ar pc-3 K pc-3 13 1 0 0 17 4 - 0.20375D+07 0.13937D-04 -0.26709D-05 0.73357D-06 0.47565D-06 - 0.30516D+06 0.10833D-03 -0.20797D-04 0.57006D-05 0.36958D-05 - 0.69446D+05 0.56967D-03 -0.10915D-03 0.30007D-04 0.19458D-04 - 0.19669D+05 0.24008D-02 -0.46210D-03 0.12656D-03 0.82050D-04 - 0.64171D+04 0.86873D-02 -0.16722D-02 0.46045D-03 0.29861D-03 - 0.23169D+04 0.27757D-01 -0.54266D-02 0.14868D-02 0.96393D-03 - 0.90383D+03 0.78539D-01 -0.15659D-01 0.43333D-02 0.28116D-02 - 0.37463D+03 0.19113D+00 -0.40718D-01 0.11232D-01 0.72877D-02 - 0.16254D+03 0.37483D+00 -0.89695D-01 0.25362D-01 0.16490D-01 - 0.73143D+02 0.50000D+00 -0.15484D+00 0.44231D-01 0.28807D-01 - 0.33633D+02 0.34575D+00 -0.15303D+00 0.47799D-01 0.31383D-01 - 0.14693D+02 0.64317D-01 0.93275D-01 -0.34983D-01 -0.23300D-01 - 0.68519D+01 -0.46261D-02 0.50000D+00 -0.21458D+00 -0.14600D+00 - 0.31130D+01 0.21093D-02 0.43049D+00 -0.29043D+00 -0.21031D+00 - 0.12331D+01 -0.10650D-02 0.62772D-01 0.15465D+00 0.13017D+00 - 0.59366D+00 0.61749D-03 -0.89269D-02 0.50000D+00 0.50000D+00 - 0.25315D+00 -0.21718D-03 0.22975D-02 0.26264D+00 0.47675D+00 + 0.20375D+07 0.13937D-04 -0.26709D-05 0.73357D-06 0.47565D-06 + 0.30516D+06 0.10833D-03 -0.20797D-04 0.57006D-05 0.36958D-05 + 0.69446D+05 0.56967D-03 -0.10915D-03 0.30007D-04 0.19458D-04 + 0.19669D+05 0.24008D-02 -0.46210D-03 0.12656D-03 0.82050D-04 + 0.64171D+04 0.86873D-02 -0.16722D-02 0.46045D-03 0.29861D-03 + 0.23169D+04 0.27757D-01 -0.54266D-02 0.14868D-02 0.96393D-03 + 0.90383D+03 0.78539D-01 -0.15659D-01 0.43333D-02 0.28116D-02 + 0.37463D+03 0.19113D+00 -0.40718D-01 0.11232D-01 0.72877D-02 + 0.16254D+03 0.37483D+00 -0.89695D-01 0.25362D-01 0.16490D-01 + 0.73143D+02 0.50000D+00 -0.15484D+00 0.44231D-01 0.28807D-01 + 0.33633D+02 0.34575D+00 -0.15303D+00 0.47799D-01 0.31383D-01 + 0.14693D+02 0.64317D-01 0.93275D-01 -0.34983D-01 -0.23300D-01 + 0.68519D+01 -0.46261D-02 0.50000D+00 -0.21458D+00 -0.14600D+00 + 0.31130D+01 0.21093D-02 0.43049D+00 -0.29043D+00 -0.21031D+00 + 0.12331D+01 -0.10650D-02 0.62772D-01 0.15465D+00 0.13017D+00 + 0.59366D+00 0.61749D-03 -0.89269D-02 0.50000D+00 0.50000D+00 + 0.25315D+00 -0.21718D-03 0.22975D-02 0.26264D+00 0.47675D+00 1 0 0 1 1 - 0.52505D-01 1.0000000 + 0.52505D-01 1.0000000 1 0 0 1 1 - 0.28667D-01 1.0000000 + 0.28667D-01 1.0000000 1 0 0 1 1 - 0.13996D-01 1.0000000 + 0.13996D-01 1.0000000 1 1 1 11 2 - 0.53498D+04 0.14109D-03 -0.35791D-04 - 0.12676D+04 0.12460D-02 -0.31191D-03 - 0.41113D+03 0.70398D-02 -0.17944D-02 - 0.15534D+03 0.30381D-01 -0.76953D-02 - 0.65684D+02 0.95324D-01 -0.24970D-01 - 0.29799D+02 0.23597D+00 -0.62505D-01 - 0.14136D+02 0.41435D+00 -0.11872D+00 - 0.68802D+01 0.50000D+00 -0.14011D+00 - 0.33254D+01 0.32581D+00 -0.60933D-01 - 0.15655D+01 0.72058D-01 0.25777D+00 - 0.71868D+00 -0.39845D-03 0.50000D+00 + 0.53498D+04 0.14109D-03 -0.35791D-04 + 0.12676D+04 0.12460D-02 -0.31191D-03 + 0.41113D+03 0.70398D-02 -0.17944D-02 + 0.15534D+03 0.30381D-01 -0.76953D-02 + 0.65684D+02 0.95324D-01 -0.24970D-01 + 0.29799D+02 0.23597D+00 -0.62505D-01 + 0.14136D+02 0.41435D+00 -0.11872D+00 + 0.68802D+01 0.50000D+00 -0.14011D+00 + 0.33254D+01 0.32581D+00 -0.60933D-01 + 0.15655D+01 0.72058D-01 0.25777D+00 + 0.71868D+00 -0.39845D-03 0.50000D+00 1 1 1 1 1 - 0.31751D+00 1.0000000 + 0.31751D+00 1.0000000 1 1 1 1 1 - 0.13289D+00 1.0000000 + 0.13289D+00 1.0000000 1 1 1 1 1 - 0.38000D-01 1.0000000 + 0.38000D-01 1.0000000 1 2 2 3 1 - 0.12570D+02 0.41832D-01 - 0.34100D+01 0.19753D+00 - 0.10520D+01 0.50000D+00 + 0.12570D+02 0.41832D-01 + 0.34100D+01 0.19753D+00 + 0.10520D+01 0.50000D+00 1 2 2 1 1 - 0.32100D+00 1.0000000 + 0.32100D+00 1.0000000 1 2 2 1 1 - 0.82800D-01 1.0000000 + 0.82800D-01 1.0000000 1 2 2 1 1 - 0.21200D-01 1.0000000 + 0.21200D-01 1.0000000 1 3 3 1 1 0.400000D+00 1.0000000 # CALCIUM Ca pc-3 13 1 0 0 17 4 - 0.23880D+07 0.13096D-04 -0.26269D-05 0.71253D-06 0.44310D-06 - 0.35766D+06 0.10179D-03 -0.20446D-04 0.55335D-05 0.34426D-05 - 0.81408D+05 0.53508D-03 -0.10733D-03 0.29143D-04 0.18120D-04 - 0.23062D+05 0.22551D-02 -0.45403D-03 0.12277D-03 0.76397D-04 - 0.75249D+04 0.81624D-02 -0.16447D-02 0.44734D-03 0.27809D-03 - 0.27172D+04 0.26118D-01 -0.53362D-02 0.14432D-02 0.89844D-03 - 0.10600D+04 0.74177D-01 -0.15459D-01 0.42259D-02 0.26275D-02 - 0.43938D+03 0.18210D+00 -0.40358D-01 0.10987D-01 0.68486D-02 - 0.19071D+03 0.36274D+00 -0.90038D-01 0.25148D-01 0.15662D-01 - 0.85969D+02 0.50000D+00 -0.15816D+00 0.44541D-01 0.27923D-01 - 0.39674D+02 0.36832D+00 -0.16839D+00 0.51875D-01 0.32529D-01 - 0.17788D+02 0.79590D-01 0.61713D-01 -0.23919D-01 -0.14885D-01 - 0.82730D+01 -0.36485D-02 0.50000D+00 -0.20796D+00 -0.13748D+00 - 0.37864D+01 0.21449D-02 0.48037D+00 -0.31365D+00 -0.21782D+00 - 0.15707D+01 -0.12210D-02 0.86373D-01 0.87319D-01 0.67258D-01 - 0.79202D+00 0.75012D-03 -0.10643D-01 0.50000D+00 0.50000D+00 - 0.35016D+00 -0.28452D-03 0.29663D-02 0.31216D+00 0.49117D+00 + 0.23880D+07 0.13096D-04 -0.26269D-05 0.71253D-06 0.44310D-06 + 0.35766D+06 0.10179D-03 -0.20446D-04 0.55335D-05 0.34426D-05 + 0.81408D+05 0.53508D-03 -0.10733D-03 0.29143D-04 0.18120D-04 + 0.23062D+05 0.22551D-02 -0.45403D-03 0.12277D-03 0.76397D-04 + 0.75249D+04 0.81624D-02 -0.16447D-02 0.44734D-03 0.27809D-03 + 0.27172D+04 0.26118D-01 -0.53362D-02 0.14432D-02 0.89844D-03 + 0.10600D+04 0.74177D-01 -0.15459D-01 0.42259D-02 0.26275D-02 + 0.43938D+03 0.18210D+00 -0.40358D-01 0.10987D-01 0.68486D-02 + 0.19071D+03 0.36274D+00 -0.90038D-01 0.25148D-01 0.15662D-01 + 0.85969D+02 0.50000D+00 -0.15816D+00 0.44541D-01 0.27923D-01 + 0.39674D+02 0.36832D+00 -0.16839D+00 0.51875D-01 0.32529D-01 + 0.17788D+02 0.79590D-01 0.61713D-01 -0.23919D-01 -0.14885D-01 + 0.82730D+01 -0.36485D-02 0.50000D+00 -0.20796D+00 -0.13748D+00 + 0.37864D+01 0.21449D-02 0.48037D+00 -0.31365D+00 -0.21782D+00 + 0.15707D+01 -0.12210D-02 0.86373D-01 0.87319D-01 0.67258D-01 + 0.79202D+00 0.75012D-03 -0.10643D-01 0.50000D+00 0.50000D+00 + 0.35016D+00 -0.28452D-03 0.29663D-02 0.31216D+00 0.49117D+00 1 0 0 1 1 - 0.96206D-01 1.0000000 + 0.96206D-01 1.0000000 1 0 0 1 1 - 0.49698D-01 1.0000000 + 0.49698D-01 1.0000000 1 0 0 1 1 - 0.21840D-01 1.0000000 + 0.21840D-01 1.0000000 1 1 1 11 2 - 0.62417D+04 0.13190D-03 -0.35332D-04 - 0.14786D+04 0.11667D-02 -0.30823D-03 - 0.47955D+03 0.66117D-02 -0.17797D-02 - 0.18148D+03 0.28556D-01 -0.76341D-02 - 0.77017D+02 0.90262D-01 -0.24972D-01 - 0.35045D+02 0.22623D+00 -0.63273D-01 - 0.16721D+02 0.40369D+00 -0.12233D+00 - 0.82145D+01 0.50000D+00 -0.14872D+00 - 0.40200D+01 0.34119D+00 -0.75174D-01 - 0.19362D+01 0.84115D-01 0.24257D+00 - 0.91987D+00 0.79130D-03 0.50000D+00 + 0.62417D+04 0.13190D-03 -0.35332D-04 + 0.14786D+04 0.11667D-02 -0.30823D-03 + 0.47955D+03 0.66117D-02 -0.17797D-02 + 0.18148D+03 0.28556D-01 -0.76341D-02 + 0.77017D+02 0.90262D-01 -0.24972D-01 + 0.35045D+02 0.22623D+00 -0.63273D-01 + 0.16721D+02 0.40369D+00 -0.12233D+00 + 0.82145D+01 0.50000D+00 -0.14872D+00 + 0.40200D+01 0.34119D+00 -0.75174D-01 + 0.19362D+01 0.84115D-01 0.24257D+00 + 0.91987D+00 0.79130D-03 0.50000D+00 1 1 1 1 1 - 0.42266D+00 1.0000000 + 0.42266D+00 1.0000000 1 1 1 1 1 - 0.18262D+00 1.0000000 + 0.18262D+00 1.0000000 1 1 1 1 1 - 0.52300D-01 1.0000000 + 0.52300D-01 1.0000000 1 2 2 3 1 - 0.20260D+02 0.33151D-01 - 0.55900D+01 0.17577D+00 - 0.17950D+01 0.50000D+00 + 0.20260D+02 0.33151D-01 + 0.55900D+01 0.17577D+00 + 0.17950D+01 0.50000D+00 1 2 2 1 1 - 0.59800D+00 1.0000000 + 0.59800D+00 1.0000000 1 2 2 1 1 - 0.17980D+00 1.0000000 + 0.17980D+00 1.0000000 1 2 2 1 1 - 0.51000D-01 1.0000000 + 0.51000D-01 1.0000000 1 3 3 1 1 0.500000D+00 1.0000000 # GALLIUM Ga pc-3 15 1 0 0 17 4 - 0.71894D+07 0.10482D-04 -0.19391D-05 0.60455D-06 0.34969D-06 - 0.10768D+07 0.81504D-04 -0.15075D-04 0.46949D-05 0.27167D-05 - 0.24504D+06 0.42848D-03 -0.79308D-04 0.24738D-04 0.14307D-04 - 0.69419D+05 0.18075D-02 -0.33477D-03 0.10423D-03 0.60321D-04 - 0.22645D+05 0.65561D-02 -0.12189D-02 0.38062D-03 0.22010D-03 - 0.81746D+04 0.21097D-01 -0.39528D-02 0.12317D-02 0.71312D-03 - 0.31884D+04 0.60705D-01 -0.11621D-01 0.36444D-02 0.21079D-02 - 0.13215D+04 0.15368D+00 -0.30796D-01 0.96687D-02 0.56052D-02 - 0.57481D+03 0.32343D+00 -0.71939D-01 0.23014D-01 0.13337D-01 - 0.26075D+03 0.50000D+00 -0.13527D+00 0.44066D-01 0.25690D-01 - 0.12213D+03 0.45386D+00 -0.17706D+00 0.61768D-01 0.36092D-01 - 0.58439D+02 0.15770D+00 -0.32407D-01 0.10461D-01 0.64489D-02 - 0.26599D+02 0.69506D-02 0.39087D+00 -0.18723D+00 -0.11516D+00 - 0.12598D+02 0.39553D-03 0.50000D+00 -0.35766D+00 -0.22947D+00 - 0.58757D+01 -0.32454D-03 0.13124D+00 0.13844D-01 0.95312D-02 - 0.26792D+01 0.17452D-03 -0.14993D-02 0.50000D+00 0.44379D+00 - 0.11596D+01 -0.71685D-04 0.12386D-02 0.34317D+00 0.50000D+00 + 0.71894D+07 0.10482D-04 -0.19391D-05 0.60455D-06 0.34969D-06 + 0.10768D+07 0.81504D-04 -0.15075D-04 0.46949D-05 0.27167D-05 + 0.24504D+06 0.42848D-03 -0.79308D-04 0.24738D-04 0.14307D-04 + 0.69419D+05 0.18075D-02 -0.33477D-03 0.10423D-03 0.60321D-04 + 0.22645D+05 0.65561D-02 -0.12189D-02 0.38062D-03 0.22010D-03 + 0.81746D+04 0.21097D-01 -0.39528D-02 0.12317D-02 0.71312D-03 + 0.31884D+04 0.60705D-01 -0.11621D-01 0.36444D-02 0.21079D-02 + 0.13215D+04 0.15368D+00 -0.30796D-01 0.96687D-02 0.56052D-02 + 0.57481D+03 0.32343D+00 -0.71939D-01 0.23014D-01 0.13337D-01 + 0.26075D+03 0.50000D+00 -0.13527D+00 0.44066D-01 0.25690D-01 + 0.12213D+03 0.45386D+00 -0.17706D+00 0.61768D-01 0.36092D-01 + 0.58439D+02 0.15770D+00 -0.32407D-01 0.10461D-01 0.64489D-02 + 0.26599D+02 0.69506D-02 0.39087D+00 -0.18723D+00 -0.11516D+00 + 0.12598D+02 0.39553D-03 0.50000D+00 -0.35766D+00 -0.22947D+00 + 0.58757D+01 -0.32454D-03 0.13124D+00 0.13844D-01 0.95312D-02 + 0.26792D+01 0.17452D-03 -0.14993D-02 0.50000D+00 0.44379D+00 + 0.11596D+01 -0.71685D-04 0.12386D-02 0.34317D+00 0.50000D+00 1 0 0 1 1 - 0.33223D+00 1.0000000 + 0.33223D+00 1.0000000 1 0 0 1 1 - 0.15498D+00 1.0000000 + 0.15498D+00 1.0000000 1 0 0 1 1 - 0.61644D-01 1.0000000 + 0.61644D-01 1.0000000 1 1 1 13 3 - 0.17316D+05 0.11522D-03 -0.33313D-04 -0.26357D-04 - 0.41001D+04 0.10212D-02 -0.29653D-03 -0.23412D-03 - 0.13305D+04 0.58472D-02 -0.17007D-02 -0.13463D-02 - 0.50616D+03 0.25431D-01 -0.74892D-02 -0.59213D-02 - 0.21528D+03 0.84249D-01 -0.25261D-01 -0.20057D-01 - 0.98046D+02 0.22065D+00 -0.68943D-01 -0.54813D-01 - 0.46764D+02 0.41648D+00 -0.13782D+00 -0.11057D+00 - 0.23101D+02 0.50000D+00 -0.17022D+00 -0.13644D+00 - 0.11600D+02 0.31073D+00 -0.42146D-01 -0.27731D-01 - 0.57896D+01 0.65685D-01 0.29894D+00 0.28555D+00 - 0.27426D+01 0.11263D-02 0.50000D+00 0.50000D+00 - 0.12569D+01 0.24455D-03 0.33455D+00 0.35095D+00 - 0.53460D+00 -0.10739D-03 0.63648D-01 -0.38396D+00 + 0.17316D+05 0.11522D-03 -0.33313D-04 -0.26357D-04 + 0.41001D+04 0.10212D-02 -0.29653D-03 -0.23412D-03 + 0.13305D+04 0.58472D-02 -0.17007D-02 -0.13463D-02 + 0.50616D+03 0.25431D-01 -0.74892D-02 -0.59213D-02 + 0.21528D+03 0.84249D-01 -0.25261D-01 -0.20057D-01 + 0.98046D+02 0.22065D+00 -0.68943D-01 -0.54813D-01 + 0.46764D+02 0.41648D+00 -0.13782D+00 -0.11057D+00 + 0.23101D+02 0.50000D+00 -0.17022D+00 -0.13644D+00 + 0.11600D+02 0.31073D+00 -0.42146D-01 -0.27731D-01 + 0.57896D+01 0.65685D-01 0.29894D+00 0.28555D+00 + 0.27426D+01 0.11263D-02 0.50000D+00 0.50000D+00 + 0.12569D+01 0.24455D-03 0.33455D+00 0.35095D+00 + 0.53460D+00 -0.10739D-03 0.63648D-01 -0.38396D+00 1 1 1 1 1 - 0.20974D+00 1.0000000 + 0.20974D+00 1.0000000 1 1 1 1 1 - 0.80136D-01 1.0000000 + 0.80136D-01 1.0000000 1 1 1 1 1 - 0.28970D-01 1.0000000 + 0.28970D-01 1.0000000 1 2 2 8 1 - 0.49859D+03 0.70367D-03 - 0.15048D+03 0.62530D-02 - 0.58756D+02 0.31266D-01 - 0.25681D+02 0.10971D+00 - 0.11682D+02 0.26741D+00 - 0.55423D+01 0.43469D+00 - 0.25987D+01 0.50000D+00 - 0.11808D+01 0.43031D+00 + 0.49859D+03 0.70367D-03 + 0.15048D+03 0.62530D-02 + 0.58756D+02 0.31266D-01 + 0.25681D+02 0.10971D+00 + 0.11682D+02 0.26741D+00 + 0.55423D+01 0.43469D+00 + 0.25987D+01 0.50000D+00 + 0.11808D+01 0.43031D+00 1 2 2 1 1 - 0.51026D+00 1.0000000 + 0.51026D+00 1.0000000 1 2 2 1 1 - 0.20170D+00 1.0000000 + 0.20170D+00 1.0000000 1 2 2 1 1 - 0.81000D-01 1.0000000 + 0.81000D-01 1.0000000 1 3 3 1 1 - 1.160000D+00 1.0000000 + 1.160000D+00 1.0000000 1 3 3 1 1 - 0.290000D+00 1.0000000 + 0.290000D+00 1.0000000 1 4 4 1 1 0.440000D+00 1.0000000 # GERMANIUM Ge pc-3 15 1 0 0 17 4 - 0.80983D+07 0.99760D-05 -0.17830D-05 0.58141D-06 0.31229D-06 - 0.12119D+07 0.77657D-04 -0.13875D-04 0.45189D-05 0.24280D-05 - 0.27566D+06 0.40844D-03 -0.73046D-04 0.23833D-04 0.12800D-04 - 0.78062D+05 0.17245D-02 -0.30847D-03 0.10043D-03 0.53970D-04 - 0.25441D+05 0.62690D-02 -0.11260D-02 0.36780D-03 0.19751D-03 - 0.91688D+04 0.20248D-01 -0.36617D-02 0.11930D-02 0.64134D-03 - 0.35698D+04 0.58516D-01 -0.10810D-01 0.35457D-02 0.19046D-02 - 0.14779D+04 0.14900D+00 -0.28729D-01 0.94270D-02 0.50744D-02 - 0.64285D+03 0.31662D+00 -0.67550D-01 0.22592D-01 0.12159D-01 - 0.29196D+03 0.50000D+00 -0.12847D+00 0.43673D-01 0.23640D-01 - 0.13712D+03 0.47377D+00 -0.17428D+00 0.63382D-01 0.34407D-01 - 0.66021D+02 0.18164D+00 -0.49665D-01 0.17747D-01 0.99751D-02 - 0.29676D+02 0.11131D-01 0.36068D+00 -0.17826D+00 -0.10185D+00 - 0.14128D+02 -0.35783D-03 0.50000D+00 -0.36760D+00 -0.21939D+00 - 0.66970D+01 0.19697D-05 0.14780D+00 -0.22695D-01 -0.15453D-01 - 0.30410D+01 0.28529D-04 0.67002D-03 0.50000D+00 0.41414D+00 - 0.13326D+01 -0.16643D-04 0.10144D-02 0.37395D+00 0.50000D+00 + 0.80983D+07 0.99760D-05 -0.17830D-05 0.58141D-06 0.31229D-06 + 0.12119D+07 0.77657D-04 -0.13875D-04 0.45189D-05 0.24280D-05 + 0.27566D+06 0.40844D-03 -0.73046D-04 0.23833D-04 0.12800D-04 + 0.78062D+05 0.17245D-02 -0.30847D-03 0.10043D-03 0.53970D-04 + 0.25441D+05 0.62690D-02 -0.11260D-02 0.36780D-03 0.19751D-03 + 0.91688D+04 0.20248D-01 -0.36617D-02 0.11930D-02 0.64134D-03 + 0.35698D+04 0.58516D-01 -0.10810D-01 0.35457D-02 0.19046D-02 + 0.14779D+04 0.14900D+00 -0.28729D-01 0.94270D-02 0.50744D-02 + 0.64285D+03 0.31662D+00 -0.67550D-01 0.22592D-01 0.12159D-01 + 0.29196D+03 0.50000D+00 -0.12847D+00 0.43673D-01 0.23640D-01 + 0.13712D+03 0.47377D+00 -0.17428D+00 0.63382D-01 0.34407D-01 + 0.66021D+02 0.18164D+00 -0.49665D-01 0.17747D-01 0.99751D-02 + 0.29676D+02 0.11131D-01 0.36068D+00 -0.17826D+00 -0.10185D+00 + 0.14128D+02 -0.35783D-03 0.50000D+00 -0.36760D+00 -0.21939D+00 + 0.66970D+01 0.19697D-05 0.14780D+00 -0.22695D-01 -0.15453D-01 + 0.30410D+01 0.28529D-04 0.67002D-03 0.50000D+00 0.41414D+00 + 0.13326D+01 -0.16643D-04 0.10144D-02 0.37395D+00 0.50000D+00 1 0 0 1 1 - 0.41513D+00 1.0000000 + 0.41513D+00 1.0000000 1 0 0 1 1 - 0.19796D+00 1.0000000 + 0.19796D+00 1.0000000 1 0 0 1 1 - 0.78803D-01 1.0000000 + 0.78803D-01 1.0000000 1 1 1 13 3 - 0.18319D+05 0.11711D-03 -0.33791D-04 0.24689D-04 - 0.43388D+04 0.10372D-02 -0.30095D-03 0.22016D-03 - 0.14084D+04 0.59347D-02 -0.17228D-02 0.12595D-02 - 0.53595D+03 0.25818D-01 -0.75999D-02 0.55678D-02 - 0.22772D+03 0.85738D-01 -0.25674D-01 0.18829D-01 - 0.10358D+03 0.22460D+00 -0.70265D-01 0.51815D-01 - 0.49288D+02 0.42322D+00 -0.14007D+00 0.10378D+00 - 0.24269D+02 0.50000D+00 -0.17028D+00 0.12714D+00 - 0.12161D+02 0.29906D+00 -0.29699D-01 0.13392D-01 - 0.60571D+01 0.58770D-01 0.31297D+00 -0.27682D+00 - 0.28656D+01 0.79084D-03 0.50000D+00 -0.48239D+00 - 0.13099D+01 0.20085D-03 0.31085D+00 -0.26654D+00 - 0.52487D+00 -0.92061D-04 0.47309D-01 0.50000D+00 + 0.18319D+05 0.11711D-03 -0.33791D-04 0.24689D-04 + 0.43388D+04 0.10372D-02 -0.30095D-03 0.22016D-03 + 0.14084D+04 0.59347D-02 -0.17228D-02 0.12595D-02 + 0.53595D+03 0.25818D-01 -0.75999D-02 0.55678D-02 + 0.22772D+03 0.85738D-01 -0.25674D-01 0.18829D-01 + 0.10358D+03 0.22460D+00 -0.70265D-01 0.51815D-01 + 0.49288D+02 0.42322D+00 -0.14007D+00 0.10378D+00 + 0.24269D+02 0.50000D+00 -0.17028D+00 0.12714D+00 + 0.12161D+02 0.29906D+00 -0.29699D-01 0.13392D-01 + 0.60571D+01 0.58770D-01 0.31297D+00 -0.27682D+00 + 0.28656D+01 0.79084D-03 0.50000D+00 -0.48239D+00 + 0.13099D+01 0.20085D-03 0.31085D+00 -0.26654D+00 + 0.52487D+00 -0.92061D-04 0.47309D-01 0.50000D+00 1 1 1 1 1 - 0.23379D+00 1.0000000 + 0.23379D+00 1.0000000 1 1 1 1 1 - 0.97666D-01 1.0000000 + 0.97666D-01 1.0000000 1 1 1 1 1 - 0.37811D-01 1.0000000 + 0.37811D-01 1.0000000 1 2 2 8 1 - 0.58327D+03 0.60303D-03 - 0.17668D+03 0.53976D-02 - 0.68981D+02 0.27819D-01 - 0.30008D+02 0.10158D+00 - 0.13692D+02 0.25222D+00 - 0.65483D+01 0.42428D+00 - 0.31090D+01 0.50000D+00 - 0.14407D+01 0.42947D+00 + 0.58327D+03 0.60303D-03 + 0.17668D+03 0.53976D-02 + 0.68981D+02 0.27819D-01 + 0.30008D+02 0.10158D+00 + 0.13692D+02 0.25222D+00 + 0.65483D+01 0.42428D+00 + 0.31090D+01 0.50000D+00 + 0.14407D+01 0.42947D+00 1 2 2 1 1 - 0.63896D+00 1.0000000 + 0.63896D+00 1.0000000 1 2 2 1 1 - 0.26123D+00 1.0000000 + 0.26123D+00 1.0000000 1 2 2 1 1 - 0.10400D+00 1.0000000 + 0.10400D+00 1.0000000 1 3 3 1 1 - 1.280000D+00 1.0000000 + 1.280000D+00 1.0000000 1 3 3 1 1 - 0.320000D+00 1.0000000 + 0.320000D+00 1.0000000 1 4 4 1 1 0.480000D+00 1.0000000 # ARSENIC As pc-3 15 1 0 0 17 4 - 0.87002D+07 0.99875D-05 -0.17535D-05 0.58919D-06 0.30127D-06 - 0.13028D+07 0.77655D-04 -0.13628D-04 0.45736D-05 0.23394D-05 - 0.29658D+06 0.40800D-03 -0.71676D-04 0.24098D-04 0.12321D-04 - 0.84061D+05 0.17199D-02 -0.30218D-03 0.10137D-03 0.51860D-04 - 0.27444D+05 0.62331D-02 -0.10998D-02 0.37018D-03 0.18924D-03 - 0.99138D+04 0.20073D-01 -0.35646D-02 0.11966D-02 0.61240D-03 - 0.38689D+04 0.57888D-01 -0.10500D-01 0.35493D-02 0.18149D-02 - 0.16055D+04 0.14729D+00 -0.27852D-01 0.94157D-02 0.48250D-02 - 0.70023D+03 0.31360D+00 -0.65501D-01 0.22572D-01 0.11566D-01 - 0.31895D+03 0.50000D+00 -0.12516D+00 0.43803D-01 0.22574D-01 - 0.15028D+03 0.48511D+00 -0.17283D+00 0.64668D-01 0.33432D-01 - 0.72646D+02 0.19669D+00 -0.59317D-01 0.22184D-01 0.11828D-01 - 0.32554D+02 0.14072D-01 0.34200D+00 -0.17293D+00 -0.94214D-01 - 0.15595D+02 -0.87185D-03 0.50000D+00 -0.37450D+00 -0.21323D+00 - 0.74883D+01 0.23271D-03 0.16086D+00 -0.48591D-01 -0.31469D-01 - 0.33900D+01 -0.75755D-04 0.26982D-02 0.50000D+00 0.39912D+00 - 0.15049D+01 0.27301D-04 0.74798D-03 0.39590D+00 0.50000D+00 + 0.87002D+07 0.99875D-05 -0.17535D-05 0.58919D-06 0.30127D-06 + 0.13028D+07 0.77655D-04 -0.13628D-04 0.45736D-05 0.23394D-05 + 0.29658D+06 0.40800D-03 -0.71676D-04 0.24098D-04 0.12321D-04 + 0.84061D+05 0.17199D-02 -0.30218D-03 0.10137D-03 0.51860D-04 + 0.27444D+05 0.62331D-02 -0.10998D-02 0.37018D-03 0.18924D-03 + 0.99138D+04 0.20073D-01 -0.35646D-02 0.11966D-02 0.61240D-03 + 0.38689D+04 0.57888D-01 -0.10500D-01 0.35493D-02 0.18149D-02 + 0.16055D+04 0.14729D+00 -0.27852D-01 0.94157D-02 0.48250D-02 + 0.70023D+03 0.31360D+00 -0.65501D-01 0.22572D-01 0.11566D-01 + 0.31895D+03 0.50000D+00 -0.12516D+00 0.43803D-01 0.22574D-01 + 0.15028D+03 0.48511D+00 -0.17283D+00 0.64668D-01 0.33432D-01 + 0.72646D+02 0.19669D+00 -0.59317D-01 0.22184D-01 0.11828D-01 + 0.32554D+02 0.14072D-01 0.34200D+00 -0.17293D+00 -0.94214D-01 + 0.15595D+02 -0.87185D-03 0.50000D+00 -0.37450D+00 -0.21323D+00 + 0.74883D+01 0.23271D-03 0.16086D+00 -0.48591D-01 -0.31469D-01 + 0.33900D+01 -0.75755D-04 0.26982D-02 0.50000D+00 0.39912D+00 + 0.15049D+01 0.27301D-04 0.74798D-03 0.39590D+00 0.50000D+00 1 0 0 1 1 - 0.49276D+00 1.0000000 + 0.49276D+00 1.0000000 1 0 0 1 1 - 0.23872D+00 1.0000000 + 0.23872D+00 1.0000000 1 0 0 1 1 - 0.95580D-01 1.0000000 + 0.95580D-01 1.0000000 1 1 1 13 3 - 0.19946D+05 0.11287D-03 -0.32769D-04 0.21329D-04 - 0.47248D+04 0.99972D-03 -0.29185D-03 0.19010D-03 - 0.15337D+04 0.57281D-02 -0.16731D-02 0.10898D-02 - 0.58368D+03 0.24966D-01 -0.73936D-02 0.48235D-02 - 0.24800D+03 0.83380D-01 -0.25117D-01 0.16414D-01 - 0.11276D+03 0.21995D+00 -0.69211D-01 0.45463D-01 - 0.53681D+02 0.41819D+00 -0.13922D+00 0.91997D-01 - 0.26456D+02 0.50000D+00 -0.17182D+00 0.11430D+00 - 0.13277D+02 0.30440D+00 -0.34407D-01 0.15194D-01 - 0.66252D+01 0.61692D-01 0.30702D+00 -0.24546D+00 - 0.31521D+01 0.87519D-03 0.50000D+00 -0.43626D+00 - 0.14546D+01 0.23722D-03 0.30878D+00 -0.23067D+00 - 0.58259D+00 -0.11529D-03 0.45626D-01 0.50000D+00 + 0.19946D+05 0.11287D-03 -0.32769D-04 0.21329D-04 + 0.47248D+04 0.99972D-03 -0.29185D-03 0.19010D-03 + 0.15337D+04 0.57281D-02 -0.16731D-02 0.10898D-02 + 0.58368D+03 0.24966D-01 -0.73936D-02 0.48235D-02 + 0.24800D+03 0.83380D-01 -0.25117D-01 0.16414D-01 + 0.11276D+03 0.21995D+00 -0.69211D-01 0.45463D-01 + 0.53681D+02 0.41819D+00 -0.13922D+00 0.91997D-01 + 0.26456D+02 0.50000D+00 -0.17182D+00 0.11430D+00 + 0.13277D+02 0.30440D+00 -0.34407D-01 0.15194D-01 + 0.66252D+01 0.61692D-01 0.30702D+00 -0.24546D+00 + 0.31521D+01 0.87519D-03 0.50000D+00 -0.43626D+00 + 0.14546D+01 0.23722D-03 0.30878D+00 -0.23067D+00 + 0.58259D+00 -0.11529D-03 0.45626D-01 0.50000D+00 1 1 1 1 1 - 0.27023D+00 1.0000000 + 0.27023D+00 1.0000000 1 1 1 1 1 - 0.11753D+00 1.0000000 + 0.11753D+00 1.0000000 1 1 1 1 1 - 0.47220D-01 1.0000000 + 0.47220D-01 1.0000000 1 2 2 8 1 - 0.61499D+03 0.63542D-03 - 0.18619D+03 0.56957D-02 - 0.72746D+02 0.29212D-01 - 0.31780D+02 0.10528D+00 - 0.14543D+02 0.26025D+00 - 0.69559D+01 0.43163D+00 - 0.33037D+01 0.50000D+00 - 0.15343D+01 0.40597D+00 + 0.61499D+03 0.63542D-03 + 0.18619D+03 0.56957D-02 + 0.72746D+02 0.29212D-01 + 0.31780D+02 0.10528D+00 + 0.14543D+02 0.26025D+00 + 0.69559D+01 0.43163D+00 + 0.33037D+01 0.50000D+00 + 0.15343D+01 0.40597D+00 1 2 2 1 1 - 0.68172D+00 1.0000000 + 0.68172D+00 1.0000000 1 2 2 1 1 - 0.27389D+00 1.0000000 + 0.27389D+00 1.0000000 1 2 2 1 1 - 0.11000D+00 1.0000000 + 0.11000D+00 1.0000000 1 3 3 1 1 - 1.410000D+00 1.0000000 + 1.410000D+00 1.0000000 1 3 3 1 1 - 0.350000D+00 1.0000000 + 0.350000D+00 1.0000000 1 4 4 1 1 0.530000D+00 1.0000000 # SELENIUM Se pc-3 15 1 0 0 17 4 - 0.98520D+07 0.92597D-05 -0.16038D-05 0.56053D-06 0.27006D-06 - 0.14754D+07 0.71979D-04 -0.12459D-04 0.43486D-05 0.20957D-05 - 0.33589D+06 0.37831D-03 -0.65570D-04 0.22932D-04 0.11047D-04 - 0.95154D+05 0.15965D-02 -0.27662D-03 0.96503D-04 0.46514D-04 - 0.31046D+05 0.57935D-02 -0.10083D-02 0.35305D-03 0.17007D-03 - 0.11207D+05 0.18698D-01 -0.32721D-02 0.11422D-02 0.55070D-03 - 0.43699D+04 0.54135D-01 -0.96725D-02 0.34006D-02 0.16386D-02 - 0.18114D+04 0.13886D+00 -0.25779D-01 0.90578D-02 0.43728D-02 - 0.78912D+03 0.29976D+00 -0.61229D-01 0.21929D-01 0.10589D-01 - 0.35908D+03 0.49106D+00 -0.11899D+00 0.43210D-01 0.20976D-01 - 0.16904D+03 0.50000D+00 -0.17078D+00 0.66185D-01 0.32254D-01 - 0.81666D+02 0.22239D+00 -0.75387D-01 0.29749D-01 0.14852D-01 - 0.36108D+02 0.19329D-01 0.31422D+00 -0.16324D+00 -0.83805D-01 - 0.17384D+02 -0.18743D-02 0.50000D+00 -0.38257D+00 -0.20556D+00 - 0.84334D+01 0.68740D-03 0.17888D+00 -0.83256D-01 -0.50230D-01 - 0.37904D+01 -0.28228D-03 0.54547D-02 0.50000D+00 0.37858D+00 - 0.16991D+01 0.12122D-03 0.37009D-03 0.42336D+00 0.50000D+00 + 0.98520D+07 0.92597D-05 -0.16038D-05 0.56053D-06 0.27006D-06 + 0.14754D+07 0.71979D-04 -0.12459D-04 0.43486D-05 0.20957D-05 + 0.33589D+06 0.37831D-03 -0.65570D-04 0.22932D-04 0.11047D-04 + 0.95154D+05 0.15965D-02 -0.27662D-03 0.96503D-04 0.46514D-04 + 0.31046D+05 0.57935D-02 -0.10083D-02 0.35305D-03 0.17007D-03 + 0.11207D+05 0.18698D-01 -0.32721D-02 0.11422D-02 0.55070D-03 + 0.43699D+04 0.54135D-01 -0.96725D-02 0.34006D-02 0.16386D-02 + 0.18114D+04 0.13886D+00 -0.25779D-01 0.90578D-02 0.43728D-02 + 0.78912D+03 0.29976D+00 -0.61229D-01 0.21929D-01 0.10589D-01 + 0.35908D+03 0.49106D+00 -0.11899D+00 0.43210D-01 0.20976D-01 + 0.16904D+03 0.50000D+00 -0.17078D+00 0.66185D-01 0.32254D-01 + 0.81666D+02 0.22239D+00 -0.75387D-01 0.29749D-01 0.14852D-01 + 0.36108D+02 0.19329D-01 0.31422D+00 -0.16324D+00 -0.83805D-01 + 0.17384D+02 -0.18743D-02 0.50000D+00 -0.38257D+00 -0.20556D+00 + 0.84334D+01 0.68740D-03 0.17888D+00 -0.83256D-01 -0.50230D-01 + 0.37904D+01 -0.28228D-03 0.54547D-02 0.50000D+00 0.37858D+00 + 0.16991D+01 0.12122D-03 0.37009D-03 0.42336D+00 0.50000D+00 1 0 0 1 1 - 0.58236D+00 1.0000000 + 0.58236D+00 1.0000000 1 0 0 1 1 - 0.28424D+00 1.0000000 + 0.28424D+00 1.0000000 1 0 0 1 1 - 0.11374D+00 1.0000000 + 0.11374D+00 1.0000000 1 1 1 13 3 - 0.23660D+05 0.93854D-04 -0.27888D-04 -0.21006D-04 - 0.55992D+04 0.83450D-03 -0.24843D-03 -0.18689D-03 - 0.18162D+04 0.48033D-02 -0.14350D-02 -0.10815D-02 - 0.69251D+03 0.20965D-01 -0.63236D-02 -0.47645D-02 - 0.29534D+03 0.71115D-01 -0.21854D-01 -0.16525D-01 - 0.13449D+03 0.19301D+00 -0.61524D-01 -0.46656D-01 - 0.64336D+02 0.38320D+00 -0.12955D+00 -0.99101D-01 - 0.31941D+02 0.50000D+00 -0.17590D+00 -0.13512D+00 - 0.16126D+02 0.35399D+00 -0.79676D-01 -0.56051D-01 - 0.81097D+01 0.93103D-01 0.24969D+00 0.23532D+00 - 0.39104D+01 0.29434D-02 0.50000D+00 0.50000D+00 - 0.18470D+01 0.40621D-03 0.36326D+00 0.36384D+00 - 0.81737D+00 -0.22436D-03 0.74397D-01 -0.37730D+00 + 0.23660D+05 0.93854D-04 -0.27888D-04 -0.21006D-04 + 0.55992D+04 0.83450D-03 -0.24843D-03 -0.18689D-03 + 0.18162D+04 0.48033D-02 -0.14350D-02 -0.10815D-02 + 0.69251D+03 0.20965D-01 -0.63236D-02 -0.47645D-02 + 0.29534D+03 0.71115D-01 -0.21854D-01 -0.16525D-01 + 0.13449D+03 0.19301D+00 -0.61524D-01 -0.46656D-01 + 0.64336D+02 0.38320D+00 -0.12955D+00 -0.99101D-01 + 0.31941D+02 0.50000D+00 -0.17590D+00 -0.13512D+00 + 0.16126D+02 0.35399D+00 -0.79676D-01 -0.56051D-01 + 0.81097D+01 0.93103D-01 0.24969D+00 0.23532D+00 + 0.39104D+01 0.29434D-02 0.50000D+00 0.50000D+00 + 0.18470D+01 0.40621D-03 0.36326D+00 0.36384D+00 + 0.81737D+00 -0.22436D-03 0.74397D-01 -0.37730D+00 1 1 1 1 1 - 0.37000D+00 1.0000000 + 0.37000D+00 1.0000000 1 1 1 1 1 - 0.15277D+00 1.0000000 + 0.15277D+00 1.0000000 1 1 1 1 1 - 0.58996D-01 1.0000000 + 0.58996D-01 1.0000000 1 2 2 8 1 - 0.74511D+03 0.50094D-03 - 0.22627D+03 0.45486D-02 - 0.88192D+02 0.24374D-01 - 0.38249D+02 0.92564D-01 - 0.17596D+02 0.23484D+00 - 0.85125D+01 0.41168D+00 - 0.41102D+01 0.50000D+00 - 0.19548D+01 0.42224D+00 + 0.74511D+03 0.50094D-03 + 0.22627D+03 0.45486D-02 + 0.88192D+02 0.24374D-01 + 0.38249D+02 0.92564D-01 + 0.17596D+02 0.23484D+00 + 0.85125D+01 0.41168D+00 + 0.41102D+01 0.50000D+00 + 0.19548D+01 0.42224D+00 1 2 2 1 1 - 0.89611D+00 1.0000000 + 0.89611D+00 1.0000000 1 2 2 1 1 - 0.37932D+00 1.0000000 + 0.37932D+00 1.0000000 1 2 2 1 1 - 0.15200D+00 1.0000000 + 0.15200D+00 1.0000000 1 3 3 1 1 - 1.550000D+00 1.0000000 + 1.550000D+00 1.0000000 1 3 3 1 1 - 0.390000D+00 1.0000000 + 0.390000D+00 1.0000000 1 4 4 1 1 0.580000D+00 1.0000000 # BROMINE Br pc-3 15 1 0 0 17 4 - 0.10707D+08 0.89026D-05 -0.15548D-05 0.55247D-06 0.25994D-06 - 0.16020D+07 0.69287D-04 -0.12093D-04 0.42911D-05 0.20196D-05 - 0.36452D+06 0.36432D-03 -0.63670D-04 0.22639D-04 0.10651D-04 - 0.10325D+06 0.15377D-02 -0.26862D-03 0.95275D-04 0.44847D-04 - 0.33687D+05 0.55794D-02 -0.97912D-03 0.34854D-03 0.16396D-03 - 0.12161D+05 0.18015D-01 -0.31777D-02 0.11277D-02 0.53101D-03 - 0.47418D+04 0.52218D-01 -0.94023D-02 0.33607D-02 0.15814D-02 - 0.19656D+04 0.13421D+00 -0.25085D-01 0.89597D-02 0.42244D-02 - 0.85664D+03 0.29097D+00 -0.59732D-01 0.21744D-01 0.10254D-01 - 0.39000D+03 0.48147D+00 -0.11682D+00 0.43106D-01 0.20439D-01 - 0.18371D+03 0.50000D+00 -0.17012D+00 0.66937D-01 0.31863D-01 - 0.88786D+02 0.23127D+00 -0.82344D-01 0.33187D-01 0.16180D-01 - 0.39182D+02 0.21773D-01 0.30102D+00 -0.15833D+00 -0.79531D-01 - 0.18952D+02 -0.23185D-02 0.50000D+00 -0.38589D+00 -0.20291D+00 - 0.92567D+01 0.89252D-03 0.18933D+00 -0.10130D+00 -0.60127D-01 - 0.41452D+01 -0.37530D-03 0.72305D-02 0.50000D+00 0.37582D+00 - 0.18755D+01 0.16629D-03 0.89733D-04 0.43477D+00 0.50000D+00 + 0.10707D+08 0.89026D-05 -0.15548D-05 0.55247D-06 0.25994D-06 + 0.16020D+07 0.69287D-04 -0.12093D-04 0.42911D-05 0.20196D-05 + 0.36452D+06 0.36432D-03 -0.63670D-04 0.22639D-04 0.10651D-04 + 0.10325D+06 0.15377D-02 -0.26862D-03 0.95275D-04 0.44847D-04 + 0.33687D+05 0.55794D-02 -0.97912D-03 0.34854D-03 0.16396D-03 + 0.12161D+05 0.18015D-01 -0.31777D-02 0.11277D-02 0.53101D-03 + 0.47418D+04 0.52218D-01 -0.94023D-02 0.33607D-02 0.15814D-02 + 0.19656D+04 0.13421D+00 -0.25085D-01 0.89597D-02 0.42244D-02 + 0.85664D+03 0.29097D+00 -0.59732D-01 0.21744D-01 0.10254D-01 + 0.39000D+03 0.48147D+00 -0.11682D+00 0.43106D-01 0.20439D-01 + 0.18371D+03 0.50000D+00 -0.17012D+00 0.66937D-01 0.31863D-01 + 0.88786D+02 0.23127D+00 -0.82344D-01 0.33187D-01 0.16180D-01 + 0.39182D+02 0.21773D-01 0.30102D+00 -0.15833D+00 -0.79531D-01 + 0.18952D+02 -0.23185D-02 0.50000D+00 -0.38589D+00 -0.20291D+00 + 0.92567D+01 0.89252D-03 0.18933D+00 -0.10130D+00 -0.60127D-01 + 0.41452D+01 -0.37530D-03 0.72305D-02 0.50000D+00 0.37582D+00 + 0.18755D+01 0.16629D-03 0.89733D-04 0.43477D+00 0.50000D+00 1 0 0 1 1 - 0.65038D+00 1.0000000 + 0.65038D+00 1.0000000 1 0 0 1 1 - 0.32073D+00 1.0000000 + 0.32073D+00 1.0000000 1 0 0 1 1 - 0.13005D+00 1.0000000 + 0.13005D+00 1.0000000 1 1 1 13 3 - 0.25337D+05 0.92564D-04 -0.27515D-04 -0.20311D-04 - 0.60012D+04 0.82209D-03 -0.24492D-03 -0.18066D-03 - 0.19476D+04 0.47303D-02 -0.14138D-02 -0.10443D-02 - 0.74295D+03 0.20661D-01 -0.62370D-02 -0.46082D-02 - 0.31679D+03 0.70328D-01 -0.21622D-01 -0.16026D-01 - 0.14424D+03 0.19149D+00 -0.61104D-01 -0.45458D-01 - 0.69004D+02 0.38191D+00 -0.12921D+00 -0.96940D-01 - 0.34271D+02 0.50000D+00 -0.17635D+00 -0.13309D+00 - 0.17322D+02 0.35510D+00 -0.80112D-01 -0.54787D-01 - 0.87272D+01 0.93923D-01 0.24803D+00 0.23139D+00 - 0.42222D+01 0.30254D-02 0.50000D+00 0.50000D+00 - 0.20030D+01 0.40529D-03 0.35622D+00 0.34178D+00 - 0.87968D+00 -0.22787D-03 0.68037D-01 -0.44475D+00 + 0.25337D+05 0.92564D-04 -0.27515D-04 -0.20311D-04 + 0.60012D+04 0.82209D-03 -0.24492D-03 -0.18066D-03 + 0.19476D+04 0.47303D-02 -0.14138D-02 -0.10443D-02 + 0.74295D+03 0.20661D-01 -0.62370D-02 -0.46082D-02 + 0.31679D+03 0.70328D-01 -0.21622D-01 -0.16026D-01 + 0.14424D+03 0.19149D+00 -0.61104D-01 -0.45458D-01 + 0.69004D+02 0.38191D+00 -0.12921D+00 -0.96940D-01 + 0.34271D+02 0.50000D+00 -0.17635D+00 -0.13309D+00 + 0.17322D+02 0.35510D+00 -0.80112D-01 -0.54787D-01 + 0.87272D+01 0.93923D-01 0.24803D+00 0.23139D+00 + 0.42222D+01 0.30254D-02 0.50000D+00 0.50000D+00 + 0.20030D+01 0.40529D-03 0.35622D+00 0.34178D+00 + 0.87968D+00 -0.22787D-03 0.68037D-01 -0.44475D+00 1 1 1 1 1 - 0.40713D+00 1.0000000 + 0.40713D+00 1.0000000 1 1 1 1 1 - 0.17139D+00 1.0000000 + 0.17139D+00 1.0000000 1 1 1 1 1 - 0.67851D-01 1.0000000 + 0.67851D-01 1.0000000 1 2 2 8 1 - 0.80710D+03 0.49253D-03 - 0.24520D+03 0.44893D-02 - 0.95574D+02 0.24177D-01 - 0.41515D+02 0.92054D-01 - 0.19147D+02 0.23453D+00 - 0.92814D+01 0.41231D+00 - 0.44951D+01 0.50000D+00 - 0.21495D+01 0.40986D+00 + 0.80710D+03 0.49253D-03 + 0.24520D+03 0.44893D-02 + 0.95574D+02 0.24177D-01 + 0.41515D+02 0.92054D-01 + 0.19147D+02 0.23453D+00 + 0.92814D+01 0.41231D+00 + 0.44951D+01 0.50000D+00 + 0.21495D+01 0.40986D+00 1 2 2 1 1 - 0.99179D+00 1.0000000 + 0.99179D+00 1.0000000 1 2 2 1 1 - 0.41734D+00 1.0000000 + 0.41734D+00 1.0000000 1 2 2 1 1 - 0.16700D+00 1.0000000 + 0.16700D+00 1.0000000 1 3 3 1 1 - 1.700000D+00 1.0000000 + 1.700000D+00 1.0000000 1 3 3 1 1 - 0.430000D+00 1.0000000 + 0.430000D+00 1.0000000 1 4 4 1 1 0.640000D+00 1.0000000 # KRYPTON Kr pc-3 15 1 0 0 17 4 - 0.11581D+08 0.85888D-05 -0.15126D-05 0.54637D-06 0.25063D-06 - 0.17342D+07 0.66791D-04 -0.11755D-04 0.42403D-05 0.19455D-05 - 0.39466D+06 0.35120D-03 -0.61894D-04 0.22371D-04 0.10261D-04 - 0.11179D+06 0.14824D-02 -0.26113D-03 0.94151D-04 0.43204D-04 - 0.36470D+05 0.53806D-02 -0.95213D-03 0.34454D-03 0.15802D-03 - 0.13166D+05 0.17373D-01 -0.30895D-02 0.11145D-02 0.51159D-03 - 0.51355D+04 0.50373D-01 -0.91412D-02 0.33212D-02 0.15237D-02 - 0.21298D+04 0.12970D+00 -0.24408D-01 0.88610D-02 0.40727D-02 - 0.92866D+03 0.28240D+00 -0.58266D-01 0.21555D-01 0.99113D-02 - 0.42301D+03 0.47197D+00 -0.11469D+00 0.42996D-01 0.19874D-01 - 0.19935D+03 0.50000D+00 -0.16945D+00 0.67669D-01 0.31422D-01 - 0.96325D+02 0.24026D+00 -0.89186D-01 0.36680D-01 0.17409D-01 - 0.42451D+02 0.24296D-01 0.28769D+00 -0.15319D+00 -0.75092D-01 - 0.20626D+02 -0.27356D-02 0.50000D+00 -0.38895D+00 -0.19989D+00 - 0.10130D+02 0.10813D-02 0.20022D+00 -0.12002D+00 -0.69511D-01 - 0.45234D+01 -0.45973D-03 0.90589D-02 0.50000D+00 0.37128D+00 - 0.20635D+01 0.20827D-03 -0.18586D-03 0.44661D+00 0.50000D+00 + 0.11581D+08 0.85888D-05 -0.15126D-05 0.54637D-06 0.25063D-06 + 0.17342D+07 0.66791D-04 -0.11755D-04 0.42403D-05 0.19455D-05 + 0.39466D+06 0.35120D-03 -0.61894D-04 0.22371D-04 0.10261D-04 + 0.11179D+06 0.14824D-02 -0.26113D-03 0.94151D-04 0.43204D-04 + 0.36470D+05 0.53806D-02 -0.95213D-03 0.34454D-03 0.15802D-03 + 0.13166D+05 0.17373D-01 -0.30895D-02 0.11145D-02 0.51159D-03 + 0.51355D+04 0.50373D-01 -0.91412D-02 0.33212D-02 0.15237D-02 + 0.21298D+04 0.12970D+00 -0.24408D-01 0.88610D-02 0.40727D-02 + 0.92866D+03 0.28240D+00 -0.58266D-01 0.21555D-01 0.99113D-02 + 0.42301D+03 0.47197D+00 -0.11469D+00 0.42996D-01 0.19874D-01 + 0.19935D+03 0.50000D+00 -0.16945D+00 0.67669D-01 0.31422D-01 + 0.96325D+02 0.24026D+00 -0.89186D-01 0.36680D-01 0.17409D-01 + 0.42451D+02 0.24296D-01 0.28769D+00 -0.15319D+00 -0.75092D-01 + 0.20626D+02 -0.27356D-02 0.50000D+00 -0.38895D+00 -0.19989D+00 + 0.10130D+02 0.10813D-02 0.20022D+00 -0.12002D+00 -0.69511D-01 + 0.45234D+01 -0.45973D-03 0.90589D-02 0.50000D+00 0.37128D+00 + 0.20635D+01 0.20827D-03 -0.18586D-03 0.44661D+00 0.50000D+00 1 0 0 1 1 - 0.72508D+00 1.0000000 + 0.72508D+00 1.0000000 1 0 0 1 1 - 0.35825D+00 1.0000000 + 0.35825D+00 1.0000000 1 0 0 1 1 - 0.14646D+00 1.0000000 + 0.14646D+00 1.0000000 1 1 1 13 3 - 0.27327D+05 0.90094D-04 -0.26865D-04 -0.19559D-04 - 0.64694D+04 0.80081D-03 -0.23934D-03 -0.17412D-03 - 0.20991D+04 0.46134D-02 -0.13831D-02 -0.10076D-02 - 0.80082D+03 0.20172D-01 -0.61083D-02 -0.44512D-02 - 0.34153D+03 0.68894D-01 -0.21244D-01 -0.15533D-01 - 0.15555D+03 0.18836D+00 -0.60285D-01 -0.44246D-01 - 0.74469D+02 0.37826D+00 -0.12835D+00 -0.95044D-01 - 0.37022D+02 0.50000D+00 -0.17719D+00 -0.13204D+00 - 0.18741D+02 0.36013D+00 -0.84021D-01 -0.57015D-01 - 0.94685D+01 0.97661D-01 0.24184D+00 0.22516D+00 - 0.46022D+01 0.34200D-02 0.50000D+00 0.50000D+00 - 0.21964D+01 0.40170D-03 0.35521D+00 0.33291D+00 - 0.96661D+00 -0.23063D-03 0.66063D-01 -0.47942D+00 + 0.27327D+05 0.90094D-04 -0.26865D-04 -0.19559D-04 + 0.64694D+04 0.80081D-03 -0.23934D-03 -0.17412D-03 + 0.20991D+04 0.46134D-02 -0.13831D-02 -0.10076D-02 + 0.80082D+03 0.20172D-01 -0.61083D-02 -0.44512D-02 + 0.34153D+03 0.68894D-01 -0.21244D-01 -0.15533D-01 + 0.15555D+03 0.18836D+00 -0.60285D-01 -0.44246D-01 + 0.74469D+02 0.37826D+00 -0.12835D+00 -0.95044D-01 + 0.37022D+02 0.50000D+00 -0.17719D+00 -0.13204D+00 + 0.18741D+02 0.36013D+00 -0.84021D-01 -0.57015D-01 + 0.94685D+01 0.97661D-01 0.24184D+00 0.22516D+00 + 0.46022D+01 0.34200D-02 0.50000D+00 0.50000D+00 + 0.21964D+01 0.40170D-03 0.35521D+00 0.33291D+00 + 0.96661D+00 -0.23063D-03 0.66063D-01 -0.47942D+00 1 1 1 1 1 - 0.45189D+00 1.0000000 + 0.45189D+00 1.0000000 1 1 1 1 1 - 0.19315D+00 1.0000000 + 0.19315D+00 1.0000000 1 1 1 1 1 - 0.77913D-01 1.0000000 + 0.77913D-01 1.0000000 1 2 2 8 1 - 0.10220D+04 0.36153D-03 - 0.31079D+03 0.33764D-02 - 0.12034D+03 0.19214D-01 - 0.52104D+02 0.76214D-01 - 0.24487D+02 0.19895D+00 - 0.12115D+02 0.37981D+00 - 0.60408D+01 0.50000D+00 - 0.29982D+01 0.46194D+00 + 0.10220D+04 0.36153D-03 + 0.31079D+03 0.33764D-02 + 0.12034D+03 0.19214D-01 + 0.52104D+02 0.76214D-01 + 0.24487D+02 0.19895D+00 + 0.12115D+02 0.37981D+00 + 0.60408D+01 0.50000D+00 + 0.29982D+01 0.46194D+00 1 2 2 1 1 - 0.14391D+01 1.0000000 + 0.14391D+01 1.0000000 1 2 2 1 1 - 0.64266D+00 1.0000000 + 0.64266D+00 1.0000000 1 2 2 1 1 - 0.25700D+00 1.0000000 + 0.25700D+00 1.0000000 1 3 3 1 1 - 1.870000D+00 1.0000000 + 1.870000D+00 1.0000000 1 3 3 1 1 - 0.470000D+00 1.0000000 + 0.470000D+00 1.0000000 1 4 4 1 1 0.700000D+00 1.0000000 # SCANDIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Sc pc-3 18 1 0 0 17 4 - 0.27455D+07 0.12517D-04 -0.25347D-05 0.69133D-06 0.41859D-06 - 0.41107D+06 0.97346D-04 -0.19733D-04 0.53706D-05 0.32525D-05 - 0.93538D+05 0.51188D-03 -0.10366D-03 0.28302D-04 0.17135D-04 - 0.26494D+05 0.21582D-02 -0.43842D-03 0.11922D-03 0.72212D-04 - 0.86429D+04 0.78166D-02 -0.15901D-02 0.43484D-03 0.26325D-03 - 0.31200D+04 0.25050D-01 -0.51606D-02 0.14037D-02 0.85046D-03 - 0.12168D+04 0.71345D-01 -0.14997D-01 0.41216D-02 0.24959D-02 - 0.50424D+03 0.17623D+00 -0.39269D-01 0.10751D-01 0.65217D-02 - 0.21888D+03 0.35485D+00 -0.88405D-01 0.24818D-01 0.15058D-01 - 0.98769D+02 0.50000D+00 -0.15718D+00 0.44523D-01 0.27150D-01 - 0.45696D+02 0.38368D+00 -0.17507D+00 0.54093D-01 0.33096D-01 - 0.20814D+02 0.91196D-01 0.41221D-01 -0.16904D-01 -0.10298D-01 - 0.96374D+01 -0.25067D-02 0.49010D+00 -0.20400D+00 -0.13093D+00 - 0.44339D+01 0.20047D-02 0.50000D+00 -0.32403D+00 -0.21961D+00 - 0.18914D+01 -0.11623D-02 0.98542D-01 0.61096D-01 0.47213D-01 - 0.94923D+00 0.69730D-03 -0.96862D-02 0.50000D+00 0.47489D+00 - 0.41858D+00 -0.26904D-03 0.28597D-02 0.32822D+00 0.50000D+00 + 0.27455D+07 0.12517D-04 -0.25347D-05 0.69133D-06 0.41859D-06 + 0.41107D+06 0.97346D-04 -0.19733D-04 0.53706D-05 0.32525D-05 + 0.93538D+05 0.51188D-03 -0.10366D-03 0.28302D-04 0.17135D-04 + 0.26494D+05 0.21582D-02 -0.43842D-03 0.11922D-03 0.72212D-04 + 0.86429D+04 0.78166D-02 -0.15901D-02 0.43484D-03 0.26325D-03 + 0.31200D+04 0.25050D-01 -0.51606D-02 0.14037D-02 0.85046D-03 + 0.12168D+04 0.71345D-01 -0.14997D-01 0.41216D-02 0.24959D-02 + 0.50424D+03 0.17623D+00 -0.39269D-01 0.10751D-01 0.65217D-02 + 0.21888D+03 0.35485D+00 -0.88405D-01 0.24818D-01 0.15058D-01 + 0.98769D+02 0.50000D+00 -0.15718D+00 0.44523D-01 0.27150D-01 + 0.45696D+02 0.38368D+00 -0.17507D+00 0.54093D-01 0.33096D-01 + 0.20814D+02 0.91196D-01 0.41221D-01 -0.16904D-01 -0.10298D-01 + 0.96374D+01 -0.25067D-02 0.49010D+00 -0.20400D+00 -0.13093D+00 + 0.44339D+01 0.20047D-02 0.50000D+00 -0.32403D+00 -0.21961D+00 + 0.18914D+01 -0.11623D-02 0.98542D-01 0.61096D-01 0.47213D-01 + 0.94923D+00 0.69730D-03 -0.96862D-02 0.50000D+00 0.47489D+00 + 0.41858D+00 -0.26904D-03 0.28597D-02 0.32822D+00 0.50000D+00 1 0 0 1 1 - 0.12270D+00 1.0000000 + 0.12270D+00 1.0000000 1 0 0 1 1 - 0.60831D-01 1.0000000 + 0.60831D-01 1.0000000 1 0 0 1 1 - 0.25511D-01 1.0000000 + 0.25511D-01 1.0000000 1 1 1 11 2 - 0.71514D+04 0.12540D-03 -0.34151D-04 - 0.16940D+04 0.11101D-02 -0.29847D-03 - 0.54947D+03 0.63048D-02 -0.17255D-02 - 0.20820D+03 0.27255D-01 -0.74164D-02 - 0.88510D+02 0.86873D-01 -0.24437D-01 - 0.40306D+02 0.22017D+00 -0.62746D-01 - 0.19265D+02 0.39850D+00 -0.12286D+00 - 0.94952D+01 0.50000D+00 -0.15229D+00 - 0.46718D+01 0.34663D+00 -0.78897D-01 - 0.22688D+01 0.87853D-01 0.24027D+00 - 0.10802D+01 0.13537D-02 0.50000D+00 + 0.71514D+04 0.12540D-03 -0.34151D-04 + 0.16940D+04 0.11101D-02 -0.29847D-03 + 0.54947D+03 0.63048D-02 -0.17255D-02 + 0.20820D+03 0.27255D-01 -0.74164D-02 + 0.88510D+02 0.86873D-01 -0.24437D-01 + 0.40306D+02 0.22017D+00 -0.62746D-01 + 0.19265D+02 0.39850D+00 -0.12286D+00 + 0.94952D+01 0.50000D+00 -0.15229D+00 + 0.46718D+01 0.34663D+00 -0.78897D-01 + 0.22688D+01 0.87853D-01 0.24027D+00 + 0.10802D+01 0.13537D-02 0.50000D+00 1 1 1 1 1 - 0.49637D+00 1.0000000 + 0.49637D+00 1.0000000 1 1 1 1 1 - 0.21481D+00 1.0000000 + 0.21481D+00 1.0000000 1 1 1 1 1 - 0.61000D-01 1.0000000 + 0.61000D-01 1.0000000 1 2 2 7 1 - 0.11697D+03 0.14588D-02 - 0.34321D+02 0.12168D-01 - 0.12620D+02 0.55012D-01 - 0.54037D+01 0.14240D+00 - 0.24641D+01 0.30775D+00 - 0.11323D+01 0.44818D+00 - 0.51425D+00 0.50000D+00 + 0.11697D+03 0.14588D-02 + 0.34321D+02 0.12168D-01 + 0.12620D+02 0.55012D-01 + 0.54037D+01 0.14240D+00 + 0.24641D+01 0.30775D+00 + 0.11323D+01 0.44818D+00 + 0.51425D+00 0.50000D+00 1 2 2 1 1 - 0.22852D+00 1.0000000 + 0.22852D+00 1.0000000 1 2 2 1 1 - 0.98744D-01 1.0000000 + 0.98744D-01 1.0000000 1 2 2 1 1 - 0.39444D-01 1.0000000 + 0.39444D-01 1.0000000 1 3 3 1 1 - 3.971000D+00 1.0000000 + 3.971000D+00 1.0000000 1 3 3 1 1 - 1.103000D+00 1.0000000 + 1.103000D+00 1.0000000 1 3 3 1 1 - 0.306000D+00 1.0000000 + 0.306000D+00 1.0000000 1 4 4 1 1 - 2.647000D+00 1.0000000 + 2.647000D+00 1.0000000 1 4 4 1 1 - 0.588000D+00 1.0000000 + 0.588000D+00 1.0000000 1 5 5 1 1 1.341000D+00 1.0000000 # TITANIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Ti pc-3 18 1 0 0 17 4 - 0.30885D+07 0.12198D-04 -0.24381D-05 0.67821D-06 0.41319D-06 - 0.46252D+06 0.94842D-04 -0.18973D-04 0.52671D-05 0.32097D-05 - 0.10525D+06 0.49876D-03 -0.99701D-04 0.27761D-04 0.16911D-04 - 0.29809D+05 0.21032D-02 -0.42159D-03 0.11695D-03 0.71277D-04 - 0.97243D+04 0.76188D-02 -0.15299D-02 0.42664D-03 0.25987D-03 - 0.35104D+04 0.24430D-01 -0.49643D-02 0.13776D-02 0.83985D-03 - 0.13691D+04 0.69687D-01 -0.14453D-01 0.40502D-02 0.24677D-02 - 0.56735D+03 0.17276D+00 -0.37910D-01 0.10591D-01 0.64647D-02 - 0.24634D+03 0.35012D+00 -0.85823D-01 0.24565D-01 0.14996D-01 - 0.11124D+03 0.50000D+00 -0.15382D+00 0.44482D-01 0.27300D-01 - 0.51549D+02 0.39298D+00 -0.17566D+00 0.55281D-01 0.34032D-01 - 0.23687D+02 0.98671D-01 0.29341D-01 -0.12967D-01 -0.78831D-02 - 0.10950D+02 -0.16629D-02 0.47570D+00 -0.20224D+00 -0.13077D+00 - 0.50563D+01 0.18672D-02 0.50000D+00 -0.32940D+00 -0.22462D+00 - 0.21869D+01 -0.10767D-02 0.10196D+00 0.57702D-01 0.44961D-01 - 0.10828D+01 0.63064D-03 -0.86467D-02 0.50000D+00 0.47848D+00 - 0.47707D+00 -0.24586D-03 0.26746D-02 0.32435D+00 0.50000D+00 + 0.30885D+07 0.12198D-04 -0.24381D-05 0.67821D-06 0.41319D-06 + 0.46252D+06 0.94842D-04 -0.18973D-04 0.52671D-05 0.32097D-05 + 0.10525D+06 0.49876D-03 -0.99701D-04 0.27761D-04 0.16911D-04 + 0.29809D+05 0.21032D-02 -0.42159D-03 0.11695D-03 0.71277D-04 + 0.97243D+04 0.76188D-02 -0.15299D-02 0.42664D-03 0.25987D-03 + 0.35104D+04 0.24430D-01 -0.49643D-02 0.13776D-02 0.83985D-03 + 0.13691D+04 0.69687D-01 -0.14453D-01 0.40502D-02 0.24677D-02 + 0.56735D+03 0.17276D+00 -0.37910D-01 0.10591D-01 0.64647D-02 + 0.24634D+03 0.35012D+00 -0.85823D-01 0.24565D-01 0.14996D-01 + 0.11124D+03 0.50000D+00 -0.15382D+00 0.44482D-01 0.27300D-01 + 0.51549D+02 0.39298D+00 -0.17566D+00 0.55281D-01 0.34032D-01 + 0.23687D+02 0.98671D-01 0.29341D-01 -0.12967D-01 -0.78831D-02 + 0.10950D+02 -0.16629D-02 0.47570D+00 -0.20224D+00 -0.13077D+00 + 0.50563D+01 0.18672D-02 0.50000D+00 -0.32940D+00 -0.22462D+00 + 0.21869D+01 -0.10767D-02 0.10196D+00 0.57702D-01 0.44961D-01 + 0.10828D+01 0.63064D-03 -0.86467D-02 0.50000D+00 0.47848D+00 + 0.47707D+00 -0.24586D-03 0.26746D-02 0.32435D+00 0.50000D+00 1 0 0 1 1 - 0.14167D+00 1.0000000 + 0.14167D+00 1.0000000 1 0 0 1 1 - 0.68055D-01 1.0000000 + 0.68055D-01 1.0000000 1 0 0 1 1 - 0.28083D-01 1.0000000 + 0.28083D-01 1.0000000 1 1 1 11 2 - 0.81077D+04 0.12019D-03 -0.33306D-04 - 0.19205D+04 0.10648D-02 -0.29174D-03 - 0.62280D+03 0.60625D-02 -0.16884D-02 - 0.23617D+03 0.26238D-01 -0.72769D-02 - 0.10049D+03 0.84330D-01 -0.24140D-01 - 0.45753D+02 0.21593D+00 -0.62796D-01 - 0.21873D+02 0.39570D+00 -0.12422D+00 - 0.10798D+02 0.50000D+00 -0.15605D+00 - 0.53329D+01 0.34885D+00 -0.80562D-01 - 0.26045D+01 0.89267D-01 0.24257D+00 - 0.12430D+01 0.16655D-02 0.50000D+00 + 0.81077D+04 0.12019D-03 -0.33306D-04 + 0.19205D+04 0.10648D-02 -0.29174D-03 + 0.62280D+03 0.60625D-02 -0.16884D-02 + 0.23617D+03 0.26238D-01 -0.72769D-02 + 0.10049D+03 0.84330D-01 -0.24140D-01 + 0.45753D+02 0.21593D+00 -0.62796D-01 + 0.21873D+02 0.39570D+00 -0.12422D+00 + 0.10798D+02 0.50000D+00 -0.15605D+00 + 0.53329D+01 0.34885D+00 -0.80562D-01 + 0.26045D+01 0.89267D-01 0.24257D+00 + 0.12430D+01 0.16655D-02 0.50000D+00 1 1 1 1 1 - 0.57357D+00 1.0000000 + 0.57357D+00 1.0000000 1 1 1 1 1 - 0.24913D+00 1.0000000 + 0.24913D+00 1.0000000 1 1 1 1 1 - 0.71000D-01 1.0000000 + 0.71000D-01 1.0000000 1 2 2 7 1 - 0.17542D+03 0.86142D-03 - 0.52202D+02 0.73079D-02 - 0.20282D+02 0.32009D-01 - 0.89689D+01 0.10046D+00 - 0.39602D+01 0.24980D+00 - 0.18269D+01 0.41424D+00 - 0.83414D+00 0.50000D+00 + 0.17542D+03 0.86142D-03 + 0.52202D+02 0.73079D-02 + 0.20282D+02 0.32009D-01 + 0.89689D+01 0.10046D+00 + 0.39602D+01 0.24980D+00 + 0.18269D+01 0.41424D+00 + 0.83414D+00 0.50000D+00 1 2 2 1 1 - 0.36979D+00 1.0000000 + 0.36979D+00 1.0000000 1 2 2 1 1 - 0.15730D+00 1.0000000 + 0.15730D+00 1.0000000 1 2 2 1 1 - 0.61494D-01 1.0000000 + 0.61494D-01 1.0000000 1 3 3 1 1 - 4.368000D+00 1.0000000 + 4.368000D+00 1.0000000 1 3 3 1 1 - 1.213000D+00 1.0000000 + 1.213000D+00 1.0000000 1 3 3 1 1 - 0.337000D+00 1.0000000 + 0.337000D+00 1.0000000 1 4 4 1 1 - 2.912000D+00 1.0000000 + 2.912000D+00 1.0000000 1 4 4 1 1 - 0.647000D+00 1.0000000 + 0.647000D+00 1.0000000 1 5 5 1 1 1.475000D+00 1.0000000 # VANADIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] V pc-3 18 1 0 0 17 4 - 0.34546D+07 0.11916D-04 -0.23533D-05 0.66812D-06 0.40372D-06 - 0.51731D+06 0.92650D-04 -0.18311D-04 0.51890D-05 0.31363D-05 - 0.11772D+06 0.48717D-03 -0.96232D-04 0.27346D-04 0.16522D-04 - 0.33343D+05 0.20546D-02 -0.40683D-03 0.11521D-03 0.69643D-04 - 0.10877D+05 0.74441D-02 -0.14771D-02 0.42036D-03 0.25397D-03 - 0.39264D+04 0.23884D-01 -0.47928D-02 0.13578D-02 0.82105D-03 - 0.15313D+04 0.68233D-01 -0.13977D-01 0.39968D-02 0.24154D-02 - 0.63452D+03 0.16972D+00 -0.36721D-01 0.10475D-01 0.63420D-02 - 0.27557D+03 0.34594D+00 -0.83546D-01 0.24397D-01 0.14773D-01 - 0.12452D+03 0.50000D+00 -0.15080D+00 0.44555D-01 0.27120D-01 - 0.57800D+02 0.40164D+00 -0.17608D+00 0.56465D-01 0.34484D-01 - 0.26765D+02 0.10604D+00 0.18961D-01 -0.93784D-02 -0.56098D-02 - 0.12352D+02 -0.76284D-03 0.46230D+00 -0.20086D+00 -0.12878D+00 - 0.57251D+01 0.17201D-02 0.50000D+00 -0.33468D+00 -0.22615D+00 - 0.25089D+01 -0.99147D-03 0.10567D+00 0.52380D-01 0.40738D-01 - 0.12273D+01 0.56803D-03 -0.75960D-02 0.50000D+00 0.47053D+00 - 0.53925D+00 -0.22430D-03 0.24862D-02 0.32603D+00 0.50000D+00 + 0.34546D+07 0.11916D-04 -0.23533D-05 0.66812D-06 0.40372D-06 + 0.51731D+06 0.92650D-04 -0.18311D-04 0.51890D-05 0.31363D-05 + 0.11772D+06 0.48717D-03 -0.96232D-04 0.27346D-04 0.16522D-04 + 0.33343D+05 0.20546D-02 -0.40683D-03 0.11521D-03 0.69643D-04 + 0.10877D+05 0.74441D-02 -0.14771D-02 0.42036D-03 0.25397D-03 + 0.39264D+04 0.23884D-01 -0.47928D-02 0.13578D-02 0.82105D-03 + 0.15313D+04 0.68233D-01 -0.13977D-01 0.39968D-02 0.24154D-02 + 0.63452D+03 0.16972D+00 -0.36721D-01 0.10475D-01 0.63420D-02 + 0.27557D+03 0.34594D+00 -0.83546D-01 0.24397D-01 0.14773D-01 + 0.12452D+03 0.50000D+00 -0.15080D+00 0.44555D-01 0.27120D-01 + 0.57800D+02 0.40164D+00 -0.17608D+00 0.56465D-01 0.34484D-01 + 0.26765D+02 0.10604D+00 0.18961D-01 -0.93784D-02 -0.56098D-02 + 0.12352D+02 -0.76284D-03 0.46230D+00 -0.20086D+00 -0.12878D+00 + 0.57251D+01 0.17201D-02 0.50000D+00 -0.33468D+00 -0.22615D+00 + 0.25089D+01 -0.99147D-03 0.10567D+00 0.52380D-01 0.40738D-01 + 0.12273D+01 0.56803D-03 -0.75960D-02 0.50000D+00 0.47053D+00 + 0.53925D+00 -0.22430D-03 0.24862D-02 0.32603D+00 0.50000D+00 1 0 0 1 1 - 0.16398D+00 1.0000000 + 0.16398D+00 1.0000000 1 0 0 1 1 - 0.75963D-01 1.0000000 + 0.75963D-01 1.0000000 1 0 0 1 1 - 0.30570D-01 1.0000000 + 0.30570D-01 1.0000000 1 1 1 11 2 - 0.91030D+04 0.11621D-03 -0.32597D-04 - 0.21558D+04 0.10302D-02 -0.28618D-03 - 0.69916D+03 0.58744D-02 -0.16560D-02 - 0.26537D+03 0.25441D-01 -0.71543D-02 - 0.11299D+03 0.82348D-01 -0.23862D-01 - 0.51446D+02 0.21262D+00 -0.62766D-01 - 0.24598D+02 0.39384D+00 -0.12520D+00 - 0.12157D+02 0.50000D+00 -0.15901D+00 - 0.60245D+01 0.35011D+00 -0.81156D-01 - 0.29557D+01 0.90081D-01 0.24438D+00 - 0.14111D+01 0.19197D-02 0.50000D+00 + 0.91030D+04 0.11621D-03 -0.32597D-04 + 0.21558D+04 0.10302D-02 -0.28618D-03 + 0.69916D+03 0.58744D-02 -0.16560D-02 + 0.26537D+03 0.25441D-01 -0.71543D-02 + 0.11299D+03 0.82348D-01 -0.23862D-01 + 0.51446D+02 0.21262D+00 -0.62766D-01 + 0.24598D+02 0.39384D+00 -0.12520D+00 + 0.12157D+02 0.50000D+00 -0.15901D+00 + 0.60245D+01 0.35011D+00 -0.81156D-01 + 0.29557D+01 0.90081D-01 0.24438D+00 + 0.14111D+01 0.19197D-02 0.50000D+00 1 1 1 1 1 - 0.65058D+00 1.0000000 + 0.65058D+00 1.0000000 1 1 1 1 1 - 0.28219D+00 1.0000000 + 0.28219D+00 1.0000000 1 1 1 1 1 - 0.81000D-01 1.0000000 + 0.81000D-01 1.0000000 1 2 2 7 1 - 0.20661D+03 0.81491D-03 - 0.61670D+02 0.69690D-02 - 0.24028D+02 0.31300D-01 - 0.10576D+02 0.10153D+00 - 0.46823D+01 0.25206D+00 - 0.21713D+01 0.41796D+00 - 0.99731D+00 0.50000D+00 + 0.20661D+03 0.81491D-03 + 0.61670D+02 0.69690D-02 + 0.24028D+02 0.31300D-01 + 0.10576D+02 0.10153D+00 + 0.46823D+01 0.25206D+00 + 0.21713D+01 0.41796D+00 + 0.99731D+00 0.50000D+00 1 2 2 1 1 - 0.44516D+00 1.0000000 + 0.44516D+00 1.0000000 1 2 2 1 1 - 0.18977D+00 1.0000000 + 0.18977D+00 1.0000000 1 2 2 1 1 - 0.73987D-01 1.0000000 + 0.73987D-01 1.0000000 1 3 3 1 1 - 4.804000D+00 1.0000000 + 4.804000D+00 1.0000000 1 3 3 1 1 - 1.335000D+00 1.0000000 + 1.335000D+00 1.0000000 1 3 3 1 1 - 0.371000D+00 1.0000000 + 0.371000D+00 1.0000000 1 4 4 1 1 - 3.203000D+00 1.0000000 + 3.203000D+00 1.0000000 1 4 4 1 1 - 0.712000D+00 1.0000000 + 0.712000D+00 1.0000000 1 5 5 1 1 1.623000D+00 1.0000000 # CHROMIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Cr pc-3 18 1 0 0 17 4 - 0.38062D+07 0.11791D-04 -0.23175D-05 0.66614D-06 0.40252D-06 - 0.56978D+06 0.91708D-04 -0.18035D-04 0.51754D-05 0.31281D-05 - 0.12968D+06 0.48204D-03 -0.94764D-04 0.27261D-04 0.16471D-04 - 0.36746D+05 0.20312D-02 -0.40019D-03 0.11477D-03 0.69378D-04 - 0.11992D+05 0.73583D-02 -0.14532D-02 0.41861D-03 0.25291D-03 - 0.43299D+04 0.23607D-01 -0.47129D-02 0.13523D-02 0.81774D-03 - 0.16892D+04 0.67459D-01 -0.13751D-01 0.39799D-02 0.24051D-02 - 0.70025D+03 0.16804D+00 -0.36146D-01 0.10446D-01 0.63243D-02 - 0.30430D+03 0.34353D+00 -0.82451D-01 0.24369D-01 0.14756D-01 - 0.13763D+03 0.50000D+00 -0.14947D+00 0.44774D-01 0.27255D-01 - 0.63984D+02 0.40692D+00 -0.17674D+00 0.57326D-01 0.35010D-01 - 0.29776D+02 0.11078D+00 0.13033D-01 -0.72192D-02 -0.42702D-02 - 0.13758D+02 -0.17026D-03 0.45486D+00 -0.20080D+00 -0.12875D+00 - 0.64010D+01 0.16314D-02 0.50000D+00 -0.33833D+00 -0.22836D+00 - 0.28345D+01 -0.93404D-03 0.10774D+00 0.52206D-01 0.40720D-01 - 0.13701D+01 0.52354D-03 -0.66659D-02 0.50000D+00 0.46750D+00 - 0.60066D+00 -0.20853D-03 0.22903D-02 0.32477D+00 0.50000D+00 + 0.38062D+07 0.11791D-04 -0.23175D-05 0.66614D-06 0.40252D-06 + 0.56978D+06 0.91708D-04 -0.18035D-04 0.51754D-05 0.31281D-05 + 0.12968D+06 0.48204D-03 -0.94764D-04 0.27261D-04 0.16471D-04 + 0.36746D+05 0.20312D-02 -0.40019D-03 0.11477D-03 0.69378D-04 + 0.11992D+05 0.73583D-02 -0.14532D-02 0.41861D-03 0.25291D-03 + 0.43299D+04 0.23607D-01 -0.47129D-02 0.13523D-02 0.81774D-03 + 0.16892D+04 0.67459D-01 -0.13751D-01 0.39799D-02 0.24051D-02 + 0.70025D+03 0.16804D+00 -0.36146D-01 0.10446D-01 0.63243D-02 + 0.30430D+03 0.34353D+00 -0.82451D-01 0.24369D-01 0.14756D-01 + 0.13763D+03 0.50000D+00 -0.14947D+00 0.44774D-01 0.27255D-01 + 0.63984D+02 0.40692D+00 -0.17674D+00 0.57326D-01 0.35010D-01 + 0.29776D+02 0.11078D+00 0.13033D-01 -0.72192D-02 -0.42702D-02 + 0.13758D+02 -0.17026D-03 0.45486D+00 -0.20080D+00 -0.12875D+00 + 0.64010D+01 0.16314D-02 0.50000D+00 -0.33833D+00 -0.22836D+00 + 0.28345D+01 -0.93404D-03 0.10774D+00 0.52206D-01 0.40720D-01 + 0.13701D+01 0.52354D-03 -0.66659D-02 0.50000D+00 0.46750D+00 + 0.60066D+00 -0.20853D-03 0.22903D-02 0.32477D+00 0.50000D+00 1 0 0 1 1 - 0.18525D+00 1.0000000 + 0.18525D+00 1.0000000 1 0 0 1 1 - 0.83011D-01 1.0000000 + 0.83011D-01 1.0000000 1 0 0 1 1 - 0.32758D-01 1.0000000 + 0.32758D-01 1.0000000 1 1 1 11 2 - 0.10099D+05 0.11389D-03 -0.32241D-04 - 0.23923D+04 0.10092D-02 -0.28341D-03 - 0.77610D+03 0.57593D-02 -0.16387D-02 - 0.29478D+03 0.24959D-01 -0.70972D-02 - 0.12558D+03 0.81220D-01 -0.23759D-01 - 0.57192D+02 0.21083D+00 -0.63007D-01 - 0.27355D+02 0.39351D+00 -0.12634D+00 - 0.13536D+02 0.50000D+00 -0.16146D+00 - 0.67298D+01 0.34965D+00 -0.80464D-01 - 0.33168D+01 0.89890D-01 0.24715D+00 - 0.15834D+01 0.21226D-02 0.50000D+00 + 0.10099D+05 0.11389D-03 -0.32241D-04 + 0.23923D+04 0.10092D-02 -0.28341D-03 + 0.77610D+03 0.57593D-02 -0.16387D-02 + 0.29478D+03 0.24959D-01 -0.70972D-02 + 0.12558D+03 0.81220D-01 -0.23759D-01 + 0.57192D+02 0.21083D+00 -0.63007D-01 + 0.27355D+02 0.39351D+00 -0.12634D+00 + 0.13536D+02 0.50000D+00 -0.16146D+00 + 0.67298D+01 0.34965D+00 -0.80464D-01 + 0.33168D+01 0.89890D-01 0.24715D+00 + 0.15834D+01 0.21226D-02 0.50000D+00 1 1 1 1 1 - 0.72906D+00 1.0000000 + 0.72906D+00 1.0000000 1 1 1 1 1 - 0.31575D+00 1.0000000 + 0.31575D+00 1.0000000 1 1 1 1 1 - 0.90000D-01 1.0000000 + 0.90000D-01 1.0000000 1 2 2 7 1 - 0.22930D+03 0.85079D-03 - 0.68440D+02 0.73318D-02 - 0.26605D+02 0.33370D-01 - 0.11737D+02 0.10680D+00 - 0.52469D+01 0.26150D+00 - 0.24447D+01 0.42569D+00 - 0.11263D+01 0.50000D+00 + 0.22930D+03 0.85079D-03 + 0.68440D+02 0.73318D-02 + 0.26605D+02 0.33370D-01 + 0.11737D+02 0.10680D+00 + 0.52469D+01 0.26150D+00 + 0.24447D+01 0.42569D+00 + 0.11263D+01 0.50000D+00 1 2 2 1 1 - 0.50320D+00 1.0000000 + 0.50320D+00 1.0000000 1 2 2 1 1 - 0.21363D+00 1.0000000 + 0.21363D+00 1.0000000 1 2 2 1 1 - 0.82645D-01 1.0000000 + 0.82645D-01 1.0000000 1 3 3 1 1 - 5.285000D+00 1.0000000 + 5.285000D+00 1.0000000 1 3 3 1 1 - 1.468000D+00 1.0000000 + 1.468000D+00 1.0000000 1 3 3 1 1 - 0.408000D+00 1.0000000 + 0.408000D+00 1.0000000 1 4 4 1 1 - 3.523000D+00 1.0000000 + 3.523000D+00 1.0000000 1 4 4 1 1 - 0.783000D+00 1.0000000 + 0.783000D+00 1.0000000 1 5 5 1 1 1.785000D+00 1.0000000 # MANGANESE (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Mn pc-3 18 1 0 0 17 4 - 0.42472D+07 0.11432D-04 -0.22316D-05 0.64960D-06 0.39174D-06 - 0.63549D+06 0.89014D-04 -0.17384D-04 0.50527D-05 0.30479D-05 - 0.14446D+06 0.46879D-03 -0.91539D-04 0.26666D-04 0.16078D-04 - 0.40876D+05 0.19792D-02 -0.38721D-03 0.11249D-03 0.67863D-04 - 0.13327D+05 0.71761D-02 -0.14076D-02 0.41057D-03 0.24754D-03 - 0.48077D+04 0.23079D-01 -0.45736D-02 0.13295D-02 0.80234D-03 - 0.18728D+04 0.66162D-01 -0.13390D-01 0.39235D-02 0.23662D-02 - 0.77555D+03 0.16537D+00 -0.35266D-01 0.10326D-01 0.62396D-02 - 0.33684D+03 0.33998D+00 -0.80846D-01 0.24187D-01 0.14615D-01 - 0.15231D+03 0.50000D+00 -0.14754D+00 0.44800D-01 0.27219D-01 - 0.70843D+02 0.41386D+00 -0.17745D+00 0.58192D-01 0.35458D-01 - 0.33105D+02 0.11674D+00 0.61164D-02 -0.46186D-02 -0.26360D-02 - 0.15273D+02 0.56331D-03 0.44641D+00 -0.20008D+00 -0.12803D+00 - 0.71247D+01 0.15186D-02 0.50000D+00 -0.34153D+00 -0.22966D+00 - 0.31782D+01 -0.86991D-03 0.10989D+00 0.50744D-01 0.39216D-01 - 0.15202D+01 0.47875D-03 -0.59685D-02 0.50000D+00 0.46437D+00 - 0.66397D+00 -0.19132D-03 0.21431D-02 0.32445D+00 0.50000D+00 + 0.42472D+07 0.11432D-04 -0.22316D-05 0.64960D-06 0.39174D-06 + 0.63549D+06 0.89014D-04 -0.17384D-04 0.50527D-05 0.30479D-05 + 0.14446D+06 0.46879D-03 -0.91539D-04 0.26666D-04 0.16078D-04 + 0.40876D+05 0.19792D-02 -0.38721D-03 0.11249D-03 0.67863D-04 + 0.13327D+05 0.71761D-02 -0.14076D-02 0.41057D-03 0.24754D-03 + 0.48077D+04 0.23079D-01 -0.45736D-02 0.13295D-02 0.80234D-03 + 0.18728D+04 0.66162D-01 -0.13390D-01 0.39235D-02 0.23662D-02 + 0.77555D+03 0.16537D+00 -0.35266D-01 0.10326D-01 0.62396D-02 + 0.33684D+03 0.33998D+00 -0.80846D-01 0.24187D-01 0.14615D-01 + 0.15231D+03 0.50000D+00 -0.14754D+00 0.44800D-01 0.27219D-01 + 0.70843D+02 0.41386D+00 -0.17745D+00 0.58192D-01 0.35458D-01 + 0.33105D+02 0.11674D+00 0.61164D-02 -0.46186D-02 -0.26360D-02 + 0.15273D+02 0.56331D-03 0.44641D+00 -0.20008D+00 -0.12803D+00 + 0.71247D+01 0.15186D-02 0.50000D+00 -0.34153D+00 -0.22966D+00 + 0.31782D+01 -0.86991D-03 0.10989D+00 0.50744D-01 0.39216D-01 + 0.15202D+01 0.47875D-03 -0.59685D-02 0.50000D+00 0.46437D+00 + 0.66397D+00 -0.19132D-03 0.21431D-02 0.32445D+00 0.50000D+00 1 0 0 1 1 - 0.20535D+00 1.0000000 + 0.20535D+00 1.0000000 1 0 0 1 1 - 0.89815D-01 1.0000000 + 0.89815D-01 1.0000000 1 0 0 1 1 - 0.34836D-01 1.0000000 + 0.34836D-01 1.0000000 1 1 1 11 2 - 0.11175D+05 0.11115D-03 -0.31753D-04 - 0.26488D+04 0.98407D-03 -0.27932D-03 - 0.85951D+03 0.56239D-02 -0.16149D-02 - 0.32660D+03 0.24402D-01 -0.70140D-02 - 0.13915D+03 0.79878D-01 -0.23583D-01 - 0.63355D+02 0.20872D+00 -0.63114D-01 - 0.30289D+02 0.39299D+00 -0.12737D+00 - 0.14988D+02 0.50000D+00 -0.16388D+00 - 0.74675D+01 0.34902D+00 -0.79445D-01 - 0.36886D+01 0.89348D-01 0.25039D+00 - 0.17603D+01 0.21584D-02 0.50000D+00 + 0.11175D+05 0.11115D-03 -0.31753D-04 + 0.26488D+04 0.98407D-03 -0.27932D-03 + 0.85951D+03 0.56239D-02 -0.16149D-02 + 0.32660D+03 0.24402D-01 -0.70140D-02 + 0.13915D+03 0.79878D-01 -0.23583D-01 + 0.63355D+02 0.20872D+00 -0.63114D-01 + 0.30289D+02 0.39299D+00 -0.12737D+00 + 0.14988D+02 0.50000D+00 -0.16388D+00 + 0.74675D+01 0.34902D+00 -0.79445D-01 + 0.36886D+01 0.89348D-01 0.25039D+00 + 0.17603D+01 0.21584D-02 0.50000D+00 1 1 1 1 1 - 0.80955D+00 1.0000000 + 0.80955D+00 1.0000000 1 1 1 1 1 - 0.34987D+00 1.0000000 + 0.34987D+00 1.0000000 1 1 1 1 1 - 0.10000D+00 1.0000000 + 0.10000D+00 1.0000000 1 2 2 7 1 - 0.26065D+03 0.83078D-03 - 0.78074D+02 0.71829D-02 - 0.30399D+02 0.33234D-01 - 0.13402D+02 0.10779D+00 - 0.60196D+01 0.26354D+00 - 0.28178D+01 0.42856D+00 - 0.13050D+01 0.50000D+00 + 0.26065D+03 0.83078D-03 + 0.78074D+02 0.71829D-02 + 0.30399D+02 0.33234D-01 + 0.13402D+02 0.10779D+00 + 0.60196D+01 0.26354D+00 + 0.28178D+01 0.42856D+00 + 0.13050D+01 0.50000D+00 1 2 2 1 1 - 0.58711D+00 1.0000000 + 0.58711D+00 1.0000000 1 2 2 1 1 - 0.25066D+00 1.0000000 + 0.25066D+00 1.0000000 1 2 2 1 1 - 0.97262D-01 1.0000000 + 0.97262D-01 1.0000000 1 3 3 1 1 - 5.813000D+00 1.0000000 + 5.813000D+00 1.0000000 1 3 3 1 1 - 1.615000D+00 1.0000000 + 1.615000D+00 1.0000000 1 3 3 1 1 - 0.449000D+00 1.0000000 + 0.449000D+00 1.0000000 1 4 4 1 1 - 3.876000D+00 1.0000000 + 3.876000D+00 1.0000000 1 4 4 1 1 - 0.861000D+00 1.0000000 + 0.861000D+00 1.0000000 1 5 5 1 1 1.964000D+00 1.0000000 # IRON (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Fe pc-3 18 1 0 0 17 4 - 0.46579D+07 0.11285D-04 -0.21892D-05 0.63973D-06 0.39301D-06 - 0.69747D+06 0.87756D-04 -0.17030D-04 0.49697D-05 0.30538D-05 - 0.15869D+06 0.46164D-03 -0.89589D-04 0.26197D-04 0.16092D-04 - 0.44914D+05 0.19505D-02 -0.37915D-03 0.11059D-03 0.67965D-04 - 0.14630D+05 0.70858D-02 -0.13814D-02 0.40443D-03 0.24841D-03 - 0.52730D+04 0.22806D-01 -0.44898D-02 0.13105D-02 0.80565D-03 - 0.20540D+04 0.65386D-01 -0.13148D-01 0.38670D-02 0.23759D-02 - 0.85096D+03 0.16361D+00 -0.34635D-01 0.10184D-01 0.62686D-02 - 0.36988D+03 0.33736D+00 -0.79592D-01 0.23898D-01 0.14713D-01 - 0.16739D+03 0.50000D+00 -0.14594D+00 0.44519D-01 0.27551D-01 - 0.77952D+02 0.41976D+00 -0.17795D+00 0.58528D-01 0.36343D-01 - 0.36582D+02 0.12211D+00 0.33253D-03 -0.24304D-02 -0.13318D-02 - 0.16851D+02 0.13315D-02 0.43968D+00 -0.19822D+00 -0.12921D+00 - 0.78782D+01 0.13711D-02 0.50000D+00 -0.34242D+00 -0.23442D+00 - 0.35376D+01 -0.78210D-03 0.11152D+00 0.50585D-01 0.39639D-01 - 0.16708D+01 0.41797D-03 -0.52378D-02 0.50000D+00 0.47386D+00 - 0.72574D+00 -0.16356D-03 0.19290D-02 0.31887D+00 0.50000D+00 + 0.46579D+07 0.11285D-04 -0.21892D-05 0.63973D-06 0.39301D-06 + 0.69747D+06 0.87756D-04 -0.17030D-04 0.49697D-05 0.30538D-05 + 0.15869D+06 0.46164D-03 -0.89589D-04 0.26197D-04 0.16092D-04 + 0.44914D+05 0.19505D-02 -0.37915D-03 0.11059D-03 0.67965D-04 + 0.14630D+05 0.70858D-02 -0.13814D-02 0.40443D-03 0.24841D-03 + 0.52730D+04 0.22806D-01 -0.44898D-02 0.13105D-02 0.80565D-03 + 0.20540D+04 0.65386D-01 -0.13148D-01 0.38670D-02 0.23759D-02 + 0.85096D+03 0.16361D+00 -0.34635D-01 0.10184D-01 0.62686D-02 + 0.36988D+03 0.33736D+00 -0.79592D-01 0.23898D-01 0.14713D-01 + 0.16739D+03 0.50000D+00 -0.14594D+00 0.44519D-01 0.27551D-01 + 0.77952D+02 0.41976D+00 -0.17795D+00 0.58528D-01 0.36343D-01 + 0.36582D+02 0.12211D+00 0.33253D-03 -0.24304D-02 -0.13318D-02 + 0.16851D+02 0.13315D-02 0.43968D+00 -0.19822D+00 -0.12921D+00 + 0.78782D+01 0.13711D-02 0.50000D+00 -0.34242D+00 -0.23442D+00 + 0.35376D+01 -0.78210D-03 0.11152D+00 0.50585D-01 0.39639D-01 + 0.16708D+01 0.41797D-03 -0.52378D-02 0.50000D+00 0.47386D+00 + 0.72574D+00 -0.16356D-03 0.19290D-02 0.31887D+00 0.50000D+00 1 0 0 1 1 - 0.21232D+00 1.0000000 + 0.21232D+00 1.0000000 1 0 0 1 1 - 0.94208D-01 1.0000000 + 0.94208D-01 1.0000000 1 0 0 1 1 - 0.36855D-01 1.0000000 + 0.36855D-01 1.0000000 1 1 1 11 2 - 0.12322D+05 0.10869D-03 -0.31235D-04 - 0.29157D+04 0.96565D-03 -0.27612D-03 - 0.94518D+03 0.55296D-02 -0.15974D-02 - 0.35928D+03 0.24005D-01 -0.69520D-02 - 0.15310D+03 0.78959D-01 -0.23455D-01 - 0.69704D+02 0.20734D+00 -0.63225D-01 - 0.33329D+02 0.39266D+00 -0.12812D+00 - 0.16509D+02 0.50000D+00 -0.16561D+00 - 0.82446D+01 0.34861D+00 -0.78752D-01 - 0.40855D+01 0.89090D-01 0.25262D+00 - 0.19480D+01 0.22845D-02 0.50000D+00 + 0.12322D+05 0.10869D-03 -0.31235D-04 + 0.29157D+04 0.96565D-03 -0.27612D-03 + 0.94518D+03 0.55296D-02 -0.15974D-02 + 0.35928D+03 0.24005D-01 -0.69520D-02 + 0.15310D+03 0.78959D-01 -0.23455D-01 + 0.69704D+02 0.20734D+00 -0.63225D-01 + 0.33329D+02 0.39266D+00 -0.12812D+00 + 0.16509D+02 0.50000D+00 -0.16561D+00 + 0.82446D+01 0.34861D+00 -0.78752D-01 + 0.40855D+01 0.89090D-01 0.25262D+00 + 0.19480D+01 0.22845D-02 0.50000D+00 1 1 1 1 1 - 0.89703D+00 1.0000000 + 0.89703D+00 1.0000000 1 1 1 1 1 - 0.38847D+00 1.0000000 + 0.38847D+00 1.0000000 1 1 1 1 1 - 0.11100D+00 1.0000000 + 0.11100D+00 1.0000000 1 2 2 7 1 - 0.27056D+03 0.96255D-03 - 0.80792D+02 0.83663D-02 - 0.31257D+02 0.38793D-01 - 0.13809D+02 0.12076D+00 - 0.62555D+01 0.28593D+00 - 0.29228D+01 0.44482D+00 - 0.13442D+01 0.50000D+00 + 0.27056D+03 0.96255D-03 + 0.80792D+02 0.83663D-02 + 0.31257D+02 0.38793D-01 + 0.13809D+02 0.12076D+00 + 0.62555D+01 0.28593D+00 + 0.29228D+01 0.44482D+00 + 0.13442D+01 0.50000D+00 1 2 2 1 1 - 0.59678D+00 1.0000000 + 0.59678D+00 1.0000000 1 2 2 1 1 - 0.25050D+00 1.0000000 + 0.25050D+00 1.0000000 1 2 2 1 1 - 0.95029D-01 1.0000000 + 0.95029D-01 1.0000000 1 3 3 1 1 - 6.395000D+00 1.0000000 + 6.395000D+00 1.0000000 1 3 3 1 1 - 1.776000D+00 1.0000000 + 1.776000D+00 1.0000000 1 3 3 1 1 - 0.493000D+00 1.0000000 + 0.493000D+00 1.0000000 1 4 4 1 1 - 4.263000D+00 1.0000000 + 4.263000D+00 1.0000000 1 4 4 1 1 - 0.947000D+00 1.0000000 + 0.947000D+00 1.0000000 1 5 5 1 1 2.160000D+00 1.0000000 # COBALT (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Co pc-3 18 1 0 0 17 4 - 0.50257D+07 0.11288D-04 -0.21986D-05 0.64103D-06 0.40268D-06 - 0.75244D+06 0.87824D-04 -0.17111D-04 0.49828D-05 0.31311D-05 - 0.17115D+06 0.46203D-03 -0.90019D-04 0.26263D-04 0.16495D-04 - 0.48472D+05 0.19486D-02 -0.38028D-03 0.11070D-03 0.69574D-04 - 0.15808D+05 0.70687D-02 -0.13835D-02 0.40410D-03 0.25379D-03 - 0.57020D+04 0.22739D-01 -0.44942D-02 0.13093D-02 0.82320D-03 - 0.22224D+04 0.65166D-01 -0.13157D-01 0.38601D-02 0.24248D-02 - 0.92103D+03 0.16318D+00 -0.34679D-01 0.10181D-01 0.64090D-02 - 0.40035D+03 0.33689D+00 -0.79803D-01 0.23905D-01 0.15046D-01 - 0.18121D+03 0.50000D+00 -0.14657D+00 0.44677D-01 0.28284D-01 - 0.84447D+02 0.42056D+00 -0.17893D+00 0.58724D-01 0.37266D-01 - 0.39693D+02 0.12293D+00 -0.41628D-03 -0.20729D-02 -0.10728D-02 - 0.18365D+02 0.14643D-02 0.43926D+00 -0.19859D+00 -0.13256D+00 - 0.86147D+01 0.13530D-02 0.50000D+00 -0.34227D+00 -0.23913D+00 - 0.38904D+01 -0.75360D-03 0.11158D+00 0.55104D-01 0.43273D-01 - 0.18174D+01 0.38959D-03 -0.46480D-02 0.50000D+00 0.48612D+00 - 0.78574D+00 -0.14867D-03 0.17325D-02 0.31219D+00 0.50000D+00 + 0.50257D+07 0.11288D-04 -0.21986D-05 0.64103D-06 0.40268D-06 + 0.75244D+06 0.87824D-04 -0.17111D-04 0.49828D-05 0.31311D-05 + 0.17115D+06 0.46203D-03 -0.90019D-04 0.26263D-04 0.16495D-04 + 0.48472D+05 0.19486D-02 -0.38028D-03 0.11070D-03 0.69574D-04 + 0.15808D+05 0.70687D-02 -0.13835D-02 0.40410D-03 0.25379D-03 + 0.57020D+04 0.22739D-01 -0.44942D-02 0.13093D-02 0.82320D-03 + 0.22224D+04 0.65166D-01 -0.13157D-01 0.38601D-02 0.24248D-02 + 0.92103D+03 0.16318D+00 -0.34679D-01 0.10181D-01 0.64090D-02 + 0.40035D+03 0.33689D+00 -0.79803D-01 0.23905D-01 0.15046D-01 + 0.18121D+03 0.50000D+00 -0.14657D+00 0.44677D-01 0.28284D-01 + 0.84447D+02 0.42056D+00 -0.17893D+00 0.58724D-01 0.37266D-01 + 0.39693D+02 0.12293D+00 -0.41628D-03 -0.20729D-02 -0.10728D-02 + 0.18365D+02 0.14643D-02 0.43926D+00 -0.19859D+00 -0.13256D+00 + 0.86147D+01 0.13530D-02 0.50000D+00 -0.34227D+00 -0.23913D+00 + 0.38904D+01 -0.75360D-03 0.11158D+00 0.55104D-01 0.43273D-01 + 0.18174D+01 0.38959D-03 -0.46480D-02 0.50000D+00 0.48612D+00 + 0.78574D+00 -0.14867D-03 0.17325D-02 0.31219D+00 0.50000D+00 1 0 0 1 1 - 0.21739D+00 1.0000000 + 0.21739D+00 1.0000000 1 0 0 1 1 - 0.96783D-01 1.0000000 + 0.96783D-01 1.0000000 1 0 0 1 1 - 0.38260D-01 1.0000000 + 0.38260D-01 1.0000000 1 1 1 11 2 - 0.13773D+05 0.10266D-03 -0.29771D-04 - 0.32630D+04 0.91058D-03 -0.26289D-03 - 0.10584D+04 0.52222D-02 -0.15222D-02 - 0.40245D+03 0.22737D-01 -0.66473D-02 - 0.17143D+03 0.75574D-01 -0.22641D-01 - 0.77938D+02 0.20085D+00 -0.61822D-01 - 0.37233D+02 0.38631D+00 -0.12704D+00 - 0.18424D+02 0.50000D+00 -0.16786D+00 - 0.91941D+01 0.35456D+00 -0.82539D-01 - 0.45487D+01 0.92170D-01 0.24923D+00 - 0.21658D+01 0.24176D-02 0.50000D+00 + 0.13773D+05 0.10266D-03 -0.29771D-04 + 0.32630D+04 0.91058D-03 -0.26289D-03 + 0.10584D+04 0.52222D-02 -0.15222D-02 + 0.40245D+03 0.22737D-01 -0.66473D-02 + 0.17143D+03 0.75574D-01 -0.22641D-01 + 0.77938D+02 0.20085D+00 -0.61822D-01 + 0.37233D+02 0.38631D+00 -0.12704D+00 + 0.18424D+02 0.50000D+00 -0.16786D+00 + 0.91941D+01 0.35456D+00 -0.82539D-01 + 0.45487D+01 0.92170D-01 0.24923D+00 + 0.21658D+01 0.24176D-02 0.50000D+00 1 1 1 1 1 - 0.99561D+00 1.0000000 + 0.99561D+00 1.0000000 1 1 1 1 1 - 0.43036D+00 1.0000000 + 0.43036D+00 1.0000000 1 1 1 1 1 - 0.12300D+00 1.0000000 + 0.12300D+00 1.0000000 1 2 2 7 1 - 0.30844D+03 0.90560D-03 - 0.92330D+02 0.78994D-02 - 0.35867D+02 0.37096D-01 - 0.15802D+02 0.11928D+00 - 0.71451D+01 0.28397D+00 - 0.33436D+01 0.44411D+00 - 0.15405D+01 0.50000D+00 + 0.30844D+03 0.90560D-03 + 0.92330D+02 0.78994D-02 + 0.35867D+02 0.37096D-01 + 0.15802D+02 0.11928D+00 + 0.71451D+01 0.28397D+00 + 0.33436D+01 0.44411D+00 + 0.15405D+01 0.50000D+00 1 2 2 1 1 - 0.68406D+00 1.0000000 + 0.68406D+00 1.0000000 1 2 2 1 1 - 0.28699D+00 1.0000000 + 0.28699D+00 1.0000000 1 2 2 1 1 - 0.10879D+00 1.0000000 + 0.10879D+00 1.0000000 1 3 3 1 1 - 7.034000D+00 1.0000000 + 7.034000D+00 1.0000000 1 3 3 1 1 - 1.954000D+00 1.0000000 + 1.954000D+00 1.0000000 1 3 3 1 1 - 0.543000D+00 1.0000000 + 0.543000D+00 1.0000000 1 4 4 1 1 - 4.689000D+00 1.0000000 + 4.689000D+00 1.0000000 1 4 4 1 1 - 1.042000D+00 1.0000000 + 1.042000D+00 1.0000000 1 5 5 1 1 2.376000D+00 1.0000000 # NICKEL (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Ni pc-3 18 1 0 0 17 4 - 0.54837D+07 0.11138D-04 -0.21545D-05 0.63274D-06 0.40011D-06 - 0.82061D+06 0.86698D-04 -0.16773D-04 0.49205D-05 0.31127D-05 - 0.18663D+06 0.45620D-03 -0.88276D-04 0.25940D-04 0.16401D-04 - 0.52841D+05 0.19249D-02 -0.37300D-03 0.10939D-03 0.69211D-04 - 0.17236D+05 0.69769D-02 -0.13562D-02 0.39897D-03 0.25222D-03 - 0.62223D+04 0.22417D-01 -0.43984D-02 0.12910D-02 0.81715D-03 - 0.24271D+04 0.64264D-01 -0.12882D-01 0.38065D-02 0.24068D-02 - 0.10062D+04 0.16123D+00 -0.33984D-01 0.10052D-01 0.63711D-02 - 0.43752D+03 0.33416D+00 -0.78459D-01 0.23666D-01 0.14992D-01 - 0.19811D+03 0.50000D+00 -0.14482D+00 0.44488D-01 0.28359D-01 - 0.92400D+02 0.42653D+00 -0.17923D+00 0.59182D-01 0.37787D-01 - 0.43592D+02 0.12860D+00 -0.61765D-02 0.13098D-03 0.39147D-03 - 0.20119D+02 0.22775D-02 0.43230D+00 -0.19707D+00 -0.13251D+00 - 0.94519D+01 0.12120D-02 0.50000D+00 -0.34396D+00 -0.24135D+00 - 0.42943D+01 -0.68143D-03 0.11345D+00 0.52925D-01 0.41150D-01 - 0.19867D+01 0.34463D-03 -0.39613D-02 0.50000D+00 0.48854D+00 - 0.85448D+00 -0.12928D-03 0.15409D-02 0.31147D+00 0.50000D+00 + 0.54837D+07 0.11138D-04 -0.21545D-05 0.63274D-06 0.40011D-06 + 0.82061D+06 0.86698D-04 -0.16773D-04 0.49205D-05 0.31127D-05 + 0.18663D+06 0.45620D-03 -0.88276D-04 0.25940D-04 0.16401D-04 + 0.52841D+05 0.19249D-02 -0.37300D-03 0.10939D-03 0.69211D-04 + 0.17236D+05 0.69769D-02 -0.13562D-02 0.39897D-03 0.25222D-03 + 0.62223D+04 0.22417D-01 -0.43984D-02 0.12910D-02 0.81715D-03 + 0.24271D+04 0.64264D-01 -0.12882D-01 0.38065D-02 0.24068D-02 + 0.10062D+04 0.16123D+00 -0.33984D-01 0.10052D-01 0.63711D-02 + 0.43752D+03 0.33416D+00 -0.78459D-01 0.23666D-01 0.14992D-01 + 0.19811D+03 0.50000D+00 -0.14482D+00 0.44488D-01 0.28359D-01 + 0.92400D+02 0.42653D+00 -0.17923D+00 0.59182D-01 0.37787D-01 + 0.43592D+02 0.12860D+00 -0.61765D-02 0.13098D-03 0.39147D-03 + 0.20119D+02 0.22775D-02 0.43230D+00 -0.19707D+00 -0.13251D+00 + 0.94519D+01 0.12120D-02 0.50000D+00 -0.34396D+00 -0.24135D+00 + 0.42943D+01 -0.68143D-03 0.11345D+00 0.52925D-01 0.41150D-01 + 0.19867D+01 0.34463D-03 -0.39613D-02 0.50000D+00 0.48854D+00 + 0.85448D+00 -0.12928D-03 0.15409D-02 0.31147D+00 0.50000D+00 1 0 0 1 1 - 0.22643D+00 1.0000000 + 0.22643D+00 1.0000000 1 0 0 1 1 - 0.10034D+00 1.0000000 + 0.10034D+00 1.0000000 1 0 0 1 1 - 0.39770D-01 1.0000000 + 0.39770D-01 1.0000000 1 1 1 11 2 - 0.14973D+05 0.10171D-03 -0.29667D-04 - 0.35432D+04 0.90424D-03 -0.26292D-03 - 0.11486D+04 0.51910D-02 -0.15219D-02 - 0.43698D+03 0.22592D-01 -0.66533D-02 - 0.18620D+03 0.75298D-01 -0.22695D-01 - 0.84675D+02 0.20070D+00 -0.62283D-01 - 0.40451D+02 0.38744D+00 -0.12825D+00 - 0.20029D+02 0.50000D+00 -0.16948D+00 - 0.10019D+02 0.35233D+00 -0.80828D-01 - 0.49756D+01 0.91021D-01 0.25208D+00 - 0.23694D+01 0.25445D-02 0.50000D+00 + 0.14973D+05 0.10171D-03 -0.29667D-04 + 0.35432D+04 0.90424D-03 -0.26292D-03 + 0.11486D+04 0.51910D-02 -0.15219D-02 + 0.43698D+03 0.22592D-01 -0.66533D-02 + 0.18620D+03 0.75298D-01 -0.22695D-01 + 0.84675D+02 0.20070D+00 -0.62283D-01 + 0.40451D+02 0.38744D+00 -0.12825D+00 + 0.20029D+02 0.50000D+00 -0.16948D+00 + 0.10019D+02 0.35233D+00 -0.80828D-01 + 0.49756D+01 0.91021D-01 0.25208D+00 + 0.23694D+01 0.25445D-02 0.50000D+00 1 1 1 1 1 - 0.10895D+01 1.0000000 + 0.10895D+01 1.0000000 1 1 1 1 1 - 0.47095D+00 1.0000000 + 0.47095D+00 1.0000000 1 1 1 1 1 - 0.13500D+00 1.0000000 + 0.13500D+00 1.0000000 1 2 2 7 1 - 0.34056D+03 0.90048D-03 - 0.10206D+03 0.78887D-02 - 0.39662D+02 0.37411D-01 - 0.17467D+02 0.12114D+00 - 0.79180D+01 0.28708D+00 - 0.37118D+01 0.44666D+00 - 0.17119D+01 0.50000D+00 + 0.34056D+03 0.90048D-03 + 0.10206D+03 0.78887D-02 + 0.39662D+02 0.37411D-01 + 0.17467D+02 0.12114D+00 + 0.79180D+01 0.28708D+00 + 0.37118D+01 0.44666D+00 + 0.17119D+01 0.50000D+00 1 2 2 1 1 - 0.75974D+00 1.0000000 + 0.75974D+00 1.0000000 1 2 2 1 1 - 0.31789D+00 1.0000000 + 0.31789D+00 1.0000000 1 2 2 1 1 - 0.11987D+00 1.0000000 + 0.11987D+00 1.0000000 1 3 3 1 1 - 7.738000D+00 1.0000000 + 7.738000D+00 1.0000000 1 3 3 1 1 - 2.149000D+00 1.0000000 + 2.149000D+00 1.0000000 1 3 3 1 1 - 0.597000D+00 1.0000000 + 0.597000D+00 1.0000000 1 4 4 1 1 - 5.158000D+00 1.0000000 + 5.158000D+00 1.0000000 1 4 4 1 1 - 1.146000D+00 1.0000000 + 1.146000D+00 1.0000000 1 5 5 1 1 2.614000D+00 1.0000000 # COPPER (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Cu pc-3 18 1 0 0 17 4 - 0.58784D+07 0.11146D-04 -0.21680D-05 0.63645D-06 0.40655D-06 - 0.88071D+06 0.86602D-04 -0.16848D-04 0.49413D-05 0.31578D-05 - 0.20047D+06 0.45538D-03 -0.88613D-04 0.26026D-04 0.16622D-04 - 0.56771D+05 0.19216D-02 -0.37444D-03 0.10979D-03 0.70178D-04 - 0.18518D+05 0.69654D-02 -0.13616D-02 0.40033D-03 0.25563D-03 - 0.66846D+04 0.22384D-01 -0.44165D-02 0.12962D-02 0.82892D-03 - 0.26074D+04 0.64169D-01 -0.12937D-01 0.38201D-02 0.24398D-02 - 0.10810D+04 0.16104D+00 -0.34137D-01 0.10099D-01 0.64672D-02 - 0.47008D+03 0.33397D+00 -0.78885D-01 0.23780D-01 0.15215D-01 - 0.21286D+03 0.50000D+00 -0.14577D+00 0.44827D-01 0.28875D-01 - 0.99317D+02 0.42661D+00 -0.18040D+00 0.59534D-01 0.38383D-01 - 0.46874D+02 0.12852D+00 -0.57804D-02 0.10531D-03 0.42566D-03 - 0.21733D+02 0.22131D-02 0.43344D+00 -0.19861D+00 -0.13506D+00 - 0.10242D+02 0.12512D-02 0.50000D+00 -0.34425D+00 -0.24362D+00 - 0.46733D+01 -0.68953D-03 0.11327D+00 0.56962D-01 0.44146D-01 - 0.21484D+01 0.34159D-03 -0.36218D-02 0.50000D+00 0.49397D+00 - 0.92213D+00 -0.12681D-03 0.14386D-02 0.30806D+00 0.50000D+00 + 0.58784D+07 0.11146D-04 -0.21680D-05 0.63645D-06 0.40655D-06 + 0.88071D+06 0.86602D-04 -0.16848D-04 0.49413D-05 0.31578D-05 + 0.20047D+06 0.45538D-03 -0.88613D-04 0.26026D-04 0.16622D-04 + 0.56771D+05 0.19216D-02 -0.37444D-03 0.10979D-03 0.70178D-04 + 0.18518D+05 0.69654D-02 -0.13616D-02 0.40033D-03 0.25563D-03 + 0.66846D+04 0.22384D-01 -0.44165D-02 0.12962D-02 0.82892D-03 + 0.26074D+04 0.64169D-01 -0.12937D-01 0.38201D-02 0.24398D-02 + 0.10810D+04 0.16104D+00 -0.34137D-01 0.10099D-01 0.64672D-02 + 0.47008D+03 0.33397D+00 -0.78885D-01 0.23780D-01 0.15215D-01 + 0.21286D+03 0.50000D+00 -0.14577D+00 0.44827D-01 0.28875D-01 + 0.99317D+02 0.42661D+00 -0.18040D+00 0.59534D-01 0.38383D-01 + 0.46874D+02 0.12852D+00 -0.57804D-02 0.10531D-03 0.42566D-03 + 0.21733D+02 0.22131D-02 0.43344D+00 -0.19861D+00 -0.13506D+00 + 0.10242D+02 0.12512D-02 0.50000D+00 -0.34425D+00 -0.24362D+00 + 0.46733D+01 -0.68953D-03 0.11327D+00 0.56962D-01 0.44146D-01 + 0.21484D+01 0.34159D-03 -0.36218D-02 0.50000D+00 0.49397D+00 + 0.92213D+00 -0.12681D-03 0.14386D-02 0.30806D+00 0.50000D+00 1 0 0 1 1 - 0.23922D+00 1.0000000 + 0.23922D+00 1.0000000 1 0 0 1 1 - 0.10521D+00 1.0000000 + 0.10521D+00 1.0000000 1 0 0 1 1 - 0.41629D-01 1.0000000 + 0.41629D-01 1.0000000 1 1 1 11 2 - 0.16206D+05 0.10083D-03 -0.29573D-04 - 0.38372D+04 0.89557D-03 -0.26221D-03 - 0.12444D+04 0.51418D-02 -0.15159D-02 - 0.47362D+03 0.22394D-01 -0.66413D-02 - 0.20177D+03 0.74927D-01 -0.22713D-01 - 0.91728D+02 0.20038D+00 -0.62675D-01 - 0.43801D+02 0.38842D+00 -0.12938D+00 - 0.21685D+02 0.50000D+00 -0.17111D+00 - 0.10862D+02 0.34988D+00 -0.78568D-01 - 0.54039D+01 0.89383D-01 0.25603D+00 - 0.25731D+01 0.24993D-02 0.50000D+00 + 0.16206D+05 0.10083D-03 -0.29573D-04 + 0.38372D+04 0.89557D-03 -0.26221D-03 + 0.12444D+04 0.51418D-02 -0.15159D-02 + 0.47362D+03 0.22394D-01 -0.66413D-02 + 0.20177D+03 0.74927D-01 -0.22713D-01 + 0.91728D+02 0.20038D+00 -0.62675D-01 + 0.43801D+02 0.38842D+00 -0.12938D+00 + 0.21685D+02 0.50000D+00 -0.17111D+00 + 0.10862D+02 0.34988D+00 -0.78568D-01 + 0.54039D+01 0.89383D-01 0.25603D+00 + 0.25731D+01 0.24993D-02 0.50000D+00 1 1 1 1 1 - 0.11834D+01 1.0000000 + 0.11834D+01 1.0000000 1 1 1 1 1 - 0.51174D+00 1.0000000 + 0.51174D+00 1.0000000 1 1 1 1 1 - 0.14600D+00 1.0000000 + 0.14600D+00 1.0000000 1 2 2 7 1 - 0.36574D+03 0.94145D-03 - 0.10961D+03 0.82721D-02 - 0.42546D+02 0.39423D-01 - 0.18750D+02 0.12652D+00 - 0.85333D+01 0.29601D+00 - 0.40034D+01 0.45311D+00 - 0.18461D+01 0.50000D+00 + 0.36574D+03 0.94145D-03 + 0.10961D+03 0.82721D-02 + 0.42546D+02 0.39423D-01 + 0.18750D+02 0.12652D+00 + 0.85333D+01 0.29601D+00 + 0.40034D+01 0.45311D+00 + 0.18461D+01 0.50000D+00 1 2 2 1 1 - 0.81860D+00 1.0000000 + 0.81860D+00 1.0000000 1 2 2 1 1 - 0.34174D+00 1.0000000 + 0.34174D+00 1.0000000 1 2 2 1 1 - 0.12829D+00 1.0000000 + 0.12829D+00 1.0000000 1 3 3 1 1 - 8.511000D+00 1.0000000 + 8.511000D+00 1.0000000 1 3 3 1 1 - 2.364000D+00 1.0000000 + 2.364000D+00 1.0000000 1 3 3 1 1 - 0.657000D+00 1.0000000 + 0.657000D+00 1.0000000 1 4 4 1 1 - 5.674000D+00 1.0000000 + 5.674000D+00 1.0000000 1 4 4 1 1 - 1.261000D+00 1.0000000 + 1.261000D+00 1.0000000 1 5 5 1 1 2.875000D+00 1.0000000 # ZINC (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h] Zn pc-3 18 1 0 0 17 4 - 0.63422D+07 0.11057D-04 -0.21491D-05 0.63296D-06 0.40685D-06 - 0.94980D+06 0.85961D-04 -0.16711D-04 0.49177D-05 0.31625D-05 - 0.21616D+06 0.45195D-03 -0.87888D-04 0.25895D-04 0.16641D-04 - 0.61229D+05 0.19063D-02 -0.37118D-03 0.10921D-03 0.70249D-04 - 0.19976D+05 0.69098D-02 -0.13499D-02 0.39811D-03 0.25580D-03 - 0.72114D+04 0.22210D-01 -0.43784D-02 0.12896D-02 0.82990D-03 - 0.28124D+04 0.63732D-01 -0.12839D-01 0.38028D-02 0.24437D-02 - 0.11657D+04 0.16017D+00 -0.33913D-01 0.10070D-01 0.64896D-02 - 0.50683D+03 0.33275D+00 -0.78495D-01 0.23733D-01 0.15278D-01 - 0.22954D+03 0.50000D+00 -0.14543D+00 0.44913D-01 0.29118D-01 - 0.10714D+03 0.42915D+00 -0.18100D+00 0.59886D-01 0.38838D-01 - 0.50645D+02 0.13080D+00 -0.78541D-02 0.99808D-03 0.10486D-02 - 0.23510D+02 0.25331D-02 0.43098D+00 -0.19883D+00 -0.13611D+00 - 0.11100D+02 0.12033D-02 0.50000D+00 -0.34496D+00 -0.24525D+00 - 0.50763D+01 -0.66020D-03 0.11366D+00 0.58414D-01 0.45191D-01 - 0.23203D+01 0.32250D-03 -0.33948D-02 0.50000D+00 0.49606D+00 - 0.99255D+00 -0.11872D-03 0.13733D-02 0.30600D+00 0.50000D+00 + 0.63422D+07 0.11057D-04 -0.21491D-05 0.63296D-06 0.40685D-06 + 0.94980D+06 0.85961D-04 -0.16711D-04 0.49177D-05 0.31625D-05 + 0.21616D+06 0.45195D-03 -0.87888D-04 0.25895D-04 0.16641D-04 + 0.61229D+05 0.19063D-02 -0.37118D-03 0.10921D-03 0.70249D-04 + 0.19976D+05 0.69098D-02 -0.13499D-02 0.39811D-03 0.25580D-03 + 0.72114D+04 0.22210D-01 -0.43784D-02 0.12896D-02 0.82990D-03 + 0.28124D+04 0.63732D-01 -0.12839D-01 0.38028D-02 0.24437D-02 + 0.11657D+04 0.16017D+00 -0.33913D-01 0.10070D-01 0.64896D-02 + 0.50683D+03 0.33275D+00 -0.78495D-01 0.23733D-01 0.15278D-01 + 0.22954D+03 0.50000D+00 -0.14543D+00 0.44913D-01 0.29118D-01 + 0.10714D+03 0.42915D+00 -0.18100D+00 0.59886D-01 0.38838D-01 + 0.50645D+02 0.13080D+00 -0.78541D-02 0.99808D-03 0.10486D-02 + 0.23510D+02 0.25331D-02 0.43098D+00 -0.19883D+00 -0.13611D+00 + 0.11100D+02 0.12033D-02 0.50000D+00 -0.34496D+00 -0.24525D+00 + 0.50763D+01 -0.66020D-03 0.11366D+00 0.58414D-01 0.45191D-01 + 0.23203D+01 0.32250D-03 -0.33948D-02 0.50000D+00 0.49606D+00 + 0.99255D+00 -0.11872D-03 0.13733D-02 0.30600D+00 0.50000D+00 1 0 0 1 1 - 0.25270D+00 1.0000000 + 0.25270D+00 1.0000000 1 0 0 1 1 - 0.11023D+00 1.0000000 + 0.11023D+00 1.0000000 1 0 0 1 1 - 0.43366D-01 1.0000000 + 0.43366D-01 1.0000000 1 1 1 11 2 - 0.17442D+05 0.10062D-03 -0.29647D-04 - 0.41297D+04 0.89346D-03 -0.26313D-03 - 0.13396D+04 0.51302D-02 -0.15197D-02 - 0.51006D+03 0.22345D-01 -0.66666D-02 - 0.21736D+03 0.74874D-01 -0.22810D-01 - 0.98880D+02 0.20045D+00 -0.63124D-01 - 0.47240D+02 0.38948D+00 -0.13042D+00 - 0.23402D+02 0.50000D+00 -0.17253D+00 - 0.11743D+02 0.34787D+00 -0.76472D-01 - 0.58521D+01 0.88115D-01 0.25914D+00 - 0.27873D+01 0.24669D-02 0.50000D+00 + 0.17442D+05 0.10062D-03 -0.29647D-04 + 0.41297D+04 0.89346D-03 -0.26313D-03 + 0.13396D+04 0.51302D-02 -0.15197D-02 + 0.51006D+03 0.22345D-01 -0.66666D-02 + 0.21736D+03 0.74874D-01 -0.22810D-01 + 0.98880D+02 0.20045D+00 -0.63124D-01 + 0.47240D+02 0.38948D+00 -0.13042D+00 + 0.23402D+02 0.50000D+00 -0.17253D+00 + 0.11743D+02 0.34787D+00 -0.76472D-01 + 0.58521D+01 0.88115D-01 0.25914D+00 + 0.27873D+01 0.24669D-02 0.50000D+00 1 1 1 1 1 - 0.12815D+01 1.0000000 + 0.12815D+01 1.0000000 1 1 1 1 1 - 0.55370D+00 1.0000000 + 0.55370D+00 1.0000000 1 1 1 1 1 - 0.15800D+00 1.0000000 + 0.15800D+00 1.0000000 1 2 2 7 1 - 0.40137D+03 0.92840D-03 - 0.12043D+03 0.81836D-02 - 0.46778D+02 0.39332D-01 - 0.20613D+02 0.12707D+00 - 0.94033D+01 0.29681D+00 - 0.44190D+01 0.45394D+00 - 0.20392D+01 0.50000D+00 + 0.40137D+03 0.92840D-03 + 0.12043D+03 0.81836D-02 + 0.46778D+02 0.39332D-01 + 0.20613D+02 0.12707D+00 + 0.94033D+01 0.29681D+00 + 0.44190D+01 0.45394D+00 + 0.20392D+01 0.50000D+00 1 2 2 1 1 - 0.90400D+00 1.0000000 + 0.90400D+00 1.0000000 1 2 2 1 1 - 0.37687D+00 1.0000000 + 0.37687D+00 1.0000000 1 2 2 1 1 - 0.14113D+00 1.0000000 + 0.14113D+00 1.0000000 1 3 3 1 1 - 9.363000D+00 1.0000000 + 9.363000D+00 1.0000000 1 3 3 1 1 - 2.601000D+00 1.0000000 + 2.601000D+00 1.0000000 1 3 3 1 1 - 0.722000D+00 1.0000000 + 0.722000D+00 1.0000000 1 4 4 1 1 - 6.242000D+00 1.0000000 + 6.242000D+00 1.0000000 1 4 4 1 1 - 1.387000D+00 1.0000000 + 1.387000D+00 1.0000000 1 5 5 1 1 3.162000D+00 1.0000000 # @@ -11802,1607 +11802,1607 @@ Ar pc-4 K pc-4 18 1 0 0 20 4 - 0.19074D+08 0.98509D-06 -0.17483D-06 0.45340D-07 0.29661D-07 - 0.28592D+07 0.76453D-05 -0.13561D-05 0.35127D-06 0.22972D-06 - 0.65144D+06 0.40176D-04 -0.71327D-05 0.18507D-05 0.12109D-05 - 0.18463D+06 0.16975D-03 -0.30109D-04 0.77947D-05 0.50966D-05 - 0.60279D+05 0.61851D-03 -0.10990D-03 0.28535D-04 0.18673D-04 - 0.21782D+05 0.20209D-02 -0.35891D-03 0.92871D-04 0.60715D-04 - 0.85039D+04 0.60481D-02 -0.10792D-02 0.28051D-03 0.18361D-03 - 0.35312D+04 0.16779D-01 -0.30061D-02 0.77798D-03 0.50854D-03 - 0.15429D+04 0.43124D-01 -0.78571D-02 0.20482D-02 0.13413D-02 - 0.70408D+03 0.10143D+00 -0.18966D-01 0.49242D-02 0.32193D-02 - 0.33332D+03 0.21244D+00 -0.42294D-01 0.11141D-01 0.73052D-02 - 0.16200D+03 0.37863D+00 -0.84307D-01 0.22230D-01 0.14552D-01 - 0.80669D+02 0.50000D+00 -0.13611D+00 0.37297D-01 0.24566D-01 - 0.41053D+02 0.41355D+00 -0.15999D+00 0.44330D-01 0.29140D-01 - 0.21137D+02 0.15430D+00 -0.34998D-01 0.13125D-01 0.89825D-02 - 0.10291D+02 0.12462D-01 0.27121D+00 -0.10437D+00 -0.71018D-01 - 0.53605D+01 -0.48712D-03 0.50000D+00 -0.21509D+00 -0.14913D+00 - 0.27301D+01 0.94640D-04 0.32912D+00 -0.25360D+00 -0.18881D+00 - 0.13321D+01 -0.15743D-04 0.51469D-01 0.17593D+00 0.14768D+00 - 0.60211D+00 0.16819D-05 -0.14446D-02 0.50000D+00 0.50000D+00 + 0.19074D+08 0.98509D-06 -0.17483D-06 0.45340D-07 0.29661D-07 + 0.28592D+07 0.76453D-05 -0.13561D-05 0.35127D-06 0.22972D-06 + 0.65144D+06 0.40176D-04 -0.71327D-05 0.18507D-05 0.12109D-05 + 0.18463D+06 0.16975D-03 -0.30109D-04 0.77947D-05 0.50966D-05 + 0.60279D+05 0.61851D-03 -0.10990D-03 0.28535D-04 0.18673D-04 + 0.21782D+05 0.20209D-02 -0.35891D-03 0.92871D-04 0.60715D-04 + 0.85039D+04 0.60481D-02 -0.10792D-02 0.28051D-03 0.18361D-03 + 0.35312D+04 0.16779D-01 -0.30061D-02 0.77798D-03 0.50854D-03 + 0.15429D+04 0.43124D-01 -0.78571D-02 0.20482D-02 0.13413D-02 + 0.70408D+03 0.10143D+00 -0.18966D-01 0.49242D-02 0.32193D-02 + 0.33332D+03 0.21244D+00 -0.42294D-01 0.11141D-01 0.73052D-02 + 0.16200D+03 0.37863D+00 -0.84307D-01 0.22230D-01 0.14552D-01 + 0.80669D+02 0.50000D+00 -0.13611D+00 0.37297D-01 0.24566D-01 + 0.41053D+02 0.41355D+00 -0.15999D+00 0.44330D-01 0.29140D-01 + 0.21137D+02 0.15430D+00 -0.34998D-01 0.13125D-01 0.89825D-02 + 0.10291D+02 0.12462D-01 0.27121D+00 -0.10437D+00 -0.71018D-01 + 0.53605D+01 -0.48712D-03 0.50000D+00 -0.21509D+00 -0.14913D+00 + 0.27301D+01 0.94640D-04 0.32912D+00 -0.25360D+00 -0.18881D+00 + 0.13321D+01 -0.15743D-04 0.51469D-01 0.17593D+00 0.14768D+00 + 0.60211D+00 0.16819D-05 -0.14446D-02 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.26387D+00 1.0000000 + 0.26387D+00 1.0000000 1 0 0 1 1 - 0.83481D-01 1.0000000 + 0.83481D-01 1.0000000 1 0 0 1 1 - 0.44619D-01 1.0000000 + 0.44619D-01 1.0000000 1 0 0 1 1 - 0.17288D-01 1.0000000 + 0.17288D-01 1.0000000 1 1 1 13 2 - 0.15262D+05 0.28267D-04 -0.72248D-05 - 0.36131D+04 0.25262D-03 -0.63770D-04 - 0.11739D+04 0.14707D-02 -0.37642D-03 - 0.44794D+03 0.66975D-02 -0.16985D-02 - 0.18932D+03 0.24455D-01 -0.63233D-02 - 0.88336D+02 0.71130D-01 -0.18328D-01 - 0.42883D+02 0.17772D+00 -0.47815D-01 - 0.21680D+02 0.34796D+00 -0.93750D-01 - 0.11361D+02 0.48974D+00 -0.14804D+00 - 0.62759D+01 0.50000D+00 -0.12851D+00 - 0.34782D+01 0.34469D+00 -0.95205D-01 - 0.19213D+01 0.12496D+00 0.19721D+00 - 0.95271D+00 0.12448D-01 0.50000D+00 + 0.15262D+05 0.28267D-04 -0.72248D-05 + 0.36131D+04 0.25262D-03 -0.63770D-04 + 0.11739D+04 0.14707D-02 -0.37642D-03 + 0.44794D+03 0.66975D-02 -0.16985D-02 + 0.18932D+03 0.24455D-01 -0.63233D-02 + 0.88336D+02 0.71130D-01 -0.18328D-01 + 0.42883D+02 0.17772D+00 -0.47815D-01 + 0.21680D+02 0.34796D+00 -0.93750D-01 + 0.11361D+02 0.48974D+00 -0.14804D+00 + 0.62759D+01 0.50000D+00 -0.12851D+00 + 0.34782D+01 0.34469D+00 -0.95205D-01 + 0.19213D+01 0.12496D+00 0.19721D+00 + 0.95271D+00 0.12448D-01 0.50000D+00 1 1 1 1 1 - 0.47126D+00 1.0000000 + 0.47126D+00 1.0000000 1 1 1 1 1 - 0.22594D+00 1.0000000 + 0.22594D+00 1.0000000 1 1 1 1 1 - 0.10385D+00 1.0000000 + 0.10385D+00 1.0000000 1 1 1 1 1 - 0.32500D-01 1.0000000 + 0.32500D-01 1.0000000 1 2 2 4 1 - 0.19140D+02 0.23270D-01 - 0.55500D+01 0.10266D+00 - 0.21400D+01 0.25901D+00 - 0.84000D+00 0.50000D+00 + 0.19140D+02 0.23270D-01 + 0.55500D+01 0.10266D+00 + 0.21400D+01 0.25901D+00 + 0.84000D+00 0.50000D+00 1 2 2 1 1 - 0.30400D+00 1.0000000 + 0.30400D+00 1.0000000 1 2 2 1 1 - 0.10200D+00 1.0000000 + 0.10200D+00 1.0000000 1 2 2 1 1 - 0.33300D-01 1.0000000 + 0.33300D-01 1.0000000 1 2 2 1 1 - 0.10700D-01 1.0000000 + 0.10700D-01 1.0000000 1 3 3 1 1 - 1.280000D+00 1.0000000 + 1.280000D+00 1.0000000 1 3 3 1 1 - 0.320000D+00 1.0000000 + 0.320000D+00 1.0000000 1 4 4 1 1 0.480000D+00 1.0000000 # CALCIUM Ca pc-4 18 1 0 0 20 4 - 0.20167D+08 0.10539D-05 -0.18843D-06 0.48751D-07 0.29111D-07 - 0.30351D+07 0.81309D-05 -0.14530D-05 0.37564D-06 0.22444D-06 - 0.69461D+06 0.42434D-04 -0.75892D-05 0.19642D-05 0.11726D-05 - 0.19793D+06 0.17792D-03 -0.31793D-04 0.82165D-05 0.49108D-05 - 0.64976D+05 0.64350D-03 -0.11519D-03 0.29827D-04 0.17800D-04 - 0.23610D+05 0.20865D-02 -0.37334D-03 0.96459D-04 0.57671D-04 - 0.92711D+04 0.61954D-02 -0.11138D-02 0.28865D-03 0.17221D-03 - 0.38726D+04 0.17050D-01 -0.30780D-02 0.79559D-03 0.47592D-03 - 0.17022D+04 0.43487D-01 -0.79838D-02 0.20749D-02 0.12376D-02 - 0.78120D+03 0.10161D+00 -0.19147D-01 0.49674D-02 0.29748D-02 - 0.37192D+03 0.21172D+00 -0.42461D-01 0.11150D-01 0.66526D-02 - 0.18179D+03 0.37661D+00 -0.84372D-01 0.22253D-01 0.13369D-01 - 0.91023D+02 0.50000D+00 -0.13658D+00 0.37286D-01 0.22295D-01 - 0.46566D+02 0.42108D+00 -0.16259D+00 0.45250D-01 0.27534D-01 - 0.24086D+02 0.16393D+00 -0.42469D-01 0.15007D-01 0.87171D-02 - 0.11716D+02 0.14536D-01 0.26751D+00 -0.10316D+00 -0.63007D-01 - 0.61570D+01 -0.78634D-03 0.50000D+00 -0.21540D+00 -0.14079D+00 - 0.31786D+01 0.22541D-03 0.33678D+00 -0.26203D+00 -0.17550D+00 - 0.16046D+01 -0.70401D-04 0.57966D-01 0.16486D+00 0.12099D+00 - 0.73095D+00 0.22792D-04 -0.57441D-03 0.50000D+00 0.50000D+00 + 0.20167D+08 0.10539D-05 -0.18843D-06 0.48751D-07 0.29111D-07 + 0.30351D+07 0.81309D-05 -0.14530D-05 0.37564D-06 0.22444D-06 + 0.69461D+06 0.42434D-04 -0.75892D-05 0.19642D-05 0.11726D-05 + 0.19793D+06 0.17792D-03 -0.31793D-04 0.82165D-05 0.49108D-05 + 0.64976D+05 0.64350D-03 -0.11519D-03 0.29827D-04 0.17800D-04 + 0.23610D+05 0.20865D-02 -0.37334D-03 0.96459D-04 0.57671D-04 + 0.92711D+04 0.61954D-02 -0.11138D-02 0.28865D-03 0.17221D-03 + 0.38726D+04 0.17050D-01 -0.30780D-02 0.79559D-03 0.47592D-03 + 0.17022D+04 0.43487D-01 -0.79838D-02 0.20749D-02 0.12376D-02 + 0.78120D+03 0.10161D+00 -0.19147D-01 0.49674D-02 0.29748D-02 + 0.37192D+03 0.21172D+00 -0.42461D-01 0.11150D-01 0.66526D-02 + 0.18179D+03 0.37661D+00 -0.84372D-01 0.22253D-01 0.13369D-01 + 0.91023D+02 0.50000D+00 -0.13658D+00 0.37286D-01 0.22295D-01 + 0.46566D+02 0.42108D+00 -0.16259D+00 0.45250D-01 0.27534D-01 + 0.24086D+02 0.16393D+00 -0.42469D-01 0.15007D-01 0.87171D-02 + 0.11716D+02 0.14536D-01 0.26751D+00 -0.10316D+00 -0.63007D-01 + 0.61570D+01 -0.78634D-03 0.50000D+00 -0.21540D+00 -0.14079D+00 + 0.31786D+01 0.22541D-03 0.33678D+00 -0.26203D+00 -0.17550D+00 + 0.16046D+01 -0.70401D-04 0.57966D-01 0.16486D+00 0.12099D+00 + 0.73095D+00 0.22792D-04 -0.57441D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.32737D+00 1.0000000 + 0.32737D+00 1.0000000 1 0 0 1 1 - 0.92397D-01 1.0000000 + 0.92397D-01 1.0000000 1 0 0 1 1 - 0.45765D-01 1.0000000 + 0.45765D-01 1.0000000 1 0 0 1 1 - 0.20442D-01 1.0000000 + 0.20442D-01 1.0000000 1 1 1 13 2 - 0.18335D+05 0.25662D-04 -0.67558D-05 - 0.43181D+04 0.23192D-03 -0.60214D-04 - 0.13961D+04 0.13635D-02 -0.35939D-03 - 0.53100D+03 0.62536D-02 -0.16311D-02 - 0.22462D+03 0.22845D-01 -0.60831D-02 - 0.10466D+03 0.67958D-01 -0.18009D-01 - 0.50670D+02 0.17221D+00 -0.47713D-01 - 0.25608D+02 0.34377D+00 -0.95323D-01 - 0.13475D+02 0.48796D+00 -0.15240D+00 - 0.75708D+01 0.50000D+00 -0.13284D+00 - 0.43043D+01 0.36748D+00 -0.11224D+00 - 0.24186D+01 0.15514D+00 0.16643D+00 - 0.12173D+01 0.18936D-01 0.50000D+00 + 0.18335D+05 0.25662D-04 -0.67558D-05 + 0.43181D+04 0.23192D-03 -0.60214D-04 + 0.13961D+04 0.13635D-02 -0.35939D-03 + 0.53100D+03 0.62536D-02 -0.16311D-02 + 0.22462D+03 0.22845D-01 -0.60831D-02 + 0.10466D+03 0.67958D-01 -0.18009D-01 + 0.50670D+02 0.17221D+00 -0.47713D-01 + 0.25608D+02 0.34377D+00 -0.95323D-01 + 0.13475D+02 0.48796D+00 -0.15240D+00 + 0.75708D+01 0.50000D+00 -0.13284D+00 + 0.43043D+01 0.36748D+00 -0.11224D+00 + 0.24186D+01 0.15514D+00 0.16643D+00 + 0.12173D+01 0.18936D-01 0.50000D+00 1 1 1 1 1 - 0.60912D+00 1.0000000 + 0.60912D+00 1.0000000 1 1 1 1 1 - 0.30038D+00 1.0000000 + 0.30038D+00 1.0000000 1 1 1 1 1 - 0.14290D+00 1.0000000 + 0.14290D+00 1.0000000 1 1 1 1 1 - 0.44700D-01 1.0000000 + 0.44700D-01 1.0000000 1 2 2 4 1 - 0.39610D+02 0.11158D-01 - 0.11610D+02 0.66221D-01 - 0.43600D+01 0.20829D+00 - 0.17040D+01 0.50000D+00 + 0.39610D+02 0.11158D-01 + 0.11610D+02 0.66221D-01 + 0.43600D+01 0.20829D+00 + 0.17040D+01 0.50000D+00 1 2 2 1 1 - 0.66300D+00 1.0000000 + 0.66300D+00 1.0000000 1 2 2 1 1 - 0.24600D+00 1.0000000 + 0.24600D+00 1.0000000 1 2 2 1 1 - 0.88200D-01 1.0000000 + 0.88200D-01 1.0000000 1 2 2 1 1 - 0.30000D-01 1.0000000 + 0.30000D-01 1.0000000 1 3 3 1 1 - 1.600000D+00 1.0000000 + 1.600000D+00 1.0000000 1 3 3 1 1 - 0.400000D+00 1.0000000 + 0.400000D+00 1.0000000 1 4 4 1 1 0.600000D+00 1.0000000 # GALLIUM Ga pc-4 22 1 0 0 20 4 - 0.41052D+08 0.12789D-05 -0.25092D-06 0.82591D-07 0.41333D-07 - 0.61403D+07 0.99638D-05 -0.19539D-05 0.64362D-06 0.32218D-06 - 0.13964D+07 0.52406D-04 -0.10285D-04 0.33843D-05 0.16935D-05 - 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0.17089D+01 -0.17935D-03 -0.24078D-03 0.50000D+00 0.50000D+00 + 0.41052D+08 0.12789D-05 -0.25092D-06 0.82591D-07 0.41333D-07 + 0.61403D+07 0.99638D-05 -0.19539D-05 0.64362D-06 0.32218D-06 + 0.13964D+07 0.52406D-04 -0.10285D-04 0.33843D-05 0.16935D-05 + 0.39579D+06 0.22132D-03 -0.43403D-04 0.14302D-04 0.71602D-05 + 0.12921D+06 0.80614D-03 -0.15837D-03 0.52099D-04 0.26067D-04 + 0.46729D+05 0.26264D-02 -0.51596D-03 0.17013D-03 0.85187D-04 + 0.18274D+05 0.78262D-02 -0.15459D-02 0.50863D-03 0.25447D-03 + 0.76058D+04 0.21551D-01 -0.42829D-02 0.14150D-02 0.70876D-03 + 0.33317D+04 0.54831D-01 -0.11127D-01 0.36710D-02 0.18370D-02 + 0.15221D+04 0.12712D+00 -0.26695D-01 0.88872D-02 0.44564D-02 + 0.72134D+03 0.25684D+00 -0.58541D-01 0.19571D-01 0.98074D-02 + 0.35358D+03 0.42389D+00 -0.11051D+00 0.37907D-01 0.19084D-01 + 0.17755D+03 0.50000D+00 -0.17006D+00 0.59732D-01 0.30102D-01 + 0.90908D+02 0.33564D+00 -0.15455D+00 0.59425D-01 0.30400D-01 + 0.46302D+02 0.82327D-01 0.52055D-01 -0.26544D-01 -0.14075D-01 + 0.24806D+02 0.28899D-03 0.41885D+00 -0.21393D+00 -0.11294D+00 + 0.13027D+02 0.13991D-02 0.50000D+00 -0.37973D+00 -0.21307D+00 + 0.68781D+01 -0.70462D-03 0.19020D+00 -0.85929D-01 -0.46002D-01 + 0.34124D+01 0.35198D-03 0.12721D-01 0.41323D+00 0.28022D+00 + 0.17089D+01 -0.17935D-03 -0.24078D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.83675D+00 1.0000000 + 0.83675D+00 1.0000000 1 0 0 1 1 - 0.29269D+00 1.0000000 + 0.29269D+00 1.0000000 1 0 0 1 1 - 0.12679D+00 1.0000000 + 0.12679D+00 1.0000000 1 0 0 1 1 - 0.52992D-01 1.0000000 + 0.52992D-01 1.0000000 1 1 1 15 3 - 0.64182D+05 0.12936D-04 -0.40048D-05 -0.30415D-05 - 0.15174D+05 0.11611D-03 -0.35927D-04 -0.27342D-04 - 0.49238D+04 0.68209D-03 -0.21151D-03 -0.16067D-03 - 0.18881D+04 0.31032D-02 -0.96388D-03 -0.73376D-03 - 0.81004D+03 0.11536D-01 -0.36091D-02 -0.27440D-02 - 0.37346D+03 0.37901D-01 -0.11971D-01 -0.91275D-02 - 0.18044D+03 0.10304D+00 -0.33353D-01 -0.25439D-01 - 0.90936D+02 0.23501D+00 -0.78574D-01 -0.60267D-01 - 0.47034D+02 0.41066D+00 -0.14628D+00 -0.11254D+00 - 0.25005D+02 0.50000D+00 -0.17988D+00 -0.13953D+00 - 0.13436D+02 0.36845D+00 -0.10215D+00 -0.74649D-01 - 0.72385D+01 0.12495D+00 0.20844D+00 0.19039D+00 - 0.36789D+01 0.11097D-01 0.50000D+00 0.46959D+00 - 0.18324D+01 -0.35076D-03 0.48939D+00 0.50000D+00 - 0.88073D+00 0.11114D-03 0.21770D+00 0.98784D-01 + 0.64182D+05 0.12936D-04 -0.40048D-05 -0.30415D-05 + 0.15174D+05 0.11611D-03 -0.35927D-04 -0.27342D-04 + 0.49238D+04 0.68209D-03 -0.21151D-03 -0.16067D-03 + 0.18881D+04 0.31032D-02 -0.96388D-03 -0.73376D-03 + 0.81004D+03 0.11536D-01 -0.36091D-02 -0.27440D-02 + 0.37346D+03 0.37901D-01 -0.11971D-01 -0.91275D-02 + 0.18044D+03 0.10304D+00 -0.33353D-01 -0.25439D-01 + 0.90936D+02 0.23501D+00 -0.78574D-01 -0.60267D-01 + 0.47034D+02 0.41066D+00 -0.14628D+00 -0.11254D+00 + 0.25005D+02 0.50000D+00 -0.17988D+00 -0.13953D+00 + 0.13436D+02 0.36845D+00 -0.10215D+00 -0.74649D-01 + 0.72385D+01 0.12495D+00 0.20844D+00 0.19039D+00 + 0.36789D+01 0.11097D-01 0.50000D+00 0.46959D+00 + 0.18324D+01 -0.35076D-03 0.48939D+00 0.50000D+00 + 0.88073D+00 0.11114D-03 0.21770D+00 0.98784D-01 1 1 1 1 1 - 0.36271D+00 1.0000000 + 0.36271D+00 1.0000000 1 1 1 1 1 - 0.15439D+00 1.0000000 + 0.15439D+00 1.0000000 1 1 1 1 1 - 0.64041D-01 1.0000000 + 0.64041D-01 1.0000000 1 1 1 1 1 - 0.24806D-01 1.0000000 + 0.24806D-01 1.0000000 1 2 2 9 1 - 0.89567D+03 0.21721D-03 - 0.27204D+03 0.20735D-02 - 0.10500D+03 0.11981D-01 - 0.46740D+02 0.44524D-01 - 0.23006D+02 0.12305D+00 - 0.11442D+02 0.27383D+00 - 0.58338D+01 0.42844D+00 - 0.29520D+01 0.50000D+00 - 0.14631D+01 0.46128D+00 + 0.89567D+03 0.21721D-03 + 0.27204D+03 0.20735D-02 + 0.10500D+03 0.11981D-01 + 0.46740D+02 0.44524D-01 + 0.23006D+02 0.12305D+00 + 0.11442D+02 0.27383D+00 + 0.58338D+01 0.42844D+00 + 0.29520D+01 0.50000D+00 + 0.14631D+01 0.46128D+00 1 2 2 1 1 - 0.70135D+00 1.0000000 + 0.70135D+00 1.0000000 1 2 2 1 1 - 0.32126D+00 1.0000000 + 0.32126D+00 1.0000000 1 2 2 1 1 - 0.13549D+00 1.0000000 + 0.13549D+00 1.0000000 1 2 2 1 1 - 0.56000D-01 1.0000000 + 0.56000D-01 1.0000000 1 3 3 1 1 - 5.250000D+00 1.0000000 + 5.250000D+00 1.0000000 1 3 3 1 1 - 1.550000D+00 1.0000000 + 1.550000D+00 1.0000000 1 3 3 1 1 - 0.450000D+00 1.0000000 + 0.450000D+00 1.0000000 1 3 3 1 1 - 0.182000D+00 1.0000000 + 0.182000D+00 1.0000000 1 4 4 1 1 - 1.400000D+00 1.0000000 + 1.400000D+00 1.0000000 1 4 4 1 1 - 0.350000D+00 1.0000000 + 0.350000D+00 1.0000000 1 5 5 1 1 0.520000D+00 1.0000000 # GERMANIUM Ge pc-4 22 1 0 0 20 4 - 0.42730D+08 0.13192D-05 -0.26266D-06 0.86852D-07 0.41807D-07 - 0.64047D+07 0.10243D-04 -0.20386D-05 0.67445D-06 0.32466D-06 - 0.14580D+07 0.53906D-04 -0.10736D-04 0.35491D-05 0.17084D-05 - 0.41296D+06 0.22779D-03 -0.45337D-04 0.15004D-04 0.72223D-05 - 0.13481D+06 0.82997D-03 -0.16546D-03 0.54691D-04 0.26326D-04 - 0.48692D+05 0.27121D-02 -0.54078D-03 0.17906D-03 0.86198D-04 - 0.19011D+05 0.80913D-02 -0.16220D-02 0.53630D-03 0.25818D-03 - 0.79071D+04 0.22267D-01 -0.44930D-02 0.14905D-02 0.71766D-03 - 0.34657D+04 0.56426D-01 -0.11629D-01 0.38564D-02 0.18573D-02 - 0.15877D+04 0.12978D+00 -0.27707D-01 0.92630D-02 0.44641D-02 - 0.75562D+03 0.25998D+00 -0.60301D-01 0.20276D-01 0.97836D-02 - 0.37194D+03 0.42594D+00 -0.11318D+00 0.38995D-01 0.18863D-01 - 0.18725D+03 0.50000D+00 -0.17376D+00 0.61506D-01 0.29889D-01 - 0.95823D+02 0.33294D+00 -0.15575D+00 0.60114D-01 0.29475D-01 - 0.48343D+02 0.78996D-01 0.63096D-01 -0.31478D-01 -0.15720D-01 - 0.26115D+02 -0.99862D-03 0.43043D+00 -0.22373D+00 -0.11479D+00 - 0.13799D+02 0.18047D-02 0.50000D+00 -0.38588D+00 -0.20818D+00 - 0.73169D+01 -0.90316D-03 0.18644D+00 -0.73241D-01 -0.39828D-01 - 0.35980D+01 0.45772D-03 0.12060D-01 0.43428D+00 0.29513D+00 - 0.18137D+01 -0.24900D-03 -0.38400D-03 0.50000D+00 0.50000D+00 + 0.42730D+08 0.13192D-05 -0.26266D-06 0.86852D-07 0.41807D-07 + 0.64047D+07 0.10243D-04 -0.20386D-05 0.67445D-06 0.32466D-06 + 0.14580D+07 0.53906D-04 -0.10736D-04 0.35491D-05 0.17084D-05 + 0.41296D+06 0.22779D-03 -0.45337D-04 0.15004D-04 0.72223D-05 + 0.13481D+06 0.82997D-03 -0.16546D-03 0.54691D-04 0.26326D-04 + 0.48692D+05 0.27121D-02 -0.54078D-03 0.17906D-03 0.86198D-04 + 0.19011D+05 0.80913D-02 -0.16220D-02 0.53630D-03 0.25818D-03 + 0.79071D+04 0.22267D-01 -0.44930D-02 0.14905D-02 0.71766D-03 + 0.34657D+04 0.56426D-01 -0.11629D-01 0.38564D-02 0.18573D-02 + 0.15877D+04 0.12978D+00 -0.27707D-01 0.92630D-02 0.44641D-02 + 0.75562D+03 0.25998D+00 -0.60301D-01 0.20276D-01 0.97836D-02 + 0.37194D+03 0.42594D+00 -0.11318D+00 0.38995D-01 0.18863D-01 + 0.18725D+03 0.50000D+00 -0.17376D+00 0.61506D-01 0.29889D-01 + 0.95823D+02 0.33294D+00 -0.15575D+00 0.60114D-01 0.29475D-01 + 0.48343D+02 0.78996D-01 0.63096D-01 -0.31478D-01 -0.15720D-01 + 0.26115D+02 -0.99862D-03 0.43043D+00 -0.22373D+00 -0.11479D+00 + 0.13799D+02 0.18047D-02 0.50000D+00 -0.38588D+00 -0.20818D+00 + 0.73169D+01 -0.90316D-03 0.18644D+00 -0.73241D-01 -0.39828D-01 + 0.35980D+01 0.45772D-03 0.12060D-01 0.43428D+00 0.29513D+00 + 0.18137D+01 -0.24900D-03 -0.38400D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.90014D+00 1.0000000 + 0.90014D+00 1.0000000 1 0 0 1 1 - 0.35149D+00 1.0000000 + 0.35149D+00 1.0000000 1 0 0 1 1 - 0.15603D+00 1.0000000 + 0.15603D+00 1.0000000 1 0 0 1 1 - 0.66450D-01 1.0000000 + 0.66450D-01 1.0000000 1 1 1 15 3 - 0.71870D+05 0.11953D-04 -0.37552D-05 -0.27688D-05 - 0.17045D+05 0.10693D-03 -0.33553D-04 -0.24825D-04 - 0.55290D+04 0.63016D-03 -0.19828D-03 -0.14624D-03 - 0.21159D+04 0.28864D-02 -0.90910D-03 -0.67277D-03 - 0.90429D+03 0.10872D-01 -0.34505D-02 -0.25474D-02 - 0.41410D+03 0.36342D-01 -0.11637D-01 -0.86256D-02 - 0.19900D+03 0.10016D+00 -0.32871D-01 -0.24349D-01 - 0.99853D+02 0.23110D+00 -0.78322D-01 -0.58430D-01 - 0.51586D+02 0.40685D+00 -0.14690D+00 -0.10979D+00 - 0.27480D+02 0.50000D+00 -0.18293D+00 -0.13827D+00 - 0.14832D+02 0.37621D+00 -0.10963D+00 -0.77805D-01 - 0.80320D+01 0.13360D+00 0.19620D+00 0.17579D+00 - 0.41132D+01 0.13022D-01 0.49604D+00 0.46104D+00 - 0.20730D+01 -0.41009D-03 0.50000D+00 0.50000D+00 - 0.10113D+01 0.14321D-03 0.22692D+00 0.10547D+00 + 0.71870D+05 0.11953D-04 -0.37552D-05 -0.27688D-05 + 0.17045D+05 0.10693D-03 -0.33553D-04 -0.24825D-04 + 0.55290D+04 0.63016D-03 -0.19828D-03 -0.14624D-03 + 0.21159D+04 0.28864D-02 -0.90910D-03 -0.67277D-03 + 0.90429D+03 0.10872D-01 -0.34505D-02 -0.25474D-02 + 0.41410D+03 0.36342D-01 -0.11637D-01 -0.86256D-02 + 0.19900D+03 0.10016D+00 -0.32871D-01 -0.24349D-01 + 0.99853D+02 0.23110D+00 -0.78322D-01 -0.58430D-01 + 0.51586D+02 0.40685D+00 -0.14690D+00 -0.10979D+00 + 0.27480D+02 0.50000D+00 -0.18293D+00 -0.13827D+00 + 0.14832D+02 0.37621D+00 -0.10963D+00 -0.77805D-01 + 0.80320D+01 0.13360D+00 0.19620D+00 0.17579D+00 + 0.41132D+01 0.13022D-01 0.49604D+00 0.46104D+00 + 0.20730D+01 -0.41009D-03 0.50000D+00 0.50000D+00 + 0.10113D+01 0.14321D-03 0.22692D+00 0.10547D+00 1 1 1 1 1 - 0.42781D+00 1.0000000 + 0.42781D+00 1.0000000 1 1 1 1 1 - 0.19145D+00 1.0000000 + 0.19145D+00 1.0000000 1 1 1 1 1 - 0.83340D-01 1.0000000 + 0.83340D-01 1.0000000 1 1 1 1 1 - 0.33751D-01 1.0000000 + 0.33751D-01 1.0000000 1 2 2 9 1 - 0.11432D+04 0.15283D-03 - 0.34598D+03 0.15006D-02 - 0.13423D+03 0.86580D-02 - 0.60572D+02 0.33246D-01 - 0.29285D+02 0.10472D+00 - 0.14341D+02 0.24378D+00 - 0.73033D+01 0.40818D+00 - 0.37113D+01 0.50000D+00 - 0.18551D+01 0.47406D+00 + 0.11432D+04 0.15283D-03 + 0.34598D+03 0.15006D-02 + 0.13423D+03 0.86580D-02 + 0.60572D+02 0.33246D-01 + 0.29285D+02 0.10472D+00 + 0.14341D+02 0.24378D+00 + 0.73033D+01 0.40818D+00 + 0.37113D+01 0.50000D+00 + 0.18551D+01 0.47406D+00 1 2 2 1 1 - 0.89798D+00 1.0000000 + 0.89798D+00 1.0000000 1 2 2 1 1 - 0.41538D+00 1.0000000 + 0.41538D+00 1.0000000 1 2 2 1 1 - 0.17385D+00 1.0000000 + 0.17385D+00 1.0000000 1 2 2 1 1 - 0.73000D-01 1.0000000 + 0.73000D-01 1.0000000 1 3 3 1 1 - 5.780000D+00 1.0000000 + 5.780000D+00 1.0000000 1 3 3 1 1 - 1.700000D+00 1.0000000 + 1.700000D+00 1.0000000 1 3 3 1 1 - 0.500000D+00 1.0000000 + 0.500000D+00 1.0000000 1 3 3 1 1 - 0.200000D+00 1.0000000 + 0.200000D+00 1.0000000 1 4 4 1 1 - 1.540000D+00 1.0000000 + 1.540000D+00 1.0000000 1 4 4 1 1 - 0.380000D+00 1.0000000 + 0.380000D+00 1.0000000 1 5 5 1 1 0.520000D+00 1.0000000 # ARSENIC As pc-4 22 1 0 0 20 4 - 0.50062D+08 0.11835D-05 -0.22108D-06 0.72474D-07 0.36411D-07 - 0.74942D+07 0.92058D-05 -0.17189D-05 0.56394D-06 0.28335D-06 - 0.17055D+07 0.48416D-04 -0.90469D-05 0.29647D-05 0.14894D-05 - 0.48330D+06 0.20457D-03 -0.38197D-04 0.12537D-04 0.62993D-05 - 0.15754D+06 0.74865D-03 -0.14002D-03 0.45872D-04 0.23045D-04 - 0.56716D+05 0.24597D-02 -0.46005D-03 0.15109D-03 0.75925D-04 - 0.22052D+05 0.73946D-02 -0.13901D-02 0.45547D-03 0.22882D-03 - 0.91239D+04 0.20530D-01 -0.38823D-02 0.12775D-02 0.64212D-03 - 0.39792D+04 0.52479D-01 -0.10124D-01 0.33254D-02 0.16713D-02 - 0.18171D+04 0.12151D+00 -0.24222D-01 0.80317D-02 0.40409D-02 - 0.86548D+03 0.24496D+00 -0.52760D-01 0.17549D-01 0.88350D-02 - 0.42775D+03 0.40872D+00 -0.99960D-01 0.34122D-01 0.17233D-01 - 0.21694D+03 0.50000D+00 -0.15648D+00 0.54511D-01 0.27622D-01 - 0.11241D+03 0.36553D+00 -0.15694D+00 0.59619D-01 0.30530D-01 - 0.58715D+02 0.10946D+00 0.80392D-02 -0.69735D-02 -0.37334D-02 - 0.30989D+02 0.49541D-02 0.36498D+00 -0.18128D+00 -0.96584D-01 - 0.16233D+02 0.83481D-03 0.50000D+00 -0.36136D+00 -0.20311D+00 - 0.85915D+01 -0.47685D-03 0.22060D+00 -0.13948D+00 -0.81337D-01 - 0.43244D+01 0.26080D-03 0.19687D-01 0.34302D+00 0.23792D+00 - 0.22033D+01 -0.14033D-03 -0.53398D-03 0.50000D+00 0.50000D+00 + 0.50062D+08 0.11835D-05 -0.22108D-06 0.72474D-07 0.36411D-07 + 0.74942D+07 0.92058D-05 -0.17189D-05 0.56394D-06 0.28335D-06 + 0.17055D+07 0.48416D-04 -0.90469D-05 0.29647D-05 0.14894D-05 + 0.48330D+06 0.20457D-03 -0.38197D-04 0.12537D-04 0.62993D-05 + 0.15754D+06 0.74865D-03 -0.14002D-03 0.45872D-04 0.23045D-04 + 0.56716D+05 0.24597D-02 -0.46005D-03 0.15109D-03 0.75925D-04 + 0.22052D+05 0.73946D-02 -0.13901D-02 0.45547D-03 0.22882D-03 + 0.91239D+04 0.20530D-01 -0.38823D-02 0.12775D-02 0.64212D-03 + 0.39792D+04 0.52479D-01 -0.10124D-01 0.33254D-02 0.16713D-02 + 0.18171D+04 0.12151D+00 -0.24222D-01 0.80317D-02 0.40409D-02 + 0.86548D+03 0.24496D+00 -0.52760D-01 0.17549D-01 0.88350D-02 + 0.42775D+03 0.40872D+00 -0.99960D-01 0.34122D-01 0.17233D-01 + 0.21694D+03 0.50000D+00 -0.15648D+00 0.54511D-01 0.27622D-01 + 0.11241D+03 0.36553D+00 -0.15694D+00 0.59619D-01 0.30530D-01 + 0.58715D+02 0.10946D+00 0.80392D-02 -0.69735D-02 -0.37334D-02 + 0.30989D+02 0.49541D-02 0.36498D+00 -0.18128D+00 -0.96584D-01 + 0.16233D+02 0.83481D-03 0.50000D+00 -0.36136D+00 -0.20311D+00 + 0.85915D+01 -0.47685D-03 0.22060D+00 -0.13948D+00 -0.81337D-01 + 0.43244D+01 0.26080D-03 0.19687D-01 0.34302D+00 0.23792D+00 + 0.22033D+01 -0.14033D-03 -0.53398D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.10957D+01 1.0000000 + 0.10957D+01 1.0000000 1 0 0 1 1 - 0.41542D+00 1.0000000 + 0.41542D+00 1.0000000 1 0 0 1 1 - 0.18822D+00 1.0000000 + 0.18822D+00 1.0000000 1 0 0 1 1 - 0.80706D-01 1.0000000 + 0.80706D-01 1.0000000 1 1 1 15 3 - 0.70183D+05 0.14221D-04 -0.44834D-05 -0.33091D-05 - 0.16594D+05 0.12773D-03 -0.40369D-04 -0.29916D-04 - 0.53804D+04 0.75122D-03 -0.23727D-03 -0.17518D-03 - 0.20626D+04 0.34156D-02 -0.10838D-02 -0.80346D-03 - 0.88531D+03 0.12634D-01 -0.40284D-02 -0.29774D-02 - 0.41043D+03 0.40755D-01 -0.13165D-01 -0.97785D-02 - 0.19962D+03 0.10938D+00 -0.36144D-01 -0.26812D-01 - 0.10144D+03 0.24458D+00 -0.83855D-01 -0.62744D-01 - 0.52948D+02 0.42083D+00 -0.15324D+00 -0.11475D+00 - 0.28463D+02 0.50000D+00 -0.18422D+00 -0.13988D+00 - 0.15568D+02 0.36423D+00 -0.10194D+00 -0.70870D-01 - 0.85785D+01 0.12917D+00 0.20347D+00 0.18316D+00 - 0.44369D+01 0.13502D-01 0.50000D+00 0.47637D+00 - 0.22722D+01 -0.63560D-03 0.49933D+00 0.50000D+00 - 0.11326D+01 0.25160D-03 0.22450D+00 0.10734D+00 + 0.70183D+05 0.14221D-04 -0.44834D-05 -0.33091D-05 + 0.16594D+05 0.12773D-03 -0.40369D-04 -0.29916D-04 + 0.53804D+04 0.75122D-03 -0.23727D-03 -0.17518D-03 + 0.20626D+04 0.34156D-02 -0.10838D-02 -0.80346D-03 + 0.88531D+03 0.12634D-01 -0.40284D-02 -0.29774D-02 + 0.41043D+03 0.40755D-01 -0.13165D-01 -0.97785D-02 + 0.19962D+03 0.10938D+00 -0.36144D-01 -0.26812D-01 + 0.10144D+03 0.24458D+00 -0.83855D-01 -0.62744D-01 + 0.52948D+02 0.42083D+00 -0.15324D+00 -0.11475D+00 + 0.28463D+02 0.50000D+00 -0.18422D+00 -0.13988D+00 + 0.15568D+02 0.36423D+00 -0.10194D+00 -0.70870D-01 + 0.85785D+01 0.12917D+00 0.20347D+00 0.18316D+00 + 0.44369D+01 0.13502D-01 0.50000D+00 0.47637D+00 + 0.22722D+01 -0.63560D-03 0.49933D+00 0.50000D+00 + 0.11326D+01 0.25160D-03 0.22450D+00 0.10734D+00 1 1 1 1 1 - 0.50258D+00 1.0000000 + 0.50258D+00 1.0000000 1 1 1 1 1 - 0.23025D+00 1.0000000 + 0.23025D+00 1.0000000 1 1 1 1 1 - 0.10119D+00 1.0000000 + 0.10119D+00 1.0000000 1 1 1 1 1 - 0.41818D-01 1.0000000 + 0.41818D-01 1.0000000 1 2 2 9 1 - 0.13163D+04 0.13294D-03 - 0.39765D+03 0.13226D-02 - 0.15442D+03 0.76777D-02 - 0.69551D+02 0.30494D-01 - 0.33306D+02 0.99649D-01 - 0.16283D+02 0.23492D+00 - 0.83003D+01 0.40194D+00 - 0.42279D+01 0.50000D+00 - 0.21236D+01 0.47162D+00 + 0.13163D+04 0.13294D-03 + 0.39765D+03 0.13226D-02 + 0.15442D+03 0.76777D-02 + 0.69551D+02 0.30494D-01 + 0.33306D+02 0.99649D-01 + 0.16283D+02 0.23492D+00 + 0.83003D+01 0.40194D+00 + 0.42279D+01 0.50000D+00 + 0.21236D+01 0.47162D+00 1 2 2 1 1 - 0.10337D+01 1.0000000 + 0.10337D+01 1.0000000 1 2 2 1 1 - 0.47975D+00 1.0000000 + 0.47975D+00 1.0000000 1 2 2 1 1 - 0.19243D+00 1.0000000 + 0.19243D+00 1.0000000 1 2 2 1 1 - 0.80000D-01 1.0000000 + 0.80000D-01 1.0000000 1 3 3 1 1 - 6.360000D+00 1.0000000 + 6.360000D+00 1.0000000 1 3 3 1 1 - 1.870000D+00 1.0000000 + 1.870000D+00 1.0000000 1 3 3 1 1 - 0.550000D+00 1.0000000 + 0.550000D+00 1.0000000 1 3 3 1 1 - 0.220000D+00 1.0000000 + 0.220000D+00 1.0000000 1 4 4 1 1 - 1.690000D+00 1.0000000 + 1.690000D+00 1.0000000 1 4 4 1 1 - 0.420000D+00 1.0000000 + 0.420000D+00 1.0000000 1 5 5 1 1 0.630000D+00 1.0000000 # SELENIUM Se pc-4 22 1 0 0 20 4 - 0.58887D+08 0.10370D-05 -0.18991D-06 0.63053D-07 0.31788D-07 - 0.88051D+07 0.80629D-05 -0.14758D-05 0.49048D-06 0.24724D-06 - 0.20052D+07 0.42424D-04 -0.77715D-05 0.25792D-05 0.13004D-05 - 0.56763D+06 0.17941D-03 -0.32840D-04 0.10919D-04 0.55038D-05 - 0.18530D+06 0.65367D-03 -0.11985D-03 0.39761D-04 0.20048D-04 - 0.66916D+05 0.21390D-02 -0.39209D-03 0.13046D-03 0.65759D-04 - 0.26093D+05 0.64111D-02 -0.11809D-02 0.39179D-03 0.19757D-03 - 0.10833D+05 0.17734D-01 -0.32827D-02 0.10943D-02 0.55166D-03 - 0.47426D+04 0.45351D-01 -0.85489D-02 0.28421D-02 0.14339D-02 - 0.21698D+04 0.10617D+00 -0.20599D-01 0.69153D-02 0.34886D-02 - 0.10313D+04 0.22004D+00 -0.45767D-01 0.15387D-01 0.77777D-02 - 0.50584D+03 0.38468D+00 -0.89990D-01 0.31021D-01 0.15700D-01 - 0.25421D+03 0.50000D+00 -0.14671D+00 0.51486D-01 0.26207D-01 - 0.13070D+03 0.39871D+00 -0.16232D+00 0.61739D-01 0.31607D-01 - 0.68108D+02 0.13789D+00 -0.22081D-01 0.61387D-02 0.32812D-02 - 0.34853D+02 0.94111D-02 0.33454D+00 -0.16623D+00 -0.89250D-01 - 0.18069D+02 0.31410D-03 0.50000D+00 -0.35715D+00 -0.20072D+00 - 0.94975D+01 -0.26619D-03 0.23288D+00 -0.16252D+00 -0.97867D-01 - 0.47991D+01 0.17134D-03 0.22253D-01 0.32084D+00 0.22819D+00 - 0.24539D+01 -0.99504D-04 -0.45566D-03 0.50000D+00 0.50000D+00 + 0.58887D+08 0.10370D-05 -0.18991D-06 0.63053D-07 0.31788D-07 + 0.88051D+07 0.80629D-05 -0.14758D-05 0.49048D-06 0.24724D-06 + 0.20052D+07 0.42424D-04 -0.77715D-05 0.25792D-05 0.13004D-05 + 0.56763D+06 0.17941D-03 -0.32840D-04 0.10919D-04 0.55038D-05 + 0.18530D+06 0.65367D-03 -0.11985D-03 0.39761D-04 0.20048D-04 + 0.66916D+05 0.21390D-02 -0.39209D-03 0.13046D-03 0.65759D-04 + 0.26093D+05 0.64111D-02 -0.11809D-02 0.39179D-03 0.19757D-03 + 0.10833D+05 0.17734D-01 -0.32827D-02 0.10943D-02 0.55166D-03 + 0.47426D+04 0.45351D-01 -0.85489D-02 0.28421D-02 0.14339D-02 + 0.21698D+04 0.10617D+00 -0.20599D-01 0.69153D-02 0.34886D-02 + 0.10313D+04 0.22004D+00 -0.45767D-01 0.15387D-01 0.77777D-02 + 0.50584D+03 0.38468D+00 -0.89990D-01 0.31021D-01 0.15700D-01 + 0.25421D+03 0.50000D+00 -0.14671D+00 0.51486D-01 0.26207D-01 + 0.13070D+03 0.39871D+00 -0.16232D+00 0.61739D-01 0.31607D-01 + 0.68108D+02 0.13789D+00 -0.22081D-01 0.61387D-02 0.32812D-02 + 0.34853D+02 0.94111D-02 0.33454D+00 -0.16623D+00 -0.89250D-01 + 0.18069D+02 0.31410D-03 0.50000D+00 -0.35715D+00 -0.20072D+00 + 0.94975D+01 -0.26619D-03 0.23288D+00 -0.16252D+00 -0.97867D-01 + 0.47991D+01 0.17134D-03 0.22253D-01 0.32084D+00 0.22819D+00 + 0.24539D+01 -0.99504D-04 -0.45566D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.12283D+01 1.0000000 + 0.12283D+01 1.0000000 1 0 0 1 1 - 0.48979D+00 1.0000000 + 0.48979D+00 1.0000000 1 0 0 1 1 - 0.22350D+00 1.0000000 + 0.22350D+00 1.0000000 1 0 0 1 1 - 0.96000D-01 1.0000000 + 0.96000D-01 1.0000000 1 1 1 15 3 - 0.79850D+05 0.12529D-04 -0.40052D-05 -0.28959D-05 - 0.18951D+05 0.11171D-03 -0.35742D-04 -0.25928D-04 - 0.61646D+04 0.65414D-03 -0.20946D-03 -0.15149D-03 - 0.23668D+04 0.29789D-02 -0.95676D-03 -0.69430D-03 - 0.10143D+04 0.11167D-01 -0.36078D-02 -0.26122D-02 - 0.46654D+03 0.36948D-01 -0.12071D-01 -0.87763D-02 - 0.22535D+03 0.10122D+00 -0.33843D-01 -0.24598D-01 - 0.11369D+03 0.23214D+00 -0.80388D-01 -0.58884D-01 - 0.59015D+02 0.40877D+00 -0.15047D+00 -0.11049D+00 - 0.31585D+02 0.50000D+00 -0.18727D+00 -0.13926D+00 - 0.17190D+02 0.37545D+00 -0.11112D+00 -0.76747D-01 - 0.94217D+01 0.13665D+00 0.19262D+00 0.17293D+00 - 0.48821D+01 0.14629D-01 0.49566D+00 0.46856D+00 - 0.25189D+01 -0.59757D-03 0.50000D+00 0.50000D+00 - 0.12699D+01 0.24417D-03 0.22378D+00 0.90020D-01 + 0.79850D+05 0.12529D-04 -0.40052D-05 -0.28959D-05 + 0.18951D+05 0.11171D-03 -0.35742D-04 -0.25928D-04 + 0.61646D+04 0.65414D-03 -0.20946D-03 -0.15149D-03 + 0.23668D+04 0.29789D-02 -0.95676D-03 -0.69430D-03 + 0.10143D+04 0.11167D-01 -0.36078D-02 -0.26122D-02 + 0.46654D+03 0.36948D-01 -0.12071D-01 -0.87763D-02 + 0.22535D+03 0.10122D+00 -0.33843D-01 -0.24598D-01 + 0.11369D+03 0.23214D+00 -0.80388D-01 -0.58884D-01 + 0.59015D+02 0.40877D+00 -0.15047D+00 -0.11049D+00 + 0.31585D+02 0.50000D+00 -0.18727D+00 -0.13926D+00 + 0.17190D+02 0.37545D+00 -0.11112D+00 -0.76747D-01 + 0.94217D+01 0.13665D+00 0.19262D+00 0.17293D+00 + 0.48821D+01 0.14629D-01 0.49566D+00 0.46856D+00 + 0.25189D+01 -0.59757D-03 0.50000D+00 0.50000D+00 + 0.12699D+01 0.24417D-03 0.22378D+00 0.90020D-01 1 1 1 1 1 - 0.58164D+00 1.0000000 + 0.58164D+00 1.0000000 1 1 1 1 1 - 0.26697D+00 1.0000000 + 0.26697D+00 1.0000000 1 1 1 1 1 - 0.11671D+00 1.0000000 + 0.11671D+00 1.0000000 1 1 1 1 1 - 0.48274D-01 1.0000000 + 0.48274D-01 1.0000000 1 2 2 9 1 - 0.14786D+04 0.12463D-03 - 0.44692D+03 0.12421D-02 - 0.17415D+03 0.72116D-02 - 0.78511D+02 0.29167D-01 - 0.37520D+02 0.97039D-01 - 0.18450D+02 0.22907D+00 - 0.94967D+01 0.39708D+00 - 0.49116D+01 0.50000D+00 - 0.25199D+01 0.47765D+00 + 0.14786D+04 0.12463D-03 + 0.44692D+03 0.12421D-02 + 0.17415D+03 0.72116D-02 + 0.78511D+02 0.29167D-01 + 0.37520D+02 0.97039D-01 + 0.18450D+02 0.22907D+00 + 0.94967D+01 0.39708D+00 + 0.49116D+01 0.50000D+00 + 0.25199D+01 0.47765D+00 1 2 2 1 1 - 0.12559D+01 1.0000000 + 0.12559D+01 1.0000000 1 2 2 1 1 - 0.59978D+00 1.0000000 + 0.59978D+00 1.0000000 1 2 2 1 1 - 0.25295D+00 1.0000000 + 0.25295D+00 1.0000000 1 2 2 1 1 - 0.10500D+00 1.0000000 + 0.10500D+00 1.0000000 1 3 3 1 1 - 6.990000D+00 1.0000000 + 6.990000D+00 1.0000000 1 3 3 1 1 - 2.060000D+00 1.0000000 + 2.060000D+00 1.0000000 1 3 3 1 1 - 0.610000D+00 1.0000000 + 0.610000D+00 1.0000000 1 3 3 1 1 - 0.242000D+00 1.0000000 + 0.242000D+00 1.0000000 1 4 4 1 1 - 1.860000D+00 1.0000000 + 1.860000D+00 1.0000000 1 4 4 1 1 - 0.460000D+00 1.0000000 + 0.460000D+00 1.0000000 1 5 5 1 1 0.700000D+00 1.0000000 # BROMINE Br pc-4 22 1 0 0 20 4 - 0.67476D+08 0.95481D-06 -0.17088D-06 0.54932D-07 0.28664D-07 - 0.10151D+08 0.73702D-05 -0.13184D-05 0.42427D-06 0.22136D-06 - 0.23220D+07 0.38502D-04 -0.68925D-05 0.22147D-05 0.11557D-05 - 0.66095D+06 0.16176D-03 -0.28937D-04 0.93163D-05 0.48604D-05 - 0.21660D+06 0.58674D-03 -0.10512D-03 0.33763D-04 0.17620D-04 - 0.78562D+05 0.19072D-02 -0.34162D-03 0.11007D-03 0.57421D-04 - 0.30791D+05 0.56820D-02 -0.10223D-02 0.32830D-03 0.17135D-03 - 0.12834D+05 0.15705D-01 -0.28378D-02 0.91599D-03 0.47790D-03 - 0.56261D+04 0.40356D-01 -0.74117D-02 0.23847D-02 0.12452D-02 - 0.25729D+04 0.95470D-01 -0.17998D-01 0.58465D-02 0.30524D-02 - 0.12205D+04 0.20208D+00 -0.40534D-01 0.13174D-01 0.68915D-02 - 0.59637D+03 0.36522D+00 -0.81683D-01 0.27184D-01 0.14236D-01 - 0.29911D+03 0.50000D+00 -0.13724D+00 0.46397D-01 0.24432D-01 - 0.15373D+03 0.43751D+00 -0.16606D+00 0.60396D-01 0.31978D-01 - 0.80216D+02 0.18015D+00 -0.55948D-01 0.19760D-01 0.10701D-01 - 0.40066D+02 0.17849D-01 0.28847D+00 -0.13604D+00 -0.75484D-01 - 0.20827D+02 -0.72489D-03 0.50000D+00 -0.33015D+00 -0.19149D+00 - 0.11009D+02 0.23991D-03 0.27081D+00 -0.20723D+00 -0.12916D+00 - 0.56925D+01 -0.83796D-04 0.34489D-01 0.24618D+00 0.17861D+00 - 0.29069D+01 0.32601D-04 -0.38920D-03 0.50000D+00 0.50000D+00 + 0.67476D+08 0.95481D-06 -0.17088D-06 0.54932D-07 0.28664D-07 + 0.10151D+08 0.73702D-05 -0.13184D-05 0.42427D-06 0.22136D-06 + 0.23220D+07 0.38502D-04 -0.68925D-05 0.22147D-05 0.11557D-05 + 0.66095D+06 0.16176D-03 -0.28937D-04 0.93163D-05 0.48604D-05 + 0.21660D+06 0.58674D-03 -0.10512D-03 0.33763D-04 0.17620D-04 + 0.78562D+05 0.19072D-02 -0.34162D-03 0.11007D-03 0.57421D-04 + 0.30791D+05 0.56820D-02 -0.10223D-02 0.32830D-03 0.17135D-03 + 0.12834D+05 0.15705D-01 -0.28378D-02 0.91599D-03 0.47790D-03 + 0.56261D+04 0.40356D-01 -0.74117D-02 0.23847D-02 0.12452D-02 + 0.25729D+04 0.95470D-01 -0.17998D-01 0.58465D-02 0.30524D-02 + 0.12205D+04 0.20208D+00 -0.40534D-01 0.13174D-01 0.68915D-02 + 0.59637D+03 0.36522D+00 -0.81683D-01 0.27184D-01 0.14236D-01 + 0.29911D+03 0.50000D+00 -0.13724D+00 0.46397D-01 0.24432D-01 + 0.15373D+03 0.43751D+00 -0.16606D+00 0.60396D-01 0.31978D-01 + 0.80216D+02 0.18015D+00 -0.55948D-01 0.19760D-01 0.10701D-01 + 0.40066D+02 0.17849D-01 0.28847D+00 -0.13604D+00 -0.75484D-01 + 0.20827D+02 -0.72489D-03 0.50000D+00 -0.33015D+00 -0.19149D+00 + 0.11009D+02 0.23991D-03 0.27081D+00 -0.20723D+00 -0.12916D+00 + 0.56925D+01 -0.83796D-04 0.34489D-01 0.24618D+00 0.17861D+00 + 0.29069D+01 0.32601D-04 -0.38920D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.14466D+01 1.0000000 + 0.14466D+01 1.0000000 1 0 0 1 1 - 0.56731D+00 1.0000000 + 0.56731D+00 1.0000000 1 0 0 1 1 - 0.26161D+00 1.0000000 + 0.26161D+00 1.0000000 1 0 0 1 1 - 0.11239D+00 1.0000000 + 0.11239D+00 1.0000000 1 1 1 15 3 - 0.94089D+05 0.10486D-04 -0.33151D-05 -0.23699D-05 - 0.22223D+05 0.94337D-04 -0.29758D-04 -0.21354D-04 - 0.72027D+04 0.55675D-03 -0.17625D-03 -0.12604D-03 - 0.27524D+04 0.25680D-02 -0.81302D-03 -0.58357D-03 - 0.11720D+04 0.98167D-02 -0.31334D-02 -0.22433D-02 - 0.53438D+03 0.33166D-01 -0.10672D-01 -0.76750D-02 - 0.25710D+03 0.92180D-01 -0.30394D-01 -0.21845D-01 - 0.12926D+03 0.21638D+00 -0.73625D-01 -0.53344D-01 - 0.67012D+02 0.39088D+00 -0.14158D+00 -0.10283D+00 - 0.35844D+02 0.50000D+00 -0.18521D+00 -0.13638D+00 - 0.19440D+02 0.39868D+00 -0.12544D+00 -0.87241D-01 - 0.10591D+02 0.15526D+00 0.16365D+00 0.14807D+00 - 0.55071D+01 0.18006D-01 0.47374D+00 0.44760D+00 - 0.28621D+01 -0.52009D-03 0.50000D+00 0.50000D+00 - 0.14568D+01 0.23157D-03 0.23222D+00 0.10625D+00 + 0.94089D+05 0.10486D-04 -0.33151D-05 -0.23699D-05 + 0.22223D+05 0.94337D-04 -0.29758D-04 -0.21354D-04 + 0.72027D+04 0.55675D-03 -0.17625D-03 -0.12604D-03 + 0.27524D+04 0.25680D-02 -0.81302D-03 -0.58357D-03 + 0.11720D+04 0.98167D-02 -0.31334D-02 -0.22433D-02 + 0.53438D+03 0.33166D-01 -0.10672D-01 -0.76750D-02 + 0.25710D+03 0.92180D-01 -0.30394D-01 -0.21845D-01 + 0.12926D+03 0.21638D+00 -0.73625D-01 -0.53344D-01 + 0.67012D+02 0.39088D+00 -0.14158D+00 -0.10283D+00 + 0.35844D+02 0.50000D+00 -0.18521D+00 -0.13638D+00 + 0.19440D+02 0.39868D+00 -0.12544D+00 -0.87241D-01 + 0.10591D+02 0.15526D+00 0.16365D+00 0.14807D+00 + 0.55071D+01 0.18006D-01 0.47374D+00 0.44760D+00 + 0.28621D+01 -0.52009D-03 0.50000D+00 0.50000D+00 + 0.14568D+01 0.23157D-03 0.23222D+00 0.10625D+00 1 1 1 1 1 - 0.68481D+00 1.0000000 + 0.68481D+00 1.0000000 1 1 1 1 1 - 0.31755D+00 1.0000000 + 0.31755D+00 1.0000000 1 1 1 1 1 - 0.13895D+00 1.0000000 + 0.13895D+00 1.0000000 1 1 1 1 1 - 0.57962D-01 1.0000000 + 0.57962D-01 1.0000000 1 2 2 9 1 - 0.15631D+04 0.12889D-03 - 0.47356D+03 0.12795D-02 - 0.18488D+03 0.74049D-02 - 0.83567D+02 0.29762D-01 - 0.40149D+02 0.98082D-01 - 0.19822D+02 0.23174D+00 - 0.10224D+02 0.40004D+00 - 0.53037D+01 0.50000D+00 - 0.27422D+01 0.46537D+00 + 0.15631D+04 0.12889D-03 + 0.47356D+03 0.12795D-02 + 0.18488D+03 0.74049D-02 + 0.83567D+02 0.29762D-01 + 0.40149D+02 0.98082D-01 + 0.19822D+02 0.23174D+00 + 0.10224D+02 0.40004D+00 + 0.53037D+01 0.50000D+00 + 0.27422D+01 0.46537D+00 1 2 2 1 1 - 0.13803D+01 1.0000000 + 0.13803D+01 1.0000000 1 2 2 1 1 - 0.66453D+00 1.0000000 + 0.66453D+00 1.0000000 1 2 2 1 1 - 0.27338D+00 1.0000000 + 0.27338D+00 1.0000000 1 2 2 1 1 - 0.11400D+00 1.0000000 + 0.11400D+00 1.0000000 1 3 3 1 1 - 7.690000D+00 1.0000000 + 7.690000D+00 1.0000000 1 3 3 1 1 - 2.260000D+00 1.0000000 + 2.260000D+00 1.0000000 1 3 3 1 1 - 0.670000D+00 1.0000000 + 0.670000D+00 1.0000000 1 3 3 1 1 - 0.266000D+00 1.0000000 + 0.266000D+00 1.0000000 1 4 4 1 1 - 2.040000D+00 1.0000000 + 2.040000D+00 1.0000000 1 4 4 1 1 - 0.510000D+00 1.0000000 + 0.510000D+00 1.0000000 1 5 5 1 1 0.770000D+00 1.0000000 # KRYPTON Kr pc-4 22 1 0 0 20 4 - 0.81180D+08 0.83286D-06 -0.14711D-06 0.45988D-07 0.24559D-07 - 0.12174D+08 0.64608D-05 -0.11408D-05 0.35698D-06 0.19061D-06 - 0.27750D+07 0.33921D-04 -0.59927D-05 0.18726D-05 0.10001D-05 - 0.78719D+06 0.14313D-03 -0.25273D-04 0.79124D-05 0.42244D-05 - 0.25719D+06 0.52131D-03 -0.92161D-04 0.28786D-04 0.15376D-04 - 0.92980D+05 0.17029D-02 -0.30106D-03 0.94320D-04 0.50353D-04 - 0.36316D+05 0.50998D-02 -0.90494D-03 0.28262D-03 0.15099D-03 - 0.15086D+05 0.14176D-01 -0.25264D-02 0.79282D-03 0.42327D-03 - 0.65926D+04 0.36671D-01 -0.66291D-02 0.20738D-02 0.11084D-02 - 0.30072D+04 0.87545D-01 -0.16218D-01 0.51193D-02 0.27347D-02 - 0.14229D+04 0.18835D+00 -0.36886D-01 0.11647D-01 0.62360D-02 - 0.69338D+03 0.34917D+00 -0.75730D-01 0.24443D-01 0.13094D-01 - 0.34715D+03 0.50000D+00 -0.13072D+00 0.42823D-01 0.23076D-01 - 0.17790D+03 0.47325D+00 -0.16969D+00 0.59390D-01 0.32146D-01 - 0.92353D+02 0.22200D+00 -0.82174D-01 0.29311D-01 0.16219D-01 - 0.45341D+02 0.27298D-01 0.25094D+00 -0.11350D+00 -0.64491D-01 - 0.23694D+02 -0.18715D-02 0.50000D+00 -0.30906D+00 -0.18282D+00 - 0.12583D+02 0.85263D-03 0.30737D+00 -0.23963D+00 -0.15312D+00 - 0.66050D+01 -0.39627D-03 0.48594D-01 0.19059D+00 0.14123D+00 - 0.33541D+01 0.18344D-03 -0.32884D-04 0.50000D+00 0.50000D+00 + 0.81180D+08 0.83286D-06 -0.14711D-06 0.45988D-07 0.24559D-07 + 0.12174D+08 0.64608D-05 -0.11408D-05 0.35698D-06 0.19061D-06 + 0.27750D+07 0.33921D-04 -0.59927D-05 0.18726D-05 0.10001D-05 + 0.78719D+06 0.14313D-03 -0.25273D-04 0.79124D-05 0.42244D-05 + 0.25719D+06 0.52131D-03 -0.92161D-04 0.28786D-04 0.15376D-04 + 0.92980D+05 0.17029D-02 -0.30106D-03 0.94320D-04 0.50353D-04 + 0.36316D+05 0.50998D-02 -0.90494D-03 0.28262D-03 0.15099D-03 + 0.15086D+05 0.14176D-01 -0.25264D-02 0.79282D-03 0.42327D-03 + 0.65926D+04 0.36671D-01 -0.66291D-02 0.20738D-02 0.11084D-02 + 0.30072D+04 0.87545D-01 -0.16218D-01 0.51193D-02 0.27347D-02 + 0.14229D+04 0.18835D+00 -0.36886D-01 0.11647D-01 0.62360D-02 + 0.69338D+03 0.34917D+00 -0.75730D-01 0.24443D-01 0.13094D-01 + 0.34715D+03 0.50000D+00 -0.13072D+00 0.42823D-01 0.23076D-01 + 0.17790D+03 0.47325D+00 -0.16969D+00 0.59390D-01 0.32146D-01 + 0.92353D+02 0.22200D+00 -0.82174D-01 0.29311D-01 0.16219D-01 + 0.45341D+02 0.27298D-01 0.25094D+00 -0.11350D+00 -0.64491D-01 + 0.23694D+02 -0.18715D-02 0.50000D+00 -0.30906D+00 -0.18282D+00 + 0.12583D+02 0.85263D-03 0.30737D+00 -0.23963D+00 -0.15312D+00 + 0.66050D+01 -0.39627D-03 0.48594D-01 0.19059D+00 0.14123D+00 + 0.33541D+01 0.18344D-03 -0.32884D-04 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.16622D+01 1.0000000 + 0.16622D+01 1.0000000 1 0 0 1 1 - 0.65406D+00 1.0000000 + 0.65406D+00 1.0000000 1 0 0 1 1 - 0.30317D+00 1.0000000 + 0.30317D+00 1.0000000 1 0 0 1 1 - 0.12970D+00 1.0000000 + 0.12970D+00 1.0000000 1 1 1 15 3 - 0.97285D+05 0.10975D-04 -0.35054D-05 -0.24940D-05 - 0.23066D+05 0.97926D-04 -0.31233D-04 -0.22303D-04 - 0.75083D+04 0.57287D-03 -0.18325D-03 -0.13042D-03 - 0.28842D+04 0.26135D-02 -0.83663D-03 -0.59763D-03 - 0.12350D+04 0.98929D-02 -0.31912D-02 -0.22739D-02 - 0.56595D+03 0.33181D-01 -0.10798D-01 -0.77286D-02 - 0.27329D+03 0.91962D-01 -0.30650D-01 -0.21929D-01 - 0.13778D+03 0.21555D+00 -0.74198D-01 -0.53526D-01 - 0.71579D+02 0.39031D+00 -0.14293D+00 -0.10341D+00 - 0.38347D+02 0.50000D+00 -0.18757D+00 -0.13764D+00 - 0.20853D+02 0.39972D+00 -0.12747D+00 -0.88167D-01 - 0.11399D+02 0.15743D+00 0.16250D+00 0.14787D+00 - 0.59444D+01 0.18709D-01 0.47704D+00 0.45575D+00 - 0.31150D+01 -0.57875D-03 0.50000D+00 0.50000D+00 - 0.16060D+01 0.26790D-03 0.22892D+00 0.10108D+00 + 0.97285D+05 0.10975D-04 -0.35054D-05 -0.24940D-05 + 0.23066D+05 0.97926D-04 -0.31233D-04 -0.22303D-04 + 0.75083D+04 0.57287D-03 -0.18325D-03 -0.13042D-03 + 0.28842D+04 0.26135D-02 -0.83663D-03 -0.59763D-03 + 0.12350D+04 0.98929D-02 -0.31912D-02 -0.22739D-02 + 0.56595D+03 0.33181D-01 -0.10798D-01 -0.77286D-02 + 0.27329D+03 0.91962D-01 -0.30650D-01 -0.21929D-01 + 0.13778D+03 0.21555D+00 -0.74198D-01 -0.53526D-01 + 0.71579D+02 0.39031D+00 -0.14293D+00 -0.10341D+00 + 0.38347D+02 0.50000D+00 -0.18757D+00 -0.13764D+00 + 0.20853D+02 0.39972D+00 -0.12747D+00 -0.88167D-01 + 0.11399D+02 0.15743D+00 0.16250D+00 0.14787D+00 + 0.59444D+01 0.18709D-01 0.47704D+00 0.45575D+00 + 0.31150D+01 -0.57875D-03 0.50000D+00 0.50000D+00 + 0.16060D+01 0.26790D-03 0.22892D+00 0.10108D+00 1 1 1 1 1 - 0.78222D+00 1.0000000 + 0.78222D+00 1.0000000 1 1 1 1 1 - 0.36532D+00 1.0000000 + 0.36532D+00 1.0000000 1 1 1 1 1 - 0.16062D+00 1.0000000 + 0.16062D+00 1.0000000 1 1 1 1 1 - 0.67693D-01 1.0000000 + 0.67693D-01 1.0000000 1 2 2 9 1 - 0.22197D+04 0.70314D-04 - 0.67013D+03 0.71349D-03 - 0.26309D+03 0.42479D-02 - 0.11669D+03 0.19439D-01 - 0.54856D+02 0.68495D-01 - 0.27847D+02 0.16348D+00 - 0.14745D+02 0.31872D+00 - 0.78827D+01 0.45606D+00 - 0.41703D+01 0.50000D+00 + 0.22197D+04 0.70314D-04 + 0.67013D+03 0.71349D-03 + 0.26309D+03 0.42479D-02 + 0.11669D+03 0.19439D-01 + 0.54856D+02 0.68495D-01 + 0.27847D+02 0.16348D+00 + 0.14745D+02 0.31872D+00 + 0.78827D+01 0.45606D+00 + 0.41703D+01 0.50000D+00 1 2 2 1 1 - 0.21682D+01 1.0000000 + 0.21682D+01 1.0000000 1 2 2 1 1 - 0.11032D+01 1.0000000 + 0.11032D+01 1.0000000 1 2 2 1 1 - 0.52379D+00 1.0000000 + 0.52379D+00 1.0000000 1 2 2 1 1 - 0.21800D+00 1.0000000 + 0.21800D+00 1.0000000 1 3 3 1 1 - 8.460000D+00 1.0000000 + 8.460000D+00 1.0000000 1 3 3 1 1 - 2.490000D+00 1.0000000 + 2.490000D+00 1.0000000 1 3 3 1 1 - 0.730000D+00 1.0000000 + 0.730000D+00 1.0000000 1 3 3 1 1 - 0.293000D+00 1.0000000 + 0.293000D+00 1.0000000 1 4 4 1 1 - 2.250000D+00 1.0000000 + 2.250000D+00 1.0000000 1 4 4 1 1 - 0.560000D+00 1.0000000 + 0.560000D+00 1.0000000 1 5 5 1 1 0.840000D+00 1.0000000 # SCANDIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Sc pc-4 26 1 0 0 20 4 - 0.25769D+08 0.88517D-06 -0.15726D-06 0.41645D-07 0.25079D-07 - 0.38566D+07 0.68863D-05 -0.12231D-05 0.32366D-06 0.19502D-06 - 0.87755D+06 0.36234D-04 -0.64386D-05 0.17056D-05 0.10269D-05 - 0.24856D+06 0.15317D-03 -0.27205D-04 0.71970D-05 0.43378D-05 - 0.81115D+05 0.55854D-03 -0.99318D-04 0.26320D-04 0.15842D-04 - 0.29298D+05 0.18263D-02 -0.32479D-03 0.85903D-04 0.51792D-04 - 0.11434D+05 0.54718D-02 -0.97663D-03 0.25902D-03 0.15586D-03 - 0.47461D+04 0.15210D-01 -0.27273D-02 0.72165D-03 0.43529D-03 - 0.20725D+04 0.39272D-01 -0.71440D-02 0.18995D-02 0.11428D-02 - 0.94468D+03 0.93226D-01 -0.17395D-01 0.46196D-02 0.27893D-02 - 0.44638D+03 0.19865D+00 -0.39210D-01 0.10527D-01 0.63362D-02 - 0.21660D+03 0.36246D+00 -0.79642D-01 0.21496D-01 0.13018D-01 - 0.10791D+03 0.50000D+00 -0.13219D+00 0.36831D-01 0.22222D-01 - 0.54929D+02 0.44617D+00 -0.16583D+00 0.47283D-01 0.28967D-01 - 0.28274D+02 0.18983D+00 -0.60619D-01 0.20542D-01 0.12259D-01 - 0.13616D+02 0.19545D-01 0.24676D+00 -0.96589D-01 -0.59607D-01 - 0.71461D+01 -0.13863D-02 0.50000D+00 -0.22171D+00 -0.14570D+00 - 0.36831D+01 0.49449D-03 0.34951D+00 -0.27020D+00 -0.18327D+00 - 0.18568D+01 -0.18800D-03 0.62067D-01 0.15932D+00 0.11927D+00 - 0.85209D+00 0.71141D-04 -0.57556D-03 0.50000D+00 0.50000D+00 + 0.25769D+08 0.88517D-06 -0.15726D-06 0.41645D-07 0.25079D-07 + 0.38566D+07 0.68863D-05 -0.12231D-05 0.32366D-06 0.19502D-06 + 0.87755D+06 0.36234D-04 -0.64386D-05 0.17056D-05 0.10269D-05 + 0.24856D+06 0.15317D-03 -0.27205D-04 0.71970D-05 0.43378D-05 + 0.81115D+05 0.55854D-03 -0.99318D-04 0.26320D-04 0.15842D-04 + 0.29298D+05 0.18263D-02 -0.32479D-03 0.85903D-04 0.51792D-04 + 0.11434D+05 0.54718D-02 -0.97663D-03 0.25902D-03 0.15586D-03 + 0.47461D+04 0.15210D-01 -0.27273D-02 0.72165D-03 0.43529D-03 + 0.20725D+04 0.39272D-01 -0.71440D-02 0.18995D-02 0.11428D-02 + 0.94468D+03 0.93226D-01 -0.17395D-01 0.46196D-02 0.27893D-02 + 0.44638D+03 0.19865D+00 -0.39210D-01 0.10527D-01 0.63362D-02 + 0.21660D+03 0.36246D+00 -0.79642D-01 0.21496D-01 0.13018D-01 + 0.10791D+03 0.50000D+00 -0.13219D+00 0.36831D-01 0.22222D-01 + 0.54929D+02 0.44617D+00 -0.16583D+00 0.47283D-01 0.28967D-01 + 0.28274D+02 0.18983D+00 -0.60619D-01 0.20542D-01 0.12259D-01 + 0.13616D+02 0.19545D-01 0.24676D+00 -0.96589D-01 -0.59607D-01 + 0.71461D+01 -0.13863D-02 0.50000D+00 -0.22171D+00 -0.14570D+00 + 0.36831D+01 0.49449D-03 0.34951D+00 -0.27020D+00 -0.18327D+00 + 0.18568D+01 -0.18800D-03 0.62067D-01 0.15932D+00 0.11927D+00 + 0.85209D+00 0.71141D-04 -0.57556D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.38325D+00 1.0000000 + 0.38325D+00 1.0000000 1 0 0 1 1 - 0.11311D+00 1.0000000 + 0.11311D+00 1.0000000 1 0 0 1 1 - 0.54150D-01 1.0000000 + 0.54150D-01 1.0000000 1 0 0 1 1 - 0.23402D-01 1.0000000 + 0.23402D-01 1.0000000 1 1 1 13 2 - 0.20634D+05 0.24733D-04 -0.66763D-05 - 0.48812D+04 0.22149D-03 -0.59040D-04 - 0.15853D+04 0.12924D-02 -0.34935D-03 - 0.60557D+03 0.58877D-02 -0.15766D-02 - 0.25759D+03 0.21363D-01 -0.58344D-02 - 0.12043D+03 0.63902D-01 -0.17390D-01 - 0.58501D+02 0.16252D+00 -0.46174D-01 - 0.29668D+02 0.32850D+00 -0.93714D-01 - 0.15644D+02 0.47662D+00 -0.15217D+00 - 0.87674D+01 0.50000D+00 -0.13924D+00 - 0.49651D+01 0.37009D+00 -0.11332D+00 - 0.27853D+01 0.15420D+00 0.17037D+00 - 0.14061D+01 0.18727D-01 0.50000D+00 + 0.20634D+05 0.24733D-04 -0.66763D-05 + 0.48812D+04 0.22149D-03 -0.59040D-04 + 0.15853D+04 0.12924D-02 -0.34935D-03 + 0.60557D+03 0.58877D-02 -0.15766D-02 + 0.25759D+03 0.21363D-01 -0.58344D-02 + 0.12043D+03 0.63902D-01 -0.17390D-01 + 0.58501D+02 0.16252D+00 -0.46174D-01 + 0.29668D+02 0.32850D+00 -0.93714D-01 + 0.15644D+02 0.47662D+00 -0.15217D+00 + 0.87674D+01 0.50000D+00 -0.13924D+00 + 0.49651D+01 0.37009D+00 -0.11332D+00 + 0.27853D+01 0.15420D+00 0.17037D+00 + 0.14061D+01 0.18727D-01 0.50000D+00 1 1 1 1 1 - 0.70874D+00 1.0000000 + 0.70874D+00 1.0000000 1 1 1 1 1 - 0.35232D+00 1.0000000 + 0.35232D+00 1.0000000 1 1 1 1 1 - 0.16789D+00 1.0000000 + 0.16789D+00 1.0000000 1 1 1 1 1 - 0.52000D-01 1.0000000 + 0.52000D-01 1.0000000 1 2 2 8 1 - 0.25868D+03 0.31493D-03 - 0.78394D+02 0.27790D-02 - 0.29814D+02 0.15446D-01 - 0.12518D+02 0.55923D-01 - 0.62270D+01 0.11318D+00 - 0.32114D+01 0.24500D+00 - 0.16553D+01 0.39001D+00 - 0.83417D+00 0.50000D+00 + 0.25868D+03 0.31493D-03 + 0.78394D+02 0.27790D-02 + 0.29814D+02 0.15446D-01 + 0.12518D+02 0.55923D-01 + 0.62270D+01 0.11318D+00 + 0.32114D+01 0.24500D+00 + 0.16553D+01 0.39001D+00 + 0.83417D+00 0.50000D+00 1 2 2 1 1 - 0.40352D+00 1.0000000 + 0.40352D+00 1.0000000 1 2 2 1 1 - 0.19013D+00 1.0000000 + 0.19013D+00 1.0000000 1 2 2 1 1 - 0.85367D-01 1.0000000 + 0.85367D-01 1.0000000 1 2 2 1 1 - 0.35225D-01 1.0000000 + 0.35225D-01 1.0000000 1 3 3 1 1 - 10.891000D+00 1.0000000 + 10.891000D+00 1.0000000 1 3 3 1 1 - 3.403000D+00 1.0000000 + 3.403000D+00 1.0000000 1 3 3 1 1 - 1.261000D+00 1.0000000 + 1.261000D+00 1.0000000 1 3 3 1 1 - 0.525000D+00 1.0000000 + 0.525000D+00 1.0000000 1 3 3 1 1 - 0.219000D+00 1.0000000 + 0.219000D+00 1.0000000 1 4 4 1 1 - 5.882000D+00 1.0000000 + 5.882000D+00 1.0000000 1 4 4 1 1 - 1.471000D+00 1.0000000 + 1.471000D+00 1.0000000 1 4 4 1 1 - 0.368000D+00 1.0000000 + 0.368000D+00 1.0000000 1 5 5 1 1 - 3.177000D+00 1.0000000 + 3.177000D+00 1.0000000 1 5 5 1 1 - 0.706000D+00 1.0000000 + 0.706000D+00 1.0000000 1 6 6 1 1 1.609000D+00 1.0000000 # TITANIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Ti pc-4 26 1 0 0 20 4 - 0.27799D+08 0.90528D-06 -0.16174D-06 0.43321D-07 0.25847D-07 - 0.41574D+07 0.70498D-05 -0.12590D-05 0.33722D-06 0.20130D-06 - 0.94567D+06 0.37098D-04 -0.66297D-05 0.17757D-05 0.10592D-05 - 0.26788D+06 0.15678D-03 -0.27999D-04 0.74996D-05 0.44779D-05 - 0.87437D+05 0.57145D-03 -0.10220D-03 0.27375D-04 0.16325D-04 - 0.31589D+05 0.18681D-02 -0.33404D-03 0.89487D-04 0.53447D-04 - 0.12326D+05 0.56009D-02 -0.10056D-02 0.26946D-03 0.16066D-03 - 0.51134D+04 0.15581D-01 -0.28096D-02 0.75338D-03 0.45015D-03 - 0.22316D+04 0.40221D-01 -0.73642D-02 0.19775D-02 0.11789D-02 - 0.10172D+04 0.95267D-01 -0.17891D-01 0.48186D-02 0.28820D-02 - 0.48126D+03 0.20184D+00 -0.40186D-01 0.10893D-01 0.64973D-02 - 0.23415D+03 0.36556D+00 -0.81046D-01 0.22227D-01 0.13335D-01 - 0.11698D+03 0.50000D+00 -0.13406D+00 0.37679D-01 0.22538D-01 - 0.59729D+02 0.44158D+00 -0.16612D+00 0.48486D-01 0.29429D-01 - 0.30816D+02 0.18517D+00 -0.57468D-01 0.19073D-01 0.11286D-01 - 0.14818D+02 0.18455D-01 0.26234D+00 -0.10333D+00 -0.63419D-01 - 0.77800D+01 -0.13732D-02 0.50000D+00 -0.23171D+00 -0.15144D+00 - 0.40558D+01 0.49582D-03 0.33378D+00 -0.26349D+00 -0.17749D+00 - 0.20870D+01 -0.18695D-03 0.58525D-01 0.17416D+00 0.13003D+00 - 0.95542D+00 0.67650D-04 -0.97517D-04 0.50000D+00 0.50000D+00 + 0.27799D+08 0.90528D-06 -0.16174D-06 0.43321D-07 0.25847D-07 + 0.41574D+07 0.70498D-05 -0.12590D-05 0.33722D-06 0.20130D-06 + 0.94567D+06 0.37098D-04 -0.66297D-05 0.17757D-05 0.10592D-05 + 0.26788D+06 0.15678D-03 -0.27999D-04 0.74996D-05 0.44779D-05 + 0.87437D+05 0.57145D-03 -0.10220D-03 0.27375D-04 0.16325D-04 + 0.31589D+05 0.18681D-02 -0.33404D-03 0.89487D-04 0.53447D-04 + 0.12326D+05 0.56009D-02 -0.10056D-02 0.26946D-03 0.16066D-03 + 0.51134D+04 0.15581D-01 -0.28096D-02 0.75338D-03 0.45015D-03 + 0.22316D+04 0.40221D-01 -0.73642D-02 0.19775D-02 0.11789D-02 + 0.10172D+04 0.95267D-01 -0.17891D-01 0.48186D-02 0.28820D-02 + 0.48126D+03 0.20184D+00 -0.40186D-01 0.10893D-01 0.64973D-02 + 0.23415D+03 0.36556D+00 -0.81046D-01 0.22227D-01 0.13335D-01 + 0.11698D+03 0.50000D+00 -0.13406D+00 0.37679D-01 0.22538D-01 + 0.59729D+02 0.44158D+00 -0.16612D+00 0.48486D-01 0.29429D-01 + 0.30816D+02 0.18517D+00 -0.57468D-01 0.19073D-01 0.11286D-01 + 0.14818D+02 0.18455D-01 0.26234D+00 -0.10333D+00 -0.63419D-01 + 0.77800D+01 -0.13732D-02 0.50000D+00 -0.23171D+00 -0.15144D+00 + 0.40558D+01 0.49582D-03 0.33378D+00 -0.26349D+00 -0.17749D+00 + 0.20870D+01 -0.18695D-03 0.58525D-01 0.17416D+00 0.13003D+00 + 0.95542D+00 0.67650D-04 -0.97517D-04 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.43154D+00 1.0000000 + 0.43154D+00 1.0000000 1 0 0 1 1 - 0.13157D+00 1.0000000 + 0.13157D+00 1.0000000 1 0 0 1 1 - 0.61279D-01 1.0000000 + 0.61279D-01 1.0000000 1 0 0 1 1 - 0.25948D-01 1.0000000 + 0.25948D-01 1.0000000 1 1 1 13 2 - 0.24009D+05 0.22187D-04 -0.62776D-05 - 0.56843D+04 0.19857D-03 -0.55488D-04 - 0.18458D+04 0.11608D-02 -0.32888D-03 - 0.70526D+03 0.52924D-02 -0.14855D-02 - 0.30077D+03 0.19192D-01 -0.54926D-02 - 0.14044D+03 0.58517D-01 -0.16693D-01 - 0.68110D+02 0.15055D+00 -0.44775D-01 - 0.34527D+02 0.31012D+00 -0.92880D-01 - 0.18190D+02 0.46258D+00 -0.15393D+00 - 0.10133D+02 0.50000D+00 -0.14944D+00 - 0.57021D+01 0.37276D+00 -0.11628D+00 - 0.31919D+01 0.15383D+00 0.16989D+00 - 0.16292D+01 0.18995D-01 0.50000D+00 + 0.24009D+05 0.22187D-04 -0.62776D-05 + 0.56843D+04 0.19857D-03 -0.55488D-04 + 0.18458D+04 0.11608D-02 -0.32888D-03 + 0.70526D+03 0.52924D-02 -0.14855D-02 + 0.30077D+03 0.19192D-01 -0.54926D-02 + 0.14044D+03 0.58517D-01 -0.16693D-01 + 0.68110D+02 0.15055D+00 -0.44775D-01 + 0.34527D+02 0.31012D+00 -0.92880D-01 + 0.18190D+02 0.46258D+00 -0.15393D+00 + 0.10133D+02 0.50000D+00 -0.14944D+00 + 0.57021D+01 0.37276D+00 -0.11628D+00 + 0.31919D+01 0.15383D+00 0.16989D+00 + 0.16292D+01 0.18995D-01 0.50000D+00 1 1 1 1 1 - 0.82504D+00 1.0000000 + 0.82504D+00 1.0000000 1 1 1 1 1 - 0.41016D+00 1.0000000 + 0.41016D+00 1.0000000 1 1 1 1 1 - 0.19527D+00 1.0000000 + 0.19527D+00 1.0000000 1 1 1 1 1 - 0.61000D-01 1.0000000 + 0.61000D-01 1.0000000 1 2 2 8 1 - 0.30048D+03 0.31253D-03 - 0.91092D+02 0.27915D-02 - 0.34673D+02 0.15674D-01 - 0.14554D+02 0.58776D-01 - 0.70481D+01 0.12875D+00 - 0.35655D+01 0.27443D+00 - 0.18133D+01 0.42101D+00 - 0.91299D+00 0.50000D+00 + 0.30048D+03 0.31253D-03 + 0.91092D+02 0.27915D-02 + 0.34673D+02 0.15674D-01 + 0.14554D+02 0.58776D-01 + 0.70481D+01 0.12875D+00 + 0.35655D+01 0.27443D+00 + 0.18133D+01 0.42101D+00 + 0.91299D+00 0.50000D+00 1 2 2 1 1 - 0.45282D+00 1.0000000 + 0.45282D+00 1.0000000 1 2 2 1 1 - 0.21972D+00 1.0000000 + 0.21972D+00 1.0000000 1 2 2 1 1 - 0.10222D+00 1.0000000 + 0.10222D+00 1.0000000 1 2 2 1 1 - 0.44281D-01 1.0000000 + 0.44281D-01 1.0000000 1 3 3 1 1 - 11.980000D+00 1.0000000 + 11.980000D+00 1.0000000 1 3 3 1 1 - 3.744000D+00 1.0000000 + 3.744000D+00 1.0000000 1 3 3 1 1 - 1.387000D+00 1.0000000 + 1.387000D+00 1.0000000 1 3 3 1 1 - 0.578000D+00 1.0000000 + 0.578000D+00 1.0000000 1 3 3 1 1 - 0.241000D+00 1.0000000 + 0.241000D+00 1.0000000 1 4 4 1 1 - 6.471000D+00 1.0000000 + 6.471000D+00 1.0000000 1 4 4 1 1 - 1.618000D+00 1.0000000 + 1.618000D+00 1.0000000 1 4 4 1 1 - 0.404000D+00 1.0000000 + 0.404000D+00 1.0000000 1 5 5 1 1 - 3.494000D+00 1.0000000 + 3.494000D+00 1.0000000 1 5 5 1 1 - 0.776000D+00 1.0000000 + 0.776000D+00 1.0000000 1 6 6 1 1 1.770000D+00 1.0000000 # VANADIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] V pc-4 26 1 0 0 20 4 - 0.19190D+08 0.16101D-05 -0.30993D-06 0.99100D-07 0.48903D-07 - 0.28722D+07 0.12528D-04 -0.24102D-05 0.77198D-06 0.38085D-06 - 0.65338D+06 0.65942D-04 -0.12698D-04 0.40571D-05 0.20023D-05 - 0.18504D+06 0.27874D-03 -0.53626D-04 0.17190D-04 0.84797D-05 - 0.60380D+05 0.10158D-02 -0.19583D-03 0.62525D-04 0.30862D-04 - 0.21810D+05 0.33162D-02 -0.63929D-03 0.20517D-03 0.10120D-03 - 0.85119D+04 0.98992D-02 -0.19203D-02 0.61289D-03 0.30258D-03 - 0.35336D+04 0.27271D-01 -0.53274D-02 0.17142D-02 0.84553D-03 - 0.15433D+04 0.69065D-01 -0.13821D-01 0.44206D-02 0.21838D-02 - 0.70282D+03 0.15788D+00 -0.32860D-01 0.10668D-01 0.52656D-02 - 0.33167D+03 0.30922D+00 -0.70818D-01 0.22934D-01 0.11354D-01 - 0.16211D+03 0.47659D+00 -0.12677D+00 0.42578D-01 0.21078D-01 - 0.81150D+02 0.50000D+00 -0.18114D+00 0.61384D-01 0.30638D-01 - 0.41285D+02 0.27442D+00 -0.12159D+00 0.47527D-01 0.23725D-01 - 0.20165D+02 0.45422D-01 0.14737D+00 -0.70517D-01 -0.35652D-01 - 0.10721D+02 -0.26762D-02 0.50000D+00 -0.25024D+00 -0.13230D+00 - 0.55372D+01 0.14416D-02 0.46502D+00 -0.37823D+00 -0.20944D+00 - 0.28480D+01 -0.74508D-03 0.12797D+00 0.13724D-01 0.10124D-01 - 0.14375D+01 0.40418D-03 0.24358D-02 0.50000D+00 0.35830D+00 - 0.71877D+00 -0.21310D-03 0.97961D-03 0.48003D+00 0.50000D+00 + 0.19190D+08 0.16101D-05 -0.30993D-06 0.99100D-07 0.48903D-07 + 0.28722D+07 0.12528D-04 -0.24102D-05 0.77198D-06 0.38085D-06 + 0.65338D+06 0.65942D-04 -0.12698D-04 0.40571D-05 0.20023D-05 + 0.18504D+06 0.27874D-03 -0.53626D-04 0.17190D-04 0.84797D-05 + 0.60380D+05 0.10158D-02 -0.19583D-03 0.62525D-04 0.30862D-04 + 0.21810D+05 0.33162D-02 -0.63929D-03 0.20517D-03 0.10120D-03 + 0.85119D+04 0.98992D-02 -0.19203D-02 0.61289D-03 0.30258D-03 + 0.35336D+04 0.27271D-01 -0.53274D-02 0.17142D-02 0.84553D-03 + 0.15433D+04 0.69065D-01 -0.13821D-01 0.44206D-02 0.21838D-02 + 0.70282D+03 0.15788D+00 -0.32860D-01 0.10668D-01 0.52656D-02 + 0.33167D+03 0.30922D+00 -0.70818D-01 0.22934D-01 0.11354D-01 + 0.16211D+03 0.47659D+00 -0.12677D+00 0.42578D-01 0.21078D-01 + 0.81150D+02 0.50000D+00 -0.18114D+00 0.61384D-01 0.30638D-01 + 0.41285D+02 0.27442D+00 -0.12159D+00 0.47527D-01 0.23725D-01 + 0.20165D+02 0.45422D-01 0.14737D+00 -0.70517D-01 -0.35652D-01 + 0.10721D+02 -0.26762D-02 0.50000D+00 -0.25024D+00 -0.13230D+00 + 0.55372D+01 0.14416D-02 0.46502D+00 -0.37823D+00 -0.20944D+00 + 0.28480D+01 -0.74508D-03 0.12797D+00 0.13724D-01 0.10124D-01 + 0.14375D+01 0.40418D-03 0.24358D-02 0.50000D+00 0.35830D+00 + 0.71877D+00 -0.21310D-03 0.97961D-03 0.48003D+00 0.50000D+00 1 0 0 1 1 - 0.35237D+00 1.0000000 + 0.35237D+00 1.0000000 1 0 0 1 1 - 0.13819D+00 1.0000000 + 0.13819D+00 1.0000000 1 0 0 1 1 - 0.60931D-01 1.0000000 + 0.60931D-01 1.0000000 1 0 0 1 1 - 0.25841D-01 1.0000000 + 0.25841D-01 1.0000000 1 1 1 13 2 - 0.27054D+05 0.21098D-04 -0.60788D-05 - 0.64077D+04 0.18861D-03 -0.53763D-04 - 0.20827D+04 0.11008D-02 -0.31762D-03 - 0.79706D+03 0.50070D-02 -0.14335D-02 - 0.34070D+03 0.18155D-01 -0.52912D-02 - 0.15906D+03 0.55850D-01 -0.16256D-01 - 0.77173D+02 0.14443D+00 -0.43727D-01 - 0.39161D+02 0.30059D+00 -0.92025D-01 - 0.20626D+02 0.45684D+00 -0.15431D+00 - 0.11448D+02 0.50000D+00 -0.15471D+00 - 0.64292D+01 0.37249D+00 -0.11562D+00 - 0.35982D+01 0.15212D+00 0.17292D+00 - 0.18417D+01 0.18688D-01 0.50000D+00 + 0.27054D+05 0.21098D-04 -0.60788D-05 + 0.64077D+04 0.18861D-03 -0.53763D-04 + 0.20827D+04 0.11008D-02 -0.31762D-03 + 0.79706D+03 0.50070D-02 -0.14335D-02 + 0.34070D+03 0.18155D-01 -0.52912D-02 + 0.15906D+03 0.55850D-01 -0.16256D-01 + 0.77173D+02 0.14443D+00 -0.43727D-01 + 0.39161D+02 0.30059D+00 -0.92025D-01 + 0.20626D+02 0.45684D+00 -0.15431D+00 + 0.11448D+02 0.50000D+00 -0.15471D+00 + 0.64292D+01 0.37249D+00 -0.11562D+00 + 0.35982D+01 0.15212D+00 0.17292D+00 + 0.18417D+01 0.18688D-01 0.50000D+00 1 1 1 1 1 - 0.93346D+00 1.0000000 + 0.93346D+00 1.0000000 1 1 1 1 1 - 0.46450D+00 1.0000000 + 0.46450D+00 1.0000000 1 1 1 1 1 - 0.22078D+00 1.0000000 + 0.22078D+00 1.0000000 1 1 1 1 1 - 0.69000D-01 1.0000000 + 0.69000D-01 1.0000000 1 2 2 8 1 - 0.34822D+03 0.30548D-03 - 0.10567D+03 0.27541D-02 - 0.40282D+02 0.15594D-01 - 0.17052D+02 0.58320D-01 - 0.83005D+01 0.13125D+00 - 0.41973D+01 0.27981D+00 - 0.21442D+01 0.42596D+00 - 0.10879D+01 0.50000D+00 + 0.34822D+03 0.30548D-03 + 0.10567D+03 0.27541D-02 + 0.40282D+02 0.15594D-01 + 0.17052D+02 0.58320D-01 + 0.83005D+01 0.13125D+00 + 0.41973D+01 0.27981D+00 + 0.21442D+01 0.42596D+00 + 0.10879D+01 0.50000D+00 1 2 2 1 1 - 0.54367D+00 1.0000000 + 0.54367D+00 1.0000000 1 2 2 1 1 - 0.26419D+00 1.0000000 + 0.26419D+00 1.0000000 1 2 2 1 1 - 0.12289D+00 1.0000000 + 0.12289D+00 1.0000000 1 2 2 1 1 - 0.53242D-01 1.0000000 + 0.53242D-01 1.0000000 1 3 3 1 1 - 13.178000D+00 1.0000000 + 13.178000D+00 1.0000000 1 3 3 1 1 - 4.118000D+00 1.0000000 + 4.118000D+00 1.0000000 1 3 3 1 1 - 1.525000D+00 1.0000000 + 1.525000D+00 1.0000000 1 3 3 1 1 - 0.636000D+00 1.0000000 + 0.636000D+00 1.0000000 1 3 3 1 1 - 0.265000D+00 1.0000000 + 0.265000D+00 1.0000000 1 4 4 1 1 - 7.118000D+00 1.0000000 + 7.118000D+00 1.0000000 1 4 4 1 1 - 1.779000D+00 1.0000000 + 1.779000D+00 1.0000000 1 4 4 1 1 - 0.445000D+00 1.0000000 + 0.445000D+00 1.0000000 1 5 5 1 1 - 3.844000D+00 1.0000000 + 3.844000D+00 1.0000000 1 5 5 1 1 - 0.854000D+00 1.0000000 + 0.854000D+00 1.0000000 1 6 6 1 1 1.947000D+00 1.0000000 # CHROMIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Cr pc-4 26 1 0 0 20 4 - 0.21431D+08 0.15439D-05 -0.29715D-06 0.90261D-07 0.47633D-07 - 0.32086D+07 0.12017D-04 -0.23115D-05 0.70304D-06 0.37089D-06 - 0.72981D+06 0.63207D-04 -0.12169D-04 0.36944D-05 0.19499D-05 - 0.20699D+06 0.26644D-03 -0.51252D-04 0.15598D-04 0.82279D-05 - 0.67612D+05 0.97125D-03 -0.18720D-03 0.56802D-04 0.29985D-04 - 0.24395D+05 0.31818D-02 -0.61329D-03 0.18682D-03 0.98533D-04 - 0.94966D+04 0.95418D-02 -0.18503D-02 0.56140D-03 0.29643D-03 - 0.39314D+04 0.26379D-01 -0.51514D-02 0.15729D-02 0.82958D-03 - 0.17140D+04 0.66931D-01 -0.13384D-01 0.40706D-02 0.21507D-02 - 0.77995D+03 0.15338D+00 -0.31889D-01 0.98208D-02 0.51826D-02 - 0.36780D+03 0.30215D+00 -0.69022D-01 0.21271D-01 0.11264D-01 - 0.17940D+03 0.47073D+00 -0.12486D+00 0.39741D-01 0.21032D-01 - 0.89477D+02 0.50000D+00 -0.18027D+00 0.58338D-01 0.31154D-01 - 0.45280D+02 0.27614D+00 -0.12263D+00 0.45016D-01 0.24003D-01 - 0.21907D+02 0.44871D-01 0.15393D+00 -0.69080D-01 -0.37312D-01 - 0.11619D+02 -0.29007D-02 0.50000D+00 -0.24277D+00 -0.13767D+00 - 0.60078D+01 0.14818D-02 0.45020D+00 -0.35326D+00 -0.20919D+00 - 0.30893D+01 -0.72471D-03 0.11664D+00 0.46845D-01 0.32002D-01 - 0.15110D+01 0.37012D-03 0.19035D-02 0.50000D+00 0.39029D+00 - 0.73717D+00 -0.19690D-03 0.70721D-03 0.42409D+00 0.50000D+00 + 0.21431D+08 0.15439D-05 -0.29715D-06 0.90261D-07 0.47633D-07 + 0.32086D+07 0.12017D-04 -0.23115D-05 0.70304D-06 0.37089D-06 + 0.72981D+06 0.63207D-04 -0.12169D-04 0.36944D-05 0.19499D-05 + 0.20699D+06 0.26644D-03 -0.51252D-04 0.15598D-04 0.82279D-05 + 0.67612D+05 0.97125D-03 -0.18720D-03 0.56802D-04 0.29985D-04 + 0.24395D+05 0.31818D-02 -0.61329D-03 0.18682D-03 0.98533D-04 + 0.94966D+04 0.95418D-02 -0.18503D-02 0.56140D-03 0.29643D-03 + 0.39314D+04 0.26379D-01 -0.51514D-02 0.15729D-02 0.82958D-03 + 0.17140D+04 0.66931D-01 -0.13384D-01 0.40706D-02 0.21507D-02 + 0.77995D+03 0.15338D+00 -0.31889D-01 0.98208D-02 0.51826D-02 + 0.36780D+03 0.30215D+00 -0.69022D-01 0.21271D-01 0.11264D-01 + 0.17940D+03 0.47073D+00 -0.12486D+00 0.39741D-01 0.21032D-01 + 0.89477D+02 0.50000D+00 -0.18027D+00 0.58338D-01 0.31154D-01 + 0.45280D+02 0.27614D+00 -0.12263D+00 0.45016D-01 0.24003D-01 + 0.21907D+02 0.44871D-01 0.15393D+00 -0.69080D-01 -0.37312D-01 + 0.11619D+02 -0.29007D-02 0.50000D+00 -0.24277D+00 -0.13767D+00 + 0.60078D+01 0.14818D-02 0.45020D+00 -0.35326D+00 -0.20919D+00 + 0.30893D+01 -0.72471D-03 0.11664D+00 0.46845D-01 0.32002D-01 + 0.15110D+01 0.37012D-03 0.19035D-02 0.50000D+00 0.39029D+00 + 0.73717D+00 -0.19690D-03 0.70721D-03 0.42409D+00 0.50000D+00 1 0 0 1 1 - 0.34938D+00 1.0000000 + 0.34938D+00 1.0000000 1 0 0 1 1 - 0.14711D+00 1.0000000 + 0.14711D+00 1.0000000 1 0 0 1 1 - 0.63934D-01 1.0000000 + 0.63934D-01 1.0000000 1 0 0 1 1 - 0.26992D-01 1.0000000 + 0.26992D-01 1.0000000 1 1 1 13 2 - 0.30054D+05 0.20347D-04 -0.59753D-05 - 0.71283D+04 0.18114D-03 -0.52708D-04 - 0.23224D+04 0.10533D-02 -0.30980D-03 - 0.89041D+03 0.47813D-02 -0.13974D-02 - 0.38149D+03 0.17305D-01 -0.51410D-02 - 0.17836D+03 0.53378D-01 -0.15863D-01 - 0.86775D+02 0.13820D+00 -0.42635D-01 - 0.44157D+02 0.28989D+00 -0.90737D-01 - 0.23271D+02 0.44939D+00 -0.15421D+00 - 0.12855D+02 0.50000D+00 -0.16013D+00 - 0.71889D+01 0.37159D+00 -0.11459D+00 - 0.40172D+01 0.14925D+00 0.17630D+00 - 0.20613D+01 0.18128D-01 0.50000D+00 + 0.30054D+05 0.20347D-04 -0.59753D-05 + 0.71283D+04 0.18114D-03 -0.52708D-04 + 0.23224D+04 0.10533D-02 -0.30980D-03 + 0.89041D+03 0.47813D-02 -0.13974D-02 + 0.38149D+03 0.17305D-01 -0.51410D-02 + 0.17836D+03 0.53378D-01 -0.15863D-01 + 0.86775D+02 0.13820D+00 -0.42635D-01 + 0.44157D+02 0.28989D+00 -0.90737D-01 + 0.23271D+02 0.44939D+00 -0.15421D+00 + 0.12855D+02 0.50000D+00 -0.16013D+00 + 0.71889D+01 0.37159D+00 -0.11459D+00 + 0.40172D+01 0.14925D+00 0.17630D+00 + 0.20613D+01 0.18128D-01 0.50000D+00 1 1 1 1 1 - 0.10448D+01 1.0000000 + 0.10448D+01 1.0000000 1 1 1 1 1 - 0.51973D+00 1.0000000 + 0.51973D+00 1.0000000 1 1 1 1 1 - 0.24624D+00 1.0000000 + 0.24624D+00 1.0000000 1 1 1 1 1 - 0.77000D-01 1.0000000 + 0.77000D-01 1.0000000 1 2 2 8 1 - 0.38858D+03 0.31049D-03 - 0.11805D+03 0.28043D-02 - 0.45132D+02 0.15882D-01 - 0.19138D+02 0.60297D-01 - 0.92190D+01 0.13997D+00 - 0.46370D+01 0.29342D+00 - 0.23584D+01 0.43679D+00 - 0.11907D+01 0.50000D+00 + 0.38858D+03 0.31049D-03 + 0.11805D+03 0.28043D-02 + 0.45132D+02 0.15882D-01 + 0.19138D+02 0.60297D-01 + 0.92190D+01 0.13997D+00 + 0.46370D+01 0.29342D+00 + 0.23584D+01 0.43679D+00 + 0.11907D+01 0.50000D+00 1 2 2 1 1 - 0.59180D+00 1.0000000 + 0.59180D+00 1.0000000 1 2 2 1 1 - 0.28576D+00 1.0000000 + 0.28576D+00 1.0000000 1 2 2 1 1 - 0.13223D+00 1.0000000 + 0.13223D+00 1.0000000 1 2 2 1 1 - 0.57108D-01 1.0000000 + 0.57108D-01 1.0000000 1 3 3 1 1 - 14.496000D+00 1.0000000 + 14.496000D+00 1.0000000 1 3 3 1 1 - 4.530000D+00 1.0000000 + 4.530000D+00 1.0000000 1 3 3 1 1 - 1.678000D+00 1.0000000 + 1.678000D+00 1.0000000 1 3 3 1 1 - 0.699000D+00 1.0000000 + 0.699000D+00 1.0000000 1 3 3 1 1 - 0.291000D+00 1.0000000 + 0.291000D+00 1.0000000 1 4 4 1 1 - 7.829000D+00 1.0000000 + 7.829000D+00 1.0000000 1 4 4 1 1 - 1.957000D+00 1.0000000 + 1.957000D+00 1.0000000 1 4 4 1 1 - 0.489000D+00 1.0000000 + 0.489000D+00 1.0000000 1 5 5 1 1 - 4.228000D+00 1.0000000 + 4.228000D+00 1.0000000 1 5 5 1 1 - 0.940000D+00 1.0000000 + 0.940000D+00 1.0000000 1 6 6 1 1 2.142000D+00 1.0000000 # MANGANESE (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Mn pc-4 26 1 0 0 20 4 - 0.29296D+08 0.11201D-05 -0.22673D-06 0.74304D-07 0.35358D-07 - 0.43247D+07 0.88841D-05 -0.17967D-05 0.58977D-06 0.28059D-06 - 0.97294D+06 0.47418D-04 -0.96028D-05 0.31449D-05 0.14966D-05 - 0.27290D+06 0.20292D-03 -0.41030D-04 0.13478D-04 0.64123D-05 - 0.88258D+05 0.74844D-03 -0.15174D-03 0.49661D-04 0.23635D-04 - 0.31616D+05 0.24693D-02 -0.50002D-03 0.16443D-03 0.78221D-04 - 0.12251D+05 0.74511D-02 -0.15188D-02 0.49691D-03 0.23653D-03 - 0.50466D+04 0.20842D-01 -0.42666D-02 0.14062D-02 0.66902D-03 - 0.21863D+04 0.53782D-01 -0.11259D-01 0.36904D-02 0.17574D-02 - 0.98801D+03 0.12627D+00 -0.27281D-01 0.90617D-02 0.43138D-02 - 0.46298D+03 0.25767D+00 -0.60596D-01 0.20090D-01 0.95842D-02 - 0.22402D+03 0.42834D+00 -0.11501D+00 0.39353D-01 0.18788D-01 - 0.11064D+03 0.50000D+00 -0.17746D+00 0.61514D-01 0.29546D-01 - 0.55489D+02 0.31916D+00 -0.15167D+00 0.58677D-01 0.28306D-01 - 0.27067D+02 0.66363D-01 0.90609D-01 -0.44386D-01 -0.21645D-01 - 0.14090D+02 -0.25298D-02 0.48397D+00 -0.24723D+00 -0.12510D+00 - 0.71596D+01 0.18845D-02 0.50000D+00 -0.39537D+00 -0.21072D+00 - 0.36218D+01 -0.10368D-02 0.14570D+00 -0.19953D-01 -0.79082D-02 - 0.18406D+01 0.57910D-03 0.25295D-02 0.49515D+00 0.33178D+00 - 0.90358D+00 -0.29484D-03 0.13469D-02 0.50000D+00 0.50000D+00 + 0.29296D+08 0.11201D-05 -0.22673D-06 0.74304D-07 0.35358D-07 + 0.43247D+07 0.88841D-05 -0.17967D-05 0.58977D-06 0.28059D-06 + 0.97294D+06 0.47418D-04 -0.96028D-05 0.31449D-05 0.14966D-05 + 0.27290D+06 0.20292D-03 -0.41030D-04 0.13478D-04 0.64123D-05 + 0.88258D+05 0.74844D-03 -0.15174D-03 0.49661D-04 0.23635D-04 + 0.31616D+05 0.24693D-02 -0.50002D-03 0.16443D-03 0.78221D-04 + 0.12251D+05 0.74511D-02 -0.15188D-02 0.49691D-03 0.23653D-03 + 0.50466D+04 0.20842D-01 -0.42666D-02 0.14062D-02 0.66902D-03 + 0.21863D+04 0.53782D-01 -0.11259D-01 0.36904D-02 0.17574D-02 + 0.98801D+03 0.12627D+00 -0.27281D-01 0.90617D-02 0.43138D-02 + 0.46298D+03 0.25767D+00 -0.60596D-01 0.20090D-01 0.95842D-02 + 0.22402D+03 0.42834D+00 -0.11501D+00 0.39353D-01 0.18788D-01 + 0.11064D+03 0.50000D+00 -0.17746D+00 0.61514D-01 0.29546D-01 + 0.55489D+02 0.31916D+00 -0.15167D+00 0.58677D-01 0.28306D-01 + 0.27067D+02 0.66363D-01 0.90609D-01 -0.44386D-01 -0.21645D-01 + 0.14090D+02 -0.25298D-02 0.48397D+00 -0.24723D+00 -0.12510D+00 + 0.71596D+01 0.18845D-02 0.50000D+00 -0.39537D+00 -0.21072D+00 + 0.36218D+01 -0.10368D-02 0.14570D+00 -0.19953D-01 -0.79082D-02 + 0.18406D+01 0.57910D-03 0.25295D-02 0.49515D+00 0.33178D+00 + 0.90358D+00 -0.29484D-03 0.13469D-02 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.43307D+00 1.0000000 + 0.43307D+00 1.0000000 1 0 0 1 1 - 0.16427D+00 1.0000000 + 0.16427D+00 1.0000000 1 0 0 1 1 - 0.70191D-01 1.0000000 + 0.70191D-01 1.0000000 1 0 0 1 1 - 0.29014D-01 1.0000000 + 0.29014D-01 1.0000000 1 1 1 13 2 - 0.34193D+05 0.18795D-04 -0.56084D-05 - 0.80795D+04 0.16880D-03 -0.50000D-04 - 0.26206D+04 0.98996D-03 -0.29586D-03 - 0.10019D+04 0.45145D-02 -0.13430D-02 - 0.42862D+03 0.16448D-01 -0.49644D-02 - 0.19960D+03 0.51432D-01 -0.15563D-01 - 0.96840D+02 0.13421D+00 -0.42051D-01 - 0.49215D+02 0.28383D+00 -0.90618D-01 - 0.25897D+02 0.44632D+00 -0.15523D+00 - 0.14246D+02 0.50000D+00 -0.16483D+00 - 0.79461D+01 0.36920D+00 -0.11227D+00 - 0.44368D+01 0.14522D+00 0.18178D+00 - 0.22847D+01 0.17353D-01 0.50000D+00 + 0.34193D+05 0.18795D-04 -0.56084D-05 + 0.80795D+04 0.16880D-03 -0.50000D-04 + 0.26206D+04 0.98996D-03 -0.29586D-03 + 0.10019D+04 0.45145D-02 -0.13430D-02 + 0.42862D+03 0.16448D-01 -0.49644D-02 + 0.19960D+03 0.51432D-01 -0.15563D-01 + 0.96840D+02 0.13421D+00 -0.42051D-01 + 0.49215D+02 0.28383D+00 -0.90618D-01 + 0.25897D+02 0.44632D+00 -0.15523D+00 + 0.14246D+02 0.50000D+00 -0.16483D+00 + 0.79461D+01 0.36920D+00 -0.11227D+00 + 0.44368D+01 0.14522D+00 0.18178D+00 + 0.22847D+01 0.17353D-01 0.50000D+00 1 1 1 1 1 - 0.11607D+01 1.0000000 + 0.11607D+01 1.0000000 1 1 1 1 1 - 0.57849D+00 1.0000000 + 0.57849D+00 1.0000000 1 1 1 1 1 - 0.27393D+00 1.0000000 + 0.27393D+00 1.0000000 1 1 1 1 1 - 0.86000D-01 1.0000000 + 0.86000D-01 1.0000000 1 2 2 8 1 - 0.54286D+03 0.19068D-03 - 0.16513D+03 0.17865D-02 - 0.63671D+02 0.10080D-01 - 0.28769D+02 0.34532D-01 - 0.14285D+02 0.99468D-01 - 0.69273D+01 0.23425D+00 - 0.34889D+01 0.39700D+00 - 0.17486D+01 0.50000D+00 + 0.54286D+03 0.19068D-03 + 0.16513D+03 0.17865D-02 + 0.63671D+02 0.10080D-01 + 0.28769D+02 0.34532D-01 + 0.14285D+02 0.99468D-01 + 0.69273D+01 0.23425D+00 + 0.34889D+01 0.39700D+00 + 0.17486D+01 0.50000D+00 1 2 2 1 1 - 0.85650D+00 1.0000000 + 0.85650D+00 1.0000000 1 2 2 1 1 - 0.40581D+00 1.0000000 + 0.40581D+00 1.0000000 1 2 2 1 1 - 0.18415D+00 1.0000000 + 0.18415D+00 1.0000000 1 2 2 1 1 - 0.77156D-01 1.0000000 + 0.77156D-01 1.0000000 1 3 3 1 1 - 15.945000D+00 1.0000000 + 15.945000D+00 1.0000000 1 3 3 1 1 - 4.983000D+00 1.0000000 + 4.983000D+00 1.0000000 1 3 3 1 1 - 1.846000D+00 1.0000000 + 1.846000D+00 1.0000000 1 3 3 1 1 - 0.769000D+00 1.0000000 + 0.769000D+00 1.0000000 1 3 3 1 1 - 0.320000D+00 1.0000000 + 0.320000D+00 1.0000000 1 4 4 1 1 - 8.612000D+00 1.0000000 + 8.612000D+00 1.0000000 1 4 4 1 1 - 2.153000D+00 1.0000000 + 2.153000D+00 1.0000000 1 4 4 1 1 - 0.538000D+00 1.0000000 + 0.538000D+00 1.0000000 1 5 5 1 1 - 4.651000D+00 1.0000000 + 4.651000D+00 1.0000000 1 5 5 1 1 - 1.033000D+00 1.0000000 + 1.033000D+00 1.0000000 1 6 6 1 1 2.356000D+00 1.0000000 # IRON (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Fe pc-4 26 1 0 0 20 4 - 0.27834D+08 0.13471D-05 -0.27451D-06 0.88454D-07 0.42628D-07 - 0.41489D+07 0.10547D-04 -0.21479D-05 0.69298D-06 0.33395D-06 - 0.93949D+06 0.55893D-04 -0.11394D-04 0.36695D-05 0.17684D-05 - 0.26465D+06 0.23809D-03 -0.48489D-04 0.15653D-04 0.75434D-05 - 0.85889D+05 0.87400D-03 -0.17836D-03 0.57413D-04 0.27669D-04 - 0.30867D+05 0.28722D-02 -0.58601D-03 0.18934D-03 0.91250D-04 - 0.11995D+05 0.86213D-02 -0.17695D-02 0.56956D-03 0.27450D-03 - 0.49623D+04 0.23894D-01 -0.49350D-02 0.15981D-02 0.77033D-03 - 0.21612D+04 0.60948D-01 -0.12877D-01 0.41545D-02 0.20031D-02 - 0.98243D+03 0.14086D+00 -0.30859D-01 0.10076D-01 0.48610D-02 - 0.46332D+03 0.28094D+00 -0.67284D-01 0.21989D-01 0.10620D-01 - 0.22626D+03 0.44915D+00 -0.12395D+00 0.41781D-01 0.20226D-01 - 0.11312D+03 0.50000D+00 -0.18428D+00 0.63181D-01 0.30720D-01 - 0.57515D+02 0.30205D+00 -0.14470D+00 0.55552D-01 0.27242D-01 - 0.28425D+02 0.59430D-01 0.11028D+00 -0.53085D-01 -0.26467D-01 - 0.15154D+02 -0.24416D-02 0.49026D+00 -0.24782D+00 -0.12691D+00 - 0.78706D+01 0.16986D-02 0.50000D+00 -0.39371D+00 -0.21298D+00 - 0.40942D+01 -0.86941D-03 0.15462D+00 -0.20673D-01 -0.78147D-02 - 0.20404D+01 0.44907D-03 0.58516D-02 0.49063D+00 0.33159D+00 - 0.10117D+01 -0.22995D-03 0.48679D-03 0.50000D+00 0.50000D+00 + 0.27834D+08 0.13471D-05 -0.27451D-06 0.88454D-07 0.42628D-07 + 0.41489D+07 0.10547D-04 -0.21479D-05 0.69298D-06 0.33395D-06 + 0.93949D+06 0.55893D-04 -0.11394D-04 0.36695D-05 0.17684D-05 + 0.26465D+06 0.23809D-03 -0.48489D-04 0.15653D-04 0.75434D-05 + 0.85889D+05 0.87400D-03 -0.17836D-03 0.57413D-04 0.27669D-04 + 0.30867D+05 0.28722D-02 -0.58601D-03 0.18934D-03 0.91250D-04 + 0.11995D+05 0.86213D-02 -0.17695D-02 0.56956D-03 0.27450D-03 + 0.49623D+04 0.23894D-01 -0.49350D-02 0.15981D-02 0.77033D-03 + 0.21612D+04 0.60948D-01 -0.12877D-01 0.41545D-02 0.20031D-02 + 0.98243D+03 0.14086D+00 -0.30859D-01 0.10076D-01 0.48610D-02 + 0.46332D+03 0.28094D+00 -0.67284D-01 0.21989D-01 0.10620D-01 + 0.22626D+03 0.44915D+00 -0.12395D+00 0.41781D-01 0.20226D-01 + 0.11312D+03 0.50000D+00 -0.18428D+00 0.63181D-01 0.30720D-01 + 0.57515D+02 0.30205D+00 -0.14470D+00 0.55552D-01 0.27242D-01 + 0.28425D+02 0.59430D-01 0.11028D+00 -0.53085D-01 -0.26467D-01 + 0.15154D+02 -0.24416D-02 0.49026D+00 -0.24782D+00 -0.12691D+00 + 0.78706D+01 0.16986D-02 0.50000D+00 -0.39371D+00 -0.21298D+00 + 0.40942D+01 -0.86941D-03 0.15462D+00 -0.20673D-01 -0.78147D-02 + 0.20404D+01 0.44907D-03 0.58516D-02 0.49063D+00 0.33159D+00 + 0.10117D+01 -0.22995D-03 0.48679D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.49177D+00 1.0000000 + 0.49177D+00 1.0000000 1 0 0 1 1 - 0.17927D+00 1.0000000 + 0.17927D+00 1.0000000 1 0 0 1 1 - 0.76051D-01 1.0000000 + 0.76051D-01 1.0000000 1 0 0 1 1 - 0.31366D-01 1.0000000 + 0.31366D-01 1.0000000 1 1 1 13 2 - 0.39749D+05 0.16351D-04 -0.50656D-05 - 0.94039D+04 0.14672D-03 -0.45069D-04 - 0.30505D+04 0.86127D-03 -0.26720D-03 - 0.11669D+04 0.39303D-02 -0.12123D-02 - 0.49990D+03 0.14383D-01 -0.45038D-02 - 0.23187D+03 0.45992D-01 -0.14423D-01 - 0.11215D+03 0.12188D+00 -0.39552D-01 - 0.56768D+02 0.26497D+00 -0.87653D-01 - 0.29733D+02 0.42968D+00 -0.15426D+00 - 0.16221D+02 0.50000D+00 -0.17339D+00 - 0.89390D+01 0.37727D+00 -0.11793D+00 - 0.49333D+01 0.14582D+00 0.18110D+00 - 0.25496D+01 0.16974D-01 0.50000D+00 + 0.39749D+05 0.16351D-04 -0.50656D-05 + 0.94039D+04 0.14672D-03 -0.45069D-04 + 0.30505D+04 0.86127D-03 -0.26720D-03 + 0.11669D+04 0.39303D-02 -0.12123D-02 + 0.49990D+03 0.14383D-01 -0.45038D-02 + 0.23187D+03 0.45992D-01 -0.14423D-01 + 0.11215D+03 0.12188D+00 -0.39552D-01 + 0.56768D+02 0.26497D+00 -0.87653D-01 + 0.29733D+02 0.42968D+00 -0.15426D+00 + 0.16221D+02 0.50000D+00 -0.17339D+00 + 0.89390D+01 0.37727D+00 -0.11793D+00 + 0.49333D+01 0.14582D+00 0.18110D+00 + 0.25496D+01 0.16974D-01 0.50000D+00 1 1 1 1 1 - 0.12989D+01 1.0000000 + 0.12989D+01 1.0000000 1 1 1 1 1 - 0.64650D+00 1.0000000 + 0.64650D+00 1.0000000 1 1 1 1 1 - 0.30581D+00 1.0000000 + 0.30581D+00 1.0000000 1 1 1 1 1 - 0.96000D-01 1.0000000 + 0.96000D-01 1.0000000 1 2 2 8 1 - 0.48336D+03 0.30921D-03 - 0.14704D+03 0.28232D-02 - 0.56377D+02 0.16050D-01 - 0.24153D+02 0.60879D-01 - 0.11660D+02 0.14600D+00 - 0.58563D+01 0.30331D+00 - 0.29760D+01 0.44472D+00 - 0.14967D+01 0.50000D+00 + 0.48336D+03 0.30921D-03 + 0.14704D+03 0.28232D-02 + 0.56377D+02 0.16050D-01 + 0.24153D+02 0.60879D-01 + 0.11660D+02 0.14600D+00 + 0.58563D+01 0.30331D+00 + 0.29760D+01 0.44472D+00 + 0.14967D+01 0.50000D+00 1 2 2 1 1 - 0.73705D+00 1.0000000 + 0.73705D+00 1.0000000 1 2 2 1 1 - 0.35034D+00 1.0000000 + 0.35034D+00 1.0000000 1 2 2 1 1 - 0.15832D+00 1.0000000 + 0.15832D+00 1.0000000 1 2 2 1 1 - 0.65876D-01 1.0000000 + 0.65876D-01 1.0000000 1 3 3 1 1 - 17.540000D+00 1.0000000 + 17.540000D+00 1.0000000 1 3 3 1 1 - 5.481000D+00 1.0000000 + 5.481000D+00 1.0000000 1 3 3 1 1 - 2.030000D+00 1.0000000 + 2.030000D+00 1.0000000 1 3 3 1 1 - 0.846000D+00 1.0000000 + 0.846000D+00 1.0000000 1 3 3 1 1 - 0.352000D+00 1.0000000 + 0.352000D+00 1.0000000 1 4 4 1 1 - 9.474000D+00 1.0000000 + 9.474000D+00 1.0000000 1 4 4 1 1 - 2.368000D+00 1.0000000 + 2.368000D+00 1.0000000 1 4 4 1 1 - 0.592000D+00 1.0000000 + 0.592000D+00 1.0000000 1 5 5 1 1 - 5.116000D+00 1.0000000 + 5.116000D+00 1.0000000 1 5 5 1 1 - 1.137000D+00 1.0000000 + 1.137000D+00 1.0000000 1 6 6 1 1 2.592000D+00 1.0000000 # COBALT (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Co pc-4 26 1 0 0 20 4 - 0.28347D+08 0.14461D-05 -0.29222D-06 0.94601D-07 0.46271D-07 - 0.42598D+07 0.11173D-04 -0.22567D-05 0.73134D-06 0.35776D-06 - 0.97279D+06 0.58604D-04 -0.11847D-04 0.38334D-05 0.18749D-05 - 0.27629D+06 0.24644D-03 -0.49774D-04 0.16139D-04 0.78956D-05 - 0.90472D+05 0.89542D-03 -0.18120D-03 0.58610D-04 0.28664D-04 - 0.32746D+05 0.29147D-02 -0.58980D-03 0.19140D-03 0.93646D-04 - 0.12822D+05 0.86658D-02 -0.17639D-02 0.57053D-03 0.27902D-03 - 0.53364D+04 0.23880D-01 -0.48919D-02 0.15910D-02 0.77862D-03 - 0.23340D+04 0.60721D-01 -0.12721D-01 0.41253D-02 0.20182D-02 - 0.10639D+04 0.14011D+00 -0.30444D-01 0.99825D-02 0.48902D-02 - 0.50280D+03 0.27937D+00 -0.66312D-01 0.21790D-01 0.10677D-01 - 0.24597D+03 0.44731D+00 -0.12234D+00 0.41405D-01 0.20360D-01 - 0.12324D+03 0.50000D+00 -0.18209D+00 0.62843D-01 0.30981D-01 - 0.62860D+02 0.30558D+00 -0.14545D+00 0.55910D-01 0.27903D-01 - 0.31330D+02 0.62203D-01 0.10082D+00 -0.48811D-01 -0.24878D-01 - 0.16780D+02 -0.20089D-02 0.47665D+00 -0.24202D+00 -0.12537D+00 - 0.87527D+01 0.16003D-02 0.50000D+00 -0.39146D+00 -0.21508D+00 - 0.45746D+01 -0.80588D-03 0.16125D+00 -0.32728D-01 -0.14080D-01 - 0.22765D+01 0.40787D-03 0.70845D-02 0.47585D+00 0.32220D+00 - 0.11308D+01 -0.20591D-03 0.33222D-03 0.50000D+00 0.50000D+00 + 0.28347D+08 0.14461D-05 -0.29222D-06 0.94601D-07 0.46271D-07 + 0.42598D+07 0.11173D-04 -0.22567D-05 0.73134D-06 0.35776D-06 + 0.97279D+06 0.58604D-04 -0.11847D-04 0.38334D-05 0.18749D-05 + 0.27629D+06 0.24644D-03 -0.49774D-04 0.16139D-04 0.78956D-05 + 0.90472D+05 0.89542D-03 -0.18120D-03 0.58610D-04 0.28664D-04 + 0.32746D+05 0.29147D-02 -0.58980D-03 0.19140D-03 0.93646D-04 + 0.12822D+05 0.86658D-02 -0.17639D-02 0.57053D-03 0.27902D-03 + 0.53364D+04 0.23880D-01 -0.48919D-02 0.15910D-02 0.77862D-03 + 0.23340D+04 0.60721D-01 -0.12721D-01 0.41253D-02 0.20182D-02 + 0.10639D+04 0.14011D+00 -0.30444D-01 0.99825D-02 0.48902D-02 + 0.50280D+03 0.27937D+00 -0.66312D-01 0.21790D-01 0.10677D-01 + 0.24597D+03 0.44731D+00 -0.12234D+00 0.41405D-01 0.20360D-01 + 0.12324D+03 0.50000D+00 -0.18209D+00 0.62843D-01 0.30981D-01 + 0.62860D+02 0.30558D+00 -0.14545D+00 0.55910D-01 0.27903D-01 + 0.31330D+02 0.62203D-01 0.10082D+00 -0.48811D-01 -0.24878D-01 + 0.16780D+02 -0.20089D-02 0.47665D+00 -0.24202D+00 -0.12537D+00 + 0.87527D+01 0.16003D-02 0.50000D+00 -0.39146D+00 -0.21508D+00 + 0.45746D+01 -0.80588D-03 0.16125D+00 -0.32728D-01 -0.14080D-01 + 0.22765D+01 0.40787D-03 0.70845D-02 0.47585D+00 0.32220D+00 + 0.11308D+01 -0.20591D-03 0.33222D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.55017D+00 1.0000000 + 0.55017D+00 1.0000000 1 0 0 1 1 - 0.19325D+00 1.0000000 + 0.19325D+00 1.0000000 1 0 0 1 1 - 0.81240D-01 1.0000000 + 0.81240D-01 1.0000000 1 0 0 1 1 - 0.33338D-01 1.0000000 + 0.33338D-01 1.0000000 1 1 1 13 2 - 0.44520D+05 0.15245D-04 -0.48232D-05 - 0.10535D+05 0.13646D-03 -0.42824D-04 - 0.34301D+04 0.79370D-03 -0.25147D-03 - 0.13190D+04 0.35928D-02 -0.11321D-02 - 0.56707D+03 0.13173D-01 -0.42113D-02 - 0.26247D+03 0.42755D-01 -0.13695D-01 - 0.12667D+03 0.11462D+00 -0.37937D-01 - 0.63960D+02 0.25334D+00 -0.85625D-01 - 0.33414D+02 0.41967D+00 -0.15332D+00 - 0.18126D+02 0.50000D+00 -0.17880D+00 - 0.99170D+01 0.38142D+00 -0.12055D+00 - 0.54335D+01 0.14552D+00 0.18232D+00 - 0.28116D+01 0.16428D-01 0.50000D+00 + 0.44520D+05 0.15245D-04 -0.48232D-05 + 0.10535D+05 0.13646D-03 -0.42824D-04 + 0.34301D+04 0.79370D-03 -0.25147D-03 + 0.13190D+04 0.35928D-02 -0.11321D-02 + 0.56707D+03 0.13173D-01 -0.42113D-02 + 0.26247D+03 0.42755D-01 -0.13695D-01 + 0.12667D+03 0.11462D+00 -0.37937D-01 + 0.63960D+02 0.25334D+00 -0.85625D-01 + 0.33414D+02 0.41967D+00 -0.15332D+00 + 0.18126D+02 0.50000D+00 -0.17880D+00 + 0.99170D+01 0.38142D+00 -0.12055D+00 + 0.54335D+01 0.14552D+00 0.18232D+00 + 0.28116D+01 0.16428D-01 0.50000D+00 1 1 1 1 1 - 0.14337D+01 1.0000000 + 0.14337D+01 1.0000000 1 1 1 1 1 - 0.71280D+00 1.0000000 + 0.71280D+00 1.0000000 1 1 1 1 1 - 0.33660D+00 1.0000000 + 0.33660D+00 1.0000000 1 1 1 1 1 - 0.10500D+00 1.0000000 + 0.10500D+00 1.0000000 1 2 2 8 1 - 0.54863D+03 0.29407D-03 - 0.16662D+03 0.27106D-02 - 0.63969D+02 0.15474D-01 - 0.27673D+02 0.57845D-01 - 0.13523D+02 0.14071D+00 - 0.68056D+01 0.29672D+00 - 0.34715D+01 0.44056D+00 - 0.17526D+01 0.50000D+00 + 0.54863D+03 0.29407D-03 + 0.16662D+03 0.27106D-02 + 0.63969D+02 0.15474D-01 + 0.27673D+02 0.57845D-01 + 0.13523D+02 0.14071D+00 + 0.68056D+01 0.29672D+00 + 0.34715D+01 0.44056D+00 + 0.17526D+01 0.50000D+00 1 2 2 1 1 - 0.86504D+00 1.0000000 + 0.86504D+00 1.0000000 1 2 2 1 1 - 0.41198D+00 1.0000000 + 0.41198D+00 1.0000000 1 2 2 1 1 - 0.18676D+00 1.0000000 + 0.18676D+00 1.0000000 1 2 2 1 1 - 0.78207D-01 1.0000000 + 0.78207D-01 1.0000000 1 3 3 1 1 - 19.294000D+00 1.0000000 + 19.294000D+00 1.0000000 1 3 3 1 1 - 6.029000D+00 1.0000000 + 6.029000D+00 1.0000000 1 3 3 1 1 - 2.233000D+00 1.0000000 + 2.233000D+00 1.0000000 1 3 3 1 1 - 0.930000D+00 1.0000000 + 0.930000D+00 1.0000000 1 3 3 1 1 - 0.388000D+00 1.0000000 + 0.388000D+00 1.0000000 1 4 4 1 1 - 10.421000D+00 1.0000000 + 10.421000D+00 1.0000000 1 4 4 1 1 - 2.605000D+00 1.0000000 + 2.605000D+00 1.0000000 1 4 4 1 1 - 0.651000D+00 1.0000000 + 0.651000D+00 1.0000000 1 5 5 1 1 - 5.627000D+00 1.0000000 + 5.627000D+00 1.0000000 1 5 5 1 1 - 1.251000D+00 1.0000000 + 1.251000D+00 1.0000000 1 6 6 1 1 2.851000D+00 1.0000000 # NICKEL (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Ni pc-4 26 1 0 0 20 4 - 0.34553D+08 0.12221D-05 -0.23917D-06 0.78357D-07 0.39839D-07 - 0.51695D+07 0.95153D-05 -0.18609D-05 0.61040D-06 0.31043D-06 - 0.11755D+07 0.50119D-04 -0.98119D-05 0.32129D-05 0.16333D-05 - 0.33242D+06 0.21259D-03 -0.41575D-04 0.13644D-04 0.69402D-05 - 0.10820D+06 0.77744D-03 -0.15236D-03 0.49868D-04 0.25348D-04 - 0.39016D+05 0.25435D-02 -0.49822D-03 0.16365D-03 0.83254D-04 - 0.15203D+05 0.76254D-02 -0.15025D-02 0.49171D-03 0.24992D-03 - 0.62961D+04 0.21178D-01 -0.41951D-02 0.13809D-02 0.70274D-03 - 0.27417D+04 0.54309D-01 -0.10990D-01 0.36050D-02 0.18326D-02 - 0.12459D+04 0.12657D+00 -0.26473D-01 0.87820D-02 0.44739D-02 - 0.58794D+03 0.25648D+00 -0.58265D-01 0.19347D-01 0.98475D-02 - 0.28703D+03 0.42447D+00 -0.11011D+00 0.37634D-01 0.19246D-01 - 0.14344D+03 0.50000D+00 -0.16965D+00 0.59001D-01 0.30186D-01 - 0.73026D+02 0.33252D+00 -0.15271D+00 0.58706D-01 0.30493D-01 - 0.36841D+02 0.78979D-01 0.57890D-01 -0.29415D-01 -0.15789D-01 - 0.19411D+02 -0.28848D-03 0.43562D+00 -0.22016D+00 -0.11780D+00 - 0.10033D+02 0.14433D-02 0.50000D+00 -0.38141D+00 -0.21733D+00 - 0.52208D+01 -0.76733D-03 0.17531D+00 -0.72314D-01 -0.37809D-01 - 0.26330D+01 0.39882D-03 0.92885D-02 0.42755D+00 0.29282D+00 - 0.13083D+01 -0.19520D-03 0.38137D-03 0.50000D+00 0.50000D+00 + 0.34553D+08 0.12221D-05 -0.23917D-06 0.78357D-07 0.39839D-07 + 0.51695D+07 0.95153D-05 -0.18609D-05 0.61040D-06 0.31043D-06 + 0.11755D+07 0.50119D-04 -0.98119D-05 0.32129D-05 0.16333D-05 + 0.33242D+06 0.21259D-03 -0.41575D-04 0.13644D-04 0.69402D-05 + 0.10820D+06 0.77744D-03 -0.15236D-03 0.49868D-04 0.25348D-04 + 0.39016D+05 0.25435D-02 -0.49822D-03 0.16365D-03 0.83254D-04 + 0.15203D+05 0.76254D-02 -0.15025D-02 0.49171D-03 0.24992D-03 + 0.62961D+04 0.21178D-01 -0.41951D-02 0.13809D-02 0.70274D-03 + 0.27417D+04 0.54309D-01 -0.10990D-01 0.36050D-02 0.18326D-02 + 0.12459D+04 0.12657D+00 -0.26473D-01 0.87820D-02 0.44739D-02 + 0.58794D+03 0.25648D+00 -0.58265D-01 0.19347D-01 0.98475D-02 + 0.28703D+03 0.42447D+00 -0.11011D+00 0.37634D-01 0.19246D-01 + 0.14344D+03 0.50000D+00 -0.16965D+00 0.59001D-01 0.30186D-01 + 0.73026D+02 0.33252D+00 -0.15271D+00 0.58706D-01 0.30493D-01 + 0.36841D+02 0.78979D-01 0.57890D-01 -0.29415D-01 -0.15789D-01 + 0.19411D+02 -0.28848D-03 0.43562D+00 -0.22016D+00 -0.11780D+00 + 0.10033D+02 0.14433D-02 0.50000D+00 -0.38141D+00 -0.21733D+00 + 0.52208D+01 -0.76733D-03 0.17531D+00 -0.72314D-01 -0.37809D-01 + 0.26330D+01 0.39882D-03 0.92885D-02 0.42755D+00 0.29282D+00 + 0.13083D+01 -0.19520D-03 0.38137D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.63314D+00 1.0000000 + 0.63314D+00 1.0000000 1 0 0 1 1 - 0.20854D+00 1.0000000 + 0.20854D+00 1.0000000 1 0 0 1 1 - 0.87199D-01 1.0000000 + 0.87199D-01 1.0000000 1 0 0 1 1 - 0.35563D-01 1.0000000 + 0.35563D-01 1.0000000 1 1 1 13 2 - 0.50205D+05 0.13977D-04 -0.44897D-05 - 0.11910D+05 0.12456D-03 -0.39717D-04 - 0.38814D+04 0.72487D-03 -0.23317D-03 - 0.14924D+04 0.32887D-02 -0.10528D-02 - 0.64042D+03 0.12197D-01 -0.39577D-02 - 0.29478D+03 0.40185D-01 -0.13076D-01 - 0.14187D+03 0.10882D+00 -0.36527D-01 - 0.71408D+02 0.24452D+00 -0.83983D-01 - 0.37156D+02 0.41326D+00 -0.15287D+00 - 0.20039D+02 0.50000D+00 -0.18293D+00 - 0.10909D+02 0.38290D+00 -0.12184D+00 - 0.59548D+01 0.14474D+00 0.18366D+00 - 0.30813D+01 0.16082D-01 0.50000D+00 + 0.50205D+05 0.13977D-04 -0.44897D-05 + 0.11910D+05 0.12456D-03 -0.39717D-04 + 0.38814D+04 0.72487D-03 -0.23317D-03 + 0.14924D+04 0.32887D-02 -0.10528D-02 + 0.64042D+03 0.12197D-01 -0.39577D-02 + 0.29478D+03 0.40185D-01 -0.13076D-01 + 0.14187D+03 0.10882D+00 -0.36527D-01 + 0.71408D+02 0.24452D+00 -0.83983D-01 + 0.37156D+02 0.41326D+00 -0.15287D+00 + 0.20039D+02 0.50000D+00 -0.18293D+00 + 0.10909D+02 0.38290D+00 -0.12184D+00 + 0.59548D+01 0.14474D+00 0.18366D+00 + 0.30813D+01 0.16082D-01 0.50000D+00 1 1 1 1 1 - 0.15713D+01 1.0000000 + 0.15713D+01 1.0000000 1 1 1 1 1 - 0.78141D+00 1.0000000 + 0.78141D+00 1.0000000 1 1 1 1 1 - 0.36927D+00 1.0000000 + 0.36927D+00 1.0000000 1 1 1 1 1 - 0.11500D+00 1.0000000 + 0.11500D+00 1.0000000 1 2 2 8 1 - 0.60824D+03 0.28728D-03 - 0.18494D+03 0.26651D-02 - 0.71025D+02 0.15269D-01 - 0.30843D+02 0.57191D-01 - 0.15068D+02 0.14173D+00 - 0.75680D+01 0.29888D+00 - 0.38562D+01 0.44256D+00 - 0.19435D+01 0.50000D+00 + 0.60824D+03 0.28728D-03 + 0.18494D+03 0.26651D-02 + 0.71025D+02 0.15269D-01 + 0.30843D+02 0.57191D-01 + 0.15068D+02 0.14173D+00 + 0.75680D+01 0.29888D+00 + 0.38562D+01 0.44256D+00 + 0.19435D+01 0.50000D+00 1 2 2 1 1 - 0.95672D+00 1.0000000 + 0.95672D+00 1.0000000 1 2 2 1 1 - 0.45483D+00 1.0000000 + 0.45483D+00 1.0000000 1 2 2 1 1 - 0.20623D+00 1.0000000 + 0.20623D+00 1.0000000 1 2 2 1 1 - 0.86270D-01 1.0000000 + 0.86270D-01 1.0000000 1 3 3 1 1 - 21.223000D+00 1.0000000 + 21.223000D+00 1.0000000 1 3 3 1 1 - 6.632000D+00 1.0000000 + 6.632000D+00 1.0000000 1 3 3 1 1 - 2.456000D+00 1.0000000 + 2.456000D+00 1.0000000 1 3 3 1 1 - 1.023000D+00 1.0000000 + 1.023000D+00 1.0000000 1 3 3 1 1 - 0.426000D+00 1.0000000 + 0.426000D+00 1.0000000 1 4 4 1 1 - 11.463000D+00 1.0000000 + 11.463000D+00 1.0000000 1 4 4 1 1 - 2.866000D+00 1.0000000 + 2.866000D+00 1.0000000 1 4 4 1 1 - 0.716000D+00 1.0000000 + 0.716000D+00 1.0000000 1 5 5 1 1 - 6.190000D+00 1.0000000 + 6.190000D+00 1.0000000 1 5 5 1 1 - 1.376000D+00 1.0000000 + 1.376000D+00 1.0000000 1 6 6 1 1 3.136000D+00 1.0000000 # COPPER (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Cu pc-4 26 1 0 0 20 4 - 0.38689D+08 0.11555D-05 -0.22311D-06 0.73527D-07 0.37957D-07 - 0.57781D+07 0.90164D-05 -0.17398D-05 0.57402D-06 0.29644D-06 - 0.13122D+07 0.47570D-04 -0.91889D-05 0.30267D-05 0.15622D-05 - 0.37108D+06 0.20137D-03 -0.38854D-04 0.12826D-04 0.66250D-05 - 0.12096D+06 0.73540D-03 -0.14220D-03 0.46819D-04 0.24160D-04 - 0.43601D+05 0.24124D-02 -0.46620D-03 0.15402D-03 0.79574D-04 - 0.16968D+05 0.72439D-02 -0.14080D-02 0.46355D-03 0.23917D-03 - 0.70254D+04 0.20108D-01 -0.39279D-02 0.13004D-02 0.67211D-03 - 0.30620D+04 0.51552D-01 -0.10282D-01 0.33925D-02 0.17505D-02 - 0.13932D+04 0.12041D+00 -0.24785D-01 0.82671D-02 0.42779D-02 - 0.65815D+03 0.24574D+00 -0.54775D-01 0.18290D-01 0.94479D-02 - 0.32125D+03 0.41348D+00 -0.10481D+00 0.35984D-01 0.18694D-01 - 0.16039D+03 0.50000D+00 -0.16427D+00 0.57411D-01 0.29791D-01 - 0.81622D+02 0.34668D+00 -0.15590D+00 0.59889D-01 0.31622D-01 - 0.41410D+02 0.88998D-01 0.38967D-01 -0.20835D-01 -0.11569D-01 - 0.21686D+02 0.90175D-03 0.41423D+00 -0.20927D+00 -0.11325D+00 - 0.11194D+02 0.13414D-02 0.50000D+00 -0.37684D+00 -0.21784D+00 - 0.58276D+01 -0.72778D-03 0.18452D+00 -0.90454D-01 -0.48691D-01 - 0.29408D+01 0.37819D-03 0.11076D-01 0.40657D+00 0.27826D+00 - 0.14577D+01 -0.18233D-03 0.27125D-03 0.50000D+00 0.50000D+00 + 0.38689D+08 0.11555D-05 -0.22311D-06 0.73527D-07 0.37957D-07 + 0.57781D+07 0.90164D-05 -0.17398D-05 0.57402D-06 0.29644D-06 + 0.13122D+07 0.47570D-04 -0.91889D-05 0.30267D-05 0.15622D-05 + 0.37108D+06 0.20137D-03 -0.38854D-04 0.12826D-04 0.66250D-05 + 0.12096D+06 0.73540D-03 -0.14220D-03 0.46819D-04 0.24160D-04 + 0.43601D+05 0.24124D-02 -0.46620D-03 0.15402D-03 0.79574D-04 + 0.16968D+05 0.72439D-02 -0.14080D-02 0.46355D-03 0.23917D-03 + 0.70254D+04 0.20108D-01 -0.39279D-02 0.13004D-02 0.67211D-03 + 0.30620D+04 0.51552D-01 -0.10282D-01 0.33925D-02 0.17505D-02 + 0.13932D+04 0.12041D+00 -0.24785D-01 0.82671D-02 0.42779D-02 + 0.65815D+03 0.24574D+00 -0.54775D-01 0.18290D-01 0.94479D-02 + 0.32125D+03 0.41348D+00 -0.10481D+00 0.35984D-01 0.18694D-01 + 0.16039D+03 0.50000D+00 -0.16427D+00 0.57411D-01 0.29791D-01 + 0.81622D+02 0.34668D+00 -0.15590D+00 0.59889D-01 0.31622D-01 + 0.41410D+02 0.88998D-01 0.38967D-01 -0.20835D-01 -0.11569D-01 + 0.21686D+02 0.90175D-03 0.41423D+00 -0.20927D+00 -0.11325D+00 + 0.11194D+02 0.13414D-02 0.50000D+00 -0.37684D+00 -0.21784D+00 + 0.58276D+01 -0.72778D-03 0.18452D+00 -0.90454D-01 -0.48691D-01 + 0.29408D+01 0.37819D-03 0.11076D-01 0.40657D+00 0.27826D+00 + 0.14577D+01 -0.18233D-03 0.27125D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.70128D+00 1.0000000 + 0.70128D+00 1.0000000 1 0 0 1 1 - 0.22228D+00 1.0000000 + 0.22228D+00 1.0000000 1 0 0 1 1 - 0.92219D-01 1.0000000 + 0.92219D-01 1.0000000 1 0 0 1 1 - 0.37389D-01 1.0000000 + 0.37389D-01 1.0000000 1 1 1 13 2 - 0.55020D+05 0.13553D-04 -0.44242D-05 - 0.13075D+05 0.12033D-03 -0.39004D-04 - 0.42697D+04 0.69782D-03 -0.22811D-03 - 0.16451D+04 0.31558D-02 -0.10269D-02 - 0.70737D+03 0.11699D-01 -0.38573D-02 - 0.32573D+03 0.38680D-01 -0.12793D-01 - 0.15700D+03 0.10503D+00 -0.35804D-01 - 0.79152D+02 0.23747D+00 -0.82897D-01 - 0.41275D+02 0.40585D+00 -0.15224D+00 - 0.22281D+02 0.50000D+00 -0.18693D+00 - 0.12123D+02 0.39163D+00 -0.12817D+00 - 0.66010D+01 0.15104D+00 0.17711D+00 - 0.34222D+01 0.17163D-01 0.50000D+00 + 0.55020D+05 0.13553D-04 -0.44242D-05 + 0.13075D+05 0.12033D-03 -0.39004D-04 + 0.42697D+04 0.69782D-03 -0.22811D-03 + 0.16451D+04 0.31558D-02 -0.10269D-02 + 0.70737D+03 0.11699D-01 -0.38573D-02 + 0.32573D+03 0.38680D-01 -0.12793D-01 + 0.15700D+03 0.10503D+00 -0.35804D-01 + 0.79152D+02 0.23747D+00 -0.82897D-01 + 0.41275D+02 0.40585D+00 -0.15224D+00 + 0.22281D+02 0.50000D+00 -0.18693D+00 + 0.12123D+02 0.39163D+00 -0.12817D+00 + 0.66010D+01 0.15104D+00 0.17711D+00 + 0.34222D+01 0.17163D-01 0.50000D+00 1 1 1 1 1 - 0.17444D+01 1.0000000 + 0.17444D+01 1.0000000 1 1 1 1 1 - 0.86536D+00 1.0000000 + 0.86536D+00 1.0000000 1 1 1 1 1 - 0.40726D+00 1.0000000 + 0.40726D+00 1.0000000 1 1 1 1 1 - 0.12700D+00 1.0000000 + 0.12700D+00 1.0000000 1 2 2 8 1 - 0.67617D+03 0.27654D-03 - 0.20559D+03 0.25770D-02 - 0.79069D+02 0.14812D-01 - 0.34502D+02 0.55414D-01 - 0.16896D+02 0.13985D+00 - 0.84740D+01 0.29690D+00 - 0.43134D+01 0.44194D+00 - 0.21694D+01 0.50000D+00 + 0.67617D+03 0.27654D-03 + 0.20559D+03 0.25770D-02 + 0.79069D+02 0.14812D-01 + 0.34502D+02 0.55414D-01 + 0.16896D+02 0.13985D+00 + 0.84740D+01 0.29690D+00 + 0.43134D+01 0.44194D+00 + 0.21694D+01 0.50000D+00 1 2 2 1 1 - 0.10641D+01 1.0000000 + 0.10641D+01 1.0000000 1 2 2 1 1 - 0.50322D+00 1.0000000 + 0.50322D+00 1.0000000 1 2 2 1 1 - 0.22658D+00 1.0000000 + 0.22658D+00 1.0000000 1 2 2 1 1 - 0.93766D-01 1.0000000 + 0.93766D-01 1.0000000 1 3 3 1 1 - 23.346000D+00 1.0000000 + 23.346000D+00 1.0000000 1 3 3 1 1 - 7.295000D+00 1.0000000 + 7.295000D+00 1.0000000 1 3 3 1 1 - 2.702000D+00 1.0000000 + 2.702000D+00 1.0000000 1 3 3 1 1 - 1.126000D+00 1.0000000 + 1.126000D+00 1.0000000 1 3 3 1 1 - 0.469000D+00 1.0000000 + 0.469000D+00 1.0000000 1 4 4 1 1 - 12.609000D+00 1.0000000 + 12.609000D+00 1.0000000 1 4 4 1 1 - 3.152000D+00 1.0000000 + 3.152000D+00 1.0000000 1 4 4 1 1 - 0.788000D+00 1.0000000 + 0.788000D+00 1.0000000 1 5 5 1 1 - 6.809000D+00 1.0000000 + 6.809000D+00 1.0000000 1 5 5 1 1 - 1.513000D+00 1.0000000 + 1.513000D+00 1.0000000 1 6 6 1 1 3.450000D+00 1.0000000 # ZINC (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i] Zn pc-4 26 1 0 0 20 4 - 0.42044D+08 0.11331D-05 -0.21652D-06 0.72023D-07 0.37421D-07 - 0.62918D+07 0.88177D-05 -0.16839D-05 0.56073D-06 0.29147D-06 - 0.14313D+07 0.46412D-04 -0.88722D-05 0.29499D-05 0.15324D-05 - 0.40529D+06 0.19628D-03 -0.37481D-04 0.12487D-04 0.64923D-05 - 0.13220D+06 0.71607D-03 -0.13702D-03 0.45539D-04 0.23651D-04 - 0.47723D+05 0.23418D-02 -0.44788D-03 0.14933D-03 0.77661D-04 - 0.18614D+05 0.70106D-02 -0.13483D-02 0.44809D-03 0.23267D-03 - 0.77227D+04 0.19431D-01 -0.37555D-02 0.12547D-02 0.65281D-03 - 0.33705D+04 0.49825D-01 -0.98262D-02 0.32728D-02 0.16995D-02 - 0.15350D+04 0.11658D+00 -0.23712D-01 0.79802D-02 0.41569D-02 - 0.72564D+03 0.23911D+00 -0.52542D-01 0.17709D-01 0.92046D-02 - 0.35424D+03 0.40640D+00 -0.10132D+00 0.35076D-01 0.18343D-01 - 0.17693D+03 0.50000D+00 -0.16041D+00 0.56569D-01 0.29529D-01 - 0.90102D+02 0.35750D+00 -0.15806D+00 0.60993D-01 0.32419D-01 - 0.45913D+02 0.97276D-01 0.26387D-01 -0.15179D-01 -0.86485D-02 - 0.23891D+02 0.20133D-02 0.40060D+00 -0.20375D+00 -0.11075D+00 - 0.12314D+02 0.12153D-02 0.50000D+00 -0.37647D+00 -0.21875D+00 - 0.64077D+01 -0.66950D-03 0.18991D+00 -0.99104D-01 -0.53916D-01 - 0.32156D+01 0.34712D-03 0.12079D-01 0.40035D+00 0.27361D+00 - 0.15869D+01 -0.16719D-03 0.14819D-03 0.50000D+00 0.50000D+00 + 0.42044D+08 0.11331D-05 -0.21652D-06 0.72023D-07 0.37421D-07 + 0.62918D+07 0.88177D-05 -0.16839D-05 0.56073D-06 0.29147D-06 + 0.14313D+07 0.46412D-04 -0.88722D-05 0.29499D-05 0.15324D-05 + 0.40529D+06 0.19628D-03 -0.37481D-04 0.12487D-04 0.64923D-05 + 0.13220D+06 0.71607D-03 -0.13702D-03 0.45539D-04 0.23651D-04 + 0.47723D+05 0.23418D-02 -0.44788D-03 0.14933D-03 0.77661D-04 + 0.18614D+05 0.70106D-02 -0.13483D-02 0.44809D-03 0.23267D-03 + 0.77227D+04 0.19431D-01 -0.37555D-02 0.12547D-02 0.65281D-03 + 0.33705D+04 0.49825D-01 -0.98262D-02 0.32728D-02 0.16995D-02 + 0.15350D+04 0.11658D+00 -0.23712D-01 0.79802D-02 0.41569D-02 + 0.72564D+03 0.23911D+00 -0.52542D-01 0.17709D-01 0.92046D-02 + 0.35424D+03 0.40640D+00 -0.10132D+00 0.35076D-01 0.18343D-01 + 0.17693D+03 0.50000D+00 -0.16041D+00 0.56569D-01 0.29529D-01 + 0.90102D+02 0.35750D+00 -0.15806D+00 0.60993D-01 0.32419D-01 + 0.45913D+02 0.97276D-01 0.26387D-01 -0.15179D-01 -0.86485D-02 + 0.23891D+02 0.20133D-02 0.40060D+00 -0.20375D+00 -0.11075D+00 + 0.12314D+02 0.12153D-02 0.50000D+00 -0.37647D+00 -0.21875D+00 + 0.64077D+01 -0.66950D-03 0.18991D+00 -0.99104D-01 -0.53916D-01 + 0.32156D+01 0.34712D-03 0.12079D-01 0.40035D+00 0.27361D+00 + 0.15869D+01 -0.16719D-03 0.14819D-03 0.50000D+00 0.50000D+00 1 0 0 1 1 - 0.75979D+00 1.0000000 + 0.75979D+00 1.0000000 1 0 0 1 1 - 0.23625D+00 1.0000000 + 0.23625D+00 1.0000000 1 0 0 1 1 - 0.97241D-01 1.0000000 + 0.97241D-01 1.0000000 1 0 0 1 1 - 0.39151D-01 1.0000000 + 0.39151D-01 1.0000000 1 1 1 13 2 - 0.61415D+05 0.12641D-04 -0.41784D-05 - 0.14549D+05 0.11303D-03 -0.37133D-04 - 0.47319D+04 0.66103D-03 -0.21879D-03 - 0.18169D+04 0.30080D-02 -0.99202D-03 - 0.77921D+03 0.11225D-01 -0.37469D-02 - 0.35804D+03 0.37277D-01 -0.12494D-01 - 0.17261D+03 0.10159D+00 -0.35048D-01 - 0.87009D+02 0.23175D+00 -0.82003D-01 - 0.45312D+02 0.40162D+00 -0.15230D+00 - 0.24393D+02 0.50000D+00 -0.19028D+00 - 0.13250D+02 0.39362D+00 -0.13022D+00 - 0.72083D+01 0.15214D+00 0.17604D+00 - 0.37407D+01 0.17417D-01 0.50000D+00 + 0.61415D+05 0.12641D-04 -0.41784D-05 + 0.14549D+05 0.11303D-03 -0.37133D-04 + 0.47319D+04 0.66103D-03 -0.21879D-03 + 0.18169D+04 0.30080D-02 -0.99202D-03 + 0.77921D+03 0.11225D-01 -0.37469D-02 + 0.35804D+03 0.37277D-01 -0.12494D-01 + 0.17261D+03 0.10159D+00 -0.35048D-01 + 0.87009D+02 0.23175D+00 -0.82003D-01 + 0.45312D+02 0.40162D+00 -0.15230D+00 + 0.24393D+02 0.50000D+00 -0.19028D+00 + 0.13250D+02 0.39362D+00 -0.13022D+00 + 0.72083D+01 0.15214D+00 0.17604D+00 + 0.37407D+01 0.17417D-01 0.50000D+00 1 1 1 1 1 - 0.19064D+01 1.0000000 + 0.19064D+01 1.0000000 1 1 1 1 1 - 0.94447D+00 1.0000000 + 0.94447D+00 1.0000000 1 1 1 1 1 - 0.44333D+00 1.0000000 + 0.44333D+00 1.0000000 1 1 1 1 1 - 0.13900D+00 1.0000000 + 0.13900D+00 1.0000000 1 2 2 8 1 - 0.75456D+03 0.26232D-03 - 0.22928D+03 0.24682D-02 - 0.88193D+02 0.14243D-01 - 0.38661D+02 0.53362D-01 - 0.18949D+02 0.13761D+00 - 0.94920D+01 0.29412D+00 - 0.48340D+01 0.44071D+00 - 0.24331D+01 0.50000D+00 + 0.75456D+03 0.26232D-03 + 0.22928D+03 0.24682D-02 + 0.88193D+02 0.14243D-01 + 0.38661D+02 0.53362D-01 + 0.18949D+02 0.13761D+00 + 0.94920D+01 0.29412D+00 + 0.48340D+01 0.44071D+00 + 0.24331D+01 0.50000D+00 1 2 2 1 1 - 0.11942D+01 1.0000000 + 0.11942D+01 1.0000000 1 2 2 1 1 - 0.56476D+00 1.0000000 + 0.56476D+00 1.0000000 1 2 2 1 1 - 0.25398D+00 1.0000000 + 0.25398D+00 1.0000000 1 2 2 1 1 - 0.10470D+00 1.0000000 + 0.10470D+00 1.0000000 1 3 3 1 1 - 25.680000D+00 1.0000000 + 25.680000D+00 1.0000000 1 3 3 1 1 - 8.025000D+00 1.0000000 + 8.025000D+00 1.0000000 1 3 3 1 1 - 2.972000D+00 1.0000000 + 2.972000D+00 1.0000000 1 3 3 1 1 - 1.238000D+00 1.0000000 + 1.238000D+00 1.0000000 1 3 3 1 1 - 0.516000D+00 1.0000000 + 0.516000D+00 1.0000000 1 4 4 1 1 - 13.870000D+00 1.0000000 + 13.870000D+00 1.0000000 1 4 4 1 1 - 3.468000D+00 1.0000000 + 3.468000D+00 1.0000000 1 4 4 1 1 - 0.867000D+00 1.0000000 + 0.867000D+00 1.0000000 1 5 5 1 1 - 7.490000D+00 1.0000000 + 7.490000D+00 1.0000000 1 5 5 1 1 - 1.664000D+00 1.0000000 + 1.664000D+00 1.0000000 1 6 6 1 1 3.795000D+00 1.0000000 -# +# # aug-pc-0 EMSL Basis Set Exchange Library 6/6/08 12:16 AM # Elements References # -------- ---------- @@ -32663,120 +32663,120 @@ FE NASA-Ames-cc-pVTZ H Ahlrichs-def2-SVP 3 1 0 0 3 1 - 13.0107010 0.19682158E-01 - 1.9622572 0.13796524 - 0.44453796 0.47831935 + 13.0107010 0.19682158E-01 + 1.9622572 0.13796524 + 0.44453796 0.47831935 1 0 0 1 1 - 0.12194962 1.0000000 + 0.12194962 1.0000000 1 1 1 1 1 - 0.8000000 1.0000000 + 0.8000000 1.0000000 # HELIUM He Ahlrichs-def2-SVP 3 1 0 0 3 1 - 38.354936737 0.23814288905E-01 - 5.7689081479 0.15490906777 - 1.2399407035 0.46998096633 + 38.354936737 0.23814288905E-01 + 5.7689081479 0.15490906777 + 1.2399407035 0.46998096633 1 0 0 1 1 - 0.29757815953 1.0000000000 + 0.29757815953 1.0000000000 1 1 1 1 1 - 1.0000000000 1.0000000000 + 1.0000000000 1.0000000000 # LITHIUM Li Ahlrichs-def2-SVP 5 1 0 0 5 1 - 266.27785516 0.64920150325E-02 - 40.069783447 0.47747863215E-01 - 9.0559944389 0.20268796111 - 2.4503009051 0.48606574817 - 0.72209571855 0.43626977955 + 266.27785516 0.64920150325E-02 + 40.069783447 0.47747863215E-01 + 9.0559944389 0.20268796111 + 2.4503009051 0.48606574817 + 0.72209571855 0.43626977955 1 0 0 1 1 - 0.52810884721E-01 1.0000000000 + 0.52810884721E-01 1.0000000000 1 0 0 1 1 - 0.20960948798E-01 1.0000000000 + 0.20960948798E-01 1.0000000000 1 1 1 2 1 - 1.4500000000 0.25860000000 - 0.30000000000 1.0000000000 + 1.4500000000 0.25860000000 + 0.30000000000 1.0000000000 1 1 1 1 1 - 0.82000000000E-01 1.0000000000 + 0.82000000000E-01 1.0000000000 # BERYLLIUM Be Ahlrichs-def2-SVP 5 1 0 0 5 1 - 515.18616125 0.55615307983E-02 - 77.511037595 0.41190068062E-01 - 17.552481693 0.17913378108 - 4.8028940596 0.44736716455 - 1.4516214316 0.42009581920 + 515.18616125 0.55615307983E-02 + 77.511037595 0.41190068062E-01 + 17.552481693 0.17913378108 + 4.8028940596 0.44736716455 + 1.4516214316 0.42009581920 1 0 0 1 1 - 0.13281633620 1.0000000000 + 0.13281633620 1.0000000000 1 0 0 1 1 - 0.45837372213E-01 1.0000000000 + 0.45837372213E-01 1.0000000000 1 1 1 3 1 - 3.6316917145 -0.29033998305E-01 - 0.71695694366 -0.16877854032 - 0.19541932860 -0.51403419628 + 3.6316917145 -0.29033998305E-01 + 0.71695694366 -0.16877854032 + 0.19541932860 -0.51403419628 1 1 1 1 1 - 0.60515465890E-01 1.0000000000 + 0.60515465890E-01 1.0000000000 # BORON B Ahlrichs-def2-SVP 6 1 0 0 5 1 - 839.31830086 -0.55929201074E-02 - 126.26464843 -0.41565520771E-01 - 28.620600763 -0.18299816983 - 7.8793722710 -0.46540391866 - 2.4088857172 -0.44173884791 + 839.31830086 -0.55929201074E-02 + 126.26464843 -0.41565520771E-01 + 28.620600763 -0.18299816983 + 7.8793722710 -0.46540391866 + 2.4088857172 -0.44173884791 1 0 0 1 1 - 0.25105109036 1.0000000000 + 0.25105109036 1.0000000000 1 0 0 1 1 - 0.83648866069E-01 1.0000000000 + 0.83648866069E-01 1.0000000000 1 1 1 3 1 - 6.0332223619 -0.35603672456E-01 - 1.2499157866 -0.19895775769 - 0.33871676350 -0.50850202618 + 6.0332223619 -0.35603672456E-01 + 1.2499157866 -0.19895775769 + 0.33871676350 -0.50850202618 1 1 1 1 1 - 0.96415632351E-01 1.0000000000 + 0.96415632351E-01 1.0000000000 1 2 2 1 1 - 0.50000000000 1.0000000000 + 0.50000000000 1.0000000000 # CARBON C Ahlrichs-def2-SVP 6 1 0 0 5 1 - 1238.4016938 0.54568832082E-02 - 186.29004992 0.40638409211E-01 - 42.251176346 0.18025593888 - 11.676557932 0.46315121755 - 3.5930506482 0.44087173314 + 1238.4016938 0.54568832082E-02 + 186.29004992 0.40638409211E-01 + 42.251176346 0.18025593888 + 11.676557932 0.46315121755 + 3.5930506482 0.44087173314 1 0 0 1 1 - 0.40245147363 1.0000000000 + 0.40245147363 1.0000000000 1 0 0 1 1 - 0.13090182668 1.0000000000 + 0.13090182668 1.0000000000 1 1 1 3 1 - 9.4680970621 0.38387871728E-01 - 2.0103545142 0.21117025112 - 0.54771004707 0.51328172114 + 9.4680970621 0.38387871728E-01 + 2.0103545142 0.21117025112 + 0.54771004707 0.51328172114 1 1 1 1 1 - 0.15268613795 1.0000000000 + 0.15268613795 1.0000000000 1 2 2 1 1 - 0.80000000000 1.0000000000 + 0.80000000000 1.0000000000 # NITROGEN N Ahlrichs-def2-SVP 6 1 0 0 5 1 - 1712.8415853 -0.53934125305E-02 - 257.64812677 -0.40221581118E-01 - 58.458245853 -0.17931144990 - 16.198367905 -0.46376317823 - 5.0052600809 -0.44171422662 + 1712.8415853 -0.53934125305E-02 + 257.64812677 -0.40221581118E-01 + 58.458245853 -0.17931144990 + 16.198367905 -0.46376317823 + 5.0052600809 -0.44171422662 1 0 0 1 1 - 0.58731856571 1.0000000000 + 0.58731856571 1.0000000000 1 0 0 1 1 - 0.18764592253 1.0000000000 + 0.18764592253 1.0000000000 1 1 1 3 1 - 13.571470233 -0.40072398852E-01 - 2.9257372874 -0.21807045028 - 0.79927750754 -0.51294466049 + 13.571470233 -0.40072398852E-01 + 2.9257372874 -0.21807045028 + 0.79927750754 -0.51294466049 1 1 1 1 1 0.21954348034 1.0000000000 1 2 2 1 1 @@ -33859,63 +33859,63 @@ Rb Ahlrichs-def2-SVP 1 2 2 1 1 0.22600000000 1.0000000000 1 2 2 1 1 - 0.27432280711E-01 1.0000000000 -# Def2-TZVP + 0.27432280711E-01 1.0000000000 +# Def2-TZVP # Elements References # -------- ---------- # H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005) -# +# # HYDROGEN H Ahlrichs-def2-TZVP 4 1 0 0 3 1 - 34.061341000 0.60251978000E-02 - 5.1235746000 0.45021094000E-01 - 1.1646626000 0.20189726000 + 34.061341000 0.60251978000E-02 + 5.1235746000 0.45021094000E-01 + 1.1646626000 0.20189726000 1 0 0 1 1 - 0.32723041000 1.0000000000 + 0.32723041000 1.0000000000 1 0 0 1 1 - 0.10307241000 1.0000000000 + 0.10307241000 1.0000000000 1 1 1 1 1 - 0.80000000000 1.0000000000 + 0.80000000000 1.0000000000 # HELIUM He Ahlrichs-def2-TZVP 4 1 0 0 3 1 - 98.078321616 0.75803064967E-02 - 14.764404247 0.54848620937E-01 - 3.3185831473 0.22074382186 + 98.078321616 0.75803064967E-02 + 14.764404247 0.54848620937E-01 + 3.3185831473 0.22074382186 1 0 0 1 1 - 0.87413869551 1.0000000000 + 0.87413869551 1.0000000000 1 0 0 1 1 - 0.24459897208 1.0000000000 + 0.24459897208 1.0000000000 1 1 1 1 1 - 1.0000000000 1.0000000000 + 1.0000000000 1.0000000000 # LITHIUM Li Ahlrichs-def2-TZVP 8 1 0 0 6 1 - 6269.2628010 0.20540968826E-03 - 940.31612431 0.15916554089E-02 - 214.22107528 0.82869829707E-02 - 60.759840184 0.33856374249E-01 - 19.915152032 0.11103225876 - 7.3171509797 0.27449383329 + 6269.2628010 0.20540968826E-03 + 940.31612431 0.15916554089E-02 + 214.22107528 0.82869829707E-02 + 60.759840184 0.33856374249E-01 + 19.915152032 0.11103225876 + 7.3171509797 0.27449383329 1 0 0 2 1 - 2.9724674216 0.23792456411 - 1.2639852314 0.30765411924 + 2.9724674216 0.23792456411 + 1.2639852314 0.30765411924 1 0 0 1 1 - 0.51427489953 1.0000000000 + 0.51427489953 1.0000000000 1 0 0 1 1 - 0.77030885901E-01 1.0000000000 + 0.77030885901E-01 1.0000000000 1 0 0 1 1 - 0.28938896433E-01 1.0000000000 + 0.28938896433E-01 1.0000000000 1 1 1 1 1 - 0.40000000000 1.0000000000 + 0.40000000000 1.0000000000 1 1 1 1 1 - 0.60000000000E-01 1.0000000000 + 0.60000000000E-01 1.0000000000 1 1 1 1 1 - 3.3270000000 1.0000000000 + 3.3270000000 1.0000000000 # BERYLLIUM Be Ahlrichs-def2-TZVP 9 diff --git a/tests/ATOM/regtest-1/Au.inp b/tests/ATOM/regtest-1/Au.inp index b3cc79c80d..484d46e88d 100644 --- a/tests/ATOM/regtest-1/Au.inp +++ b/tests/ATOM/regtest-1/Au.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-1/Ba.inp b/tests/ATOM/regtest-1/Ba.inp index 541ac1e159..11d73709f6 100644 --- a/tests/ATOM/regtest-1/Ba.inp +++ b/tests/ATOM/regtest-1/Ba.inp @@ -5,7 +5,7 @@ &ATOM ELEMENT Ba ELECTRON_CONFIGURATION [Xe] 6s2 - + MAX_ANGULAR_MOMENTUM 3 CALCULATE_STATES 7 6 5 4 &METHOD diff --git a/tests/ATOM/regtest-1/Be.inp b/tests/ATOM/regtest-1/Be.inp index 22924679e0..e2d33c221a 100644 --- a/tests/ATOM/regtest-1/Be.inp +++ b/tests/ATOM/regtest-1/Be.inp @@ -6,7 +6,7 @@ ATOMIC_NUMBER 4 ELECTRON_CONFIGURATION CORE 1s2 2s2 CORE none - + MAX_ANGULAR_MOMENTUM 2 CALCULATE_STATES 2 2 2 &METHOD diff --git a/tests/ATOM/regtest-1/Cd.inp b/tests/ATOM/regtest-1/Cd.inp index 0b65c5c614..37f9b32d09 100644 --- a/tests/ATOM/regtest-1/Cd.inp +++ b/tests/ATOM/regtest-1/Cd.inp @@ -20,6 +20,6 @@ NUM_GTO 8 6 4 S_EXPONENTS 0.2 0.5 1.25 4.0 12.0 40.0 100. 500. P_EXPONENTS 0.2 0.6 1.80 5.4 16.0 50.0 - D_EXPONENTS 0.5 1.5 4.5 12.0 + D_EXPONENTS 0.5 1.5 4.5 12.0 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Ce.inp b/tests/ATOM/regtest-1/Ce.inp index dcb73327b5..ea1104c632 100644 --- a/tests/ATOM/regtest-1/Ce.inp +++ b/tests/ATOM/regtest-1/Ce.inp @@ -19,7 +19,7 @@ EPS_DIIS 100. N_DIIS 6 &END OPTIMIZATION - + &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO NUM_GTO 10 10 5 5 diff --git a/tests/ATOM/regtest-1/Cs.inp b/tests/ATOM/regtest-1/Cs.inp index 1974913942..fa27114ffc 100644 --- a/tests/ATOM/regtest-1/Cs.inp +++ b/tests/ATOM/regtest-1/Cs.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Cu.inp b/tests/ATOM/regtest-1/Cu.inp index 5e7f7e445f..cf389a81b9 100644 --- a/tests/ATOM/regtest-1/Cu.inp +++ b/tests/ATOM/regtest-1/Cu.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC ZORA(MP) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Dy.inp b/tests/ATOM/regtest-1/Dy.inp index b7136b95dd..99cc193a89 100644 --- a/tests/ATOM/regtest-1/Dy.inp +++ b/tests/ATOM/regtest-1/Dy.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC ZORA(MP) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &XALPHA XA 0.75 &END XALPHA diff --git a/tests/ATOM/regtest-1/Es.inp b/tests/ATOM/regtest-1/Es.inp index 4e9f6f1577..89bb61ca2b 100644 --- a/tests/ATOM/regtest-1/Es.inp +++ b/tests/ATOM/regtest-1/Es.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC ZORA(MP) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &VWN &END VWN &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Eu.inp b/tests/ATOM/regtest-1/Eu.inp index 6ffaa04c70..136568666e 100644 --- a/tests/ATOM/regtest-1/Eu.inp +++ b/tests/ATOM/regtest-1/Eu.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC ZORA(MP) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &XALPHA &END XALPHA &PZ81 diff --git a/tests/ATOM/regtest-1/F.inp b/tests/ATOM/regtest-1/F.inp index e817ea6cc8..54c9e35313 100644 --- a/tests/ATOM/regtest-1/F.inp +++ b/tests/ATOM/regtest-1/F.inp @@ -10,11 +10,11 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-1/Fe.inp b/tests/ATOM/regtest-1/Fe.inp index 2f8a81274b..50923c8772 100644 --- a/tests/ATOM/regtest-1/Fe.inp +++ b/tests/ATOM/regtest-1/Fe.inp @@ -11,15 +11,15 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC ZORA(MP) &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD &AE_BASIS - BASIS_TYPE GAUSSIAN + BASIS_TYPE GAUSSIAN NUM_GTO 12 10 5 S_EXPONENTS 100000. 20000. 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 P_EXPONENTS 5000.0 500.00 100.00 24.000 8.317 4.442 1.953 0.775 0.266 0.073 - D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 + D_EXPONENTS 8.317 4.442 1.953 0.775 0.266 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Fm.inp b/tests/ATOM/regtest-1/Fm.inp index aa47521f93..198803b55a 100644 --- a/tests/ATOM/regtest-1/Fm.inp +++ b/tests/ATOM/regtest-1/Fm.inp @@ -7,7 +7,7 @@ ELECTRON_CONFIGURATION [Rn] 5f12 7s2 &METHOD METHOD_TYPE KOHN-SHAM - RELATIVISTIC OFF + RELATIVISTIC OFF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Gd.inp b/tests/ATOM/regtest-1/Gd.inp index f74c3a5736..d64d115cfc 100644 --- a/tests/ATOM/regtest-1/Gd.inp +++ b/tests/ATOM/regtest-1/Gd.inp @@ -20,6 +20,6 @@ S_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 4000.0 10000. P_EXPONENTS 0.05 0.20 0.40 0.80 2.00 20.0 200.0 2000.0 D_EXPONENTS 0.20 0.40 0.80 2.00 6.0 20.0 - F_EXPONENTS 0.20 0.80 2.00 6.00 + F_EXPONENTS 0.20 0.80 2.00 6.00 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Hg.inp b/tests/ATOM/regtest-1/Hg.inp index 663648de33..2b76281bff 100644 --- a/tests/ATOM/regtest-1/Hg.inp +++ b/tests/ATOM/regtest-1/Hg.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &OPTX &END OPTX &CS1 diff --git a/tests/ATOM/regtest-1/K.inp b/tests/ATOM/regtest-1/K.inp index 8584d302cd..9a37cb354a 100644 --- a/tests/ATOM/regtest-1/K.inp +++ b/tests/ATOM/regtest-1/K.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE97 PARAMETRIZATION B97GRIMME &END BECKE97 diff --git a/tests/ATOM/regtest-1/Kr.inp b/tests/ATOM/regtest-1/Kr.inp index 6907f952b5..8493f16c39 100644 --- a/tests/ATOM/regtest-1/Kr.inp +++ b/tests/ATOM/regtest-1/Kr.inp @@ -3,12 +3,12 @@ PROGRAM_NAME ATOM &END GLOBAL &ATOM - ELEMENT Kr + ELEMENT Kr ELECTRON_CONFIGURATION [Kr] &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/La.inp b/tests/ATOM/regtest-1/La.inp index deebf9803f..61bef5ccdc 100644 --- a/tests/ATOM/regtest-1/La.inp +++ b/tests/ATOM/regtest-1/La.inp @@ -9,7 +9,7 @@ METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(0) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &VWN &END VWN &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Nb.inp b/tests/ATOM/regtest-1/Nb.inp index 4b6ca52e46..b484dcad05 100644 --- a/tests/ATOM/regtest-1/Nb.inp +++ b/tests/ATOM/regtest-1/Nb.inp @@ -19,7 +19,7 @@ &END OPTIMIZATION &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 14 14 10 + NUM_GTO 14 14 10 START_INDEX 0 0 4 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-1/Ne.inp b/tests/ATOM/regtest-1/Ne.inp index 566d72d652..05cdc14708 100644 --- a/tests/ATOM/regtest-1/Ne.inp +++ b/tests/ATOM/regtest-1/Ne.inp @@ -3,7 +3,7 @@ PROGRAM_NAME ATOM &END GLOBAL &ATOM - ELEMENT Ne + ELEMENT Ne ELECTRON_CONFIGURATION [Ne] &METHOD METHOD_TYPE HARTREE-FOCK diff --git a/tests/ATOM/regtest-1/Pb.inp b/tests/ATOM/regtest-1/Pb.inp index 45afbc3437..ace00231b0 100644 --- a/tests/ATOM/regtest-1/Pb.inp +++ b/tests/ATOM/regtest-1/Pb.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Pd.inp b/tests/ATOM/regtest-1/Pd.inp index 90045c3a6c..49226521c1 100644 --- a/tests/ATOM/regtest-1/Pd.inp +++ b/tests/ATOM/regtest-1/Pd.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END &END XC_FUNCTIONAL diff --git a/tests/ATOM/regtest-1/Pu.inp b/tests/ATOM/regtest-1/Pu.inp index 0ff6ebdf01..3f4dccca9a 100644 --- a/tests/ATOM/regtest-1/Pu.inp +++ b/tests/ATOM/regtest-1/Pu.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE97 PARAMETRIZATION B97GRIMME &END BECKE97 diff --git a/tests/ATOM/regtest-1/Rn.inp b/tests/ATOM/regtest-1/Rn.inp index 6be501efb9..6ee01e3763 100644 --- a/tests/ATOM/regtest-1/Rn.inp +++ b/tests/ATOM/regtest-1/Rn.inp @@ -5,8 +5,8 @@ &ATOM ELEMENT Rn ELECTRON_CONFIGURATION [Rn] - COULOMB_INTEGRALS NUMERIC - EXCHANGE_INTEGRALS NUMERIC + COULOMB_INTEGRALS NUMERIC + EXCHANGE_INTEGRALS NUMERIC &METHOD METHOD_TYPE HARTREE-FOCK &END METHOD diff --git a/tests/ATOM/regtest-1/Se.inp b/tests/ATOM/regtest-1/Se.inp index 710496fe7e..e0dfca1849 100644 --- a/tests/ATOM/regtest-1/Se.inp +++ b/tests/ATOM/regtest-1/Se.inp @@ -8,7 +8,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-1/Xe.inp b/tests/ATOM/regtest-1/Xe.inp index 69e74d07d4..9aa1638a1f 100644 --- a/tests/ATOM/regtest-1/Xe.inp +++ b/tests/ATOM/regtest-1/Xe.inp @@ -11,6 +11,6 @@ &END METHOD &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO - NUM_GTO 10 10 10 + NUM_GTO 10 10 10 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/C_ADMM.inp b/tests/ATOM/regtest-2/C_ADMM.inp index da67a7b4b2..6f5446997e 100644 --- a/tests/ATOM/regtest-2/C_ADMM.inp +++ b/tests/ATOM/regtest-2/C_ADMM.inp @@ -20,13 +20,13 @@ &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PRINT &ADMM &ADMM_BASIS BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_TYPE CONTRACTED_GTO + BASIS_TYPE CONTRACTED_GTO BASIS_SET 3-21Gx &END ADMM_BASIS &END ADMM @@ -34,7 +34,7 @@ &AE_BASIS BASIS_SET_FILE_NAME EMSL_BASIS_SETS - BASIS_TYPE CONTRACTED_GTO + BASIS_TYPE CONTRACTED_GTO BASIS_SET aug-cc-pVTZ &END AE_BASIS diff --git a/tests/ATOM/regtest-2/F_1.inp b/tests/ATOM/regtest-2/F_1.inp index 9c31a1dca1..cda943c807 100644 --- a/tests/ATOM/regtest-2/F_1.inp +++ b/tests/ATOM/regtest-2/F_1.inp @@ -9,11 +9,11 @@ &METHOD METHOD_TYPE UKS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-2/F_2.inp b/tests/ATOM/regtest-2/F_2.inp index 583a6aa8a1..0027aa7168 100644 --- a/tests/ATOM/regtest-2/F_2.inp +++ b/tests/ATOM/regtest-2/F_2.inp @@ -9,11 +9,11 @@ &METHOD METHOD_TYPE UKS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-2/F_3.inp b/tests/ATOM/regtest-2/F_3.inp index d015229457..7a7c34493a 100644 --- a/tests/ATOM/regtest-2/F_3.inp +++ b/tests/ATOM/regtest-2/F_3.inp @@ -9,11 +9,11 @@ &METHOD METHOD_TYPE UKS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-2/F_4.inp b/tests/ATOM/regtest-2/F_4.inp index fab370d344..b154e31f85 100644 --- a/tests/ATOM/regtest-2/F_4.inp +++ b/tests/ATOM/regtest-2/F_4.inp @@ -9,11 +9,11 @@ &METHOD METHOD_TYPE UKS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-2/F_5.inp b/tests/ATOM/regtest-2/F_5.inp index aa3548962e..1726d43dd3 100644 --- a/tests/ATOM/regtest-2/F_5.inp +++ b/tests/ATOM/regtest-2/F_5.inp @@ -9,11 +9,11 @@ &METHOD METHOD_TYPE UKS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END BECKE88 - &LYP - &END LYP + &LYP + &END LYP &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-2/Ru.inp b/tests/ATOM/regtest-2/Ru.inp index c546c49891..ea4f794797 100644 --- a/tests/ATOM/regtest-2/Ru.inp +++ b/tests/ATOM/regtest-2/Ru.inp @@ -11,7 +11,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL @@ -19,7 +19,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PP_BASIS NUM_GTO 6 6 6 S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 @@ -39,7 +39,7 @@ 2.86457842 0.38059720 2 -15.53165455 13.58045054 -15.39878349 - &END + &END CONFINEMENT_TYPE POLYNOM CONFINEMENT 0.5 22.32 2.0 &END POTENTIAL diff --git a/tests/ATOM/regtest-2/Ru_basis.inp b/tests/ATOM/regtest-2/Ru_basis.inp index 24597756b3..ed1623e2c3 100644 --- a/tests/ATOM/regtest-2/Ru_basis.inp +++ b/tests/ATOM/regtest-2/Ru_basis.inp @@ -11,7 +11,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL @@ -19,12 +19,12 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PRINT &RESPONSE_BASIS DERIVATIVES 1 - &END - &END + &END + &END &PP_BASIS NUM_GTO 6 6 6 S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 @@ -44,7 +44,7 @@ 2.86457842 0.38059720 2 -15.53165455 13.58045054 -15.39878349 - &END + &END CONFINEMENT_TYPE POLYNOM CONFINEMENT 0.5 22.32 2.0 &END POTENTIAL diff --git a/tests/ATOM/regtest-2/Ru_conf.inp b/tests/ATOM/regtest-2/Ru_conf.inp index 2d1f8c8a79..647c9a931f 100644 --- a/tests/ATOM/regtest-2/Ru_conf.inp +++ b/tests/ATOM/regtest-2/Ru_conf.inp @@ -11,7 +11,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL @@ -19,7 +19,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PP_BASIS NUM_GTO 6 6 6 S_EXPONENTS 3.73260507 1.83419039 0.80906390 0.34515101 0.13836655 0.04967010 @@ -39,7 +39,7 @@ 2.86457842 0.38059720 2 -15.53165455 13.58045054 -15.39878349 - &END + &END CONFINEMENT_TYPE POLYNOM CONFINEMENT 0.5 20.00 4.5 &END POTENTIAL diff --git a/tests/ATOM/regtest-2/slater_0.inp b/tests/ATOM/regtest-2/slater_0.inp index 5bc845d7a6..2c4ea81d59 100644 --- a/tests/ATOM/regtest-2/slater_0.inp +++ b/tests/ATOM/regtest-2/slater_0.inp @@ -14,13 +14,13 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 + S_QUANTUM_NUMBERS 1 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_1.inp b/tests/ATOM/regtest-2/slater_1.inp index ff1a0595ec..e239b1dcef 100644 --- a/tests/ATOM/regtest-2/slater_1.inp +++ b/tests/ATOM/regtest-2/slater_1.inp @@ -6,7 +6,7 @@ RUN_TYPE ENERGY - ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 + ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 MAX_ANGULAR_MOMENTUM 1 &METHOD @@ -18,7 +18,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER diff --git a/tests/ATOM/regtest-2/slater_10.inp b/tests/ATOM/regtest-2/slater_10.inp index 1967a0eff2..76500523ee 100644 --- a/tests/ATOM/regtest-2/slater_10.inp +++ b/tests/ATOM/regtest-2/slater_10.inp @@ -12,19 +12,19 @@ &METHOD METHOD_TYPE HARTREE-FOCK &END METHOD - &POTENTIAL + &POTENTIAL CONFINEMENT_TYPE POLYNOM CONFINEMENT 1.0 5.0 4.324 &END POTENTIAL &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 + S_QUANTUM_NUMBERS 1 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_2.inp b/tests/ATOM/regtest-2/slater_2.inp index f5b13765b5..585aa2030c 100644 --- a/tests/ATOM/regtest-2/slater_2.inp +++ b/tests/ATOM/regtest-2/slater_2.inp @@ -2,7 +2,7 @@ PROGRAM_NAME ATOM &END GLOBAL &ATOM - ELEMENT F + ELEMENT F RUN_TYPE ENERGY @@ -21,7 +21,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END + &END &POTENTIAL PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 @@ -30,10 +30,10 @@ GRID_POINTS 3000 BASIS_TYPE SLATER NUM_SLATER 6 6 0 0 - S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 + S_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 S_QUANTUM_NUMBERS 2 2 3 3 4 4 P_EXPONENTS 3.0 6.0 3.0 6.0 3.0 6.0 - P_QUANTUM_NUMBERS 2 2 3 3 4 4 + P_QUANTUM_NUMBERS 2 2 3 3 4 4 &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_3.inp b/tests/ATOM/regtest-2/slater_3.inp index 687810eeb9..284b206909 100644 --- a/tests/ATOM/regtest-2/slater_3.inp +++ b/tests/ATOM/regtest-2/slater_3.inp @@ -12,19 +12,19 @@ &METHOD METHOD_TYPE HARTREE-FOCK &END METHOD - &POTENTIAL + &POTENTIAL CONFINEMENT_TYPE POLYNOM CONFINEMENT 1.0 5.0 4 &END POTENTIAL &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 + S_QUANTUM_NUMBERS 1 &END AE_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_4.inp b/tests/ATOM/regtest-2/slater_4.inp index 7e9ab1154b..709283ce23 100644 --- a/tests/ATOM/regtest-2/slater_4.inp +++ b/tests/ATOM/regtest-2/slater_4.inp @@ -2,7 +2,7 @@ PROGRAM_NAME ATOM &END GLOBAL &ATOM - ELEMENT F + ELEMENT F RUN_TYPE ENERGY @@ -11,7 +11,7 @@ MAX_ANGULAR_MOMENTUM 1 &METHOD - METHOD_TYPE UKS + METHOD_TYPE UKS &XC &XC_FUNCTIONAL &PBE @@ -21,7 +21,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &POTENTIAL PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q7 @@ -33,7 +33,7 @@ S_EXPONENTS 8.7 S_QUANTUM_NUMBERS 2 P_EXPONENTS 2.6 - P_QUANTUM_NUMBERS 2 + P_QUANTUM_NUMBERS 2 &END PP_BASIS &END ATOM diff --git a/tests/ATOM/regtest-2/slater_5.inp b/tests/ATOM/regtest-2/slater_5.inp index 9c99248173..db300107d7 100644 --- a/tests/ATOM/regtest-2/slater_5.inp +++ b/tests/ATOM/regtest-2/slater_5.inp @@ -6,7 +6,7 @@ RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION - ELECTRON_CONFIGURATION 1s2 + ELECTRON_CONFIGURATION 1s2 CORE none MAX_ANGULAR_MOMENTUM 0 @@ -19,7 +19,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END + &END &POTENTIAL PSEUDO_TYPE GTH POTENTIAL_NAME GTH-PADE-q2 @@ -28,14 +28,14 @@ &AE_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 + S_EXPONENTS 1.6875 + S_QUANTUM_NUMBERS 1 &END AE_BASIS &PP_BASIS BASIS_TYPE SLATER NUM_SLATER 1 0 0 0 - S_EXPONENTS 1.6875 - S_QUANTUM_NUMBERS 1 + S_EXPONENTS 1.6875 + S_QUANTUM_NUMBERS 1 &END PP_BASIS &POWELL diff --git a/tests/ATOM/regtest-2/slater_7.inp b/tests/ATOM/regtest-2/slater_7.inp index 9c604eb3c6..7d13469aa6 100644 --- a/tests/ATOM/regtest-2/slater_7.inp +++ b/tests/ATOM/regtest-2/slater_7.inp @@ -14,7 +14,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER diff --git a/tests/ATOM/regtest-2/slater_8.inp b/tests/ATOM/regtest-2/slater_8.inp index ce0d61045a..716d096acc 100644 --- a/tests/ATOM/regtest-2/slater_8.inp +++ b/tests/ATOM/regtest-2/slater_8.inp @@ -6,7 +6,7 @@ RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION CORE 2s1 + ELECTRON_CONFIGURATION CORE 2s1 CORE [He] MAX_ANGULAR_MOMENTUM 0 @@ -25,7 +25,7 @@ &END POTENTIAL &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &PP_BASIS BASIS_TYPE SLATER diff --git a/tests/ATOM/regtest-2/slater_9.inp b/tests/ATOM/regtest-2/slater_9.inp index 9611ccaa9e..881732a275 100644 --- a/tests/ATOM/regtest-2/slater_9.inp +++ b/tests/ATOM/regtest-2/slater_9.inp @@ -6,7 +6,7 @@ RUN_TYPE BASIS_OPTIMIZATION - ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 + ELECTRON_CONFIGURATION 1s2 2s2 2p6 3s2 3p6 MAX_ANGULAR_MOMENTUM 1 &METHOD @@ -14,7 +14,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-12 - &END + &END &AE_BASIS BASIS_TYPE SLATER diff --git a/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp b/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp index 08db1f93c1..a1b075e6a3 100644 --- a/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp +++ b/tests/ATOM/regtest-pseudo/C-HF-q4-semi.inp @@ -18,11 +18,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -38,7 +38,7 @@ 0.315416720946 2 -8.867310835419 1.255274898432 1 0.301022699841 1 9.800186386978 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C-HF-q4.inp b/tests/ATOM/regtest-pseudo/C-HF-q4.inp index 89e31c2d11..f87235a40d 100644 --- a/tests/ATOM/regtest-pseudo/C-HF-q4.inp +++ b/tests/ATOM/regtest-pseudo/C-HF-q4.inp @@ -18,11 +18,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -38,7 +38,7 @@ 0.315416720946 2 -8.867310835419 1.255274898432 1 0.301022699841 1 9.800186386978 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp index 1057d64420..982351ac16 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num-herm.inp @@ -39,11 +39,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -59,7 +59,7 @@ 0.34132429077451 2 -8.80718092549534 1.52847463180286 1 0.30469028571068 1 10.48213397416584 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp index 13cc1a96ed..bd3fbdc754 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-num.inp @@ -35,11 +35,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -55,7 +55,7 @@ 0.34132429077451 2 -8.80718092549534 1.52847463180286 1 0.30469028571068 1 10.48213397416584 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp index 674d1f3d49..4d1c78400f 100644 --- a/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp +++ b/tests/ATOM/regtest-pseudo/C-rsPBE-q4-semi.inp @@ -35,11 +35,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-5 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -55,7 +55,7 @@ 0.34132429077451 2 -8.80718092549534 1.52847463180286 1 0.30469028571068 1 10.48213397416584 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C_basis3.inp b/tests/ATOM/regtest-pseudo/C_basis3.inp index 8e9767ff59..4613f895e8 100644 --- a/tests/ATOM/regtest-pseudo/C_basis3.inp +++ b/tests/ATOM/regtest-pseudo/C_basis3.inp @@ -9,7 +9,7 @@ &METHOD METHOD_TYPE KOHN-SHAM &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END METHOD diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_1.inp b/tests/ATOM/regtest-pseudo/C_nlcc_1.inp index 953c61f77e..816341a54c 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_1.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_1.inp @@ -19,7 +19,7 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-8 - &END + &END &PRINT &UPF_FILE FILENAME ./C_HGH_NLCC.UPF @@ -36,7 +36,7 @@ 2 0.30228391 1 9.57595383 0.36878252 1 -0.00996437 - &END + &END &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_2.inp b/tests/ATOM/regtest-pseudo/C_nlcc_2.inp index 73d175b10f..07ba8ce913 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_2.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_2.inp @@ -21,7 +21,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-8 - &END + &END &POTENTIAL PSEUDO_TYPE GTH @@ -33,7 +33,7 @@ 2 0.30228391 1 9.57595383 0.36878252 1 -0.00996437 - &END + &END &END POTENTIAL &END ATOM diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_3.inp b/tests/ATOM/regtest-pseudo/C_nlcc_3.inp index 5aa605b3d5..a2b2653873 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_3.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_3.inp @@ -21,7 +21,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-8 - &END + &END &POTENTIAL PSEUDO_TYPE GTH @@ -33,7 +33,7 @@ 2 0.30228391 1 9.57595383 0.36878252 1 -0.00996437 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/C_nlcc_4.inp b/tests/ATOM/regtest-pseudo/C_nlcc_4.inp index ee0c164af6..d6cdc95524 100644 --- a/tests/ATOM/regtest-pseudo/C_nlcc_4.inp +++ b/tests/ATOM/regtest-pseudo/C_nlcc_4.inp @@ -21,7 +21,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &AE_BASIS GRID_POINTS 200 @@ -37,7 +37,7 @@ 2 0.30228391 1 9.57595383 0.36878252 1 -0.00996437 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp b/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp index 45356eafcb..9bbca82a99 100644 --- a/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp +++ b/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp @@ -38,7 +38,7 @@ 1 0.20000000 2 -4.19596147 0.73049821 0 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/O-B97-q6.inp b/tests/ATOM/regtest-pseudo/O-B97-q6.inp index f8af30b0a7..67bf62d065 100644 --- a/tests/ATOM/regtest-pseudo/O-B97-q6.inp +++ b/tests/ATOM/regtest-pseudo/O-B97-q6.inp @@ -26,11 +26,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-10 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -46,7 +46,7 @@ 0.241474531885 2 -16.691805741058 2.494605958440 1 0.220838245905 1 18.355844903927 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp b/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp index d68f4d6d94..df9fb36b55 100644 --- a/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp +++ b/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp @@ -23,11 +23,11 @@ &END METHOD &OPTIMIZATION EPS_SCF 1.e-05 - &END + &END &PRINT - &BASIS_SET - &END - &END + &BASIS_SET + &END + &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO @@ -45,7 +45,7 @@ 2 0.22095592 1 18.33745811 0.21133247 0 - &END + &END &END POTENTIAL &POWELL diff --git a/tests/ATOM/regtest-pseudo/ecp1.inp b/tests/ATOM/regtest-pseudo/ecp1.inp index 1ddb5c6c17..e8a431baea 100644 --- a/tests/ATOM/regtest-pseudo/ecp1.inp +++ b/tests/ATOM/regtest-pseudo/ecp1.inp @@ -22,7 +22,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &PRINT &POTENTIAL &END POTENTIAL @@ -36,7 +36,7 @@ C nelec 2 C ul 2 1.000000000 0.000000000 - C S + C S 2 6.401052000 33.121638000 C P 2 7.307747000 -1.986257000 diff --git a/tests/ATOM/regtest-pseudo/ecp2.inp b/tests/ATOM/regtest-pseudo/ecp2.inp index 3c25757b2f..b4892f3af2 100644 --- a/tests/ATOM/regtest-pseudo/ecp2.inp +++ b/tests/ATOM/regtest-pseudo/ecp2.inp @@ -2,7 +2,7 @@ PROGRAM_NAME ATOM &END GLOBAL &ATOM - ELEMENT C + ELEMENT C RUN_TYPE ENERGY @@ -22,7 +22,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &PRINT &POTENTIAL &END POTENTIAL diff --git a/tests/ATOM/regtest-pseudo/ecp3.inp b/tests/ATOM/regtest-pseudo/ecp3.inp index 6e7526df23..d650396d83 100644 --- a/tests/ATOM/regtest-pseudo/ecp3.inp +++ b/tests/ATOM/regtest-pseudo/ecp3.inp @@ -22,7 +22,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &PRINT &POTENTIAL &END POTENTIAL diff --git a/tests/ATOM/regtest-pseudo/upf1.inp b/tests/ATOM/regtest-pseudo/upf1.inp index 293ecf2c6d..409b0fd934 100644 --- a/tests/ATOM/regtest-pseudo/upf1.inp +++ b/tests/ATOM/regtest-pseudo/upf1.inp @@ -22,7 +22,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &POTENTIAL PSEUDO_TYPE UPF diff --git a/tests/ATOM/regtest-pseudo/upf2.inp b/tests/ATOM/regtest-pseudo/upf2.inp index 5acd799fe4..8ae1f01792 100644 --- a/tests/ATOM/regtest-pseudo/upf2.inp +++ b/tests/ATOM/regtest-pseudo/upf2.inp @@ -22,7 +22,7 @@ &OPTIMIZATION MAX_ITER 100 EPS_SCF 1.e-6 - &END + &END &POTENTIAL PSEUDO_TYPE UPF diff --git a/tests/DFTB/regtest-debug/ch2o_t01.inp b/tests/DFTB/regtest-debug/ch2o_t01.inp index cebfb5ee4d..bbf409cff4 100644 --- a/tests/DFTB/regtest-debug/ch2o_t01.inp +++ b/tests/DFTB/regtest-debug/ch2o_t01.inp @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-debug/ch2o_t02.inp b/tests/DFTB/regtest-debug/ch2o_t02.inp index 1317048f27..85a9759b43 100644 --- a/tests/DFTB/regtest-debug/ch2o_t02.inp +++ b/tests/DFTB/regtest-debug/ch2o_t02.inp @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-debug/ch2o_t03.inp b/tests/DFTB/regtest-debug/ch2o_t03.inp index 51563226ce..b2a7c78e21 100644 --- a/tests/DFTB/regtest-debug/ch2o_t03.inp +++ b/tests/DFTB/regtest-debug/ch2o_t03.inp @@ -43,10 +43,10 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-debug/ch2o_t04.inp b/tests/DFTB/regtest-debug/ch2o_t04.inp index ce60cad5ac..8114a1df4a 100644 --- a/tests/DFTB/regtest-debug/ch2o_t04.inp +++ b/tests/DFTB/regtest-debug/ch2o_t04.inp @@ -44,10 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index 7e17147ad1..73c61a9e06 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -11,7 +11,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc SK_FILE Mo Mo momo diff --git a/tests/DFTB/regtest-nonscc/MoS_atprop.inp b/tests/DFTB/regtest-nonscc/MoS_atprop.inp index 1426648c98..5fbb78230e 100644 --- a/tests/DFTB/regtest-nonscc/MoS_atprop.inp +++ b/tests/DFTB/regtest-nonscc/MoS_atprop.inp @@ -10,7 +10,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc SK_FILE Mo Mo momo diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index 6feced5dc7..2022cd6939 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -14,7 +14,7 @@ &DFTB SELF_CONSISTENT F DISPERSION F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -42,10 +42,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index 2b57f11f8e..5e9ccc0557 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -14,7 +14,7 @@ &DFTB SELF_CONSISTENT F DISPERSION F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -42,10 +42,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index d426e8e9d3..aad29178ff 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -14,7 +14,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -42,10 +42,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index 0a2cd9deae..0e22175988 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -44,10 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp index 0b34b3c79c..7f4e37da13 100644 --- a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp +++ b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp @@ -10,7 +10,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -38,10 +38,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index 33bbacec96..c2af3beeaf 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -27,8 +27,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index 1531185cb5..cfbc0435ec 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -27,8 +27,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index a0428a9c1d..e506f11c9f 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -27,8 +27,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index c017bc2064..9d4906b598 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -27,8 +27,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.700000 0.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.700000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index 2c2be98a93..1d5af544a1 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -136,7 +136,7 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVE + ENSEMBLE NVE STEPS 2 TIMESTEP 0.48 TEMPERATURE 330.0 diff --git a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp index 15bc2f61e9..54ad6fb73d 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp @@ -139,7 +139,7 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVE + ENSEMBLE NVE STEPS 2 TIMESTEP 0.48 TEMPERATURE 330.0 diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index 25555e9c41..adb57328a2 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -7,7 +7,7 @@ METHOD DFTB &DFTB SELF_CONSISTENT F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc SK_FILE N N nn @@ -27,8 +27,8 @@ PERIODIC NONE &END CELL &COORD - N 0.000000 0.000000 0.000000 - N 1.100000 0.000000 0.000000 + N 0.000000 0.000000 0.000000 + N 1.100000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 530be2a8ea..132377ab2c 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -7,7 +7,7 @@ METHOD DFTB &DFTB SELF_CONSISTENT F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/nonscc @@ -29,8 +29,8 @@ PERIODIC NONE &END CELL &COORD - S 0.000000 0.000000 0.000000 - S 1.200000 0.000000 0.000000 + S 0.000000 0.000000 0.000000 + S 1.200000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-nonscc/si_kp1.inp b/tests/DFTB/regtest-nonscc/si_kp1.inp index 9aa8f7e36a..aad6c4346d 100644 --- a/tests/DFTB/regtest-nonscc/si_kp1.inp +++ b/tests/DFTB/regtest-nonscc/si_kp1.inp @@ -6,7 +6,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -25,7 +25,7 @@ &END SCF &KPOINTS SCHEME MONKHORST-PACK 4 4 4 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 FULL_GRID ON VERBOSE T diff --git a/tests/DFTB/regtest-nonscc/si_kp2.inp b/tests/DFTB/regtest-nonscc/si_kp2.inp index bdbc163989..87de30f0de 100644 --- a/tests/DFTB/regtest-nonscc/si_kp2.inp +++ b/tests/DFTB/regtest-nonscc/si_kp2.inp @@ -9,7 +9,7 @@ &DFTB SELF_CONSISTENT F DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F &PARAMETER PARAM_FILE_PATH DFTB/nonscc PARAM_FILE_NAME nonscc_parameter @@ -28,7 +28,7 @@ &END SCF &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 FULL_GRID ON VERBOSE F @@ -58,7 +58,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - PRINT_LEVEL low + PRINT_LEVEL low RUN_TYPE DEBUG &END GLOBAL &DEBUG diff --git a/tests/DFTB/regtest-scc/c_kp1.inp b/tests/DFTB/regtest-scc/c_kp1.inp index 74e7cb28d4..e61b5d06d8 100644 --- a/tests/DFTB/regtest-scc/c_kp1.inp +++ b/tests/DFTB/regtest-scc/c_kp1.inp @@ -25,7 +25,7 @@ &END EWALD &END POISSON &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &MIXING METHOD DIRECT_P_MIXING ALPHA 0.35 @@ -33,7 +33,7 @@ EPS_SCF 1.0e-8 &END SCF &KPOINTS - SCHEME MONKHORST-PACK 4 4 4 + SCHEME MONKHORST-PACK 4 4 4 SYMMETRY ON EPS_GEO 1.e-8 FULL_GRID ON diff --git a/tests/DFTB/regtest-scc/c_kp2.inp b/tests/DFTB/regtest-scc/c_kp2.inp index c4c631aaa6..2fc53f3a13 100644 --- a/tests/DFTB/regtest-scc/c_kp2.inp +++ b/tests/DFTB/regtest-scc/c_kp2.inp @@ -25,7 +25,7 @@ &END EWALD &END POISSON &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &MIXING METHOD DIRECT_P_MIXING ALPHA 0.50 @@ -34,7 +34,7 @@ EPS_SCF 1.0e-8 &END SCF &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 + SCHEME MONKHORST-PACK 2 2 2 SYMMETRY ON EPS_GEO 1.e-8 FULL_GRID ON diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index 31778ece9f..cd18e1cd58 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T DISPERSION F - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -41,10 +41,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index 5ccec141a8..59199d1166 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -45,10 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index 31ce43c6ff..9107b02db1 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -45,10 +45,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index 74cad250a0..807d112cf6 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -39,10 +39,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index a625ae6491..b89878d110 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -17,7 +17,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -40,10 +40,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index 161b455695..ea7831373d 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -26,7 +26,7 @@ SCF_GUESS ATOMIC MAX_SCF 5 &OT ON - MINIMIZER DIIS + MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &END SCF @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index 6563ac42a7..7f5a70c38d 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -26,7 +26,7 @@ SCF_GUESS ATOMIC MAX_SCF 5 &OT ON - MINIMIZER CG + MINIMIZER CG LINESEARCH 2PNT PRECONDITIONER FULL_SINGLE &END OT @@ -38,10 +38,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index e228b7afd3..a6ea6798ee 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -26,7 +26,7 @@ SCF_GUESS ATOMIC MAX_SCF 5 &OT ON - MINIMIZER DIIS + MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index d40d3ef1df..a91788b301 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -26,7 +26,7 @@ SCF_GUESS ATOMIC MAX_SCF 5 &OT ON - MINIMIZER DIIS + MINIMIZER DIIS PRECONDITIONER FULL_S_INVERSE &END OT &END SCF @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index 7242cc3fd0..a2dc29b541 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -37,10 +37,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 80d6c0ec2d..91fc9267b3 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -44,10 +44,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index 7899cb5c37..1052a2a140 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -19,7 +19,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -39,10 +39,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index aad6893ee9..b1b965330c 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -19,7 +19,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -39,10 +39,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index 00d01acbc0..a3ebd9f6c5 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -10,7 +10,7 @@ METHOD DFTB &DFTB SELF_CONSISTENT T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -35,8 +35,8 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 0.000000 - O 1.100000 0.000000 0.000000 + C 0.000000 0.000000 0.000000 + O 1.100000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/fa2_atprop.inp b/tests/DFTB/regtest-scc/fa2_atprop.inp index 7fe3e2c533..b2fb823eeb 100644 --- a/tests/DFTB/regtest-scc/fa2_atprop.inp +++ b/tests/DFTB/regtest-scc/fa2_atprop.inp @@ -10,7 +10,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -20,7 +20,7 @@ &END DFTB &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 20 &END SCF &END DFT @@ -30,10 +30,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/fa_atprop.inp b/tests/DFTB/regtest-scc/fa_atprop.inp index 54203d8cae..394999b0b3 100644 --- a/tests/DFTB/regtest-scc/fa_atprop.inp +++ b/tests/DFTB/regtest-scc/fa_atprop.inp @@ -10,7 +10,7 @@ &DFTB SELF_CONSISTENT T DISPERSION T - ORTHOGONAL_BASIS F + ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER PARAM_FILE_PATH DFTB/scc @@ -30,10 +30,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/DFTB/regtest-scc/h2o-atprop1.inp b/tests/DFTB/regtest-scc/h2o-atprop1.inp index 541f9cd0fc..d54b8b23c8 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop1.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop1.inp @@ -2,7 +2,7 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES diff --git a/tests/DFTB/regtest-scc/h2o-atprop2.inp b/tests/DFTB/regtest-scc/h2o-atprop2.inp index 232cbba703..092fd544d8 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop2.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop2.inp @@ -2,7 +2,7 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES diff --git a/tests/DFTB/regtest-scc/h2o-atprop3.inp b/tests/DFTB/regtest-scc/h2o-atprop3.inp index 28898dafa9..255a0d8d4f 100644 --- a/tests/DFTB/regtest-scc/h2o-atprop3.inp +++ b/tests/DFTB/regtest-scc/h2o-atprop3.inp @@ -2,7 +2,7 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES diff --git a/tests/DFTB/regtest-scc/h2o_disp2.inp b/tests/DFTB/regtest-scc/h2o_disp2.inp index ddd8087ec4..94f3e7d8db 100644 --- a/tests/DFTB/regtest-scc/h2o_disp2.inp +++ b/tests/DFTB/regtest-scc/h2o_disp2.inp @@ -14,7 +14,7 @@ &PARAMETER PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 + DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 diff --git a/tests/DFTB/regtest-scc/h2o_disp3.inp b/tests/DFTB/regtest-scc/h2o_disp3.inp index 769ff7c732..ccd681b0d7 100644 --- a/tests/DFTB/regtest-scc/h2o_disp3.inp +++ b/tests/DFTB/regtest-scc/h2o_disp3.inp @@ -14,7 +14,7 @@ &PARAMETER PARAM_FILE_PATH DFTB/scc PARAM_FILE_NAME scc_parameter - DISPERSION_TYPE D3 + DISPERSION_TYPE D3 DISPERSION_RADIUS 15. COORDINATION_CUTOFF 1.e-4 D3_SCALING 1.0 1.0 1.5 diff --git a/tests/DFTB/regtest-scc/h2o_emd.inp b/tests/DFTB/regtest-scc/h2o_emd.inp index 0600b8b0db..51250e7187 100644 --- a/tests/DFTB/regtest-scc/h2o_emd.inp +++ b/tests/DFTB/regtest-scc/h2o_emd.inp @@ -47,7 +47,7 @@ EXP_ACCURACY 1.0E-10 EPS_ITER 1.0E-9 PROPAGATOR ETRS - INITIAL_WFN SCF_WFN + INITIAL_WFN SCF_WFN &END &END DFT &SUBSYS diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index 4b32b3dda8..07faf9ea25 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -9,7 +9,7 @@ &QS METHOD DFTB &DFTB - HB_SR_GAMMA + HB_SR_GAMMA SELF_CONSISTENT T DO_EWALD T DISPERSION T diff --git a/tests/DFTB/regtest-scc/h2o_rtp.inp b/tests/DFTB/regtest-scc/h2o_rtp.inp index 50622cd7a3..5d7e96af68 100644 --- a/tests/DFTB/regtest-scc/h2o_rtp.inp +++ b/tests/DFTB/regtest-scc/h2o_rtp.inp @@ -47,7 +47,7 @@ EXP_ACCURACY 1.0E-10 EPS_ITER 1.0E-9 PROPAGATOR ETRS - INITIAL_WFN SCF_WFN + INITIAL_WFN SCF_WFN &END &END DFT &SUBSYS diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index 60a5aeb9b2..d6bdae6a78 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -26,10 +26,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/FE/regtest-1/Solv_alch_chng.inp b/tests/FE/regtest-1/Solv_alch_chng.inp index a52fe4f5e4..835d3d0a25 100644 --- a/tests/FE/regtest-1/Solv_alch_chng.inp +++ b/tests/FE/regtest-1/Solv_alch_chng.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS T &END &FORCE_EVAL @@ -156,7 +156,7 @@ TEMPERATURE 200.0 &PRINT &ENERGY - &EACH + &EACH MD 1 &END &END @@ -164,7 +164,7 @@ &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 100 &END &END diff --git a/tests/FE/regtest-1/Solv_alch_chng_dist.inp b/tests/FE/regtest-1/Solv_alch_chng_dist.inp index 380fe6a5e6..6d662986ed 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_dist.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_dist.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS T &END &FORCE_EVAL @@ -157,7 +157,7 @@ TEMPERATURE 200.0 &PRINT &ENERGY - &EACH + &EACH MD 1 &END &END @@ -165,7 +165,7 @@ &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 100 &END &END @@ -176,7 +176,7 @@ &RESTART_HISTORY OFF &END &RESTART - &EACH + &EACH MD 10 &END &END diff --git a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp index 2088c4306e..8c72e4762c 100644 --- a/tests/FE/regtest-1/Solv_alch_chng_simpl.inp +++ b/tests/FE/regtest-1/Solv_alch_chng_simpl.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS T &END &FORCE_EVAL diff --git a/tests/FE/regtest-2/Solv_alch_chng.inp b/tests/FE/regtest-2/Solv_alch_chng.inp index 8c80a13b75..ea449096d1 100644 --- a/tests/FE/regtest-2/Solv_alch_chng.inp +++ b/tests/FE/regtest-2/Solv_alch_chng.inp @@ -1,7 +1,7 @@ -# This input file produces exactly the same numerical results as -# a single run of ../regtest-1/ala.with same MOTION setup.. +# This input file produces exactly the same numerical results as +# a single run of ../regtest-1/ala.with same MOTION setup.. &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 MULTIPLE_SUBSYS T &END &FORCE_EVAL diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index 7911bc588f..9c792478e6 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -50,1256 +50,1256 @@ C 15.3881435611913 8.04313631389397 19.6199427770879 &END CELL &COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 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7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 1.70966985765909 -1.65867969659541 4.64045967154907 - AL 4.82079092416542 -0.123137888105956 8.48069758605845 - AL 7.95605675937303 1.55129453961075 12.3264507828181 - AL -1.22375082040949 -0.684737538245732 -3.21851031367175 - AL 1.77269476412914 0.931954050128872 0.666456646704314 - AL 4.97177928664675 2.50121100141775 4.59889697122714 - AL 7.96075225012725 4.19391022893162 8.42938755744290 - AL 11.0597685733347 5.86084354305408 12.3858246309217 - AL 1.85602628090297 3.69023839900511 -3.08171087074410 - AL 4.89780344055787 5.14738213795871 0.820788473626060 - AL 7.98888114117550 6.89119729337974 4.59068242264936 - AL 11.0957066839307 8.36476778933031 8.64454159971308 - AL 14.1488353279733 10.1389398753612 12.3868039913377 - AL 4.89462299075944 7.91008001380317 -3.11397348548128 - AL 8.01302199736778 9.42411347298266 0.781759357590788 - AL 11.0643110530813 11.1469665674076 4.84692403120239 - AL 14.1449411343203 12.6870129306479 8.63341547798043 - AL 17.2973452139931 14.1984013312248 12.6379716721475 - AL 8.05231691718829 12.0397362543629 -3.04952825598203 - AL 10.9890630804558 13.7074492477797 0.818767546708867 - AL 14.0758710829509 15.3108539539470 4.78649311145316 - AL 17.1941356433407 16.9285678605155 8.61481747912198 - AL 20.2887347052035 18.5339839856657 12.6098949691806 - AL 0.896563507663300 -4.77665252880479 -3.21603863895404 - AL 4.07042571958128 -3.21100294640479 0.622697369648429 - AL 7.12721226792657 -1.60180340881286 4.52917060917175 - AL 10.0929411340706 -5.116777461123956E-002 8.46410374927812 - AL 13.1737360459328 1.68529812569816 12.4558562505004 - AL 4.00991837206049 -0.564517453877392 -3.28905939316447 - AL 7.06119905655381 1.00873394453825 0.729609415196179 - AL 10.1669467715019 2.70599493051011 4.59667509547489 - AL 13.1363168255160 4.31803501231185 8.50924387506531 - AL 16.3113631566065 5.79511195778988 12.5980809710346 - AL 7.18476403698685 3.71748549979601 -3.05952448939316 - AL 10.1770346011892 5.19530526403483 0.759337323563938 - AL 13.1234773041127 7.01919379220546 4.64903394625878 - AL 16.2787633124782 8.54944162908517 8.59101349442954 - AL 19.2821482078669 10.1636231590508 12.5575430937477 - AL 10.1373145856972 8.01820556017568 -3.17035802563093 - AL 13.1791748530382 9.46537283838502 0.846470719745482 - AL 16.3629965732602 11.1473797058894 4.77216301313818 - AL 19.3443272281308 12.6528812532210 8.55091994846556 - AL 22.4192608875855 14.3560950066772 12.5249630593290 - AL 13.1547402880762 12.1562809574196 -2.92609234471507 - AL 16.3533460457656 13.7828369905428 0.991227454648675 - AL 19.3405271516964 15.3637907361237 4.94925781667540 - AL 22.4422568720482 17.0582766683208 8.77841884510334 - AL 25.5389603825076 18.6949294003876 12.7079706393892 - AL 6.18247780500397 -4.65623582691171 -3.20191912047969 - AL 9.17761595137368 -3.11355066513503 0.715382433732414 - AL 12.3234267758989 -1.44656583033013 4.66657117664103 - AL 15.3456504364797 0.165595021207410 8.60068030254200 - AL 18.4306966929449 1.79891578364459 12.5762111541559 - AL 9.16323317935247 -0.392741641571394 -3.07186119932640 - AL 12.2691781598228 1.17846120020276 0.798348213659104 - AL 15.4240962741339 2.70233142519928 4.75586528020358 - AL 18.5061914087864 4.30909359916424 8.64401027165008 - AL 21.5775577822685 6.04727884468505 12.5624862825494 - AL 12.3248617895858 3.80988401546946 -2.99814278758067 - AL 15.3921086341083 5.37836826954763 0.777311228054513 - AL 18.4127673405584 6.95829847890502 4.70592041782295 - AL 21.5859172349525 8.63710211341042 8.78320104264295 - AL 24.6843404400485 10.2792346341430 12.6903739274689 - AL 15.3176142415731 8.03767753261108 -3.10104056478298 - AL 18.3565542034772 9.76093379834472 0.865029232564779 - AL 21.6080241506805 11.1967427958956 4.75823235882569 - AL 24.6431053076284 12.8735116535859 8.74882100030291 - AL 27.6265680067778 14.6135861238680 12.6736298313454 - AL 18.5338933752154 12.3753997625206 -3.00991690773317 - AL 21.5332868043330 13.7932888915376 0.930241231279965 - AL 24.6664441354846 15.6228606676682 4.87192841768921 - AL 27.6748128494502 17.1821641616362 8.85523912032497 - AL 30.7844960695595 18.7890221517288 12.7226626054146 - AL 11.4867956401404 -4.65012388882691 -3.10857001176066 - AL 14.4209338223332 -3.00344970064234 0.865936496562940 - AL 17.5816351335741 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O -13.5387962241989 -7.85876989345648 -6.25347105180965 + O -10.4271704223053 -6.35524014584375 -2.38121621046200 + O -7.53486930320412 -4.64808294910966 1.51105368682041 + O -4.43500054993440 -3.11308399675049 5.56524242449794 + O -1.20992989742599 -1.35456295001312 9.39875394452690 + O -10.4807382465144 -3.69295845438926 -6.26053142626461 + O -7.39367629457315 -2.06436699355714 -2.21521084114813 + O -4.41464415003187 -0.492713138798088 1.68967318855995 + O -1.20608153371113 1.20028230838272 5.63167635459775 + O 1.76570070833044 2.71605214875808 9.44757221834227 + O -7.38779357998352 0.572128287764217 -6.07789551341129 + O -4.27670877605547 2.07307407129112 -2.25162427968094 + O -1.34123534706725 3.72155701187991 1.63371169207963 + O 1.86089139015281 5.40779788641495 5.56487649568633 + O 4.84476004285560 6.97610024575158 9.52634471585047 + O -4.32966150336509 4.76809993762196 -6.01361022482860 + O -1.19648239710110 6.39470772203435 -2.14775530131323 + O 1.92839156414872 7.99212941027611 1.72391878294357 + O 4.95423422570109 9.63667083753083 5.63630123198060 + O 8.11213821148660 11.1848410441827 9.64006180766295 + O -1.22707925683661 9.09979293028082 -6.01405140903080 + O 1.91851820122014 10.7004676591586 -2.14358662026594 + O 4.87573392315539 12.2213833959276 1.88223536327590 + O 8.01689375618442 13.9207351888405 5.73466605872559 + O 11.0979168072945 15.4832722676544 9.83706112277120 + O -8.31129606187927 -7.73259592838684 -6.21553232071028 + O -5.22967836316426 -6.18594529970023 -2.30616156308523 + O -2.18365054082116 -4.60465026486948 1.61450956284644 + O 0.822794509023971 -2.99983804247574 5.50850790459697 + O 4.05231948826787 -1.39616589957912 9.53520704975083 + O -5.26461079519465 -3.55414176301043 -6.18567580527446 + O -2.21247206531703 -1.98442039398357 -2.22593834611238 + O 0.825288399008182 -0.375445590299843 1.72408645952571 + O 4.05397894386669 1.23257588008696 5.59775062292396 + O 7.07826477914593 2.85857535169301 9.57795893292759 + O -2.09958004674111 0.628527418014066 -6.03416689326947 + O 0.864159133600874 2.32815216005183 -2.23462496490672 + O 3.97516129137298 3.76858094169851 1.76612549452640 + O 7.08149820683549 5.54737055524452 5.69032346092973 + O 10.0376502122743 7.18308781120425 9.59976455944767 + O 0.998614630207304 4.79319412064307 -5.97273339141643 + O 4.02375496507640 6.57140774888699 -2.09629632951109 + O 7.14819919251351 8.16179583169835 1.80764439842461 + O 10.0429394332949 9.76979480517035 5.86134324879053 + O 13.2720978525131 11.3844321850887 9.79676252738458 + O 4.08681325573162 9.16241227400091 -5.93248753864430 + O 7.09637520488046 10.7341084801648 -2.02209024741692 + O 10.0345520438160 12.4373949449802 1.84951053740107 + O 13.1696431670474 14.0612870748565 5.86473649124721 + O 16.3740690341322 15.5500047620605 9.67389404786374 + O -3.06434143784371 -7.66192275961887 -6.16213925613146 + O -5.421218439615383E-002 -6.08848516548605 -2.15137906671585 + O 3.05166038812040 -4.48455589768967 1.71923197718369 + O 6.09507559390684 -2.89025430479765 5.63060842670739 + O 9.20386556711476 -1.30070961702111 9.58597127840395 + O 1.492923321583550E-002 -3.46362030716560 -5.99795865092097 + O 3.08875210969256 -1.82571867073632 -2.16471494968259 + O 6.13098081806943 -0.355856207930694 1.76178560400847 + O 9.29576058215345 1.30329845896051 5.70525907290986 + O 12.2392771248434 3.00084225407067 9.56315576673357 + O 3.07846942822364 0.710130093234298 -6.11743044228325 + O 6.19129756282474 2.37048449552515 -2.12102739139666 + O 9.25467336360355 3.94691477961352 1.85601646077939 + O 12.4048556487596 5.62302923240513 5.77298517683155 + O 15.4074343950477 7.31311065341167 9.66109603559461 + O 6.14354680098312 4.98048943240748 -5.99280691036483 + O 9.20067708200327 6.61996964743573 -2.07095639744859 + O 12.2841670484388 8.17745839108220 1.87476899089065 + O 15.4062558857443 9.83513434217635 5.83559624677786 + O 18.4201846573528 11.4652250450514 9.72990725060919 + O 9.29354333741251 9.22621127294243 -5.82049859118843 + O 12.2493740747280 10.8814646645341 -1.87556889941473 + O 15.4148549436806 12.3645001549484 2.03906589680266 + O 18.4391381946457 13.9869544926736 5.80868327302972 + O 21.4787867988656 15.6388552537337 9.78209887796561 + O 2.09173671246951 -7.63648796042818 -6.06593023254568 + O 5.29369066473875 -6.04536948713805 -2.18906137814045 + O 8.33197865557325 -4.44676958949723 1.88595168157144 + O 11.4184515662548 -2.76873226230354 5.73481177710664 + O 14.4658967573550 -1.22345108872215 9.62878401609871 + O 5.32233793752482 -3.35660797466779 -6.09359382270997 + O 8.41916350414478 -1.73062587113596 -2.12277298488600 + O 11.3938055397796 -0.260120783465515 1.79537740620558 + O 14.4874841422159 1.41592926848956 5.85219734404376 + O 17.5735011970017 3.04082645685313 9.72156981635668 + O 8.37696464908682 0.907209399977888 -5.92152197603027 + O 11.4008224967268 2.52392079196243 -1.98200476174089 + O 14.5231718272615 4.04429932645302 1.88580147717387 + O 17.4938738855574 5.71439937752752 5.81863659107450 + O 20.6182762079116 7.34196200243349 9.68530613197452 + O 11.3695113298374 5.20549289282630 -5.95157333088086 + O 14.5218350068910 6.82498272668523 -1.92601822021534 + O 17.4580334800240 8.43753865151269 1.92052630141919 + O 20.6443664575225 9.85134775179011 5.94520031243361 + O 23.6492541174290 11.5755495586100 9.77738844935218 + O 14.4982381084709 9.40375203947226 -5.85917242621775 + O 17.5932813034140 11.0278399896196 -1.95177626044511 + O 20.6951480376374 12.5401326460178 2.06596146342636 + O 23.6472948492386 14.1068033889643 5.79623821412621 + O 26.7362838617825 15.7864003282071 9.92776704249779 + O 7.55083320774887 -7.52468638999878 -6.04325336746324 + O 10.5105053567689 -5.90618290645149 -2.10859928876528 + O 13.6658693707554 -4.37449072004993 1.95608895477144 + O 16.7662319564751 -2.78696325978311 5.84649026766966 + O 19.7100340323529 -0.996592923608543 9.65900970522607 + O 10.4406621868220 -3.30941660299894 -5.92342828980817 + O 13.4840826526316 -1.61084119720377 -2.05006898790218 + O 16.6052491412996 -8.160612972517800E-002 1.88188353353111 + O 19.6294686048682 1.58720924696053 5.84140430296391 + O 22.8883942840357 3.22028200971247 9.77278145523628 + O 13.6066685460131 0.936667699849960 -5.90269303026003 + O 16.6399105890130 2.54191084507942 -1.92791949784716 + O 19.6656437069588 4.21298160010098 1.96939226033310 + O 22.7777815309867 5.71587009429604 5.89832127940889 + O 25.8928441229736 7.32879550998325 9.70439367923964 + O 16.5630714935260 5.14071662252960 -5.84679198129981 + O 19.6960321130956 6.86316251814095 -2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-1-2/butane.inp b/tests/Fist/regtest-1-2/butane.inp index 4214829a8b..3c46a54b77 100644 --- a/tests/Fist/regtest-1-2/butane.inp +++ b/tests/Fist/regtest-1-2/butane.inp @@ -13,7 +13,7 @@ O_SPLINE 6 &END EWALD &END POISSON - &PRINT + &PRINT &NEIGHBOR_LISTS &END &END diff --git a/tests/Fist/regtest-1-2/h2.inp b/tests/Fist/regtest-1-2/h2.inp index 15587bb892..f3bcbaaa61 100644 --- a/tests/Fist/regtest-1-2/h2.inp +++ b/tests/Fist/regtest-1-2/h2.inp @@ -20,7 +20,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD EWALD_TYPE NONE diff --git a/tests/Fist/regtest-1-2/h2_parse.inp b/tests/Fist/regtest-1-2/h2_parse.inp index b41e208808..4f9447da11 100644 --- a/tests/Fist/regtest-1-2/h2_parse.inp +++ b/tests/Fist/regtest-1-2/h2_parse.inp @@ -20,7 +20,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD EWALD_TYPE NONE diff --git a/tests/Fist/regtest-1-3/1atom_multipole.inp b/tests/Fist/regtest-1-3/1atom_multipole.inp index 9764ee6d6c..ee5f41a9ae 100644 --- a/tests/Fist/regtest-1-3/1atom_multipole.inp +++ b/tests/Fist/regtest-1-3/1atom_multipole.inp @@ -31,7 +31,7 @@ ABC 20. 20. 20. &END CELL &COORD - O 0.000 0.000 0.000 + O 0.000 0.000 0.000 &END COORD &MULTIPOLES &DIPOLES diff --git a/tests/Fist/regtest-1-3/TNF2.inp b/tests/Fist/regtest-1-3/TNF2.inp index 8ef10070b7..7c31dab15a 100644 --- a/tests/Fist/regtest-1-3/TNF2.inp +++ b/tests/Fist/regtest-1-3/TNF2.inp @@ -136,7 +136,7 @@ RCUT 9.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS C C + ATOMS C C EPSILON [kjmol] 1.10456000000000000000 SIGMA [angstrom] 3.50 RCUT 9.0 diff --git a/tests/Fist/regtest-1-3/TNF2_OPLS.inp b/tests/Fist/regtest-1-3/TNF2_OPLS.inp index afcafe687f..666c94389c 100644 --- a/tests/Fist/regtest-1-3/TNF2_OPLS.inp +++ b/tests/Fist/regtest-1-3/TNF2_OPLS.inp @@ -136,7 +136,7 @@ RCUT 9.0 &END LENNARD-JONES &LENNARD-JONES - ATOMS C C + ATOMS C C EPSILON [kjmol] 1.10456000000000000000 SIGMA [angstrom] 3.50 RCUT 9.0 diff --git a/tests/Fist/regtest-1-3/ef.inp b/tests/Fist/regtest-1-3/ef.inp index e68efa83bd..19d04c51af 100644 --- a/tests/Fist/regtest-1-3/ef.inp +++ b/tests/Fist/regtest-1-3/ef.inp @@ -9,7 +9,7 @@ ATOM C CHARGE 0 &END CHARGE - + &SPLINE EMAX_SPLINE 3.5 EMAX_ACCURACY 3.5 diff --git a/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp b/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp index 56041cfe43..fde5959cd1 100644 --- a/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp +++ b/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp @@ -186,7 +186,7 @@ TIMESTEP 2.5 TEMPERATURE 300.0 &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-1-3/multipole_charge_dipole.inp b/tests/Fist/regtest-1-3/multipole_charge_dipole.inp index e769a7e56b..229b6e9f1e 100644 --- a/tests/Fist/regtest-1-3/multipole_charge_dipole.inp +++ b/tests/Fist/regtest-1-3/multipole_charge_dipole.inp @@ -44,7 +44,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp index 8770c9657e..af7c9e1fa9 100644 --- a/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp @@ -44,7 +44,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest-1-3/multipole_dipole.inp b/tests/Fist/regtest-1-3/multipole_dipole.inp index d4aa87ad00..5c9a8e7f1b 100644 --- a/tests/Fist/regtest-1-3/multipole_dipole.inp +++ b/tests/Fist/regtest-1-3/multipole_dipole.inp @@ -44,7 +44,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp index 4ca4af09f4..f235b0201f 100644 --- a/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp @@ -44,7 +44,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest-1-3/multipole_quadrupole.inp b/tests/Fist/regtest-1-3/multipole_quadrupole.inp index 457faff344..8d9a63ad57 100644 --- a/tests/Fist/regtest-1-3/multipole_quadrupole.inp +++ b/tests/Fist/regtest-1-3/multipole_quadrupole.inp @@ -44,7 +44,7 @@ &END MM &SUBSYS &CELL - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 &END CELL &COORD O 0.00 0.00 0.00 diff --git a/tests/Fist/regtest-1-4/deca_ala_avg2.inp b/tests/Fist/regtest-1-4/deca_ala_avg2.inp index f2366dae79..42b50bba1a 100644 --- a/tests/Fist/regtest-1-4/deca_ala_avg2.inp +++ b/tests/Fist/regtest-1-4/deca_ala_avg2.inp @@ -40,7 +40,7 @@ STEPS 20 TIMESTEP 2.5 TEMPERATURE 298 - &AVERAGES + &AVERAGES ACQUISITION_START_TIME [fs] 20.0 AVERAGE_COLVAR T &PRINT_AVERAGES diff --git a/tests/Fist/regtest-10/c60_meta_lagr.inp b/tests/Fist/regtest-10/c60_meta_lagr.inp index fca64fc516..79038d2afa 100644 --- a/tests/Fist/regtest-10/c60_meta_lagr.inp +++ b/tests/Fist/regtest-10/c60_meta_lagr.inp @@ -18,12 +18,12 @@ TEMPERATURE 300.0 &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END &ENERGY - &EACH + &EACH MD ${INDEX} &END &END ENERGY @@ -78,7 +78,7 @@ &FORCE_EVAL &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END @@ -91,7 +91,7 @@ &END &NONBONDED &TERSOFF - ATOMS C C + ATOMS C C A 1.3936E3 B 3.467E2 lambda1 3.4879 diff --git a/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp b/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp index 95a9597047..5d811b82df 100644 --- a/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp +++ b/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp @@ -28,12 +28,12 @@ TEMPERATURE 300.0 &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END &ENERGY - &EACH + &EACH MD ${INDEX} &END &END ENERGY @@ -56,7 +56,7 @@ &FORCE_EVAL &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END @@ -69,7 +69,7 @@ &END &NONBONDED &TERSOFF - ATOMS C C + ATOMS C C A 1.3936E3 B 3.467E2 lambda1 3.4879 @@ -110,7 +110,7 @@ &END &PLANE DEF_TYPE VECTOR - NORMAL_VECTOR 0.0 0.0 1.0 + NORMAL_VECTOR 0.0 0.0 1.0 &END &END &END diff --git a/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp b/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp index 0e0005f8c3..bfaac7abe3 100644 --- a/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp +++ b/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp @@ -28,12 +28,12 @@ TEMPERATURE 300.0 &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END &ENERGY - &EACH + &EACH MD ${INDEX} &END &END ENERGY @@ -56,7 +56,7 @@ &FORCE_EVAL &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD ${INDEX} &END &END @@ -69,7 +69,7 @@ &END &NONBONDED &TERSOFF - ATOMS C C + ATOMS C C A 1.3936E3 B 3.467E2 lambda1 3.4879 @@ -106,7 +106,7 @@ &ANGLE_PLANE_PLANE &PLANE DEF_TYPE ATOMS - ATOMS 2 4 5 + ATOMS 2 4 5 &END &PLANE DEF_TYPE ATOMS diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp index 58e7ea4e32..a92b60614b 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp @@ -178,7 +178,7 @@ TIMECON 100. &END &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 &END @@ -195,7 +195,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp index 412e92cbba..cee6184cfb 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp @@ -184,7 +184,7 @@ &DEFINE_REGION # OXYGENS LIST 1 7 13 19 25 31 37 43 49 55 61 67 73 79 85 91 - LIST 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 94 + LIST 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 94 &END &DEFINE_REGION # HYDROGENS @@ -195,7 +195,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp index 5b0cdfacd9..9b69cd2e5c 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp @@ -55,102 +55,102 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 MOL1 - H -3.777 5.331 0.943 MOL1 - H -5.081 4.589 1.176 MOL1 - O -0.083 4.218 0.070 MOL1 - H -0.431 3.397 0.609 MOL1 - H 0.377 3.756 -0.688 MOL1 - O -1.488 2.692 4.125 MOL1 - H -2.465 2.433 3.916 MOL1 - H -1.268 2.145 4.952 MOL1 - O -2.461 -2.548 -6.136 MOL1 - H -1.892 -2.241 -6.921 MOL1 - H -1.970 -3.321 -5.773 MOL1 - O 4.032 0.161 2.183 MOL1 - H 4.272 -0.052 1.232 MOL1 - H 4.044 -0.760 2.641 MOL1 - O 2.950 -3.497 -1.006 MOL1 - H 2.599 -3.901 -0.129 MOL1 - H 3.193 -4.283 -1.533 MOL1 - O -2.890 -4.797 -2.735 MOL1 - H -2.810 -5.706 -2.297 MOL1 - H -2.437 -4.128 -2.039 MOL1 - O -0.553 0.922 -3.731 MOL1 - H -0.163 1.552 -3.085 MOL1 - H -1.376 0.544 -3.469 MOL1 - O 4.179 4.017 4.278 MOL1 - H 3.275 3.832 3.876 MOL1 - H 4.658 4.492 3.572 MOL1 - O 5.739 1.425 3.944 MOL1 - H 5.125 2.066 4.346 MOL1 - H 5.173 1.181 3.097 MOL1 - O 0.988 -0.760 -5.445 MOL1 - H 1.640 -1.372 -4.989 MOL1 - H 0.546 -0.220 -4.762 MOL1 - O -0.748 1.985 1.249 MOL2 - H -0.001 1.490 1.540 MOL2 - H -1.160 2.255 2.109 MOL2 - O 4.127 -0.234 -3.149 MOL2 - H 5.022 -0.436 -3.428 MOL2 - H 3.540 -0.918 -3.601 MOL2 - O -2.473 2.768 -1.395 MOL2 - H -1.533 2.719 -1.214 MOL2 - H -2.702 1.808 -1.479 MOL2 - O -0.124 -2.116 2.404 MOL2 - H 0.612 -2.593 2.010 MOL2 - H 0.265 -1.498 3.089 MOL2 - O 0.728 2.823 -2.190 MOL2 - H 0.646 3.694 -2.685 MOL2 - H 1.688 2.705 -1.947 MOL2 - O 4.256 -5.427 -2.644 MOL2 - H 5.222 -5.046 -2.479 MOL2 - H 4.174 -5.628 -3.593 MOL2 - O -3.178 -0.508 -4.227 MOL2 - H -2.762 -1.221 -4.818 MOL2 - H -3.603 0.073 -4.956 MOL2 - O -1.449 5.300 -4.805 MOL2 - H -1.397 4.470 -5.317 MOL2 - H -2.102 5.091 -4.067 MOL2 - O 3.354 2.192 -1.755 MOL2 - H 3.407 1.433 -2.405 MOL2 - H 3.971 2.958 -2.196 MOL2 - O 1.773 -4.018 1.769 MOL2 - H 1.121 -4.532 1.201 MOL2 - H 1.975 -4.529 2.618 MOL2 - O 1.526 1.384 2.712 MOL3 - H 2.317 1.070 2.251 MOL3 - H 1.353 0.657 3.364 MOL3 - O 2.711 -2.398 -4.253 MOL3 - H 2.202 -3.257 -4.120 MOL3 - H 3.305 -2.610 -5.099 MOL3 - O 6.933 0.093 -1.393 MOL3 - H 6.160 -0.137 -0.795 MOL3 - H 6.748 -0.394 -2.229 MOL3 - O -5.605 -2.549 3.151 MOL3 - H -4.756 -2.503 3.616 MOL3 - H -5.473 -3.187 2.378 MOL3 - O 0.821 -4.406 6.516 MOL3 - H 0.847 -3.675 7.225 MOL3 - H -0.014 -4.240 5.988 MOL3 - O 1.577 3.933 3.762 MOL3 - H 1.221 2.975 3.640 MOL3 - H 1.367 4.126 4.659 MOL3 - O -2.111 -3.741 -0.219 MOL3 - H -1.378 -4.425 -0.036 MOL3 - H -1.825 -2.775 0.003 MOL3 - O 0.926 -1.961 -2.063 MOL3 - H 0.149 -1.821 -1.402 MOL3 - H 1.725 -2.303 -1.536 MOL3 - O 4.531 -1.030 -0.547 MOL3 - H 4.290 -1.980 -0.581 MOL3 - H 4.292 -0.597 -1.390 MOL3 - O -0.740 -1.262 -0.029 MOL3 - H -1.272 -0.422 -0.099 MOL3 - H -0.403 -1.349 0.873 MOL3 - O 3.655 3.021 0.988 MOL3 - H 2.706 3.053 1.282 MOL3 - H 3.542 2.615 0.020 MOL3 + O -4.583 5.333 1.560 MOL1 + H -3.777 5.331 0.943 MOL1 + H -5.081 4.589 1.176 MOL1 + O -0.083 4.218 0.070 MOL1 + H -0.431 3.397 0.609 MOL1 + H 0.377 3.756 -0.688 MOL1 + O -1.488 2.692 4.125 MOL1 + H -2.465 2.433 3.916 MOL1 + H -1.268 2.145 4.952 MOL1 + O -2.461 -2.548 -6.136 MOL1 + H -1.892 -2.241 -6.921 MOL1 + H -1.970 -3.321 -5.773 MOL1 + O 4.032 0.161 2.183 MOL1 + H 4.272 -0.052 1.232 MOL1 + H 4.044 -0.760 2.641 MOL1 + O 2.950 -3.497 -1.006 MOL1 + H 2.599 -3.901 -0.129 MOL1 + H 3.193 -4.283 -1.533 MOL1 + O -2.890 -4.797 -2.735 MOL1 + H -2.810 -5.706 -2.297 MOL1 + H -2.437 -4.128 -2.039 MOL1 + O -0.553 0.922 -3.731 MOL1 + H -0.163 1.552 -3.085 MOL1 + H -1.376 0.544 -3.469 MOL1 + O 4.179 4.017 4.278 MOL1 + H 3.275 3.832 3.876 MOL1 + H 4.658 4.492 3.572 MOL1 + O 5.739 1.425 3.944 MOL1 + H 5.125 2.066 4.346 MOL1 + H 5.173 1.181 3.097 MOL1 + O 0.988 -0.760 -5.445 MOL1 + H 1.640 -1.372 -4.989 MOL1 + H 0.546 -0.220 -4.762 MOL1 + O -0.748 1.985 1.249 MOL2 + H -0.001 1.490 1.540 MOL2 + H -1.160 2.255 2.109 MOL2 + O 4.127 -0.234 -3.149 MOL2 + H 5.022 -0.436 -3.428 MOL2 + H 3.540 -0.918 -3.601 MOL2 + O -2.473 2.768 -1.395 MOL2 + H -1.533 2.719 -1.214 MOL2 + H -2.702 1.808 -1.479 MOL2 + O -0.124 -2.116 2.404 MOL2 + H 0.612 -2.593 2.010 MOL2 + H 0.265 -1.498 3.089 MOL2 + O 0.728 2.823 -2.190 MOL2 + H 0.646 3.694 -2.685 MOL2 + H 1.688 2.705 -1.947 MOL2 + O 4.256 -5.427 -2.644 MOL2 + H 5.222 -5.046 -2.479 MOL2 + H 4.174 -5.628 -3.593 MOL2 + O -3.178 -0.508 -4.227 MOL2 + H -2.762 -1.221 -4.818 MOL2 + H -3.603 0.073 -4.956 MOL2 + O -1.449 5.300 -4.805 MOL2 + H -1.397 4.470 -5.317 MOL2 + H -2.102 5.091 -4.067 MOL2 + O 3.354 2.192 -1.755 MOL2 + H 3.407 1.433 -2.405 MOL2 + H 3.971 2.958 -2.196 MOL2 + O 1.773 -4.018 1.769 MOL2 + H 1.121 -4.532 1.201 MOL2 + H 1.975 -4.529 2.618 MOL2 + O 1.526 1.384 2.712 MOL3 + H 2.317 1.070 2.251 MOL3 + H 1.353 0.657 3.364 MOL3 + O 2.711 -2.398 -4.253 MOL3 + H 2.202 -3.257 -4.120 MOL3 + H 3.305 -2.610 -5.099 MOL3 + O 6.933 0.093 -1.393 MOL3 + H 6.160 -0.137 -0.795 MOL3 + H 6.748 -0.394 -2.229 MOL3 + O -5.605 -2.549 3.151 MOL3 + H -4.756 -2.503 3.616 MOL3 + H -5.473 -3.187 2.378 MOL3 + O 0.821 -4.406 6.516 MOL3 + H 0.847 -3.675 7.225 MOL3 + H -0.014 -4.240 5.988 MOL3 + O 1.577 3.933 3.762 MOL3 + H 1.221 2.975 3.640 MOL3 + H 1.367 4.126 4.659 MOL3 + O -2.111 -3.741 -0.219 MOL3 + H -1.378 -4.425 -0.036 MOL3 + H -1.825 -2.775 0.003 MOL3 + O 0.926 -1.961 -2.063 MOL3 + H 0.149 -1.821 -1.402 MOL3 + H 1.725 -2.303 -1.536 MOL3 + O 4.531 -1.030 -0.547 MOL3 + H 4.290 -1.980 -0.581 MOL3 + H 4.292 -0.597 -1.390 MOL3 + O -0.740 -1.262 -0.029 MOL3 + H -1.272 -0.422 -0.099 MOL3 + H -0.403 -1.349 0.873 MOL3 + O 3.655 3.021 0.988 MOL3 + H 2.706 3.053 1.282 MOL3 + H 3.542 2.615 0.020 MOL3 &END COORD &COLVAR &DISTANCE @@ -189,7 +189,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp index 4f1226ff72..d11567e71b 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp @@ -172,7 +172,7 @@ TIMECON 100. &END &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 &END @@ -183,7 +183,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp index 84886e0b0d..c5cc6badad 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp @@ -173,7 +173,7 @@ TIMECON 100. &END &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 &END @@ -184,7 +184,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp index 4d6e65f70f..bbb7eae957 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp @@ -182,11 +182,11 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 - &EACH + &EACH MD 1 &END &END diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp index 6cda9ecd4c..aec6f93164 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp @@ -183,7 +183,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp index d27531997c..7e09286a8d 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp @@ -181,7 +181,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp index 62f8e9ddd9..517a99e6be 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp @@ -170,7 +170,7 @@ TYPE NOSE &NOSE TIMECON \ -@INCLUDE file0.inc +@INCLUDE file0.inc &END &DEFINE_REGION LIST 1 2 3 \ @@ -186,7 +186,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp index 1db1166407..251efbbac6 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp @@ -172,7 +172,7 @@ TIMECON 100. &END &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 &END @@ -183,7 +183,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp index 7eee436f54..203acafad3 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp @@ -173,7 +173,7 @@ TIMECON 100. &END &DEFINE_REGION - LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 + LIST 1 2 3 7 8 9 13 14 15 19 20 21 25 26 27 LIST 31 32 33 37 38 39 43 44 45 49 50 51 55 56 57 LIST 61 62 63 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 &END @@ -184,7 +184,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp index a830f91a49..c6655831f8 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp @@ -182,7 +182,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp index ee3b6b1d59..d959458a04 100644 --- a/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp +++ b/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp @@ -183,7 +183,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-12/H2O-constr_1_ext.inp b/tests/Fist/regtest-12/H2O-constr_1_ext.inp index c4796581c4..5c80412616 100644 --- a/tests/Fist/regtest-12/H2O-constr_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-constr_1_ext.inp @@ -33,18 +33,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp index 911df88633..c0bc056b4e 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest-2.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest-2.inp @@ -51,7 +51,7 @@ &RESTRAINT K [kcalmol*angstrom^-2] 100.0 &END - &END + &END &END CONSTRAINT &END MOTION &EXT_RESTART diff --git a/tests/Fist/regtest-12/H2O-fixd-rest.inp b/tests/Fist/regtest-12/H2O-fixd-rest.inp index c636e71551..e23303b49e 100644 --- a/tests/Fist/regtest-12/H2O-fixd-rest.inp +++ b/tests/Fist/regtest-12/H2O-fixd-rest.inp @@ -50,7 +50,7 @@ &RESTRAINT K 1.0 &END - &END + &END &END CONSTRAINT &PRINT &RESTART diff --git a/tests/Fist/regtest-12/H2O-restraint_1.inp b/tests/Fist/regtest-12/H2O-restraint_1.inp index c1f9566e3c..eb12d6cc8f 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1.inp @@ -34,18 +34,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp index dc0b272b9e..dae5e0d3c9 100644 --- a/tests/Fist/regtest-12/H2O-restraint_1_ext.inp +++ b/tests/Fist/regtest-12/H2O-restraint_1_ext.inp @@ -33,18 +33,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-12/H2O-restraint_2.inp b/tests/Fist/regtest-12/H2O-restraint_2.inp index c9d38da582..ca16d1804f 100644 --- a/tests/Fist/regtest-12/H2O-restraint_2.inp +++ b/tests/Fist/regtest-12/H2O-restraint_2.inp @@ -35,18 +35,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-3.inp b/tests/Fist/regtest-12/H2OFe-5_75-3.inp index 96df518f5a..22381ab5be 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-3.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-3.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END &FORCE_EVAL METHOD MIXED @@ -24,770 +24,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - 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H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 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7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 12.7777691 14.3622379 - H 6.4331656 12.6518497 13.9650621 - H 5.4150825 12.1662073 15.1458874 - O 14.5776234 5.5571766 11.3602505 - H 15.3528423 5.6298470 11.9877510 - H 13.7392359 5.8277206 11.8334446 - O 7.6997309 14.6161203 5.2513599 - H 6.8189001 14.3701534 5.6558824 - H 7.8760734 14.0342007 4.4574618 - O 12.7691345 7.0950880 6.5329180 - H 13.5477638 6.6186376 6.1245899 - H 12.0434933 6.4369154 6.7335548 - O 13.7848978 12.8438988 10.6756077 - H 14.2196217 11.9436188 10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - 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-4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 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14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 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7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 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4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 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2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H 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-0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - 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5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -2572,7 +2572,7 @@ TEMPERATURE 200.0 &PRINT &ENERGY - &EACH + &EACH MD 1 &END &END @@ -2580,7 +2580,7 @@ &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 100 &END &END @@ -2591,7 +2591,7 @@ &RESTART_HISTORY OFF &END &RESTART - &EACH + &EACH MD 30000 &END &END diff --git a/tests/Fist/regtest-12/H2OFe-5_75-4.inp b/tests/Fist/regtest-12/H2OFe-5_75-4.inp index 479afa06a5..5a556d521a 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-4.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-4.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END &FORCE_EVAL METHOD MIXED @@ -25,770 +25,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 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2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 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1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 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7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -1793,770 +1793,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 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-3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 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11.7824774 + H 12.1021805 11.8686085 12.9106817 + O 9.6808109 14.3973503 9.5891285 + H 9.2520742 14.0023518 8.7766256 + H 9.9084892 13.6677275 10.2339640 + O 8.2208652 9.9713545 7.4038653 + H 8.5910625 9.2373753 7.9732766 + H 8.6601248 9.9503202 6.5057511 + O 11.6095486 9.8950558 6.3376632 + H 11.8780298 8.9438820 6.4899330 + H 12.0111160 10.4726381 7.0483971 + O 12.6792173 6.0321817 13.3768492 + H 13.3787384 5.8798885 14.0750446 + H 11.8909912 5.4450130 13.5610590 + O 9.2079582 9.1610527 12.2993460 + H 8.2719278 9.5118198 12.2708797 + H 9.6033831 9.1914234 11.3813496 + O 9.5645943 6.0703869 12.0667982 + H 9.3570795 7.0468936 12.1248798 + H 9.5882120 5.7911372 11.1068697 + O 5.5241017 12.7777691 14.3622379 + H 6.4331656 12.6518497 13.9650621 + H 5.4150825 12.1662073 15.1458874 + O 14.5776234 5.5571766 11.3602505 + H 15.3528423 5.6298470 11.9877510 + H 13.7392359 5.8277206 11.8334446 + O 7.6997309 14.6161203 5.2513599 + H 6.8189001 14.3701534 5.6558824 + H 7.8760734 14.0342007 4.4574618 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H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -2573,7 +2573,7 @@ TEMPERATURE 200.0 &PRINT &ENERGY - &EACH + &EACH MD 1 &END &END @@ -2592,7 +2592,7 @@ &RESTART_HISTORY OFF &END &RESTART - &EACH + &EACH MD 30000 &END &END diff --git a/tests/Fist/regtest-12/H2OFe-5_75-5.inp b/tests/Fist/regtest-12/H2OFe-5_75-5.inp index 8c575b437f..3b2ff922a3 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-5.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-5.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END &FORCE_EVAL METHOD MIXED @@ -29,770 +29,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 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1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H 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10.1668568 0.4281786 5.4903574 + H 9.3852644 -0.1817439 4.1927452 + O 10.4377747 4.4439344 13.9782896 + H 10.7110186 3.5791492 13.5569992 + H 10.0274038 5.0371451 13.2856874 + O 12.2092972 0.5949942 13.5841322 + H 12.0213270 -0.1300955 12.9216270 + H 11.8360596 0.3372025 14.4753323 + O 9.6027269 -2.8701954 5.5872231 + H 9.1736412 -3.7660389 5.4716778 + H 9.8664074 -2.5090251 4.6927795 + O 4.2017593 0.2374333 10.6032495 + H 3.5012188 -0.3927068 10.9381628 + H 5.1027184 -0.0753395 10.9039927 + O 6.9407606 -3.3997424 12.8252525 + H 7.8927670 -3.7055576 12.8379345 + H 6.6557341 -3.1585443 13.7529297 + O 7.8347015 2.5365939 13.4214668 + H 8.2893505 1.8383847 13.9744577 + H 8.0429525 2.3844121 12.4553022 + O 11.1863594 4.5611110 7.0703359 + H 10.6251230 3.7807238 7.3460369 + H 10.8703861 4.9028096 6.1852350 + O 9.6808100 2.1366735 10.9267702 + H 10.4743671 2.3597240 11.4929123 + H 9.8577757 1.2911261 10.4230509 + O 5.1704950 -0.0537037 4.2831526 + H 5.4855833 0.1935600 5.1994386 + H 4.2114816 0.2094709 4.1781149 + O 6.3588710 -0.9711588 11.9497442 + H 6.5783596 -1.9345045 12.1039867 + H 5.9169908 -0.5953859 12.7643223 + O 12.6443748 1.1336914 8.5599728 + H 13.1764126 0.6532306 9.2571774 + H 12.9696074 2.0762029 8.4831791 + O 5.7784362 1.3096608 6.7265511 + H 5.0428190 1.4309431 7.3930035 + H 6.6471148 1.1893522 7.2070971 + O 9.0890722 2.8643389 7.4058762 + H 8.8168774 1.9090906 7.2900691 + H 8.5016670 3.4485724 6.8458519 + O 13.8238163 3.9195695 7.9745941 + H 12.8882151 4.2386012 7.8233652 + H 14.0013447 3.8609974 8.9569654 + O 9.5816908 -2.5543928 8.1992188 + H 9.5233870 -3.3898771 8.7456322 + H 9.8018026 -2.7898705 7.2525921 + O 10.4102669 9.5389576 9.7340422 + H 10.8866730 10.2153111 9.1722755 + H 10.1947546 8.7361546 9.1781082 + O 13.2036915 7.2455568 9.1903267 + H 14.1200733 6.9468298 9.4567986 + H 13.1584301 7.3350677 8.1953697 + O 12.0721521 8.2292528 11.7030058 + H 12.2815771 7.9087691 10.7791920 + H 12.0140762 7.4462523 12.3223095 + O 11.8247738 12.7566204 12.5439653 + H 12.4236345 13.0046158 11.7824774 + H 12.1021805 11.8686085 12.9106817 + O 9.6808109 14.3973503 9.5891285 + H 9.2520742 14.0023518 8.7766256 + H 9.9084892 13.6677275 10.2339640 + O 8.2208652 9.9713545 7.4038653 + H 8.5910625 9.2373753 7.9732766 + H 8.6601248 9.9503202 6.5057511 + O 11.6095486 9.8950558 6.3376632 + H 11.8780298 8.9438820 6.4899330 + H 12.0111160 10.4726381 7.0483971 + O 12.6792173 6.0321817 13.3768492 + H 13.3787384 5.8798885 14.0750446 + H 11.8909912 5.4450130 13.5610590 + O 9.2079582 9.1610527 12.2993460 + H 8.2719278 9.5118198 12.2708797 + H 9.6033831 9.1914234 11.3813496 + O 9.5645943 6.0703869 12.0667982 + H 9.3570795 7.0468936 12.1248798 + H 9.5882120 5.7911372 11.1068697 + O 5.5241017 12.7777691 14.3622379 + H 6.4331656 12.6518497 13.9650621 + H 5.4150825 12.1662073 15.1458874 + O 14.5776234 5.5571766 11.3602505 + H 15.3528423 5.6298470 11.9877510 + H 13.7392359 5.8277206 11.8334446 + O 7.6997309 14.6161203 5.2513599 + H 6.8189001 14.3701534 5.6558824 + H 7.8760734 14.0342007 4.4574618 + O 12.7691345 7.0950880 6.5329180 + H 13.5477638 6.6186376 6.1245899 + H 12.0434933 6.4369154 6.7335548 + O 13.7848978 12.8438988 10.6756077 + H 14.2196217 11.9436188 10.6982527 + H 14.3757992 13.5109138 11.1293993 + O 9.3114519 10.3049374 4.9725299 + H 10.1668568 10.2931786 5.4903574 + H 9.3852644 9.6832561 4.1927452 + O 10.4377747 14.3089342 13.9782896 + H 10.7110186 13.4441490 13.5569992 + H 10.0274038 14.9021454 13.2856874 + O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -913,770 +913,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 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7.9745941 + H 12.8882151 4.2386012 7.8233652 + H 14.0013447 3.8609974 8.9569654 + O 9.5816908 -2.5543928 8.1992188 + H 9.5233870 -3.3898771 8.7456322 + H 9.8018026 -2.7898705 7.2525921 + O 10.4102669 9.5389576 9.7340422 + H 10.8866730 10.2153111 9.1722755 + H 10.1947546 8.7361546 9.1781082 + O 13.2036915 7.2455568 9.1903267 + H 14.1200733 6.9468298 9.4567986 + H 13.1584301 7.3350677 8.1953697 + O 12.0721521 8.2292528 11.7030058 + H 12.2815771 7.9087691 10.7791920 + H 12.0140762 7.4462523 12.3223095 + O 11.8247738 12.7566204 12.5439653 + H 12.4236345 13.0046158 11.7824774 + H 12.1021805 11.8686085 12.9106817 + O 9.6808109 14.3973503 9.5891285 + H 9.2520742 14.0023518 8.7766256 + H 9.9084892 13.6677275 10.2339640 + O 8.2208652 9.9713545 7.4038653 + H 8.5910625 9.2373753 7.9732766 + H 8.6601248 9.9503202 6.5057511 + O 11.6095486 9.8950558 6.3376632 + H 11.8780298 8.9438820 6.4899330 + H 12.0111160 10.4726381 7.0483971 + O 12.6792173 6.0321817 13.3768492 + H 13.3787384 5.8798885 14.0750446 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O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -1797,770 +1797,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 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&END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-12/H2OFe-5_75-6.inp b/tests/Fist/regtest-12/H2OFe-5_75-6.inp index 2f7810295a..774fb260c1 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-6.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-6.inp @@ -1,6 +1,6 @@ #CPQA DEPENDS H2OFe-5_75-5.inp &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END &FORCE_EVAL METHOD MIXED @@ -30,770 +30,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 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-4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 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H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL @@ -914,770 +914,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 0.4399378 4.9725299 - H 10.1668568 0.4281786 5.4903574 - H 9.3852644 -0.1817439 4.1927452 - O 10.4377747 4.4439344 13.9782896 - H 10.7110186 3.5791492 13.5569992 - H 10.0274038 5.0371451 13.2856874 - O 12.2092972 0.5949942 13.5841322 - H 12.0213270 -0.1300955 12.9216270 - H 11.8360596 0.3372025 14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 8.5910625 9.2373753 7.9732766 - H 8.6601248 9.9503202 6.5057511 - O 11.6095486 9.8950558 6.3376632 - H 11.8780298 8.9438820 6.4899330 - H 12.0111160 10.4726381 7.0483971 - O 12.6792173 6.0321817 13.3768492 - H 13.3787384 5.8798885 14.0750446 - H 11.8909912 5.4450130 13.5610590 - O 9.2079582 9.1610527 12.2993460 - H 8.2719278 9.5118198 12.2708797 - H 9.6033831 9.1914234 11.3813496 - O 9.5645943 6.0703869 12.0667982 - H 9.3570795 7.0468936 12.1248798 - H 9.5882120 5.7911372 11.1068697 - O 5.5241017 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-1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 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10.6982527 - H 14.3757992 13.5109138 11.1293993 - O 9.3114519 10.3049374 4.9725299 - H 10.1668568 10.2931786 5.4903574 - H 9.3852644 9.6832561 4.1927452 - O 10.4377747 14.3089342 13.9782896 - H 10.7110186 13.4441490 13.5569992 - H 10.0274038 14.9021454 13.2856874 - O 12.2092972 10.4599943 13.5841322 - H 12.0213270 9.7349043 12.9216270 - H 11.8360596 10.2022018 14.4753323 - O 9.6027269 6.9948044 5.5872231 - H 9.1736412 6.0989609 5.4716778 - H 9.8664074 7.3559747 4.6927795 - O 4.2017593 10.1024332 10.6032495 - H 3.5012188 9.4722929 10.9381628 - H 5.1027184 9.7896605 10.9039927 - O 6.9407606 6.4652576 12.8252525 - H 7.8927670 6.1594419 12.8379345 - H 6.6557341 6.7064552 13.7529297 - O 7.8347015 12.4015942 13.4214668 - H 8.2893505 11.7033844 13.9744577 - H 8.0429525 12.2494116 12.4553022 - O 11.1863594 14.4261112 7.0703359 - H 10.6251230 13.6457233 7.3460369 - H 10.8703861 14.7678089 6.1852350 - O 9.6808100 12.0016727 10.9267702 - H 10.4743671 12.2247238 11.4929123 - H 9.8577757 11.1561260 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a/tests/Fist/regtest-12/H2OFe-5_75-7.inp b/tests/Fist/regtest-12/H2OFe-5_75-7.inp index 74a535343d..e5b416282b 100644 --- a/tests/Fist/regtest-12/H2OFe-5_75-7.inp +++ b/tests/Fist/regtest-12/H2OFe-5_75-7.inp @@ -1,6 +1,6 @@ #CPQA DEPENDS H2OFe-5_75-6.inp &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 &END &FORCE_EVAL METHOD MIXED @@ -60,770 +60,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H 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1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 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-3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 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10.9039927 + O -2.9242394 6.4652576 12.8252525 + H -1.9722326 6.1594419 12.8379345 + H -3.2092657 6.7064552 13.7529297 + O -2.0302980 12.4015942 13.4214668 + H -1.5756495 11.7033844 13.9744577 + H -1.8220474 12.2494116 12.4553022 + O 1.3213593 14.4261112 7.0703359 + H 0.7601234 13.6457233 7.3460369 + H 1.0053859 14.7678089 6.1852350 + O -0.1841894 12.0016727 10.9267702 + H 0.6093670 12.2247238 11.4929123 + H -0.0072237 11.1561260 10.4230509 + O -4.6945047 9.8112965 4.2831526 + H -4.3794165 10.0585594 5.1994386 + H -5.6535182 10.0744705 4.1781149 + O -3.5061288 8.8938408 11.9497442 + H -3.2866402 7.9304953 12.1039867 + H -3.9480090 9.2696142 12.7643223 + O 2.7793756 10.9986916 8.5599728 + H 3.3114128 10.5182304 9.2571774 + H 3.1046073 11.9412022 8.4831791 + O -4.0865636 11.1746607 6.7265511 + H -4.8221807 11.2959433 7.3930035 + H -3.2178853 11.0543518 7.2070971 + O -0.7759274 12.7293386 7.4058762 + H -1.0481224 11.7740908 7.2900691 + H -1.3633324 13.3135719 6.8458519 + O 3.9588163 13.7845688 7.9745941 + H 3.0232153 14.1036015 7.8233652 + H 4.1363449 13.7259970 8.9569654 + O -0.2833094 7.3106070 8.1992188 + H -0.3416132 6.4751225 8.7456322 + H -0.0631971 7.0751295 7.2525921 + O 10.4102669 -0.3260423 9.7340422 + H 10.8866730 0.3503118 9.1722755 + H 10.1947546 -1.1288455 9.1781082 + O 13.2036915 -2.6194429 9.1903267 + H 14.1200733 -2.9181702 9.4567986 + H 13.1584301 -2.5299318 8.1953697 + O 12.0721521 -1.6357466 11.7030058 + H 12.2815771 -1.9562308 10.7791920 + H 12.0140762 -2.4187474 12.3223095 + O 11.8247738 2.8916209 12.5439653 + H 12.4236345 3.1396165 11.7824774 + H 12.1021805 2.0036089 12.9106817 + O 9.6808109 4.5323505 9.5891285 + H 9.2520742 4.1373515 8.7766256 + H 9.9084892 3.8027275 10.2339640 + O 8.2208652 0.1063547 7.4038653 + H 8.5910625 -0.6276242 7.9732766 + H 8.6601248 0.0853202 6.5057511 + O 11.6095486 0.0300564 6.3376632 + H 11.8780298 -0.9211178 6.4899330 + H 12.0111160 0.6076388 7.0483971 + O 12.6792173 -3.8328180 13.3768492 + H 13.3787384 -3.9851115 14.0750446 + H 11.8909912 -4.4199867 13.5610590 + O 9.2079582 -0.7039469 12.2993460 + H 8.2719278 -0.3531801 12.2708797 + H 9.6033831 -0.6735763 11.3813496 + O 9.5645943 -3.7946129 12.0667982 + H 9.3570795 -2.8181062 12.1248798 + H 9.5882120 -4.0738626 11.1068697 + O 5.5241017 2.9127693 14.3622379 + H 6.4331656 2.7868502 13.9650621 + H 5.4150825 2.3012078 15.1458874 + O 14.5776234 -4.3078232 11.3602505 + H 15.3528423 -4.2351527 11.9877510 + H 13.7392359 -4.0372791 11.8334446 + O 7.6997309 4.7511206 5.2513599 + H 6.8189001 4.5051541 5.6558824 + H 7.8760734 4.1692009 4.4574618 + O 12.7691345 -2.7699120 6.5329180 + H 13.5477638 -3.2463622 6.1245899 + H 12.0434933 -3.4280844 6.7335548 + O 13.7848978 2.9788985 10.6756077 + H 14.2196217 2.0786192 10.6982527 + H 14.3757992 3.6459136 11.1293993 + O 4.5117450 -4.7073016 5.4462047 + H 4.3159986 -4.9908967 6.3849583 + H 4.6956153 -5.5146761 4.8855457 + O 9.3114519 0.4399378 4.9725299 + H 10.1668568 0.4281786 5.4903574 + H 9.3852644 -0.1817439 4.1927452 + O 10.4377747 4.4439344 13.9782896 + H 10.7110186 3.5791492 13.5569992 + H 10.0274038 5.0371451 13.2856874 + O 12.2092972 0.5949942 13.5841322 + H 12.0213270 -0.1300955 12.9216270 + H 11.8360596 0.3372025 14.4753323 + O 9.6027269 -2.8701954 5.5872231 + H 9.1736412 -3.7660389 5.4716778 + H 9.8664074 -2.5090251 4.6927795 + O 4.2017593 0.2374333 10.6032495 + H 3.5012188 -0.3927068 10.9381628 + H 5.1027184 -0.0753395 10.9039927 + O 6.9407606 -3.3997424 12.8252525 + H 7.8927670 -3.7055576 12.8379345 + H 6.6557341 -3.1585443 13.7529297 + O 7.8347015 2.5365939 13.4214668 + H 8.2893505 1.8383847 13.9744577 + H 8.0429525 2.3844121 12.4553022 + O 11.1863594 4.5611110 7.0703359 + H 10.6251230 3.7807238 7.3460369 + H 10.8703861 4.9028096 6.1852350 + O 9.6808100 2.1366735 10.9267702 + H 10.4743671 2.3597240 11.4929123 + H 9.8577757 1.2911261 10.4230509 + O 5.1704950 -0.0537037 4.2831526 + H 5.4855833 0.1935600 5.1994386 + H 4.2114816 0.2094709 4.1781149 + O 6.3588710 -0.9711588 11.9497442 + H 6.5783596 -1.9345045 12.1039867 + H 5.9169908 -0.5953859 12.7643223 + O 12.6443748 1.1336914 8.5599728 + H 13.1764126 0.6532306 9.2571774 + H 12.9696074 2.0762029 8.4831791 + O 5.7784362 1.3096608 6.7265511 + H 5.0428190 1.4309431 7.3930035 + H 6.6471148 1.1893522 7.2070971 + O 9.0890722 2.8643389 7.4058762 + H 8.8168774 1.9090906 7.2900691 + H 8.5016670 3.4485724 6.8458519 + O 13.8238163 3.9195695 7.9745941 + H 12.8882151 4.2386012 7.8233652 + H 14.0013447 3.8609974 8.9569654 + O 9.5816908 -2.5543928 8.1992188 + H 9.5233870 -3.3898771 8.7456322 + H 9.8018026 -2.7898705 7.2525921 + O 10.4102669 9.5389576 9.7340422 + H 10.8866730 10.2153111 9.1722755 + H 10.1947546 8.7361546 9.1781082 + O 13.2036915 7.2455568 9.1903267 + H 14.1200733 6.9468298 9.4567986 + H 13.1584301 7.3350677 8.1953697 + O 12.0721521 8.2292528 11.7030058 + H 12.2815771 7.9087691 10.7791920 + H 12.0140762 7.4462523 12.3223095 + O 11.8247738 12.7566204 12.5439653 + H 12.4236345 13.0046158 11.7824774 + H 12.1021805 11.8686085 12.9106817 + O 9.6808109 14.3973503 9.5891285 + H 9.2520742 14.0023518 8.7766256 + H 9.9084892 13.6677275 10.2339640 + O 8.2208652 9.9713545 7.4038653 + H 8.5910625 9.2373753 7.9732766 + H 8.6601248 9.9503202 6.5057511 + O 11.6095486 9.8950558 6.3376632 + H 11.8780298 8.9438820 6.4899330 + H 12.0111160 10.4726381 7.0483971 + O 12.6792173 6.0321817 13.3768492 + H 13.3787384 5.8798885 14.0750446 + H 11.8909912 5.4450130 13.5610590 + O 9.2079582 9.1610527 12.2993460 + H 8.2719278 9.5118198 12.2708797 + H 9.6033831 9.1914234 11.3813496 + O 9.5645943 6.0703869 12.0667982 + H 9.3570795 7.0468936 12.1248798 + H 9.5882120 5.7911372 11.1068697 + O 5.5241017 12.7777691 14.3622379 + H 6.4331656 12.6518497 13.9650621 + H 5.4150825 12.1662073 15.1458874 + O 14.5776234 5.5571766 11.3602505 + H 15.3528423 5.6298470 11.9877510 + H 13.7392359 5.8277206 11.8334446 + O 7.6997309 14.6161203 5.2513599 + H 6.8189001 14.3701534 5.6558824 + H 7.8760734 14.0342007 4.4574618 + O 12.7691345 7.0950880 6.5329180 + H 13.5477638 6.6186376 6.1245899 + H 12.0434933 6.4369154 6.7335548 + O 13.7848978 12.8438988 10.6756077 + H 14.2196217 11.9436188 10.6982527 + H 14.3757992 13.5109138 11.1293993 + O 9.3114519 10.3049374 4.9725299 + H 10.1668568 10.2931786 5.4903574 + H 9.3852644 9.6832561 4.1927452 + O 10.4377747 14.3089342 13.9782896 + H 10.7110186 13.4441490 13.5569992 + H 10.0274038 14.9021454 13.2856874 + O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-12/acn-3.inp b/tests/Fist/regtest-12/acn-3.inp index e3bab2b5e4..7ae6a95d0f 100644 --- a/tests/Fist/regtest-12/acn-3.inp +++ b/tests/Fist/regtest-12/acn-3.inp @@ -2,7 +2,7 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot + PARM_FILE_NAME ../sample_pot/acn.pot PARMTYPE CHM &CHARGE ATOM CT diff --git a/tests/Fist/regtest-12/ch4legendre.inp b/tests/Fist/regtest-12/ch4legendre.inp index de2c90ea6f..4ac1c34339 100644 --- a/tests/Fist/regtest-12/ch4legendre.inp +++ b/tests/Fist/regtest-12/ch4legendre.inp @@ -10,7 +10,7 @@ &BEND ATOMS H C H K 1.0 - KIND LEGENDRE + KIND LEGENDRE LEGENDRE 0.0177254 0.0228137 0.0315748 8.10304e-05 0.00701695 0.00012197 0.00306851 0.000172612 0.00165041 0.000217677 0.000961433 0.000262085 0.000563332 0.00030562 0.000304908 4.72948e-08 0.000122236 -8.2971e-08 -1.5505e-05 0.000430085 -0.000124497 THETA0 2.00 &END BEND @@ -24,7 +24,7 @@ ATOM C CHARGE 0.0 &END CHARGE - &CHARGE + &CHARGE ATOM H CHARGE 0.0 &END CHARGE diff --git a/tests/Fist/regtest-12/interface-2.inp b/tests/Fist/regtest-12/interface-2.inp index aed9d01650..fec4f3e5e6 100644 --- a/tests/Fist/regtest-12/interface-2.inp +++ b/tests/Fist/regtest-12/interface-2.inp @@ -13,7 +13,7 @@ &END &CHARGE ATOM YC -CHARGE 0.48 +CHARGE 0.48 &END CHARGE &CHARGE ATOM I1 @@ -21,15 +21,15 @@ CHARGE -1.0 &END CHARGE &CHARGE ATOM CT -CHARGE -0.48 +CHARGE -0.48 &END CHARGE &CHARGE ATOM YN -CHARGE -0.531 +CHARGE -0.531 &END CHARGE &CHARGE ATOM HC -CHARGE 0.177 +CHARGE 0.177 &END CHARGE &CHARGE ATOM TI @@ -145,7 +145,7 @@ CHARGE -1.04121 &END ! CONNECTIVITY PSF ! CONN_FILE topology.psf - &END + &END &CELL ABC 22.692 20.4539964 40.16 &END CELL @@ -159,7 +159,7 @@ HC -9.136765 -9.758293 7.252505 ACN HC -9.790688 -8.318348 6.329801 ACN HC -10.40202 -8.723755 7.938682 ACN &END COORD - &KIND TI + &KIND TI ELEMENT Ti &END KIND &KIND I1 diff --git a/tests/Fist/regtest-12/interface.inp b/tests/Fist/regtest-12/interface.inp index 0b87028283..9ba7727f4d 100644 --- a/tests/Fist/regtest-12/interface.inp +++ b/tests/Fist/regtest-12/interface.inp @@ -13,7 +13,7 @@ &END &CHARGE ATOM YC -CHARGE 0.48 +CHARGE 0.48 &END CHARGE &CHARGE ATOM I1 @@ -21,15 +21,15 @@ CHARGE -1.0 &END CHARGE &CHARGE ATOM CT -CHARGE -0.48 +CHARGE -0.48 &END CHARGE &CHARGE ATOM YN -CHARGE -0.531 +CHARGE -0.531 &END CHARGE &CHARGE ATOM HC -CHARGE 0.177 +CHARGE 0.177 &END CHARGE &CHARGE ATOM TI @@ -145,7 +145,7 @@ CHARGE -1.04121 &END ! CONNECTIVITY PSF ! CONN_FILE topology.psf - &END + &END &CELL ABC 22.692 20.4539964 40.16 &END CELL @@ -159,7 +159,7 @@ HC -9.136765 -9.758293 7.252505 ACN HC -9.790688 -8.318348 6.329801 ACN HC -10.40202 -8.723755 7.938682 ACN &END COORD - &KIND TI + &KIND TI ELEMENT Ti &END KIND &KIND I1 diff --git a/tests/Fist/regtest-12/mfi.inp b/tests/Fist/regtest-12/mfi.inp index d3adba89a2..b2fd67c379 100644 --- a/tests/Fist/regtest-12/mfi.inp +++ b/tests/Fist/regtest-12/mfi.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 0.0 @@ -35,7 +35,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 0.0 VARIABLES r &END GENPOT @@ -51,7 +51,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD GMAX 25 diff --git a/tests/Fist/regtest-12/mfi_geo.inp b/tests/Fist/regtest-12/mfi_geo.inp index 55189887cf..cce944e18a 100644 --- a/tests/Fist/regtest-12/mfi_geo.inp +++ b/tests/Fist/regtest-12/mfi_geo.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 0.0 @@ -35,7 +35,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 0.0 VARIABLES r &END GENPOT @@ -51,7 +51,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD GMAX 25 diff --git a/tests/Fist/regtest-12/mfi_geo2.inp b/tests/Fist/regtest-12/mfi_geo2.inp index 2b9e83a118..93569ccec3 100644 --- a/tests/Fist/regtest-12/mfi_geo2.inp +++ b/tests/Fist/regtest-12/mfi_geo2.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 0.0 @@ -35,7 +35,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 0.0 VARIABLES r &END GENPOT @@ -51,7 +51,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD GMAX 25 diff --git a/tests/Fist/regtest-12/mfi_geo3.inp b/tests/Fist/regtest-12/mfi_geo3.inp index a31ef39930..d6bdf4af4d 100644 --- a/tests/Fist/regtest-12/mfi_geo3.inp +++ b/tests/Fist/regtest-12/mfi_geo3.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 0.0 @@ -35,7 +35,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 0.0 VARIABLES r &END GENPOT @@ -51,7 +51,7 @@ &END GENPOT &END NONBONDED &END FORCEFIELD - + &POISSON &EWALD GMAX 25 diff --git a/tests/Fist/regtest-12/test_pair.inp b/tests/Fist/regtest-12/test_pair.inp index 911c4d23fb..7931b5e578 100644 --- a/tests/Fist/regtest-12/test_pair.inp +++ b/tests/Fist/regtest-12/test_pair.inp @@ -14,14 +14,14 @@ K 0.0 R0 1.0 &END BOND - + &BEND ATOMS H O O KIND HARMONIC K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM O CHARGE 0.0 @@ -37,12 +37,12 @@ &END SPLINE &NONBONDED &GENPOT - atoms H H + atoms H H FUNCTION 0.0/r VARIABLES r &END GENPOT &GENPOT - atoms O H + atoms O H FUNCTION 0.0*r VARIABLES r &END GENPOT @@ -54,12 +54,12 @@ &END NONBONDED &NONBONDED14 &GENPOT - atoms H H + atoms H H FUNCTION -1/r VARIABLES r &END GENPOT &GENPOT - atoms O H + atoms O H FUNCTION 0.0*r VARIABLES r &END GENPOT diff --git a/tests/Fist/regtest-12/test_ub1.inp b/tests/Fist/regtest-12/test_ub1.inp index 0c705eb326..6a95da6220 100644 --- a/tests/Fist/regtest-12/test_ub1.inp +++ b/tests/Fist/regtest-12/test_ub1.inp @@ -14,7 +14,7 @@ K 0.0 R0 1.0 &END BOND - + &BEND ATOMS H O O KIND HARMONIC @@ -25,7 +25,7 @@ R0 2.0 &END UB &END BEND - + &CHARGE ATOM O CHARGE 0.0 @@ -36,12 +36,12 @@ &END CHARGE &NONBONDED &GENPOT - atoms H H + atoms H H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O H + atoms O H FUNCTION 0.0*r VARIABLES r &END GENPOT @@ -69,7 +69,7 @@ &GENERATE CREATE_MOLECULES T &END GENERATE - EXCLUDE_VDW 1-3 + EXCLUDE_VDW 1-3 &END TOPOLOGY &PRINT &TOPOLOGY_INFO diff --git a/tests/Fist/regtest-12/test_ub2.inp b/tests/Fist/regtest-12/test_ub2.inp index 601d7859b9..b3d923b467 100644 --- a/tests/Fist/regtest-12/test_ub2.inp +++ b/tests/Fist/regtest-12/test_ub2.inp @@ -14,7 +14,7 @@ K 0.0 R0 1.0 &END BOND - + &BEND ATOMS H O O KIND HARMONIC @@ -26,7 +26,7 @@ R0 2.0 &END UB &END BEND - + &CHARGE ATOM O CHARGE 0.0 @@ -37,12 +37,12 @@ &END CHARGE &NONBONDED &GENPOT - atoms H H + atoms H H FUNCTION 0.0*r VARIABLES r &END GENPOT &GENPOT - atoms O H + atoms O H FUNCTION 0.0*r VARIABLES r &END GENPOT @@ -70,7 +70,7 @@ &GENERATE CREATE_MOLECULES T &END GENERATE - EXCLUDE_VDW 1-3 + EXCLUDE_VDW 1-3 &END TOPOLOGY &PRINT &TOPOLOGY_INFO diff --git a/tests/Fist/regtest-12/water_3_dist_2.inp b/tests/Fist/regtest-12/water_3_dist_2.inp index df3e0d1471..3a02285c66 100644 --- a/tests/Fist/regtest-12/water_3_dist_2.inp +++ b/tests/Fist/regtest-12/water_3_dist_2.inp @@ -23,9 +23,9 @@ &END MM &SUBSYS &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 +OT -0.757 -5.616 -7.101 WAT1 +HT -1.206 -5.714 -6.262 WAT1 +HT 0.024 -5.102 -6.896 WAT1 OT -11.317 -2.629 -9.689 WAT2 HT -11.021 -3.080 -10.480 WAT2 HT -10.511 -2.355 -9.252 WAT2 diff --git a/tests/Fist/regtest-12/water_3_dist_2_restr.inp b/tests/Fist/regtest-12/water_3_dist_2_restr.inp index 353633641f..5b68724df9 100644 --- a/tests/Fist/regtest-12/water_3_dist_2_restr.inp +++ b/tests/Fist/regtest-12/water_3_dist_2_restr.inp @@ -23,9 +23,9 @@ &END MM &SUBSYS &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 +OT -0.757 -5.616 -7.101 WAT1 +HT -1.206 -5.714 -6.262 WAT1 +HT 0.024 -5.102 -6.896 WAT1 OT -11.317 -2.629 -9.689 WAT2 HT -11.021 -3.080 -10.480 WAT2 HT -10.511 -2.355 -9.252 WAT2 diff --git a/tests/Fist/regtest-12/water_3_dist_3.inp b/tests/Fist/regtest-12/water_3_dist_3.inp index 1c79baa88b..3e9c3fbad8 100644 --- a/tests/Fist/regtest-12/water_3_dist_3.inp +++ b/tests/Fist/regtest-12/water_3_dist_3.inp @@ -23,9 +23,9 @@ &END MM &SUBSYS &COORD -OT -0.757 -5.616 -7.101 WAT1 -HT -1.206 -5.714 -6.262 WAT1 -HT 0.024 -5.102 -6.896 WAT1 +OT -0.757 -5.616 -7.101 WAT1 +HT -1.206 -5.714 -6.262 WAT1 +HT 0.024 -5.102 -6.896 WAT1 OT -11.317 -2.629 -9.689 WAT2 HT -11.021 -3.080 -10.480 WAT2 HT -10.511 -2.355 -9.252 WAT2 diff --git a/tests/Fist/regtest-13/pc-222.inp b/tests/Fist/regtest-13/pc-222.inp index c3f3a02c0d..9e5d38c6c2 100644 --- a/tests/Fist/regtest-13/pc-222.inp +++ b/tests/Fist/regtest-13/pc-222.inp @@ -2,11 +2,11 @@ METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.8333333 SHIFT_CUTOFF .FALSE. PARM_FILE_NAME ../sample_top/pc.top - PARMTYPE AMBER + PARMTYPE AMBER &SPLINE EMAX_SPLINE 1.0 &END @@ -60,7 +60,7 @@ &END &END MD &PRINT - &RESTART + &RESTART &EACH MD 100 &END diff --git a/tests/Fist/regtest-14/11_exvdw_11_exei.inp b/tests/Fist/regtest-14/11_exvdw_11_exei.inp index 476edec936..32a693cb33 100644 --- a/tests/Fist/regtest-14/11_exvdw_11_exei.inp +++ b/tests/Fist/regtest-14/11_exvdw_11_exei.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-1 EXCLUDE_EI 1-1 &EXCLUDE_VDW_LIST @@ -104,10 +104,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -115,36 +115,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/11_exvdw_12_exei.inp b/tests/Fist/regtest-14/11_exvdw_12_exei.inp index 58bd81ba42..68e82c90b3 100644 --- a/tests/Fist/regtest-14/11_exvdw_12_exei.inp +++ b/tests/Fist/regtest-14/11_exvdw_12_exei.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-1 EXCLUDE_EI 1-2 &END TOPOLOGY @@ -100,10 +100,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -111,36 +111,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei.inp b/tests/Fist/regtest-14/12_exvdw_12_exei.inp index d70f99d75c..f0a71b9b77 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-2 EXCLUDE_EI 1-2 &END TOPOLOGY @@ -100,10 +100,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -111,36 +111,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp index 0e9999831e..550e53f631 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-2 EXCLUDE_EI 1-2 &EXCLUDE_VDW_LIST @@ -105,10 +105,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -116,36 +116,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp index 0ee2108c7f..215d6fbc1c 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_1_check.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-2 EXCLUDE_EI 1-1 &END TOPOLOGY @@ -100,10 +100,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -111,36 +111,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp index 8564c10177..98b83d91e6 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-2 EXCLUDE_EI 1-2 &EXCLUDE_VDW_LIST @@ -105,10 +105,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -116,36 +116,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp index fabc6e3880..9b3d7d6a37 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_2_c.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-1 EXCLUDE_EI 1-2 &EXCLUDE_EI_LIST @@ -103,10 +103,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -114,36 +114,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp b/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp index 2592c8ff5a..6cb1f2f3f3 100644 --- a/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp +++ b/tests/Fist/regtest-14/12_exvdw_12_exei_list_empty.inp @@ -2,13 +2,13 @@ METHOD FIST # STRESS_TENSOR ANALYTICAL &MM - &PRINT + &PRINT &FF_INFO ON &END FF_INFO &END PRINT &FORCEFIELD - &CHARGE - ATOM Si + &CHARGE + ATOM Si CHARGE +4.0 &END CHARGE &BOND @@ -19,70 +19,70 @@ # Just a fake bond term &END BOND &BEND - ATOMS O Si O - K 0.07707 + ATOMS O Si O + K 0.07707 KIND HARMONIC THETA0 1.91061 - ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 + ## Si-O-Si 0.07707 1.91061 0.0-1.8/0.0-1.8/0.0-3.2 &END BEND ############################## shells ################3 &SHELL O MAX_DISTANCE 0.1 - CORE_CHARGE 0.87 + CORE_CHARGE 0.87 MASS_FRACTION 0.2 SHELL_CHARGE -2.87 - SPRING [eV*angstrom^-2] 74.92 + SPRING [eV*angstrom^-2] 74.92 &END SHELL &NONBONDED &WILLIAMS ATOMS Si O - A [eV] 1283.90700 - B [angstrom^-1] 3.11993 + A [eV] 1283.90700 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 10.66158 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ## Si-O 1283.90700 3.11993 10.66158 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ## Si-O 1283.90700 3.11993 10.66158 &END WILLIAMS - &WILLIAMS + &WILLIAMS ATOMS O O - A [eV] 22764.00000 - B [angstrom^-1] 3.11993 + A [eV] 22764.00000 + B [angstrom^-1] 3.11993 C [eV*angstrom^6] 27.87900 RCUT 12.0 - ##V(r) = A*EXP(-B*r) - C / r^6 . - ##Osi-Osi 22764.00000 3.11993 27.87900 + ##V(r) = A*EXP(-B*r) - C / r^6 . + ##Osi-Osi 22764.00000 3.11993 27.87900 &END WILLIAMS &LENNARD-JONES ATOMS Si Si EPSILON 0.0 RCUT 1.0 SIGMA 3.12619 - ## Lennard-Jones e rho(A) - ## Ow-Ow 131.00029 3.12619 0.0-12.0 + ## Lennard-Jones e rho(A) + ## Ow-Ow 131.00029 3.12619 0.0-12.0 &END LENNARD-JONES &END NONBONDED &SPLINE - EMAX_SPLINE 1000.0 + EMAX_SPLINE 1000.0 &END SPLINE &END FORCEFIELD &POISSON &EWALD EWALD_TYPE spme ALPHA .35 - GMAX 20 + GMAX 20 O_SPLINE 6 &END EWALD &END POISSON &END MM &SUBSYS &CELL - ABC 10 10 10 + ABC 10 10 10 &END CELL &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/sio2.xyz - COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/sio2.xyz + COORDINATE XYZ CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/sio2.psf + CONN_FILE_NAME ../sample_psf/sio2.psf EXCLUDE_VDW 1-2 EXCLUDE_EI 1-2 &EXCLUDE_VDW_LIST @@ -104,10 +104,10 @@ &END GLOBAL &MOTION &MD - ENSEMBLE NVT - STEPS 1000 - TIMESTEP 0.1 - TEMPERATURE 300.0 + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.1 + TEMPERATURE 300.0 &SHELL TEMPERATURE 25.0 TEMP_TOL 25.0 @@ -115,36 +115,36 @@ &THERMOSTAT REGION MOLECULE TYPE NOSE - &NOSE + &NOSE LENGTH 3 - YOSHIDA 3 - TIMECON 5 - MTS 2 - &END NOSE + YOSHIDA 3 + TIMECON 5 + MTS 2 + &END NOSE &END THERMOSTAT &BAROSTAT - PRESSURE 1.0 - TIMECON 1000 - &END BAROSTAT + PRESSURE 1.0 + TIMECON 1000 + &END BAROSTAT &PRINT &PROGRAM_RUN_INFO &EACH MD 5 - &END EACH + &END EACH &END PROGRAM_RUN_INFO &ENERGY &EACH MD 5 - &END EACH + &END EACH &END ENERGY &END PRINT &END MD &PRINT &TRAJECTORY - &EACH + &EACH MD 1 GEO_OPT 1 - &END EACH + &END EACH &END TRAJECTORY &VELOCITIES OFF &END VELOCITIES diff --git a/tests/Fist/regtest-14/H2O-1-fues.inp b/tests/Fist/regtest-14/H2O-1-fues.inp index 7b74825bb6..0556007b9a 100644 --- a/tests/Fist/regtest-14/H2O-1-fues.inp +++ b/tests/Fist/regtest-14/H2O-1-fues.inp @@ -10,7 +10,7 @@ &BOND ATOMS O H KIND FUES - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-14/argon-gle.inp b/tests/Fist/regtest-14/argon-gle.inp index 5e04daee57..be77c04bfd 100644 --- a/tests/Fist/regtest-14/argon-gle.inp +++ b/tests/Fist/regtest-14/argon-gle.inp @@ -155,11 +155,11 @@ TYPE GLE &GLE NDIM 5 - A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 - A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 - A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 - A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 - A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 + A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 + A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 + A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 + A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 + A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 &END GLE &END &END MD diff --git a/tests/Fist/regtest-14/argon-gle_r.inp b/tests/Fist/regtest-14/argon-gle_r.inp index 8358698d80..285c89404b 100644 --- a/tests/Fist/regtest-14/argon-gle_r.inp +++ b/tests/Fist/regtest-14/argon-gle_r.inp @@ -156,11 +156,11 @@ TYPE GLE &GLE NDIM 5 - A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 - A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 - A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 - A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 - A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 + A_LIST 1.942940366e-01 2.257916170e-01 2.349944324e-02 3.331745378e-03 -4.683067604e-04 + A_LIST 2.257916010e-01 3.040733491e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 + A_LIST 2.349904742e-02 -0.000000000e+00 2.631233917e-02 0.000000000e+00 0.000000000e+00 + A_LIST 3.331376441e-03 0.000000000e+00 0.000000000e+00 2.632754728e-03 0.000000000e+00 + A_LIST -4.705008037e-04 0.000000000e+00 0.000000000e+00 -0.000000000e+00 2.330408659e-04 &END GLE &END &END MD diff --git a/tests/Fist/regtest-14/imp_test_11.inp b/tests/Fist/regtest-14/imp_test_11.inp index 892b479656..3bccc707a8 100644 --- a/tests/Fist/regtest-14/imp_test_11.inp +++ b/tests/Fist/regtest-14/imp_test_11.inp @@ -106,7 +106,7 @@ EPSILON [au_e] 0.0 &END LENNARD-JONES &END NONBONDED - &NONBONDED14 + &NONBONDED14 &LENNARD-JONES ATOMS C C SIGMA [au_l] 1.0 @@ -157,7 +157,7 @@ SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 &END LENNARD-JONES - &END NONBONDED14 + &END NONBONDED14 &END FORCEFIELD &POISSON PERIODIC none diff --git a/tests/Fist/regtest-14/imp_test_12.inp b/tests/Fist/regtest-14/imp_test_12.inp index 34739b50b0..47027b4108 100644 --- a/tests/Fist/regtest-14/imp_test_12.inp +++ b/tests/Fist/regtest-14/imp_test_12.inp @@ -106,7 +106,7 @@ EPSILON [au_e] 0.0 &END LENNARD-JONES &END NONBONDED - &NONBONDED14 + &NONBONDED14 &LENNARD-JONES ATOMS C C SIGMA [au_l] 1.0 @@ -157,7 +157,7 @@ SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 &END LENNARD-JONES - &END NONBONDED14 + &END NONBONDED14 &END FORCEFIELD &POISSON PERIODIC none diff --git a/tests/Fist/regtest-14/imp_test_21.inp b/tests/Fist/regtest-14/imp_test_21.inp index 5ab2396047..e4db018962 100644 --- a/tests/Fist/regtest-14/imp_test_21.inp +++ b/tests/Fist/regtest-14/imp_test_21.inp @@ -106,7 +106,7 @@ EPSILON [au_e] 0.0 &END LENNARD-JONES &END NONBONDED - &NONBONDED14 + &NONBONDED14 &LENNARD-JONES ATOMS C C SIGMA [au_l] 1.0 @@ -157,7 +157,7 @@ SIGMA [au_l] 1.0 EPSILON [au_e] 0.0 &END LENNARD-JONES - &END NONBONDED14 + &END NONBONDED14 &END FORCEFIELD &POISSON PERIODIC none diff --git a/tests/Fist/regtest-14/imp_test_22.inp b/tests/Fist/regtest-14/imp_test_22.inp index 9b5f70c9c4..a107eb3027 100644 --- a/tests/Fist/regtest-14/imp_test_22.inp +++ b/tests/Fist/regtest-14/imp_test_22.inp @@ -106,7 +106,7 @@ EPSILON [au_e] 0.0 &END LENNARD-JONES &END NONBONDED - &NONBONDED14 + &NONBONDED14 &LENNARD-JONES ATOMS C C SIGMA [au_l] 1.0 diff --git a/tests/Fist/regtest-14/lamol.inp b/tests/Fist/regtest-14/lamol.inp index b55a82d6bb..bfd101b444 100644 --- a/tests/Fist/regtest-14/lamol.inp +++ b/tests/Fist/regtest-14/lamol.inp @@ -2,11 +2,11 @@ METHOD FIST &MM &FORCEFIELD - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.8333333 SHIFT_CUTOFF .FALSE. PARM_FILE_NAME ../sample_top/lamol.top - PARMTYPE AMBER + PARMTYPE AMBER &SPLINE EMAX_SPLINE 1.0 &END @@ -67,7 +67,7 @@ &END &END MD &PRINT - &RESTART + &RESTART &EACH MD 100 &END diff --git a/tests/Fist/regtest-14/opbend_test.inp b/tests/Fist/regtest-14/opbend_test.inp index 5b2264041a..babe969db4 100644 --- a/tests/Fist/regtest-14/opbend_test.inp +++ b/tests/Fist/regtest-14/opbend_test.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD FIST &MM - &FORCEFIELD + &FORCEFIELD &BOND ATOMS C H K [au_e*au_l^-2] 0.0 @@ -90,7 +90,7 @@ EPSILON [au_e] 0.0 &END LENNARD-JONES &END NONBONDED - &NONBONDED14 + &NONBONDED14 &LENNARD-JONES ATOMS C C SIGMA [au_l] 1.0 @@ -172,7 +172,7 @@ RUN_TYPE DEBUG PRINT_LEVEL DEBUG &END GLOBAL -&DEBUG +&DEBUG DX 0.001 DEBUG_STRESS_TENSOR F &END diff --git a/tests/Fist/regtest-14/water_mm3.inp b/tests/Fist/regtest-14/water_mm3.inp index 4d2ee195a4..30ff9ea51f 100644 --- a/tests/Fist/regtest-14/water_mm3.inp +++ b/tests/Fist/regtest-14/water_mm3.inp @@ -23,7 +23,7 @@ R012 [au_l] 1.81111424 R032 [au_l] 1.81111424 KBS12 [au_e*au_l^-1*rad^-1] 0.3 - KBS32 [au_e*au_l^-1*rad^-1] 0.3 + KBS32 [au_e*au_l^-1*rad^-1] 0.3 &END BEND &NONBONDED &LENNARD-JONES @@ -40,7 +40,7 @@ ATOMS O O SIGMA [au_l] 1 EPSILON [au_e] 0 - &END LENNARD-JONES + &END LENNARD-JONES &END NONBONDED &END FORCEFIELD &POISSON diff --git a/tests/Fist/regtest-15/fixed_points.inp b/tests/Fist/regtest-15/fixed_points.inp index ea94b02b34..a46473e0f3 100644 --- a/tests/Fist/regtest-15/fixed_points.inp +++ b/tests/Fist/regtest-15/fixed_points.inp @@ -1,12 +1,12 @@ -@SET PRM01 0.1 -@SET PRM02 0.2 -@SET PRM03 0.3 -@SET PRM04 0.4 -@SET PRM05 0.5 -@SET PRM06 0.6 -@SET PRM07 0.7 -@SET PRM08 0.8 -@SET PRM09 0.9 +@SET PRM01 0.1 +@SET PRM02 0.2 +@SET PRM03 0.3 +@SET PRM04 0.4 +@SET PRM05 0.5 +@SET PRM06 0.6 +@SET PRM07 0.7 +@SET PRM08 0.8 +@SET PRM09 0.9 &FORCE_EVAL METHOD FIST &MM @@ -37,7 +37,7 @@ FUNCTION A1*cos(1*acos(A/r-B))+A2*cos(2*acos(A/r-B))+A3*cos(3*acos(A/r-B))+A4*cos(4*acos(A/r-B))+A5*cos(5*acos(A/r-B))+A6*cos(6*acos(A/r-B))+A7*cos(7*acos(A/r-B))+A8*cos( 8*acos(A/r-B))+A9*cos(9*acos(A/r-B)) VARIABLES r PARAMETERS A B A1 A2 A3 A4 A5 A6 A7 A8 A9 - VALUES 10.0/1.0 3.0/2.0 $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 + VALUES 10.0/1.0 3.0/2.0 $PRM01 $PRM02 $PRM03 $PRM04 $PRM05 $PRM06 $PRM07 $PRM08 $PRM09 RMIN [bohr] 5.0 RMAX [bohr] 20.0 &END GENPOT diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp index 95b4f3760d..1ba6980362 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_2.inp @@ -201,7 +201,7 @@ EXTERNAL_FILE H2O-NPT-1.restart RESTART_BAROSTAT .FALSE. RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL + RESTART_CELL RESTART_THERMOSTAT .FALSE. RESTART_POS RESTART_RANDOMG .FALSE. diff --git a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp index 571e8ccd2b..3f8214cbbf 100644 --- a/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_NPT_res_3.inp @@ -200,10 +200,10 @@ EXTERNAL_FILE H2O-NPT-1.restart RESTART_BAROSTAT .FALSE. RESTART_BAROSTAT_THERMOSTAT .FALSE. - RESTART_CELL + RESTART_CELL RESTART_THERMOSTAT .FALSE. RESTART_POS RESTART_RANDOMG .FALSE. - RESTART_VEL + RESTART_VEL &END diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp index cce054f10f..ba82f43834 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed.inp @@ -55,54 +55,54 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - O -0.083 4.218 0.070 FIX - H -0.431 3.397 0.609 FIX - H 0.377 3.756 -0.688 FIX - O -1.488 2.692 4.125 FIX - H -2.465 2.433 3.916 FIX - H -1.268 2.145 4.952 FIX - O -2.461 -2.548 -6.136 FIX - H -1.892 -2.241 -6.921 FIX - H -1.970 -3.321 -5.773 FIX - O 4.032 0.161 2.183 FIX - H 4.272 -0.052 1.232 FIX - H 4.044 -0.760 2.641 FIX - O 2.950 -3.497 -1.006 FIX - H 2.599 -3.901 -0.129 FIX - H 3.193 -4.283 -1.533 FIX - O -2.890 -4.797 -2.735 FIX - H -2.810 -5.706 -2.297 FIX - H -2.437 -4.128 -2.039 FIX - O -0.553 0.922 -3.731 FIX - H -0.163 1.552 -3.085 FIX - H -1.376 0.544 -3.469 FIX - O 4.179 4.017 4.278 FIX - H 3.275 3.832 3.876 FIX - H 4.658 4.492 3.572 FIX - O 5.739 1.425 3.944 FIX - H 5.125 2.066 4.346 FIX - H 5.173 1.181 3.097 FIX - O 0.988 -0.760 -5.445 FIX - H 1.640 -1.372 -4.989 FIX - H 0.546 -0.220 -4.762 FIX - O -0.748 1.985 1.249 FIX - H -0.001 1.490 1.540 FIX - H -1.160 2.255 2.109 FIX - O 4.127 -0.234 -3.149 FIX - H 5.022 -0.436 -3.428 FIX - H 3.540 -0.918 -3.601 FIX - O -2.473 2.768 -1.395 FIX - H -1.533 2.719 -1.214 FIX - H -2.702 1.808 -1.479 FIX - O -0.124 -2.116 2.404 FIX - H 0.612 -2.593 2.010 FIX - H 0.265 -1.498 3.089 FIX - O 0.728 2.823 -2.190 FIX - H 0.646 3.694 -2.685 FIX - H 1.688 2.705 -1.947 FIX + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + O -0.083 4.218 0.070 FIX + H -0.431 3.397 0.609 FIX + H 0.377 3.756 -0.688 FIX + O -1.488 2.692 4.125 FIX + H -2.465 2.433 3.916 FIX + H -1.268 2.145 4.952 FIX + O -2.461 -2.548 -6.136 FIX + H -1.892 -2.241 -6.921 FIX + H -1.970 -3.321 -5.773 FIX + O 4.032 0.161 2.183 FIX + H 4.272 -0.052 1.232 FIX + H 4.044 -0.760 2.641 FIX + O 2.950 -3.497 -1.006 FIX + H 2.599 -3.901 -0.129 FIX + H 3.193 -4.283 -1.533 FIX + O -2.890 -4.797 -2.735 FIX + H -2.810 -5.706 -2.297 FIX + H -2.437 -4.128 -2.039 FIX + O -0.553 0.922 -3.731 FIX + H -0.163 1.552 -3.085 FIX + H -1.376 0.544 -3.469 FIX + O 4.179 4.017 4.278 FIX + H 3.275 3.832 3.876 FIX + H 4.658 4.492 3.572 FIX + O 5.739 1.425 3.944 FIX + H 5.125 2.066 4.346 FIX + H 5.173 1.181 3.097 FIX + O 0.988 -0.760 -5.445 FIX + H 1.640 -1.372 -4.989 FIX + H 0.546 -0.220 -4.762 FIX + O -0.748 1.985 1.249 FIX + H -0.001 1.490 1.540 FIX + H -1.160 2.255 2.109 FIX + O 4.127 -0.234 -3.149 FIX + H 5.022 -0.436 -3.428 FIX + H 3.540 -0.918 -3.601 FIX + O -2.473 2.768 -1.395 FIX + H -1.533 2.719 -1.214 FIX + H -2.702 1.808 -1.479 FIX + O -0.124 -2.116 2.404 FIX + H 0.612 -2.593 2.010 FIX + H 0.265 -1.498 3.089 FIX + O 0.728 2.823 -2.190 FIX + H 0.646 3.694 -2.685 FIX + H 1.688 2.705 -1.947 FIX O 4.256 -5.427 -2.644 H2O H 5.222 -5.046 -2.479 H2O H 4.174 -5.628 -3.593 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp index cac3efaec8..f0c67bbf4a 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_clv.inp @@ -61,20 +61,20 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - &END + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + &END &COLVAR &XYZ_DIAG ATOM 1 &END - &END + &END &COLVAR &XYZ_DIAG ATOM 2 &END - &END + &END &COLVAR &XYZ_DIAG ATOM 3 @@ -125,7 +125,7 @@ &END &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD 100 &END &END diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp index d46b986f8e..ec8abef6d8 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp @@ -61,24 +61,24 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - &END + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + &END &COLVAR &XYZ_OUTERDIAG ATOMS 1 2 COMPONENT_A X COMPONENT_B X &END - &END + &END &COLVAR &XYZ_OUTERDIAG ATOMS 2 3 COMPONENT_A Y COMPONENT_B X &END - &END + &END &COLVAR &XYZ_OUTERDIAG ATOMS 3 1 @@ -131,7 +131,7 @@ &END &PRINT &PROGRAM_RUN_INFO - &EACH + &EACH MD 100 &END &END diff --git a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp index 786e47722b..ff9e45fdc8 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_fixed_mol.inp @@ -55,54 +55,54 @@ ABC 9.865 9.865 9.865 &END CELL &COORD - O -4.583 5.333 1.560 FIX - H -3.777 5.331 0.943 FIX - H -5.081 4.589 1.176 FIX - O -0.083 4.218 0.070 FIX - H -0.431 3.397 0.609 FIX - H 0.377 3.756 -0.688 FIX - O -1.488 2.692 4.125 FIX - H -2.465 2.433 3.916 FIX - H -1.268 2.145 4.952 FIX - O -2.461 -2.548 -6.136 FIX - H -1.892 -2.241 -6.921 FIX - H -1.970 -3.321 -5.773 FIX - O 4.032 0.161 2.183 FIX - H 4.272 -0.052 1.232 FIX - H 4.044 -0.760 2.641 FIX - O 2.950 -3.497 -1.006 FIX - H 2.599 -3.901 -0.129 FIX - H 3.193 -4.283 -1.533 FIX - O -2.890 -4.797 -2.735 FIX - H -2.810 -5.706 -2.297 FIX - H -2.437 -4.128 -2.039 FIX - O -0.553 0.922 -3.731 FIX - H -0.163 1.552 -3.085 FIX - H -1.376 0.544 -3.469 FIX - O 4.179 4.017 4.278 FIX - H 3.275 3.832 3.876 FIX - H 4.658 4.492 3.572 FIX - O 5.739 1.425 3.944 FIX - H 5.125 2.066 4.346 FIX - H 5.173 1.181 3.097 FIX - O 0.988 -0.760 -5.445 FIX - H 1.640 -1.372 -4.989 FIX - H 0.546 -0.220 -4.762 FIX - O -0.748 1.985 1.249 FIX - H -0.001 1.490 1.540 FIX - H -1.160 2.255 2.109 FIX - O 4.127 -0.234 -3.149 FIX - H 5.022 -0.436 -3.428 FIX - H 3.540 -0.918 -3.601 FIX - O -2.473 2.768 -1.395 FIX - H -1.533 2.719 -1.214 FIX - H -2.702 1.808 -1.479 FIX - O -0.124 -2.116 2.404 FIX - H 0.612 -2.593 2.010 FIX - H 0.265 -1.498 3.089 FIX - O 0.728 2.823 -2.190 FIX - H 0.646 3.694 -2.685 FIX - H 1.688 2.705 -1.947 FIX + O -4.583 5.333 1.560 FIX + H -3.777 5.331 0.943 FIX + H -5.081 4.589 1.176 FIX + O -0.083 4.218 0.070 FIX + H -0.431 3.397 0.609 FIX + H 0.377 3.756 -0.688 FIX + O -1.488 2.692 4.125 FIX + H -2.465 2.433 3.916 FIX + H -1.268 2.145 4.952 FIX + O -2.461 -2.548 -6.136 FIX + H -1.892 -2.241 -6.921 FIX + H -1.970 -3.321 -5.773 FIX + O 4.032 0.161 2.183 FIX + H 4.272 -0.052 1.232 FIX + H 4.044 -0.760 2.641 FIX + O 2.950 -3.497 -1.006 FIX + H 2.599 -3.901 -0.129 FIX + H 3.193 -4.283 -1.533 FIX + O -2.890 -4.797 -2.735 FIX + H -2.810 -5.706 -2.297 FIX + H -2.437 -4.128 -2.039 FIX + O -0.553 0.922 -3.731 FIX + H -0.163 1.552 -3.085 FIX + H -1.376 0.544 -3.469 FIX + O 4.179 4.017 4.278 FIX + H 3.275 3.832 3.876 FIX + H 4.658 4.492 3.572 FIX + O 5.739 1.425 3.944 FIX + H 5.125 2.066 4.346 FIX + H 5.173 1.181 3.097 FIX + O 0.988 -0.760 -5.445 FIX + H 1.640 -1.372 -4.989 FIX + H 0.546 -0.220 -4.762 FIX + O -0.748 1.985 1.249 FIX + H -0.001 1.490 1.540 FIX + H -1.160 2.255 2.109 FIX + O 4.127 -0.234 -3.149 FIX + H 5.022 -0.436 -3.428 FIX + H 3.540 -0.918 -3.601 FIX + O -2.473 2.768 -1.395 FIX + H -1.533 2.719 -1.214 FIX + H -2.702 1.808 -1.479 FIX + O -0.124 -2.116 2.404 FIX + H 0.612 -2.593 2.010 FIX + H 0.265 -1.498 3.089 FIX + O 0.728 2.823 -2.190 FIX + H 0.646 3.694 -2.685 FIX + H 1.688 2.705 -1.947 FIX O 4.256 -5.427 -2.644 H2O H 5.222 -5.046 -2.479 H2O H 4.174 -5.628 -3.593 H2O diff --git a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp index 85765d6082..7769435312 100644 --- a/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest-2/H2O-32_SPME_res_3.inp @@ -199,6 +199,6 @@ RESTART_THERMOSTAT .FALSE. RESTART_POS RESTART_RANDOMG .FALSE. - RESTART_VEL + RESTART_VEL &END diff --git a/tests/Fist/regtest-2/sod.inp b/tests/Fist/regtest-2/sod.inp index 216c0626e6..23e137f34c 100644 --- a/tests/Fist/regtest-2/sod.inp +++ b/tests/Fist/regtest-2/sod.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 1 @@ -37,7 +37,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 1*exp(-r/2.0) VARIABLES r &END GENPOT @@ -60,7 +60,7 @@ &END GENPOT &END NONBONDED14 &END FORCEFIELD - + &POISSON &EWALD EWALD_TYPE NONE diff --git a/tests/Fist/regtest-2/sod2.inp b/tests/Fist/regtest-2/sod2.inp index 300f3bfe67..da69480a45 100644 --- a/tests/Fist/regtest-2/sod2.inp +++ b/tests/Fist/regtest-2/sod2.inp @@ -8,7 +8,7 @@ K 0.5 R0 [angstrom] 1.59 &END BOND - + &BEND ATOMS Si O Si KIND HARMONIC @@ -21,7 +21,7 @@ K 0.0 THETA0 0.0 &END BEND - + &CHARGE ATOM Si CHARGE 1 @@ -37,7 +37,7 @@ &END SPLINE &NONBONDED &GENPOT - ATOMS Si Si + ATOMS Si Si FUNCTION 1*exp(-r/2.0) VARIABLES r &END GENPOT @@ -60,7 +60,7 @@ &END GENPOT &END NONBONDED14 &END FORCEFIELD - + &POISSON &EWALD EWALD_TYPE NONE diff --git a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp index aa5f82a4ae..a2a75ffb11 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp @@ -48,7 +48,7 @@ MAX_ITER 50 &END &PRINT - &TRAJECTORY + &TRAJECTORY &END &RESTART OFF &END diff --git a/tests/Fist/regtest-3/ace_ala_nme-amber.inp b/tests/Fist/regtest-3/ace_ala_nme-amber.inp index 8fe7ee0557..3555a4c5ac 100644 --- a/tests/Fist/regtest-3/ace_ala_nme-amber.inp +++ b/tests/Fist/regtest-3/ace_ala_nme-amber.inp @@ -54,7 +54,7 @@ MAX_ITER 1 &END &PRINT - &TRAJECTORY + &TRAJECTORY &END &RESTART OFF &END diff --git a/tests/Fist/regtest-3/ace_ala_nme.inp b/tests/Fist/regtest-3/ace_ala_nme.inp index 2ec7aefaeb..ab751b76ec 100644 --- a/tests/Fist/regtest-3/ace_ala_nme.inp +++ b/tests/Fist/regtest-3/ace_ala_nme.inp @@ -43,7 +43,7 @@ MAX_ITER 50 &END &PRINT - &TRAJECTORY + &TRAJECTORY &END &RESTART OFF &END diff --git a/tests/Fist/regtest-3/al2o3-res.inp b/tests/Fist/regtest-3/al2o3-res.inp index 6e1b2529d8..3ebe89e919 100644 --- a/tests/Fist/regtest-3/al2o3-res.inp +++ b/tests/Fist/regtest-3/al2o3-res.inp @@ -52,1256 +52,1256 @@ C 15.3881435611913 8.04313631389397 19.6199427770879 &END CELL &COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 1.70966985765909 -1.65867969659541 4.64045967154907 - AL 4.82079092416542 -0.123137888105956 8.48069758605845 - AL 7.95605675937303 1.55129453961075 12.3264507828181 - AL -1.22375082040949 -0.684737538245732 -3.21851031367175 - AL 1.77269476412914 0.931954050128872 0.666456646704314 - AL 4.97177928664675 2.50121100141775 4.59889697122714 - AL 7.96075225012725 4.19391022893162 8.42938755744290 - AL 11.0597685733347 5.86084354305408 12.3858246309217 - AL 1.85602628090297 3.69023839900511 -3.08171087074410 - AL 4.89780344055787 5.14738213795871 0.820788473626060 - AL 7.98888114117550 6.89119729337974 4.59068242264936 - AL 11.0957066839307 8.36476778933031 8.64454159971308 - AL 14.1488353279733 10.1389398753612 12.3868039913377 - AL 4.89462299075944 7.91008001380317 -3.11397348548128 - AL 8.01302199736778 9.42411347298266 0.781759357590788 - AL 11.0643110530813 11.1469665674076 4.84692403120239 - AL 14.1449411343203 12.6870129306479 8.63341547798043 - AL 17.2973452139931 14.1984013312248 12.6379716721475 - AL 8.05231691718829 12.0397362543629 -3.04952825598203 - AL 10.9890630804558 13.7074492477797 0.818767546708867 - AL 14.0758710829509 15.3108539539470 4.78649311145316 - AL 17.1941356433407 16.9285678605155 8.61481747912198 - AL 20.2887347052035 18.5339839856657 12.6098949691806 - AL 0.896563507663300 -4.77665252880479 -3.21603863895404 - AL 4.07042571958128 -3.21100294640479 0.622697369648429 - AL 7.12721226792657 -1.60180340881286 4.52917060917175 - AL 10.0929411340706 -5.116777461123956E-002 8.46410374927812 - AL 13.1737360459328 1.68529812569816 12.4558562505004 - AL 4.00991837206049 -0.564517453877392 -3.28905939316447 - AL 7.06119905655381 1.00873394453825 0.729609415196179 - AL 10.1669467715019 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3.79104147206073 2.64428900737773 - AL 5.37335490763663 5.44856928433391 6.48058309943277 - AL 8.38947962048805 6.99544841168440 10.4153760155556 - AL -0.703675328086353 4.77179121768038 -5.21729934128919 - AL 2.23439574840485 6.46817079596257 -1.25176003963067 - AL 5.42309622279353 8.03033597441603 2.59199061452196 - AL 8.46262401055877 9.65392942299683 6.77380384380252 - AL 11.4598956251293 11.3295784141474 10.5729657620158 - AL 2.38684585060611 8.98114884773002 -5.09360476204830 - AL 5.34040628458816 10.7495704661440 -1.19953263429978 - AL 8.43431115879820 12.3741085771621 2.75040818106184 - AL 11.4806568362459 14.0291966117963 6.74471360501765 - AL 14.6481866410339 15.5067756070759 10.5307686768628 - AL -4.65123943976983 -7.82181063096192 -5.27102024511919 - AL -1.86005712426922 -6.22205140371432 -1.40244770536452 - AL 1.36095540853280 -4.57434531762292 2.61685964926074 - AL 4.42875785499477 -2.97990980394911 6.47378899800576 - AL 7.47529587916715 -1.26519559865835 10.4627327164064 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10.7798397789268 - AL -13.2163048184177 -6.97152582498000 -4.63508902604736 - AL -10.0838574731015 -5.34082453234566 -0.742362127140018 - AL -7.11364258860263 -3.62892195826423 3.17148876726261 - AL -4.01669203457252 -2.07133680694065 7.09210894214904 - AL -0.886783118297143 -0.435192976103217 10.9502926460107 - AL -10.0854379440463 -2.73476634912393 -4.65791605220145 - AL -7.00320406772278 -1.08958407720515 -0.675946917837299 - AL -4.11070905690437 0.605936948664604 3.28743141554581 - AL -0.848456305977567 2.22235001453963 7.08351768493498 - AL 2.14884773441410 3.76986505449413 11.0759810882632 - AL -6.97194275108297 1.46020278542083 -4.51681250523545 - AL -3.91746950059653 3.07223755054192 -0.703576335738168 - AL -0.881519658791945 4.68695749695490 3.18487557101250 - AL 2.16636834469869 6.29727238130188 7.28592495762522 - AL 5.17890830757334 7.99988312389724 11.0997463264637 - AL -3.98238158119632 5.88480919231946 -4.52776377544628 - AL -0.981382911255469 7.53093953074719 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9.20386556711476 -1.30070961702111 9.58597127840395 + O 1.492923321583550E-002 -3.46362030716560 -5.99795865092097 + O 3.08875210969256 -1.82571867073632 -2.16471494968259 + O 6.13098081806943 -0.355856207930694 1.76178560400847 + O 9.29576058215345 1.30329845896051 5.70525907290986 + O 12.2392771248434 3.00084225407067 9.56315576673357 + O 3.07846942822364 0.710130093234298 -6.11743044228325 + O 6.19129756282474 2.37048449552515 -2.12102739139666 + O 9.25467336360355 3.94691477961352 1.85601646077939 + O 12.4048556487596 5.62302923240513 5.77298517683155 + O 15.4074343950477 7.31311065341167 9.66109603559461 + O 6.14354680098312 4.98048943240748 -5.99280691036483 + O 9.20067708200327 6.61996964743573 -2.07095639744859 + O 12.2841670484388 8.17745839108220 1.87476899089065 + O 15.4062558857443 9.83513434217635 5.83559624677786 + O 18.4201846573528 11.4652250450514 9.72990725060919 + O 9.29354333741251 9.22621127294243 -5.82049859118843 + O 12.2493740747280 10.8814646645341 -1.87556889941473 + O 15.4148549436806 12.3645001549484 2.03906589680266 + O 18.4391381946457 13.9869544926736 5.80868327302972 + O 21.4787867988656 15.6388552537337 9.78209887796561 + O 2.09173671246951 -7.63648796042818 -6.06593023254568 + O 5.29369066473875 -6.04536948713805 -2.18906137814045 + O 8.33197865557325 -4.44676958949723 1.88595168157144 + O 11.4184515662548 -2.76873226230354 5.73481177710664 + O 14.4658967573550 -1.22345108872215 9.62878401609871 + O 5.32233793752482 -3.35660797466779 -6.09359382270997 + O 8.41916350414478 -1.73062587113596 -2.12277298488600 + O 11.3938055397796 -0.260120783465515 1.79537740620558 + O 14.4874841422159 1.41592926848956 5.85219734404376 + O 17.5735011970017 3.04082645685313 9.72156981635668 + O 8.37696464908682 0.907209399977888 -5.92152197603027 + O 11.4008224967268 2.52392079196243 -1.98200476174089 + O 14.5231718272615 4.04429932645302 1.88580147717387 + O 17.4938738855574 5.71439937752752 5.81863659107450 + O 20.6182762079116 7.34196200243349 9.68530613197452 + O 11.3695113298374 5.20549289282630 -5.95157333088086 + O 14.5218350068910 6.82498272668523 -1.92601822021534 + O 17.4580334800240 8.43753865151269 1.92052630141919 + O 20.6443664575225 9.85134775179011 5.94520031243361 + O 23.6492541174290 11.5755495586100 9.77738844935218 + O 14.4982381084709 9.40375203947226 -5.85917242621775 + O 17.5932813034140 11.0278399896196 -1.95177626044511 + O 20.6951480376374 12.5401326460178 2.06596146342636 + O 23.6472948492386 14.1068033889643 5.79623821412621 + O 26.7362838617825 15.7864003282071 9.92776704249779 + O 7.55083320774887 -7.52468638999878 -6.04325336746324 + O 10.5105053567689 -5.90618290645149 -2.10859928876528 + O 13.6658693707554 -4.37449072004993 1.95608895477144 + O 16.7662319564751 -2.78696325978311 5.84649026766966 + O 19.7100340323529 -0.996592923608543 9.65900970522607 + O 10.4406621868220 -3.30941660299894 -5.92342828980817 + O 13.4840826526316 -1.61084119720377 -2.05006898790218 + O 16.6052491412996 -8.160612972517800E-002 1.88188353353111 + O 19.6294686048682 1.58720924696053 5.84140430296391 + O 22.8883942840357 3.22028200971247 9.77278145523628 + O 13.6066685460131 0.936667699849960 -5.90269303026003 + O 16.6399105890130 2.54191084507942 -1.92791949784716 + O 19.6656437069588 4.21298160010098 1.96939226033310 + O 22.7777815309867 5.71587009429604 5.89832127940889 + O 25.8928441229736 7.32879550998325 9.70439367923964 + O 16.5630714935260 5.14071662252960 -5.84679198129981 + O 19.6960321130956 6.86316251814095 -2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 &END COORD &END SUBSYS STRESS_TENSOR ANALYTICAL diff --git a/tests/Fist/regtest-3/dmpoh.inp b/tests/Fist/regtest-3/dmpoh.inp index 7607a3f2a7..e197f54582 100644 --- a/tests/Fist/regtest-3/dmpoh.inp +++ b/tests/Fist/regtest-3/dmpoh.inp @@ -1,4 +1,4 @@ -@SET TOP ../sample_top/dmpoh_vacuum.atop +@SET TOP ../sample_top/dmpoh_vacuum.atop @SET RST ../sample_crd/dmpoh.rst @SET CELLA 50.0 diff --git a/tests/Fist/regtest-3/water_2_TS.inp b/tests/Fist/regtest-3/water_2_TS.inp index d827a1be12..853edff99c 100644 --- a/tests/Fist/regtest-3/water_2_TS.inp +++ b/tests/Fist/regtest-3/water_2_TS.inp @@ -58,7 +58,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.5 - INTERPOLATE_GRADIENT + INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1000 diff --git a/tests/Fist/regtest-3/water_2_TS_CG.inp b/tests/Fist/regtest-3/water_2_TS_CG.inp index d3c4090821..c311973cf5 100644 --- a/tests/Fist/regtest-3/water_2_TS_CG.inp +++ b/tests/Fist/regtest-3/water_2_TS_CG.inp @@ -58,7 +58,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.5 - INTERPOLATE_GRADIENT + INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1000 diff --git a/tests/Fist/regtest-4/H2O-1.inp b/tests/Fist/regtest-4/H2O-1.inp index e3787c073d..ebd613ca4f 100644 --- a/tests/Fist/regtest-4/H2O-1.inp +++ b/tests/Fist/regtest-4/H2O-1.inp @@ -9,7 +9,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-4/H2O-2-mul0.inp b/tests/Fist/regtest-4/H2O-2-mul0.inp index 66af7b2f54..ab66d8d3f8 100644 --- a/tests/Fist/regtest-4/H2O-2-mul0.inp +++ b/tests/Fist/regtest-4/H2O-2-mul0.inp @@ -10,7 +10,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-4/H2O-2-multi-pw.inp b/tests/Fist/regtest-4/H2O-2-multi-pw.inp index d2819820d8..a6877368fe 100644 --- a/tests/Fist/regtest-4/H2O-2-multi-pw.inp +++ b/tests/Fist/regtest-4/H2O-2-multi-pw.inp @@ -10,7 +10,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-4/H2O-2-multi.inp b/tests/Fist/regtest-4/H2O-2-multi.inp index 42c4782996..070a01accf 100644 --- a/tests/Fist/regtest-4/H2O-2-multi.inp +++ b/tests/Fist/regtest-4/H2O-2-multi.inp @@ -10,7 +10,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-4/H2O-2-ovwr.inp b/tests/Fist/regtest-4/H2O-2-ovwr.inp index 1a96bef875..8d160fd064 100644 --- a/tests/Fist/regtest-4/H2O-2-ovwr.inp +++ b/tests/Fist/regtest-4/H2O-2-ovwr.inp @@ -9,7 +9,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp index 4e38207c7b..e69d5caa30 100644 --- a/tests/Fist/regtest-4/H2O-32_SPME_fp.inp +++ b/tests/Fist/regtest-4/H2O-32_SPME_fp.inp @@ -181,20 +181,20 @@ H 3.3743079408139188E+01 -1.6316055340317995E-01 8.9023205078769010E+00 &END &END &program_run_info - &EACH + &EACH MD 10 &END &END &END &END MD - &PRINT + &PRINT &RESTART &EACH MD 100000 &END &END &RESTART_HISTORY - &EACH + &EACH MD 100000 &END &END @@ -216,7 +216,7 @@ H 3.3743079408139188E+01 -1.6316055340317995E-01 8.9023205078769010E+00 ATOMS 1 2 3 &END G3X3 &END CONSTRAINT - &FLEXIBLE_PARTITIONING + &FLEXIBLE_PARTITIONING CENTRAL_ATOM 1 INNER_ATOMS 4 7 10 13 16 19 22 25 OUTER_ATOMS 28 31 34 37 40 43 46 49 52 55 58 \ diff --git a/tests/Fist/regtest-4/H2O-meta-combine.inp b/tests/Fist/regtest-4/H2O-meta-combine.inp index 5126baa532..9d37ebd257 100644 --- a/tests/Fist/regtest-4/H2O-meta-combine.inp +++ b/tests/Fist/regtest-4/H2O-meta-combine.inp @@ -35,13 +35,13 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END FUNCTION (CV1^P+CV2^P)^(1./P) PARAMETERS P VALUES 4.0 diff --git a/tests/Fist/regtest-4/H2O-restraint.inp b/tests/Fist/regtest-4/H2O-restraint.inp index e6a97c62ae..cfd1e92c95 100644 --- a/tests/Fist/regtest-4/H2O-restraint.inp +++ b/tests/Fist/regtest-4/H2O-restraint.inp @@ -33,18 +33,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-4/H2O-restraint_2.inp b/tests/Fist/regtest-4/H2O-restraint_2.inp index b4bf600f2a..7c3ab97a2a 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2.inp @@ -34,18 +34,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-4/H2O-restraint_2r.inp b/tests/Fist/regtest-4/H2O-restraint_2r.inp index ac26ed60ea..a53aed2e63 100644 --- a/tests/Fist/regtest-4/H2O-restraint_2r.inp +++ b/tests/Fist/regtest-4/H2O-restraint_2r.inp @@ -35,18 +35,18 @@ &COLVAR &DISTANCE ATOMS 1 2 - &END - &END + &END + &END &COLVAR &DISTANCE ATOMS 1 3 &END - &END + &END &COLVAR &ANGLE ATOMS 2 1 3 &END ANGLE - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-4/acn.inp b/tests/Fist/regtest-4/acn.inp index 71f1fb3206..c5cba9895d 100644 --- a/tests/Fist/regtest-4/acn.inp +++ b/tests/Fist/regtest-4/acn.inp @@ -2,7 +2,7 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot + PARM_FILE_NAME ../sample_pot/acn.pot PARMTYPE CHM &CHARGE ATOM CT diff --git a/tests/Fist/regtest-4/acn_respa.inp b/tests/Fist/regtest-4/acn_respa.inp index eb9004fc89..bf15b87c0e 100644 --- a/tests/Fist/regtest-4/acn_respa.inp +++ b/tests/Fist/regtest-4/acn_respa.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 1 + FORCE_EVAL_ORDER 2 1 &END &FORCE_EVAL METHOD FIST @@ -38,7 +38,7 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot + PARM_FILE_NAME ../sample_pot/acn.pot PARMTYPE CHM &CHARGE ATOM CT diff --git a/tests/Fist/regtest-4/ethene-ck-restraint.inp b/tests/Fist/regtest-4/ethene-ck-restraint.inp index c38c5ed85e..f6f576660b 100644 --- a/tests/Fist/regtest-4/ethene-ck-restraint.inp +++ b/tests/Fist/regtest-4/ethene-ck-restraint.inp @@ -35,10 +35,10 @@ ATOMS 3 1 2 4 &END &END - &COLVAR + &COLVAR &TORSION ATOMS 3 1 2 6 - &END + &END &END &COLVAR &TORSION diff --git a/tests/Fist/regtest-4/ethene-no-restraint.inp b/tests/Fist/regtest-4/ethene-no-restraint.inp index c3acd08bfe..3fb75868b2 100644 --- a/tests/Fist/regtest-4/ethene-no-restraint.inp +++ b/tests/Fist/regtest-4/ethene-no-restraint.inp @@ -35,10 +35,10 @@ ATOMS 3 1 2 4 &END &END - &COLVAR + &COLVAR &TORSION ATOMS 3 1 2 6 - &END + &END &END &COLVAR &TORSION diff --git a/tests/Fist/regtest-4/ethene-restraint.inp b/tests/Fist/regtest-4/ethene-restraint.inp index a5a5fae9c2..e53abc5afc 100644 --- a/tests/Fist/regtest-4/ethene-restraint.inp +++ b/tests/Fist/regtest-4/ethene-restraint.inp @@ -35,10 +35,10 @@ ATOMS 3 1 2 4 &END &END - &COLVAR + &COLVAR &TORSION ATOMS 3 1 2 6 - &END + &END &END &COLVAR &TORSION diff --git a/tests/Fist/regtest-4/ethene-restraint2.inp b/tests/Fist/regtest-4/ethene-restraint2.inp index 218d46cd55..68c7b1f577 100644 --- a/tests/Fist/regtest-4/ethene-restraint2.inp +++ b/tests/Fist/regtest-4/ethene-restraint2.inp @@ -35,10 +35,10 @@ ATOMS 3 1 2 4 &END &END - &COLVAR + &COLVAR &TORSION ATOMS 3 1 2 6 - &END + &END &END &COLVAR &TORSION diff --git a/tests/Fist/regtest-4/gly_amber.inp b/tests/Fist/regtest-4/gly_amber.inp index bdc02b20a3..5d1e631b35 100644 --- a/tests/Fist/regtest-4/gly_amber.inp +++ b/tests/Fist/regtest-4/gly_amber.inp @@ -6,7 +6,7 @@ ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.8333333 parm_file_name ../sample_pot/gly.pot parmtype CHM diff --git a/tests/Fist/regtest-4/h2o2_amber.inp b/tests/Fist/regtest-4/h2o2_amber.inp index 6d977de677..76a05e53b0 100644 --- a/tests/Fist/regtest-4/h2o2_amber.inp +++ b/tests/Fist/regtest-4/h2o2_amber.inp @@ -6,7 +6,7 @@ ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.8333333 parm_file_name ../sample_pot/h2o2_amber.pot parmtype CHM diff --git a/tests/Fist/regtest-4/lewis.inp b/tests/Fist/regtest-4/lewis.inp index 55fafd5e29..31c2c18c93 100644 --- a/tests/Fist/regtest-4/lewis.inp +++ b/tests/Fist/regtest-4/lewis.inp @@ -126,13 +126,13 @@ PERIODIC NONE &END CELL &COORD - O 0.01485812 -0.00987320 -0.07956417 - H 0.57485812 0.42012680 0.57043583 - H -0.72514188 -0.33987320 0.43043383 - E -0.14514188 0.31012680 -0.34956517 - E 0.23485812 -0.35987320 -0.23956617 - E -0.44514188 -0.20987320 0.25043583 - E 0.35485812 0.26012680 0.34043383 + O 0.01485812 -0.00987320 -0.07956417 + H 0.57485812 0.42012680 0.57043583 + H -0.72514188 -0.33987320 0.43043383 + E -0.14514188 0.31012680 -0.34956517 + E 0.23485812 -0.35987320 -0.23956617 + E -0.44514188 -0.20987320 0.25043583 + E 0.35485812 0.26012680 0.34043383 &END COORD &TOPOLOGY CONN_FILE_FORMAT OFF diff --git a/tests/Fist/regtest-4/mol_amber.inp b/tests/Fist/regtest-4/mol_amber.inp index a59c40fc2c..8c89be3bc6 100644 --- a/tests/Fist/regtest-4/mol_amber.inp +++ b/tests/Fist/regtest-4/mol_amber.inp @@ -6,30 +6,30 @@ ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.83333333333333333333 parm_file_name ../sample_pot/mol.pot parmtype CHM SHIFT_CUTOFF .false. #&charge -#atom C -#charge 0.0 +#atom C +#charge 0.0 #&end #&charge -#atom O -#charge 0.0 +#atom O +#charge 0.0 #&end #&charge -#atom N -#charge 0.0 +#atom N +#charge 0.0 #&end #&charge -#atom H1 -#charge 0.0 +#atom H1 +#charge 0.0 #&end #&charge #atom CT -#charge 0.0 +#charge 0.0 #&end &END FORCEFIELD &POISSON diff --git a/tests/Fist/regtest-4/nh3-meta-walks_1.inp b/tests/Fist/regtest-4/nh3-meta-walks_1.inp index 7fa6d25fbf..c15adb9b80 100644 --- a/tests/Fist/regtest-4/nh3-meta-walks_1.inp +++ b/tests/Fist/regtest-4/nh3-meta-walks_1.inp @@ -65,7 +65,7 @@ # ./WALKER_2.data # This would be the correct file name.. but this also makes # the regtest instable (if not cleaned all the time.. so.. let's -# give a dummy name.. so we are sure that is not going to read +# give a dummy name.. so we are sure that is not going to read # old files.. ./WALKER_2-DUMMY.data &END diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp index e684d7c6df..6099abbf1c 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp @@ -51,7 +51,7 @@ &MOTION &CONSTRAINT &FIXED_ATOMS - LIST 3 + LIST 3 LIST 4 &RESTRAINT K [kcalmol*angstrom^-2] 100.0 diff --git a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp index a5fc88896c..6c37b910b0 100644 --- a/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp +++ b/tests/Fist/regtest-4/nh3_wat-restraint-fixd-4.inp @@ -52,7 +52,7 @@ &MOTION &CONSTRAINT &FIXED_ATOMS - LIST 3 + LIST 3 LIST 4 &RESTRAINT K [kcalmol*angstrom^-2] 100.0 diff --git a/tests/Fist/regtest-5-vib/N3dye_geoopt.inp b/tests/Fist/regtest-5-vib/N3dye_geoopt.inp index 084fa9b849..9ca9383065 100644 --- a/tests/Fist/regtest-5-vib/N3dye_geoopt.inp +++ b/tests/Fist/regtest-5-vib/N3dye_geoopt.inp @@ -10,77 +10,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -96,10 +96,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -165,55 +165,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -240,8 +240,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD @@ -250,7 +250,7 @@ HO -3.7887646613 4.5419511950 -4.9829484802 NPROC_REP 4 DX 0.01 INTENSITIES - &PRINT + &PRINT &PROGRAM_RUN_INFO ON &END &END diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp index a5833c86bc..1b18b2764d 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp index 602dfcc70f..81f0a55192 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp b/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp index 81256c636e..f34c6825fd 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp @@ -9,77 +9,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -95,10 +95,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -164,55 +164,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -239,8 +239,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp index 0622f3cb87..c81faa6a8a 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp index 0fb0f88b8b..38f45ef0f8 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD @@ -257,7 +257,7 @@ HO -3.7887646613 4.5419511950 -4.9829484802 &END &MODE_SELECTIVE &INVOLVED_ATOMS - INVOLVED_ATOMS 50 51 + INVOLVED_ATOMS 50 51 &END INITIAL_GUESS MOLDEN_RESTART RESTART_FILE_NAME N3dye_vib_inv_atoms-VIBRATIONS-1.mol diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp index a23cae8963..fb58f1754a 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp index 4c94bc0f2b..8143076b56 100644 --- a/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp +++ b/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp @@ -11,77 +11,77 @@ parm_file_name ../sample_pot/N3_dye.pot parmtype CHM &CHARGE - ATOM O + ATOM O CHARGE -0.536000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM OH + ATOM OH CHARGE -0.595000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C + ATOM C CHARGE 0.622000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM HO + ATOM HO CHARGE 0.446000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca1 + ATOM Ca1 CHARGE 0.220000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca2 + ATOM Ca2 CHARGE -0.427000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca3 + ATOM Ca3 CHARGE -0.312000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha1 + ATOM Ha1 CHARGE 0.185000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ha2 + ATOM Ha2 CHARGE 0.157000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca4 + ATOM Ca4 CHARGE 0.268000000 - &END CHARGE + &END CHARGE &CHARGE ATOM H4 CHARGE 0.086000000 - &END CHARGE + &END CHARGE &CHARGE ATOM Nb CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Nt + ATOM Nt CHARGE -0.529000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ca5 + ATOM Ca5 CHARGE 0.415000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM N2 + ATOM N2 CHARGE -0.722000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM C1 + ATOM C1 CHARGE 0.417000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM S2 + ATOM S2 CHARGE -0.6950000000 - &END CHARGE + &END CHARGE &CHARGE - ATOM Ru + ATOM Ru CHARGE 2.000000000 - &END CHARGE + &END CHARGE &END FORCEFIELD &POISSON &EWALD @@ -97,10 +97,10 @@ &END CELL &TOPOLOGY CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/N3_dye.psf + CONN_FILE_NAME ../sample_psf/N3_dye.psf ! &GENERATE ! BONDPARM COVALENT -! BONDLENGTH_MAX 2.1 +! BONDLENGTH_MAX 2.1 !CREATE_MOLECULES ! &END ! &DUMP_PSF @@ -166,55 +166,55 @@ H4 2.4949032356 1.0621834864 1.3712573711 Nb 2.0730876452 -0.0472211481 -0.3305101342 HO 0.8140727184 -4.6387236809 -6.6325738090 HO -3.7887646613 4.5419511950 -4.9829484802 - &END COORD - &KIND O - ELEMENT O - &END KIND - &KIND H4 - ELEMENT H - &END KIND - &KIND Ca1 - ELEMENT C - &END KIND - &KIND OH - ELEMENT O - &END KIND - &KIND Ca2 - ELEMENT C - &END KIND - &KIND Ca3 - ELEMENT C - &END KIND - &KIND Ha1 - ELEMENT H - &END KIND - &KIND Ca4 - ELEMENT C - &END KIND - &KIND Ha2 - ELEMENT H - &END KIND - &KIND Nb - ELEMENT N - &END KIND - &KIND Ca5 - ELEMENT C - &END KIND - &KIND C1 - ELEMENT C - &END KIND - &KIND s2 - ELEMENT S - &END KIND - &KIND ru + &END COORD + &KIND O + ELEMENT O + &END KIND + &KIND H4 + ELEMENT H + &END KIND + &KIND Ca1 + ELEMENT C + &END KIND + &KIND OH + ELEMENT O + &END KIND + &KIND Ca2 + ELEMENT C + &END KIND + &KIND Ca3 + ELEMENT C + &END KIND + &KIND Ha1 + ELEMENT H + &END KIND + &KIND Ca4 + ELEMENT C + &END KIND + &KIND Ha2 + ELEMENT H + &END KIND + &KIND Nb + ELEMENT N + &END KIND + &KIND Ca5 + ELEMENT C + &END KIND + &KIND C1 + ELEMENT C + &END KIND + &KIND s2 + ELEMENT S + &END KIND + &KIND ru ELEMENT Ru - &END KIND - &KIND Nt - ELEMENT N - &END KIND - &KIND N2 - ELEMENT N - &END KIND + &END KIND + &KIND Nt + ELEMENT N + &END KIND + &KIND N2 + ELEMENT N + &END KIND &END SUBSYS &END FORCE_EVAL @@ -241,8 +241,8 @@ HO -3.7887646613 4.5419511950 -4.9829484802 TIMESTEP 0.05 TEMPERATURE 30 &THERMOSTAT - &NOSE - TIMECON 50 + &NOSE + TIMECON 50 &END &END &END MD diff --git a/tests/Fist/regtest-5-vib/wat_freq_freeze.inp b/tests/Fist/regtest-5-vib/wat_freq_freeze.inp index 1389de8965..d5d0c25662 100644 --- a/tests/Fist/regtest-5-vib/wat_freq_freeze.inp +++ b/tests/Fist/regtest-5-vib/wat_freq_freeze.inp @@ -53,7 +53,7 @@ &MOTION &CONSTRAINT &FIXED_ATOMS - LIST 1 2 + LIST 1 2 &END FIXED_ATOMS &END CONSTRAINT &MD diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp index cedb26aa46..1b92954402 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT-2.inp @@ -9,7 +9,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE @@ -24,16 +24,16 @@ &GENPOT atoms O O FUNCTION 4.0*0.00024234375275817384*((5.953960130145687/x)^12-(5.953960130145687/x)**6) - #PARAMETERS - #VALUES + #PARAMETERS + #VALUES VARIABLES x RCUT [angstrom] 11.4 &END GENPOT &GENPOT atoms O H FUNCTION 4.0*0.00013322508091892268*((3.354263887710221/x)^12-(3.354263887710221/x)**6) - PARAMETERS - VALUES + PARAMETERS + VALUES VARIABLES x RCUT [angstrom] 11.4 &END GENPOT diff --git a/tests/Fist/regtest-5/H2O-1-GENPOT.inp b/tests/Fist/regtest-5/H2O-1-GENPOT.inp index c760a24382..1c8c88c7b2 100644 --- a/tests/Fist/regtest-5/H2O-1-GENPOT.inp +++ b/tests/Fist/regtest-5/H2O-1-GENPOT.inp @@ -9,7 +9,7 @@ &END BEND &BOND ATOMS O H - K [angstrom^-2kcalmol] 450.0 + K [angstrom^-2kcalmol] 450.0 R0 [angstrom] 0.9572 &END BOND &CHARGE diff --git a/tests/Fist/regtest-5/H2OFe-5_75-2.inp b/tests/Fist/regtest-5/H2OFe-5_75-2.inp index 9c9fa1e8cb..1afa865764 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75-2.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75-2.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -23,770 +23,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 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7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 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7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 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8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 5.0428190 1.4309431 7.3930035 - H 6.6471148 1.1893522 7.2070971 - O 9.0890722 2.8643389 7.4058762 - H 8.8168774 1.9090906 7.2900691 - H 8.5016670 3.4485724 6.8458519 - O 13.8238163 3.9195695 7.9745941 - H 12.8882151 4.2386012 7.8233652 - H 14.0013447 3.8609974 8.9569654 - O 9.5816908 -2.5543928 8.1992188 - H 9.5233870 -3.3898771 8.7456322 - H 9.8018026 -2.7898705 7.2525921 - O 10.4102669 9.5389576 9.7340422 - H 10.8866730 10.2153111 9.1722755 - H 10.1947546 8.7361546 9.1781082 - O 13.2036915 7.2455568 9.1903267 - H 14.1200733 6.9468298 9.4567986 - H 13.1584301 7.3350677 8.1953697 - O 12.0721521 8.2292528 11.7030058 - H 12.2815771 7.9087691 10.7791920 - H 12.0140762 7.4462523 12.3223095 - O 11.8247738 12.7566204 12.5439653 - H 12.4236345 13.0046158 11.7824774 - H 12.1021805 11.8686085 12.9106817 - O 9.6808109 14.3973503 9.5891285 - H 9.2520742 14.0023518 8.7766256 - H 9.9084892 13.6677275 10.2339640 - O 8.2208652 9.9713545 7.4038653 - H 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&PRINT &ENERGY - &EACH + &EACH MD 100 &END &END diff --git a/tests/Fist/regtest-5/H2OFe-5_75.inp b/tests/Fist/regtest-5/H2OFe-5_75.inp index 853e9cc016..efd5df41c5 100644 --- a/tests/Fist/regtest-5/H2OFe-5_75.inp +++ b/tests/Fist/regtest-5/H2OFe-5_75.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -23,770 +23,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 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0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 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14.4753323 - O 9.6027269 -2.8701954 5.5872231 - H 9.1736412 -3.7660389 5.4716778 - H 9.8664074 -2.5090251 4.6927795 - O 4.2017593 0.2374333 10.6032495 - H 3.5012188 -0.3927068 10.9381628 - H 5.1027184 -0.0753395 10.9039927 - O 6.9407606 -3.3997424 12.8252525 - H 7.8927670 -3.7055576 12.8379345 - H 6.6557341 -3.1585443 13.7529297 - O 7.8347015 2.5365939 13.4214668 - H 8.2893505 1.8383847 13.9744577 - H 8.0429525 2.3844121 12.4553022 - O 11.1863594 4.5611110 7.0703359 - H 10.6251230 3.7807238 7.3460369 - H 10.8703861 4.9028096 6.1852350 - O 9.6808100 2.1366735 10.9267702 - H 10.4743671 2.3597240 11.4929123 - H 9.8577757 1.2911261 10.4230509 - O 5.1704950 -0.0537037 4.2831526 - H 5.4855833 0.1935600 5.1994386 - H 4.2114816 0.2094709 4.1781149 - O 6.3588710 -0.9711588 11.9497442 - H 6.5783596 -1.9345045 12.1039867 - H 5.9169908 -0.5953859 12.7643223 - O 12.6443748 1.1336914 8.5599728 - H 13.1764126 0.6532306 9.2571774 - H 12.9696074 2.0762029 8.4831791 - O 5.7784362 1.3096608 6.7265511 - H 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11.9877510 + H 3.8742359 5.8277206 11.8334446 + O -2.1652689 14.6161203 5.2513599 + H -3.0460997 14.3701534 5.6558824 + H -1.9889263 14.0342007 4.4574618 + O 2.9041348 7.0950880 6.5329180 + H 3.6827643 6.6186376 6.1245899 + H 2.1784940 6.4369154 6.7335548 + O 3.9198978 12.8438988 10.6756077 + H 4.3546219 11.9436188 10.6982527 + H 4.5107994 13.5109138 11.1293993 + O -5.3532548 5.1576982 5.4462047 + H -5.5490012 4.8741031 6.3849583 + H -5.1693845 4.3503237 4.8855457 + O -0.5535475 10.3049374 4.9725299 + H 0.3018571 10.2931786 5.4903574 + H -0.4797358 9.6832561 4.1927452 + O 0.5727751 14.3089342 13.9782896 + H 0.8460187 13.4441490 13.5569992 + H 0.1624043 14.9021454 13.2856874 + O 2.3442979 10.4599943 13.5841322 + H 2.1563275 9.7349043 12.9216270 + H 1.9710603 10.2022018 14.4753323 + O -0.2622731 6.9948044 5.5872231 + H -0.6913587 6.0989609 5.4716778 + H 0.0014073 7.3559747 4.6927795 + O -5.6632404 10.1024332 10.6032495 + H -6.3637810 9.4722929 10.9381628 + H -4.7622814 9.7896605 10.9039927 + O -2.9242394 6.4652576 12.8252525 + H -1.9722326 6.1594419 12.8379345 + H -3.2092657 6.7064552 13.7529297 + O -2.0302980 12.4015942 13.4214668 + H -1.5756495 11.7033844 13.9744577 + H -1.8220474 12.2494116 12.4553022 + O 1.3213593 14.4261112 7.0703359 + H 0.7601234 13.6457233 7.3460369 + H 1.0053859 14.7678089 6.1852350 + O -0.1841894 12.0016727 10.9267702 + H 0.6093670 12.2247238 11.4929123 + H -0.0072237 11.1561260 10.4230509 + O -4.6945047 9.8112965 4.2831526 + H -4.3794165 10.0585594 5.1994386 + H -5.6535182 10.0744705 4.1781149 + O -3.5061288 8.8938408 11.9497442 + H -3.2866402 7.9304953 12.1039867 + H -3.9480090 9.2696142 12.7643223 + O 2.7793756 10.9986916 8.5599728 + H 3.3114128 10.5182304 9.2571774 + H 3.1046073 11.9412022 8.4831791 + O -4.0865636 11.1746607 6.7265511 + H -4.8221807 11.2959433 7.3930035 + H -3.2178853 11.0543518 7.2070971 + O -0.7759274 12.7293386 7.4058762 + H -1.0481224 11.7740908 7.2900691 + H -1.3633324 13.3135719 6.8458519 + O 3.9588163 13.7845688 7.9745941 + H 3.0232153 14.1036015 7.8233652 + H 4.1363449 13.7259970 8.9569654 + O -0.2833094 7.3106070 8.1992188 + H -0.3416132 6.4751225 8.7456322 + H -0.0631971 7.0751295 7.2525921 + O 10.4102669 -0.3260423 9.7340422 + H 10.8866730 0.3503118 9.1722755 + H 10.1947546 -1.1288455 9.1781082 + O 13.2036915 -2.6194429 9.1903267 + H 14.1200733 -2.9181702 9.4567986 + H 13.1584301 -2.5299318 8.1953697 + O 12.0721521 -1.6357466 11.7030058 + H 12.2815771 -1.9562308 10.7791920 + H 12.0140762 -2.4187474 12.3223095 + O 11.8247738 2.8916209 12.5439653 + H 12.4236345 3.1396165 11.7824774 + H 12.1021805 2.0036089 12.9106817 + O 9.6808109 4.5323505 9.5891285 + H 9.2520742 4.1373515 8.7766256 + H 9.9084892 3.8027275 10.2339640 + O 8.2208652 0.1063547 7.4038653 + H 8.5910625 -0.6276242 7.9732766 + H 8.6601248 0.0853202 6.5057511 + O 11.6095486 0.0300564 6.3376632 + H 11.8780298 -0.9211178 6.4899330 + H 12.0111160 0.6076388 7.0483971 + O 12.6792173 -3.8328180 13.3768492 + H 13.3787384 -3.9851115 14.0750446 + H 11.8909912 -4.4199867 13.5610590 + O 9.2079582 -0.7039469 12.2993460 + H 8.2719278 -0.3531801 12.2708797 + H 9.6033831 -0.6735763 11.3813496 + O 9.5645943 -3.7946129 12.0667982 + H 9.3570795 -2.8181062 12.1248798 + H 9.5882120 -4.0738626 11.1068697 + O 5.5241017 2.9127693 14.3622379 + H 6.4331656 2.7868502 13.9650621 + H 5.4150825 2.3012078 15.1458874 + O 14.5776234 -4.3078232 11.3602505 + H 15.3528423 -4.2351527 11.9877510 + H 13.7392359 -4.0372791 11.8334446 + O 7.6997309 4.7511206 5.2513599 + H 6.8189001 4.5051541 5.6558824 + H 7.8760734 4.1692009 4.4574618 + O 12.7691345 -2.7699120 6.5329180 + H 13.5477638 -3.2463622 6.1245899 + H 12.0434933 -3.4280844 6.7335548 + O 13.7848978 2.9788985 10.6756077 + H 14.2196217 2.0786192 10.6982527 + H 14.3757992 3.6459136 11.1293993 + O 4.5117450 -4.7073016 5.4462047 + H 4.3159986 -4.9908967 6.3849583 + H 4.6956153 -5.5146761 4.8855457 + O 9.3114519 0.4399378 4.9725299 + H 10.1668568 0.4281786 5.4903574 + H 9.3852644 -0.1817439 4.1927452 + O 10.4377747 4.4439344 13.9782896 + H 10.7110186 3.5791492 13.5569992 + H 10.0274038 5.0371451 13.2856874 + O 12.2092972 0.5949942 13.5841322 + H 12.0213270 -0.1300955 12.9216270 + H 11.8360596 0.3372025 14.4753323 + O 9.6027269 -2.8701954 5.5872231 + H 9.1736412 -3.7660389 5.4716778 + H 9.8664074 -2.5090251 4.6927795 + O 4.2017593 0.2374333 10.6032495 + H 3.5012188 -0.3927068 10.9381628 + H 5.1027184 -0.0753395 10.9039927 + O 6.9407606 -3.3997424 12.8252525 + H 7.8927670 -3.7055576 12.8379345 + H 6.6557341 -3.1585443 13.7529297 + O 7.8347015 2.5365939 13.4214668 + H 8.2893505 1.8383847 13.9744577 + H 8.0429525 2.3844121 12.4553022 + O 11.1863594 4.5611110 7.0703359 + H 10.6251230 3.7807238 7.3460369 + H 10.8703861 4.9028096 6.1852350 + O 9.6808100 2.1366735 10.9267702 + H 10.4743671 2.3597240 11.4929123 + H 9.8577757 1.2911261 10.4230509 + O 5.1704950 -0.0537037 4.2831526 + H 5.4855833 0.1935600 5.1994386 + H 4.2114816 0.2094709 4.1781149 + O 6.3588710 -0.9711588 11.9497442 + H 6.5783596 -1.9345045 12.1039867 + H 5.9169908 -0.5953859 12.7643223 + O 12.6443748 1.1336914 8.5599728 + H 13.1764126 0.6532306 9.2571774 + H 12.9696074 2.0762029 8.4831791 + O 5.7784362 1.3096608 6.7265511 + H 5.0428190 1.4309431 7.3930035 + H 6.6471148 1.1893522 7.2070971 + O 9.0890722 2.8643389 7.4058762 + H 8.8168774 1.9090906 7.2900691 + H 8.5016670 3.4485724 6.8458519 + O 13.8238163 3.9195695 7.9745941 + H 12.8882151 4.2386012 7.8233652 + H 14.0013447 3.8609974 8.9569654 + O 9.5816908 -2.5543928 8.1992188 + H 9.5233870 -3.3898771 8.7456322 + H 9.8018026 -2.7898705 7.2525921 + O 10.4102669 9.5389576 9.7340422 + H 10.8866730 10.2153111 9.1722755 + H 10.1947546 8.7361546 9.1781082 + O 13.2036915 7.2455568 9.1903267 + H 14.1200733 6.9468298 9.4567986 + H 13.1584301 7.3350677 8.1953697 + O 12.0721521 8.2292528 11.7030058 + H 12.2815771 7.9087691 10.7791920 + H 12.0140762 7.4462523 12.3223095 + O 11.8247738 12.7566204 12.5439653 + H 12.4236345 13.0046158 11.7824774 + H 12.1021805 11.8686085 12.9106817 + O 9.6808109 14.3973503 9.5891285 + H 9.2520742 14.0023518 8.7766256 + H 9.9084892 13.6677275 10.2339640 + O 8.2208652 9.9713545 7.4038653 + H 8.5910625 9.2373753 7.9732766 + H 8.6601248 9.9503202 6.5057511 + O 11.6095486 9.8950558 6.3376632 + H 11.8780298 8.9438820 6.4899330 + H 12.0111160 10.4726381 7.0483971 + O 12.6792173 6.0321817 13.3768492 + H 13.3787384 5.8798885 14.0750446 + H 11.8909912 5.4450130 13.5610590 + O 9.2079582 9.1610527 12.2993460 + H 8.2719278 9.5118198 12.2708797 + H 9.6033831 9.1914234 11.3813496 + O 9.5645943 6.0703869 12.0667982 + H 9.3570795 7.0468936 12.1248798 + H 9.5882120 5.7911372 11.1068697 + O 5.5241017 12.7777691 14.3622379 + H 6.4331656 12.6518497 13.9650621 + H 5.4150825 12.1662073 15.1458874 + O 14.5776234 5.5571766 11.3602505 + H 15.3528423 5.6298470 11.9877510 + H 13.7392359 5.8277206 11.8334446 + O 7.6997309 14.6161203 5.2513599 + H 6.8189001 14.3701534 5.6558824 + H 7.8760734 14.0342007 4.4574618 + O 12.7691345 7.0950880 6.5329180 + H 13.5477638 6.6186376 6.1245899 + H 12.0434933 6.4369154 6.7335548 + O 13.7848978 12.8438988 10.6756077 + H 14.2196217 11.9436188 10.6982527 + H 14.3757992 13.5109138 11.1293993 + O 9.3114519 10.3049374 4.9725299 + H 10.1668568 10.2931786 5.4903574 + H 9.3852644 9.6832561 4.1927452 + O 10.4377747 14.3089342 13.9782896 + H 10.7110186 13.4441490 13.5569992 + H 10.0274038 14.9021454 13.2856874 + O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Fist/regtest-5/acn-2.inp b/tests/Fist/regtest-5/acn-2.inp index 3501b2a336..78ecfa0e63 100644 --- a/tests/Fist/regtest-5/acn-2.inp +++ b/tests/Fist/regtest-5/acn-2.inp @@ -2,7 +2,7 @@ METHOD FIST &MM &FORCEFIELD - PARM_FILE_NAME ../sample_pot/acn.pot + PARM_FILE_NAME ../sample_pot/acn.pot PARMTYPE CHM &CHARGE ATOM CT diff --git a/tests/Fist/regtest-5/arginine.inp b/tests/Fist/regtest-5/arginine.inp index ffc3b20a66..3c19a9addb 100644 --- a/tests/Fist/regtest-5/arginine.inp +++ b/tests/Fist/regtest-5/arginine.inp @@ -55,7 +55,7 @@ &IMPROPER REMOVE ATOMS 26 28 27 25 ATOMS 29 30 31 25 - &END + &END &END &END TOPOLOGY &END SUBSYS diff --git a/tests/Fist/regtest-5/arginine_crossC.inp b/tests/Fist/regtest-5/arginine_crossC.inp index a6722f82fc..ee58d7d341 100644 --- a/tests/Fist/regtest-5/arginine_crossC.inp +++ b/tests/Fist/regtest-5/arginine_crossC.inp @@ -58,11 +58,11 @@ &IMPROPER REMOVE ATOMS 26 28 27 25 ATOMS 29 30 31 25 - &END + &END &IMPROPER ADD ATOMS 26 28 27 25 ATOMS 29 30 31 25 - &END + &END &END &END TOPOLOGY &END SUBSYS diff --git a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp index 1831da69d1..463a9b9f6a 100644 --- a/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp +++ b/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp @@ -142,27 +142,27 @@ Ar 2.5394666990 5.0789333979 5.0789333979 RSTART 4.3 RCUT 4.4 L 6 - ATOMS_FROM 1 2 3 4 5 6 7 8 9 10 - ATOMS_FROM 11 12 13 14 15 16 17 18 19 20 - ATOMS_FROM 21 22 23 24 25 26 27 28 29 30 - ATOMS_FROM 31 32 33 34 35 36 37 38 39 40 - ATOMS_FROM 41 42 43 44 45 46 47 48 49 50 - ATOMS_FROM 51 52 53 54 55 56 57 58 59 60 + ATOMS_FROM 1 2 3 4 5 6 7 8 9 10 + ATOMS_FROM 11 12 13 14 15 16 17 18 19 20 + ATOMS_FROM 21 22 23 24 25 26 27 28 29 30 + ATOMS_FROM 31 32 33 34 35 36 37 38 39 40 + ATOMS_FROM 41 42 43 44 45 46 47 48 49 50 + ATOMS_FROM 51 52 53 54 55 56 57 58 59 60 ATOMS_FROM 61 62 63 64 65 66 67 68 69 70 - ATOMS_FROM 71 72 73 74 75 76 77 78 79 80 - ATOMS_FROM 81 82 83 84 85 86 87 88 89 90 - ATOMS_FROM 91 92 93 94 95 96 97 98 99 100 + ATOMS_FROM 71 72 73 74 75 76 77 78 79 80 + ATOMS_FROM 81 82 83 84 85 86 87 88 89 90 + ATOMS_FROM 91 92 93 94 95 96 97 98 99 100 ATOMS_FROM 101 102 103 104 105 106 107 108 - ATOMS_TO 1 2 3 4 5 6 7 8 9 10 - ATOMS_TO 11 12 13 14 15 16 17 18 19 20 - ATOMS_TO 21 22 23 24 25 26 27 28 29 30 - ATOMS_TO 31 32 33 34 35 36 37 38 39 40 - ATOMS_TO 41 42 43 44 45 46 47 48 49 50 - ATOMS_TO 51 52 53 54 55 56 57 58 59 60 - ATOMS_TO 61 62 63 64 65 66 67 68 69 70 - ATOMS_TO 71 72 73 74 75 76 77 78 79 80 - ATOMS_TO 81 82 83 84 85 86 87 88 89 90 - ATOMS_TO 91 92 93 94 95 96 97 98 99 100 + ATOMS_TO 1 2 3 4 5 6 7 8 9 10 + ATOMS_TO 11 12 13 14 15 16 17 18 19 20 + ATOMS_TO 21 22 23 24 25 26 27 28 29 30 + ATOMS_TO 31 32 33 34 35 36 37 38 39 40 + ATOMS_TO 41 42 43 44 45 46 47 48 49 50 + ATOMS_TO 51 52 53 54 55 56 57 58 59 60 + ATOMS_TO 61 62 63 64 65 66 67 68 69 70 + ATOMS_TO 71 72 73 74 75 76 77 78 79 80 + ATOMS_TO 81 82 83 84 85 86 87 88 89 90 + ATOMS_TO 91 92 93 94 95 96 97 98 99 100 ATOMS_TO 101 102 103 104 105 106 107 108 &END QPARM &END COLVAR diff --git a/tests/Fist/regtest-5/liquid.inp b/tests/Fist/regtest-5/liquid.inp index 8ba2c58049..a43988d78b 100644 --- a/tests/Fist/regtest-5/liquid.inp +++ b/tests/Fist/regtest-5/liquid.inp @@ -9,19 +9,19 @@ &END &CHARGE ATOM YC -CHARGE 0.48 +CHARGE 0.48 &END CHARGE &CHARGE ATOM CT -CHARGE -0.48 +CHARGE -0.48 &END CHARGE &CHARGE ATOM YN -CHARGE -0.531 +CHARGE -0.531 &END CHARGE &CHARGE ATOM HC -CHARGE 0.177 +CHARGE 0.177 &END CHARGE &CHARGE ATOM TI @@ -769,7 +769,7 @@ HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 &GLOBAL PROJECT liquid RUN_TYPE MD - PRINT_LEVEL LOW + PRINT_LEVEL LOW &END GLOBAL &MOTION &MD @@ -783,6 +783,6 @@ HC 4.9104853358008098E+00 1.2296750774155697E+01 2.5939113938477572E+01 &EACH MD 4 &END - &END + &END &END &END MOTION diff --git a/tests/Fist/regtest-5/phenobenz.inp b/tests/Fist/regtest-5/phenobenz.inp index 5ce1c68c83..d21875ac9e 100644 --- a/tests/Fist/regtest-5/phenobenz.inp +++ b/tests/Fist/regtest-5/phenobenz.inp @@ -7,12 +7,12 @@ &spline rcut_nb 9.0 &end - &bond + &bond atoms C H K 0.1 R0 [angstrom] 1.1 &end - &bond + &bond atoms O H K 0.1 R0 [angstrom] 1.0 @@ -64,56 +64,56 @@ ABC 20.0 20.0 20.0 &END CELL &COORD - H 0.000 -2.462 4.000 X - C 1.200 0.693 0.000 X - H 2.132 1.231 4.000 X - C 0.000 1.386 0.000 X - H 2.124 0.813 10.000 X - H -2.111 -1.690 10.000 X - C 1.200 -0.693 0.000 X - C 0.000 0.934 10.000 X - H 2.132 -1.231 4.000 X - C -1.200 0.693 4.000 X - H 2.132 1.231 0.000 X - C 0.000 -1.386 0.000 X - H -2.132 1.231 0.000 X - C 0.000 -1.386 4.000 X - H 0.000 -2.462 0.000 X - O 0.049 2.286 10.000 X - H -2.132 -1.231 4.000 X - C 0.000 0.934 14.000 X - C -1.200 -0.693 0.000 X - H 2.149 -1.656 14.000 X - O 0.049 2.286 14.000 X - H 0.000 2.462 0.000 X - H 0.028 -2.919 14.000 X - C 0.019 -1.844 14.000 X - H -0.825 2.652 10.000 X - C 1.200 -0.693 4.000 X - C 1.210 -1.131 10.000 X - H 2.132 -1.231 0.000 X - H -2.132 1.231 4.000 X - C 0.019 -1.844 10.000 X - C 0.000 1.386 4.000 X - C -1.195 0.234 10.000 X - H 0.028 -2.919 10.000 X - C 1.210 -1.131 14.000 X - C -1.179 -1.153 14.000 X - H -2.133 0.765 10.000 X - H -2.132 -1.231 0.000 X - H 2.124 0.813 14.000 X - H 2.149 -1.656 10.000 X - C -1.179 -1.153 10.000 X - H -2.111 -1.690 14.000 X - C -1.200 0.693 0.000 X - H 0.000 2.462 4.000 X - C 1.209 0.251 10.000 X - C -1.200 -0.693 4.000 X - C 1.209 0.251 14.000 X - C 1.200 0.693 4.000 X - C -1.195 0.234 14.000 X - H -2.133 0.765 14.000 X - H -0.825 2.652 14.000 X + H 0.000 -2.462 4.000 X + C 1.200 0.693 0.000 X + H 2.132 1.231 4.000 X + C 0.000 1.386 0.000 X + H 2.124 0.813 10.000 X + H -2.111 -1.690 10.000 X + C 1.200 -0.693 0.000 X + C 0.000 0.934 10.000 X + H 2.132 -1.231 4.000 X + C -1.200 0.693 4.000 X + H 2.132 1.231 0.000 X + C 0.000 -1.386 0.000 X + H -2.132 1.231 0.000 X + C 0.000 -1.386 4.000 X + H 0.000 -2.462 0.000 X + O 0.049 2.286 10.000 X + H -2.132 -1.231 4.000 X + C 0.000 0.934 14.000 X + C -1.200 -0.693 0.000 X + H 2.149 -1.656 14.000 X + O 0.049 2.286 14.000 X + H 0.000 2.462 0.000 X + H 0.028 -2.919 14.000 X + C 0.019 -1.844 14.000 X + H -0.825 2.652 10.000 X + C 1.200 -0.693 4.000 X + C 1.210 -1.131 10.000 X + H 2.132 -1.231 0.000 X + H -2.132 1.231 4.000 X + C 0.019 -1.844 10.000 X + C 0.000 1.386 4.000 X + C -1.195 0.234 10.000 X + H 0.028 -2.919 10.000 X + C 1.210 -1.131 14.000 X + C -1.179 -1.153 14.000 X + H -2.133 0.765 10.000 X + H -2.132 -1.231 0.000 X + H 2.124 0.813 14.000 X + H 2.149 -1.656 10.000 X + C -1.179 -1.153 10.000 X + H -2.111 -1.690 14.000 X + C -1.200 0.693 0.000 X + H 0.000 2.462 4.000 X + C 1.209 0.251 10.000 X + C -1.200 -0.693 4.000 X + C 1.209 0.251 14.000 X + C 1.200 0.693 4.000 X + C -1.195 0.234 14.000 X + H -2.133 0.765 14.000 X + H -0.825 2.652 14.000 X &END COORD &TOPOLOGY &DUMP_PDB diff --git a/tests/Fist/regtest-5/wat125.inp b/tests/Fist/regtest-5/wat125.inp index ef953db008..35f6d57807 100644 --- a/tests/Fist/regtest-5/wat125.inp +++ b/tests/Fist/regtest-5/wat125.inp @@ -27,7 +27,7 @@ &END MM &SUBSYS &CELL - ABC 15.0 15.0 15.0 + ABC 15.0 15.0 15.0 &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/wat125.xyz diff --git a/tests/Fist/regtest-5/wat125_Tanneal.inp b/tests/Fist/regtest-5/wat125_Tanneal.inp index 0a2bc28f33..72f91fc22b 100644 --- a/tests/Fist/regtest-5/wat125_Tanneal.inp +++ b/tests/Fist/regtest-5/wat125_Tanneal.inp @@ -28,7 +28,7 @@ &SUBSYS SEED 1 2 3 4 5 6 &CELL - ABC 15.0 15.0 15.0 + ABC 15.0 15.0 15.0 &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/wat125.xyz diff --git a/tests/Fist/regtest-5/wat125_Tanneal_restart.inp b/tests/Fist/regtest-5/wat125_Tanneal_restart.inp index 0e64dc3d23..462cbd75ed 100644 --- a/tests/Fist/regtest-5/wat125_Tanneal_restart.inp +++ b/tests/Fist/regtest-5/wat125_Tanneal_restart.inp @@ -28,7 +28,7 @@ &SUBSYS SEED 1 2 3 4 5 6 &CELL - ABC 15.0 15.0 15.0 + ABC 15.0 15.0 15.0 &END CELL &TOPOLOGY COORD_FILE_NAME ../sample_xyz/wat125.xyz diff --git a/tests/Fist/regtest-5/water_tip4p.inp b/tests/Fist/regtest-5/water_tip4p.inp index 7aba2a4a52..d9e38c15c6 100644 --- a/tests/Fist/regtest-5/water_tip4p.inp +++ b/tests/Fist/regtest-5/water_tip4p.inp @@ -16,7 +16,7 @@ ! ![ bondtypes ] !; i j func b0 kb -! OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98 +! OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98 ! OW LP 1 0.01750 753120.0 ; -idem- ! ![ angletypes ] @@ -24,73 +24,73 @@ ! HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98 ! HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98 &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 + ATOMS HW OW HW + THETA0 [deg] 109.500 !K [rad^2kjmol] 627.600 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW OW MW + ATOMS HW OW MW THETA0 [deg] 54.750 - !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 + !K [rad^2kjmol] 418.400 + K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 + ATOMS MW HW OW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 + ATOMS MW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 + ATOMS OW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 + ATOMS OW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 + ATOMS HW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BOND ATOMS OW HW - K [nm^-2kjmol] 502080.0 - !K [nm^-2kjmol] 0.0 + K [nm^-2kjmol] 502080.0 + !K [nm^-2kjmol] 0.0 R0 [nm] 0.09572 KIND G87 &END BOND &BOND ATOMS OW MW - !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 + !K [nm^-2kjmol] 753120.0 + K [nm^-2kjmol] 00.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &NONBONDED @@ -111,32 +111,32 @@ &END LENNARD-JONES &LENNARD-JONES ATOMS HW HW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS HW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS MW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &END NONBONDED &CHARGE - ATOM OW + ATOM OW ! CHARGE -1.04 CHARGE 0.000000 &END CHARGE &CHARGE - ATOM HW + ATOM HW CHARGE 0.52 !CHARGE 0.00 &END CHARGE &CHARGE - ATOM MW + ATOM MW CHARGE -1.04 ! CHARGE 0.00 &END CHARGE @@ -167,7 +167,7 @@ &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H @@ -183,14 +183,14 @@ &END FORCE_EVAL &GLOBAL PROJECT water_tip4p - RUN_TYPE MD + RUN_TYPE MD &END GLOBAL &MOTION &MD ENSEMBLE NVE - STEPS 200 + STEPS 200 TIMESTEP 1.0 - TEMPERATURE 100 + TEMPERATURE 100 &END MD &CONSTRAINT &G3X3 @@ -202,7 +202,7 @@ &VIRTUAL_SITE INTERMOLECULAR FALSE ATOMS 4 2 1 3 - PARAMETERS 0.128012065 0.128012065 + PARAMETERS 0.128012065 0.128012065 MOLECULE 1 &END VIRTUAL_SITE &END CONSTRAINT diff --git a/tests/Fist/regtest-6/C_tersoff.inp b/tests/Fist/regtest-6/C_tersoff.inp index 10854d4b13..68ddac026f 100644 --- a/tests/Fist/regtest-6/C_tersoff.inp +++ b/tests/Fist/regtest-6/C_tersoff.inp @@ -17,7 +17,7 @@ &END &PRINT &ENERGY - &EACH + &EACH MD 1 &END FILENAME md1.ener @@ -64,7 +64,7 @@ &END &NONBONDED &TERSOFF - ATOMS C C + ATOMS C C A 1.3936E3 B 3.467E2 lambda1 3.4879 diff --git a/tests/Fist/regtest-6/SiH_tersoff.inp b/tests/Fist/regtest-6/SiH_tersoff.inp index 54084ae44f..f05026d9c3 100644 --- a/tests/Fist/regtest-6/SiH_tersoff.inp +++ b/tests/Fist/regtest-6/SiH_tersoff.inp @@ -76,11 +76,11 @@ ATOMS H H - A 86.7120 + A 86.7120 - B 43.5310 + B 43.5310 - lambda1 3.7879 + lambda1 3.7879 lambda2 1.9800 @@ -94,25 +94,25 @@ d 1.0 - h 1.0 + h 1.0 - lambda3 0.0 + lambda3 0.0 bigR 0.9 bigD 0.1 - RCUT 8.0 + RCUT 8.0 &END TERSOFF &TERSOFF - ATOMS Si H + ATOMS Si H A 398.4373596941 - B 111.7087902328 + B 111.7087902328 lambda1 3.1339 @@ -130,13 +130,13 @@ h -5.9826E-1 - lambda3 0.0 + lambda3 0.0 bigR 1.6015617378 bigD 0.1224744871 - RCUT 8.0 + RCUT 8.0 &END TERSOFF @@ -160,7 +160,7 @@ &END - &FF_INFO + &FF_INFO &END diff --git a/tests/Fist/regtest-6/Si_tersoff_3.inp b/tests/Fist/regtest-6/Si_tersoff_3.inp index 3aebd8f447..1a132fa67c 100644 --- a/tests/Fist/regtest-6/Si_tersoff_3.inp +++ b/tests/Fist/regtest-6/Si_tersoff_3.inp @@ -113,5 +113,5 @@ SI 9.504075 6.788625 9.504075 &END FILENAME file.restart &END - &END + &END &END MOTION diff --git a/tests/Fist/regtest-6/argon_ext.inp b/tests/Fist/regtest-6/argon_ext.inp index 690589edda..c45818e589 100644 --- a/tests/Fist/regtest-6/argon_ext.inp +++ b/tests/Fist/regtest-6/argon_ext.inp @@ -29,7 +29,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 0.0 0.0 0.0 + Ar 0.0 0.0 0.0 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/cf_genpot.inp b/tests/Fist/regtest-6/cf_genpot.inp index 20b5006d54..01cf173890 100644 --- a/tests/Fist/regtest-6/cf_genpot.inp +++ b/tests/Fist/regtest-6/cf_genpot.inp @@ -14,7 +14,7 @@ &NONBONDED &GENPOT atoms O O - FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) + FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 VARIABLES r @@ -22,7 +22,7 @@ &END GENPOT &GENPOT atoms O H - FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) + FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 VARIABLES r @@ -30,8 +30,8 @@ &END GENPOT &GENPOT atoms H H - FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) - PARAMETERS a1 a2 a3 a4 a5 a6 + FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) + PARAMETERS a1 a2 a3 a4 a5 a6 VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 VARIABLES r RCUT 5.0 diff --git a/tests/Fist/regtest-6/cf_genpot_debug.inp b/tests/Fist/regtest-6/cf_genpot_debug.inp index 56d253462d..3c27655d6d 100644 --- a/tests/Fist/regtest-6/cf_genpot_debug.inp +++ b/tests/Fist/regtest-6/cf_genpot_debug.inp @@ -14,7 +14,7 @@ &NONBONDED &GENPOT atoms O O - FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) + FUNCTION a1/(r**a2)-a3*EXP(-a4*(r-a5)**2)-a6*EXP(-a7*(r-a8)**2) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 VALUES 1.1980729808482192E+04 8.8590999999999998 3.9840036159964918E-04 1.1201140711367266 6.4250688553322552 3.9840036159964918E-04 0.4200427766762724 8.5037676026456328 VARIABLES r @@ -22,7 +22,7 @@ &END GENPOT &GENPOT atoms O H - FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) + FUNCTION a1/(r**a2)-a3/(1.0+EXP(a4*(r-a5)))-a6/(1.0+EXP(a7*(r-a8))) PARAMETERS a1 a2 a3 a4 a5 a6 a7 a8 VALUES 3.4655842820128613 9.1991200000000006 1.5936014463985966E-02 21.1670883320000023 1.9842124406173143 6.3744057855943869E-03 2.9067968640523154 4.1573974946267542 VARIABLES r @@ -30,8 +30,8 @@ &END GENPOT &GENPOT atoms H H - FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) - PARAMETERS a1 a2 a3 a4 a5 a6 + FUNCTION a1/(1.0+EXP(a2*(r-a3)))-a4*EXP(-a5*(r-a6)**2) + PARAMETERS a1 a2 a3 a4 a5 a6 VALUES 2.8684826035174742E-02 21.1670883320000023 3.8739385745385655 2.7091224588776143E-02 2.1343129559919420 2.7448461067819574 VARIABLES r RCUT 5.0 diff --git a/tests/Fist/regtest-6/cubane_0.inp b/tests/Fist/regtest-6/cubane_0.inp index 4a6a33e6bd..7603d07453 100644 --- a/tests/Fist/regtest-6/cubane_0.inp +++ b/tests/Fist/regtest-6/cubane_0.inp @@ -6,7 +6,7 @@ ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.83333333333333333333 parm_file_name ../sample_pot/cubane.pot parmtype CHM diff --git a/tests/Fist/regtest-6/cubane_15.inp b/tests/Fist/regtest-6/cubane_15.inp index 95d3ad85ff..aea03c06ee 100644 --- a/tests/Fist/regtest-6/cubane_15.inp +++ b/tests/Fist/regtest-6/cubane_15.inp @@ -6,7 +6,7 @@ ! VDW_SCALE14 0.5 ! EI_SCALE14 0.5 ! PARM94 and Following - VDW_SCALE14 0.5 + VDW_SCALE14 0.5 EI_SCALE14 0.83333333333333333333 parm_file_name ../sample_pot/cubane.pot parmtype CHM diff --git a/tests/Fist/regtest-6/extern_pot-test-01.inp b/tests/Fist/regtest-6/extern_pot-test-01.inp index d56a8b794b..c28cc2a74c 100644 --- a/tests/Fist/regtest-6/extern_pot-test-01.inp +++ b/tests/Fist/regtest-6/extern_pot-test-01.inp @@ -6,11 +6,11 @@ &END &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z - ATOMS_LIST 2 + ATOMS_LIST 2 &END &EXTERNAL_POTENTIAL FUNCTION sin(0.5*X)+cos(2.0*Y)-0.03*Z - ATOMS_LIST 3 + ATOMS_LIST 3 &END &MM &FORCEFIELD @@ -38,9 +38,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/extern_pot-test-02.inp b/tests/Fist/regtest-6/extern_pot-test-02.inp index 3da8965b36..ced3a246fc 100644 --- a/tests/Fist/regtest-6/extern_pot-test-02.inp +++ b/tests/Fist/regtest-6/extern_pot-test-02.inp @@ -34,9 +34,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/extern_pot-test-03.inp b/tests/Fist/regtest-6/extern_pot-test-03.inp index 450b84df7b..353eac208c 100644 --- a/tests/Fist/regtest-6/extern_pot-test-03.inp +++ b/tests/Fist/regtest-6/extern_pot-test-03.inp @@ -29,9 +29,9 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - Ar 2.5 2.5 2.0 - Ar 5.0 5.0 5.0 - Ar 4.0 2.0 8.0 + Ar 2.5 2.5 2.0 + Ar 5.0 5.0 5.0 + Ar 4.0 2.0 8.0 &END COORD &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-6/siepmann_sprik_H3O.inp b/tests/Fist/regtest-6/siepmann_sprik_H3O.inp index a343b35d4b..27d7d45d27 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_H3O.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_H3O.inp @@ -6,14 +6,14 @@ &MOTION &MD ENSEMBLE NVE - STEPS 2 + STEPS 2 TIMESTEP 0.1 TEMPERATURE 4000.0 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T &END @@ -26,7 +26,7 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+Y - VARIABLES X Y + VARIABLES X Y &END &PRINT &DIPOLE OFF @@ -35,8 +35,8 @@ &END &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD Pt 0.000000 0.000000 0.000000 @@ -691,7 +691,7 @@ atoms O Pt FUNCTION A/r^alpha-C/r^6 VARIABLES r - PARAMETERS A alpha C + PARAMETERS A alpha C VALUES 71059.888 11.0 29.48697 RCUT 12 &END GENPOT diff --git a/tests/Fist/regtest-6/siepmann_sprik_O.inp b/tests/Fist/regtest-6/siepmann_sprik_O.inp index 72b3d640b8..c1630fb3b2 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_O.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_O.inp @@ -6,14 +6,14 @@ &MOTION &MD ENSEMBLE NVE - STEPS 2 + STEPS 2 TIMESTEP 0.1 TEMPERATURE 4000.0 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T &END @@ -26,7 +26,7 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+Y - VARIABLES X Y + VARIABLES X Y &END &PRINT &DIPOLE OFF @@ -35,8 +35,8 @@ &END &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD Pt 0.000000 0.000000 0.000000 @@ -691,7 +691,7 @@ atoms O Pt FUNCTION A/r^alpha-C/r^6 VARIABLES r - PARAMETERS A alpha C + PARAMETERS A alpha C VALUES 71059.888 11.0 29.48697 RCUT 12 &END GENPOT diff --git a/tests/Fist/regtest-6/siepmann_sprik_OH.inp b/tests/Fist/regtest-6/siepmann_sprik_OH.inp index a7b5edc337..1d725977e5 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_OH.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_OH.inp @@ -6,14 +6,14 @@ &MOTION &MD ENSEMBLE NVE - STEPS 2 + STEPS 2 TIMESTEP 0.1 TEMPERATURE 4000.0 &END MD &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T &END @@ -26,7 +26,7 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+Y - VARIABLES X Y + VARIABLES X Y &END &PRINT &DIPOLE OFF @@ -35,8 +35,8 @@ &END &SUBSYS &CELL - ABC 33.2623 28.8060 35.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 35.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD Pt 0.000000 0.000000 0.000000 @@ -686,7 +686,7 @@ H 11.152204727 19.272265938 14.500000000 atoms O Pt FUNCTION A/r^alpha-C/r^6 VARIABLES r - PARAMETERS A alpha C + PARAMETERS A alpha C VALUES 71059.888 11.0 29.48697 RCUT 12 &END GENPOT diff --git a/tests/Fist/regtest-6/siepmann_sprik_fcc.inp b/tests/Fist/regtest-6/siepmann_sprik_fcc.inp index 7aa1e78330..967e96b02b 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_fcc.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_fcc.inp @@ -13,7 +13,7 @@ &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T &END @@ -27,7 +27,7 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+Y - VARIABLES X Y + VARIABLES X Y &END &PRINT &DIPOLE OFF @@ -36,8 +36,8 @@ &END &SUBSYS &CELL - ABC 33.2623 28.8060 25.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 25.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD Pt 0.000000 0.000000 0.000000 @@ -512,7 +512,7 @@ H 15.867622 13.837532 6.926426 atoms O Pt FUNCTION A/r^alpha-C/r^6 VARIABLES r - PARAMETERS A alpha C + PARAMETERS A alpha C VALUES 71059.888 11.0 29.48697 RCUT 12 &END GENPOT diff --git a/tests/Fist/regtest-6/siepmann_sprik_top.inp b/tests/Fist/regtest-6/siepmann_sprik_top.inp index d0169af6b8..4f91439473 100644 --- a/tests/Fist/regtest-6/siepmann_sprik_top.inp +++ b/tests/Fist/regtest-6/siepmann_sprik_top.inp @@ -13,7 +13,7 @@ &END MOTION &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 1 2 3 + FORCE_EVAL_ORDER 1 2 3 MULTIPLE_SUBSYS T &END @@ -27,7 +27,7 @@ # X: Energy force_eval 2 # Y: Energy force_eval 3 MIXING_FUNCTION X+Y - VARIABLES X Y + VARIABLES X Y &END &PRINT &DIPOLE OFF @@ -36,8 +36,8 @@ &END &SUBSYS &CELL - ABC 33.2623 28.8060 25.0 - ALPHA_BETA_GAMMA 90.0 90.0 90.0 + ABC 33.2623 28.8060 25.0 + ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD Pt 0.000000 0.000000 0.000000 @@ -513,7 +513,7 @@ H 14.4818 13.0374 6.90643 atoms O Pt FUNCTION A/r^alpha-C/r^6 VARIABLES r - PARAMETERS A alpha C + PARAMETERS A alpha C VALUES 71059.888 11.0 29.48697 RCUT 12 &END GENPOT diff --git a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp index ec57cc476e..50ba5a6e34 100644 --- a/tests/Fist/regtest-6/uo2_buckmorse_nve.inp +++ b/tests/Fist/regtest-6/uo2_buckmorse_nve.inp @@ -91,7 +91,7 @@ TEMPERATURE 300.0 &PRINT &ENERGY - &EACH + &EACH MD 1 &END &END diff --git a/tests/Fist/regtest-6/water_3_ddist.inp b/tests/Fist/regtest-6/water_3_ddist.inp index 7cc84059aa..67b17e9656 100644 --- a/tests/Fist/regtest-6/water_3_ddist.inp +++ b/tests/Fist/regtest-6/water_3_ddist.inp @@ -30,7 +30,7 @@ &END CELL &COLVAR &DISTANCE_FUNCTION - ATOMS 4 6 6 1 + ATOMS 4 6 6 1 COEFFICIENT -1.00000 # distance 1 = ( 4 - 6 ) # distance 2 = ( 6 - 1 ) diff --git a/tests/Fist/regtest-6/water_3_ddist_g.inp b/tests/Fist/regtest-6/water_3_ddist_g.inp index 336b005cb5..d83c3de9ab 100644 --- a/tests/Fist/regtest-6/water_3_ddist_g.inp +++ b/tests/Fist/regtest-6/water_3_ddist_g.inp @@ -46,7 +46,7 @@ TYPE GEO_CENTER ATOMS 1 &END - ATOMS 1 2 3 4 + ATOMS 1 2 3 4 # distance 1 = ( 4 - 6 ) # distance 2 = ( 6 - 1 ) COEFFICIENT -1.0000 diff --git a/tests/Fist/regtest-6/water_3_dist_g.inp b/tests/Fist/regtest-6/water_3_dist_g.inp index 255ac173ac..a88afa9723 100644 --- a/tests/Fist/regtest-6/water_3_dist_g.inp +++ b/tests/Fist/regtest-6/water_3_dist_g.inp @@ -33,11 +33,11 @@ &COLVAR &DISTANCE &POINT - TYPE GEO_CENTER + TYPE GEO_CENTER ATOMS 1 &END &POINT - TYPE GEO_CENTER + TYPE GEO_CENTER ATOMS 3 &END ATOMS 1 2 @@ -46,11 +46,11 @@ &COLVAR &DISTANCE &POINT - TYPE GEO_CENTER + TYPE GEO_CENTER ATOMS 2 &END &POINT - TYPE GEO_CENTER + TYPE GEO_CENTER ATOMS 3 &END ATOMS 1 2 diff --git a/tests/Fist/regtest-7-1/pmeis_zbluo_forcefield.inc b/tests/Fist/regtest-7-1/pmeis_zbluo_forcefield.inc index 9c610a3eb2..30ee9a58bf 100644 --- a/tests/Fist/regtest-7-1/pmeis_zbluo_forcefield.inc +++ b/tests/Fist/regtest-7-1/pmeis_zbluo_forcefield.inc @@ -29,27 +29,27 @@ B [angstrom^-1] 2.35159661652 C [eV*angstrom^6] 0.0 RCUT 10.4 - RMIN [angstrom] 0.8 + RMIN [angstrom] 0.8 &END WILLIAMS - &GENPOT + &GENPOT atoms U O - FUNCTION P/X*(a1*EXP(-3.2*X/AU)+a2*EXP(-0.9423*X/AU)+a3*EXP(-0.4029*X/AU)+a4*EXP(-0.2016*X/AU)) - PARAMETERS P AU a1 a2 a3 a4 - VALUES 51.11239406426095344911 .37659841887685972746 0.1818 0.5099 0.2802 0.02817 - VARIABLES X - RMAX [angstrom] 0.4 + FUNCTION P/X*(a1*EXP(-3.2*X/AU)+a2*EXP(-0.9423*X/AU)+a3*EXP(-0.4029*X/AU)+a4*EXP(-0.2016*X/AU)) + PARAMETERS P AU a1 a2 a3 a4 + VALUES 51.11239406426095344911 .37659841887685972746 0.1818 0.5099 0.2802 0.02817 + VARIABLES X + RMAX [angstrom] 0.4 RCUT 10.4 - &END - &GENPOT + &END + &GENPOT atoms U O - FUNCTION a0 + a1*X + a2*X**2 + a3 *X**3 + a4* X**4 + a5 * X**5 - PARAMETERS a0 a1 a2 a3 a4 a5 - VALUES 103.31962895 -182.45077437 32.96257294 140.94822916 -111.18252029 24.77706269 - VARIABLES X - RMIN [angstrom] 0.4 - RMAX [angstrom] 0.8 + FUNCTION a0 + a1*X + a2*X**2 + a3 *X**3 + a4* X**4 + a5 * X**5 + PARAMETERS a0 a1 a2 a3 a4 a5 + VALUES 103.31962895 -182.45077437 32.96257294 140.94822916 -111.18252029 24.77706269 + VARIABLES X + RMIN [angstrom] 0.4 + RMAX [angstrom] 0.8 RCUT 10.4 - &END + &END &BUCK4RANGES atoms O O A [eV] 20908.03 diff --git a/tests/Fist/regtest-7-1/uo2_nvt-1.inp b/tests/Fist/regtest-7-1/uo2_nvt-1.inp index 893c009d49..8881cf2a1b 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt-1.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt-1.inp @@ -7,7 +7,7 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.01 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O # This value is wrong.. but needs for debugging.. @@ -15,7 +15,7 @@ SHELL_CHARGE -3.186267 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -103,7 +103,7 @@ &END &END &PRINT - &ENERGY + &ENERGY &EACH MD 10 &END diff --git a/tests/Fist/regtest-7-1/uo2_nvt.inp b/tests/Fist/regtest-7-1/uo2_nvt.inp index 56f702bb23..522fc1af09 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.01 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -110,7 +110,7 @@ &END &END &PRINT - &ENERGY + &ENERGY &EACH MD 10 &END diff --git a/tests/Fist/regtest-7-1/uo2_nvt_0.inp b/tests/Fist/regtest-7-1/uo2_nvt_0.inp index 314d3cf116..94828b5d89 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_0.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_0.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -71,7 +71,7 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - U 0.0 0.0 0.0 + U 0.0 0.0 0.0 &END &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-7-1/uo2_nvt_1.inp b/tests/Fist/regtest-7-1/uo2_nvt_1.inp index 14ec9caf28..2b72b41e05 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_1.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -76,8 +76,8 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 &END &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-7-1/uo2_nvt_2.inp b/tests/Fist/regtest-7-1/uo2_nvt_2.inp index 119d5b06ba..4546128504 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_2.inp @@ -12,18 +12,18 @@ CHARGE 0.0 &END &SHELL U - CORE_CHARGE 6.840000 + CORE_CHARGE 6.840000 SHELL_CHARGE -2.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -76,8 +76,8 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 &END &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-7-1/uo2_nvt_3.inp b/tests/Fist/regtest-7-1/uo2_nvt_3.inp index e044f24797..f52f55bd69 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_3.inp @@ -16,14 +16,14 @@ SHELL_CHARGE -2.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE -3.186267 SHELL_CHARGE 1.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -76,8 +76,8 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 &END &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-7-1/uo2_nvt_4.inp b/tests/Fist/regtest-7-1/uo2_nvt_4.inp index cfffaad1ed..fab239fe9d 100644 --- a/tests/Fist/regtest-7-1/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7-1/uo2_nvt_4.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE -3.186267 SHELL_CHARGE 1.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -76,8 +76,8 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - O 0.0 0.0 0.0 - U 5.0 0.0 0.0 + O 0.0 0.0 0.0 + U 5.0 0.0 0.0 &END &TOPOLOGY &END TOPOLOGY diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp index 84257ccfe3..9137a06810 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -98,7 +98,7 @@ TEMP_KIND &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &END &PRINT &ENERGY diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp index 59feb59424..b60e7ac9f7 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -103,7 +103,7 @@ TEMP_KIND &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE REGION MASSIVE diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp index 1de19435e4..641b833394 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -104,7 +104,7 @@ TEMP_KIND &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE REGION MASSIVE diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp index 4c6bf973eb..bbfa20fbca 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -99,7 +99,7 @@ ANNEALING 0.9 &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE # TYPE CSVR diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp index 2852ab009f..b83c4b0e25 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -100,7 +100,7 @@ ANNEALING_CELL 0.9 &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE # TYPE CSVR diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp index a39eb5b967..6f241795ed 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -102,7 +102,7 @@ TEMP_KIND &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE REGION MASSIVE diff --git a/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp b/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp index 53922f1229..d3a686da93 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -104,7 +104,7 @@ TEMP_KIND &SHELL TEMPERATURE 5 - TEMP_TOL 25 + TEMP_TOL 25 &THERMOSTAT TYPE NOSE # TYPE CSVR diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt300.inp b/tests/Fist/regtest-7-1/uo2_shell_npt300.inp index 957c4f14b0..e2c6134c7c 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt300.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt300.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp index cf63fc98a7..eb71cd6e01 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Fist &MM -@include pmeis_forcefield.inc +@include pmeis_forcefield.inc &POISSON &EWALD EWALD_TYPE spme diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp index ee77b5fd30..844048d976 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -107,7 +107,7 @@ DISPLACEMENT_TOL [angstrom] 0.5 &END - + &END &END MD diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp index 8df7054820..b73854144e 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 -# +# &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp index 091f26f8ab..b5a750173b 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_npti.inp b/tests/Fist/regtest-7-1/uo2_shell_npti.inp index f6300dbd43..52c2971582 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npti.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npti.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp b/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp index 607c095b34..d4a9d3bec7 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp @@ -15,14 +15,14 @@ ## SHELL_CHARGE 6.840000 ## MASS_FRACTION 0.1 ## SPRING [eV*angstrom^-2] 171.556 - + ## &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp index 28bc8a3578..c3feeb1dbc 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Fist &MM -@include pmeis_forcefield.inc +@include pmeis_forcefield.inc &POISSON &EWALD EWALD_TYPE spme @@ -44,8 +44,8 @@ &DEFINE_REGION TEMPERATURE 100 TEMP_TOL 10 - LIST 45 46 47 48 51 52 53 54 55 56 58 60 61 62 63 64 66 67 68 69 70 71 72 - LIST 75 76 79 80 82 84 86 88 90 91 92 94 95 96 + LIST 45 46 47 48 51 52 53 54 55 56 58 60 61 62 63 64 66 67 68 69 70 71 72 + LIST 75 76 79 80 82 84 86 88 90 91 92 94 95 96 &END &DEFINE_REGION TEMPERATURE 500000 diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp index 9690fdfca6..94394953d3 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp index 7f92ca9573..438ee5fd79 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp index 6b571a8869..c535bafdbe 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp index 85ca51d227..67a0474b0d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp index 5ae8f925a8..2f0d655a29 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Fist &MM -@include pmeis_forcefield.inc +@include pmeis_forcefield.inc &POISSON &EWALD EWALD_TYPE spme diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt.inp index 5d8ee56c67..cdd1fea21d 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp index 9812022059..56bd136fe4 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp index 8d501ad232..98ebc8926f 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp index 3be6bd2a66..0e31c7a407 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp index eb9eddde88..05376349f8 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp index eb2ca8104e..4c5fbb694c 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp index 38e267663b..edf69c43df 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp index 24423d9c73..f40eaa831b 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp index 2e12ef4fa4..23465dda33 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS @@ -131,7 +131,7 @@ &STRESS &END &RESTART - &EACH + &EACH MD 5 &END &END diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp index 24230fa4bb..e80e7eefcb 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp index d203ac6e31..d6777e5939 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp @@ -16,14 +16,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp index 1959c62e15..ccac1770e1 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp @@ -17,14 +17,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp index 147addbe26..d6a2639a14 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp index 85c8505ed4..d24c3eff50 100644 --- a/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp +++ b/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp @@ -15,14 +15,14 @@ SHELL_CHARGE 6.840000 MASS_FRACTION 0.1 SPRING [eV*angstrom^-2] 171.556 - + &END SHELL &SHELL O CORE_CHARGE 1.186267 SHELL_CHARGE -3.186267 MASS_FRACTION 0.2 SPRING [eV*angstrom^-2] 70.824 - + &END SHELL &NONBONDED &WILLIAMS diff --git a/tests/Fist/regtest-8/G87.inp b/tests/Fist/regtest-8/G87.inp index c5c658f781..136279acb4 100644 --- a/tests/Fist/regtest-8/G87.inp +++ b/tests/Fist/regtest-8/G87.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/G87_2.inp b/tests/Fist/regtest-8/G87_2.inp index c46ad43c04..98371f1e53 100644 --- a/tests/Fist/regtest-8/G87_2.inp +++ b/tests/Fist/regtest-8/G87_2.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/G96.inp b/tests/Fist/regtest-8/G96.inp index a4771250aa..fad776f98c 100644 --- a/tests/Fist/regtest-8/G96.inp +++ b/tests/Fist/regtest-8/G96.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/G96_ei_scale.inp b/tests/Fist/regtest-8/G96_ei_scale.inp index 7c1674cfc8..e447f7d08f 100644 --- a/tests/Fist/regtest-8/G96_ei_scale.inp +++ b/tests/Fist/regtest-8/G96_ei_scale.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/water.inp b/tests/Fist/regtest-8/water.inp index bd29679aa8..f5cad27340 100644 --- a/tests/Fist/regtest-8/water.inp +++ b/tests/Fist/regtest-8/water.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/water_2.inp b/tests/Fist/regtest-8/water_2.inp index e07adf5415..e880e40730 100644 --- a/tests/Fist/regtest-8/water_2.inp +++ b/tests/Fist/regtest-8/water_2.inp @@ -43,7 +43,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-8/water_vel.inp b/tests/Fist/regtest-8/water_vel.inp index 08f0022c3f..320fe6cecf 100644 --- a/tests/Fist/regtest-8/water_vel.inp +++ b/tests/Fist/regtest-8/water_vel.inp @@ -44,7 +44,7 @@ #GTOP_INFO #G96_INFO &END TOPOLOGY_INFO - &END + &END &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp index 1fbed5dc94..863cc6cb83 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp @@ -180,7 +180,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME GLOBAL COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp index 001ac4f456..9c0ae66223 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp @@ -179,7 +179,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME GLOBAL COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp index 443a79ff3e..26fafee3de 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp @@ -181,7 +181,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME GLOBAL COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp index 153dfc472d..1f377ec8d0 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp @@ -173,7 +173,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MASSIVE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp index c759fb14d0..6dc4c55e69 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp @@ -172,7 +172,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MASSIVE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp index 4a6477c0cb..5323bc08db 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp @@ -174,7 +174,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MASSIVE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp index 04c3ff3409..0095c58c0e 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp @@ -180,7 +180,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp index 06c132e900..16045a3572 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp @@ -179,7 +179,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp index 8cfbe7a5bb..e70cec716a 100644 --- a/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp +++ b/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp @@ -181,7 +181,7 @@ &END &END &END MD - &PRINT + &PRINT &RESTART FILENAME MOLECULE COMMON_ITERATION_LEVELS 100 diff --git a/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp b/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp index 8ae78c0f5d..40522f53a2 100644 --- a/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp +++ b/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp @@ -26,7 +26,7 @@ &VIRTUAL_SITE INTERMOLECULAR FALSE ATOMS 4 2 1 3 - PARAMETERS 0.18348396 0.18348396 + PARAMETERS 0.18348396 0.18348396 MOLECULE 1 &END VIRTUAL_SITE &END CONSTRAINT @@ -40,73 +40,73 @@ RCUT_NB 12.00 &END SPLINE &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 + ATOMS HW OW HW + THETA0 [deg] 109.500 !K [rad^2kjmol] 627.600 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW OW MW + ATOMS HW OW MW THETA0 [deg] 54.750 - !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 + !K [rad^2kjmol] 418.400 + K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 + ATOMS MW HW OW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 + ATOMS MW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 + ATOMS OW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 + ATOMS OW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 + ATOMS HW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BOND ATOMS OW HW - K [nm^-2kjmol] 502080.0 - !K [nm^-2kjmol] 0.0 + K [nm^-2kjmol] 502080.0 + !K [nm^-2kjmol] 0.0 R0 [nm] 0.09572 KIND G87 &END BOND &BOND ATOMS OW MW - !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 + !K [nm^-2kjmol] 753120.0 + K [nm^-2kjmol] 00.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &NONBONDED @@ -127,30 +127,30 @@ &END LENNARD-JONES &LENNARD-JONES ATOMS HW HW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS HW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS MW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &END NONBONDED &CHARGE - ATOM OW + ATOM OW CHARGE 0.000000 &END CHARGE &CHARGE - ATOM HW + ATOM HW CHARGE 0.5190 &END CHARGE &CHARGE - ATOM MW + ATOM MW CHARGE -1.038 &END CHARGE &DIPOLE @@ -196,7 +196,7 @@ &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H diff --git a/tests/Fist/regtest-pol/H2OandI-dangchang.inp b/tests/Fist/regtest-pol/H2OandI-dangchang.inp index edb961f563..8ca01aa9c9 100644 --- a/tests/Fist/regtest-pol/H2OandI-dangchang.inp +++ b/tests/Fist/regtest-pol/H2OandI-dangchang.inp @@ -26,7 +26,7 @@ &VIRTUAL_SITE INTERMOLECULAR FALSE ATOMS 4 2 1 3 - PARAMETERS 0.18348396 0.18348396 + PARAMETERS 0.18348396 0.18348396 MOLECULE 1 &END VIRTUAL_SITE &END CONSTRAINT @@ -40,73 +40,73 @@ RCUT_NB 12.00 &END SPLINE &BEND - ATOMS HW OW HW - THETA0 [deg] 109.500 + ATOMS HW OW HW + THETA0 [deg] 109.500 !K [rad^2kjmol] 627.600 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW OW MW + ATOMS HW OW MW THETA0 [deg] 54.750 - !K [rad^2kjmol] 418.400 - K [rad^2kjmol] 0.000 + !K [rad^2kjmol] 418.400 + K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW OW - THETA0 [deg] 109.500 + ATOMS MW HW OW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS MW HW HW - THETA0 [deg] 109.500 + ATOMS MW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW HW HW - THETA0 [deg] 109.500 + ATOMS OW HW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS OW MW HW - THETA0 [deg] 109.500 + ATOMS OW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BEND - ATOMS HW MW HW - THETA0 [deg] 109.500 + ATOMS HW MW HW + THETA0 [deg] 109.500 K [rad^2kjmol] 0.000 KIND G87 &END BEND &BOND ATOMS OW HW - K [nm^-2kjmol] 502080.0 - !K [nm^-2kjmol] 0.0 + K [nm^-2kjmol] 502080.0 + !K [nm^-2kjmol] 0.0 R0 [nm] 0.09572 KIND G87 &END BOND &BOND ATOMS OW MW - !K [nm^-2kjmol] 753120.0 - K [nm^-2kjmol] 00.0 - R0 [nm] 0.01750 + !K [nm^-2kjmol] 753120.0 + K [nm^-2kjmol] 00.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW HW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &BOND ATOMS HW MW - K [nm^-2kjmol] 000000.0 - R0 [nm] 0.01750 + K [nm^-2kjmol] 000000.0 + R0 [nm] 0.01750 KIND G87 &END BOND &NONBONDED @@ -137,44 +137,44 @@ &END LENNARD-JONES &LENNARD-JONES ATOMS HW HW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS HW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS MW MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.1 &END LENNARD-JONES &LENNARD-JONES ATOMS I MW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.0 &END LENNARD-JONES &LENNARD-JONES ATOMS I HW - EPSILON 0.0 + EPSILON 0.0 SIGMA 0.0 &END LENNARD-JONES &END NONBONDED &CHARGE - ATOM OW + ATOM OW CHARGE 0.000000 &END CHARGE &CHARGE - ATOM I + ATOM I CHARGE -1.000 &END CHARGE &CHARGE - ATOM HW + ATOM HW CHARGE 0.5190 &END CHARGE &CHARGE - ATOM MW + ATOM MW CHARGE -1.038 &END CHARGE &DIPOLE @@ -182,7 +182,7 @@ APOL 1.444 &END DIPOLE &DIPOLE - ATOM I + ATOM I APOL 6.920 &END DIPOLE &END FORCEFIELD @@ -233,7 +233,7 @@ &END KIND &KIND HW ELEMENT H - MASS 1.00800 + MASS 1.00800 &END KIND &KIND MW ELEMENT H diff --git a/tests/Fist/sample_pot/par_all22_prot.inp b/tests/Fist/sample_pot/par_all22_prot.inp index 9950814522..d50f3f0f39 100644 --- a/tests/Fist/sample_pot/par_all22_prot.inp +++ b/tests/Fist/sample_pot/par_all22_prot.inp @@ -48,16 +48,16 @@ C C 600.000 1.3350 ! ALLOW ARO HEM ! Heme vinyl substituent (KK, from propene (JCS)) CA CA 305.000 1.3750 ! ALLOW ARO ! benzene, JES 8/25/89 -CE1 CE1 440.000 1.3400 ! - ! for butene; from propene, yin/adm jr., 12/95 -CE1 CE2 500.000 1.3420 ! - ! for propene, yin/adm jr., 12/95 -CE1 CT2 365.000 1.5020 ! - ! for butene; from propene, yin/adm jr., 12/95 -CE1 CT3 383.000 1.5040 ! - ! for butene, yin/adm jr., 12/95 -CE2 CE2 510.000 1.3300 ! - ! for ethene, yin/adm jr., 12/95 +CE1 CE1 440.000 1.3400 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CE2 500.000 1.3420 ! + ! for propene, yin/adm jr., 12/95 +CE1 CT2 365.000 1.5020 ! + ! for butene; from propene, yin/adm jr., 12/95 +CE1 CT3 383.000 1.5040 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE2 510.000 1.3300 ! + ! for ethene, yin/adm jr., 12/95 CP1 C 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP1 CC 250.000 1.4900 ! ALLOW PRO @@ -162,10 +162,10 @@ HA CT3 322.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA CY 330.000 1.0800 ! ALLOW ARO ! JWK 05/14/91 new r0 from indole -HE1 CE1 360.500 1.1000 ! - ! for propene, yin/adm jr., 12/95 -HE2 CE2 365.000 1.1000 ! - ! for ethene, yin/adm jr., 12/95 +HE1 CE1 360.500 1.1000 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 365.000 1.1000 ! + ! for ethene, yin/adm jr., 12/95 HB CP1 330.000 1.0800 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB CT1 330.000 1.0800 ! ALLOW PEP @@ -336,14 +336,14 @@ ANGLES ! CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO ! JES 8/25/89 -CE1 CE1 CT3 48.00 123.50 ! - ! for 2-butene, yin/adm jr., 12/95 -CE1 CT2 CT3 32.00 112.20 ! - ! for 1-butene; from propene, yin/adm jr., 12/95 -CE2 CE1 CT2 48.00 126.00 ! - ! for 1-butene; from propene, yin/adm jr., 12/95 -CE2 CE1 CT3 47.00 125.20 ! - ! for propene, yin/adm jr., 12/95 +CE1 CE1 CT3 48.00 123.50 ! + ! for 2-butene, yin/adm jr., 12/95 +CE1 CT2 CT3 32.00 112.20 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT2 48.00 126.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +CE2 CE1 CT3 47.00 125.20 ! + ! for propene, yin/adm jr., 12/95 CP1 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP2 CP1 C 52.000 112.3000 ! ALLOW PRO @@ -584,8 +584,8 @@ HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent -HA CT2 CE1 45.00 111.50 ! - ! for 1-butene; from propene, yin/adm jr., 12/95 +HA CT2 CE1 45.00 111.50 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 HA CT2 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) HA CT2 CPH1 33.430 109.5000 ! ALLOW ARO @@ -608,8 +608,8 @@ HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent -HA CT3 CE1 42.00 111.50 ! - ! for 2-butene, yin/adm jr., 12/95 +HA CT3 CE1 42.00 111.50 ! + ! for 2-butene, yin/adm jr., 12/95 HA CT3 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) HA CT3 CPH1 33.430 109.5000 ! ALLOW ARO @@ -628,20 +628,20 @@ HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole -HE1 CE1 CE1 52.00 119.50 ! - ! for 2-butene, yin/adm jr., 12/95 -HE1 CE1 CE2 42.00 118.00 ! - ! for propene, yin/adm jr., 12/95 -HE1 CE1 CT2 40.00 116.00 ! - ! for 1-butene; from propene, yin/adm jr., 12/95 -HE1 CE1 CT3 22.00 117.00 ! - ! for propene, yin/adm jr., 12/95 -HE2 CE2 CE1 45.00 120.50 ! - ! for propene, yin/adm jr., 12/95 -HE2 CE2 CE2 55.50 120.50 ! - ! for ethene, yin/adm jr., 12/95 -HE2 CE2 HE2 19.00 119.00 ! - ! for propene, yin/adm jr., 12/95 +HE1 CE1 CE1 52.00 119.50 ! + ! for 2-butene, yin/adm jr., 12/95 +HE1 CE1 CE2 42.00 118.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 40.00 116.00 ! + ! for 1-butene; from propene, yin/adm jr., 12/95 +HE1 CE1 CT3 22.00 117.00 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE1 45.00 120.50 ! + ! for propene, yin/adm jr., 12/95 +HE2 CE2 CE2 55.50 120.50 ! + ! for ethene, yin/adm jr., 12/95 +HE2 CE2 HE2 19.00 119.00 ! + ! for propene, yin/adm jr., 12/95 HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB CP1 CC 50.000 112.0000 ! ALLOW PEP PRO @@ -1057,14 +1057,14 @@ CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c -CE1 CE1 CT3 HA 0.0300 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT2 CT3 0.5000 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT2 HA 0.1200 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT3 HA 0.0500 3 180.00 ! - ! for propene, yin/adm jr., 12/95 +CE1 CE1 CT3 HA 0.0300 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT2 CT3 0.5000 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT2 HA 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +CE2 CE1 CT3 HA 0.0500 3 180.00 ! + ! for propene, yin/adm jr., 12/95 CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO @@ -1215,8 +1215,8 @@ CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 -CT3 CE1 CE2 HE2 5.2000 2 180.00 ! - ! for propene, yin/adm jr., 12/95 +CT3 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP @@ -1413,16 +1413,16 @@ HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 -HE1 CE1 CE2 HE2 5.2000 2 180.00 ! - ! for propene, yin/adm jr., 12/95 -HE1 CE1 CT2 HA 0.8700 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -HE1 CE1 CT2 CT3 0.1200 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -HE1 CE1 CT3 HA 0.3400 3 0.00 ! - ! for butene, yin/adm jr., 12/95 -HE2 CE2 CE1 CT2 5.2000 2 180.00 ! - ! for butene, yin/adm jr., 12/95 +HE1 CE1 CE2 HE2 5.2000 2 180.00 ! + ! for propene, yin/adm jr., 12/95 +HE1 CE1 CT2 HA 0.8700 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +HE1 CE1 CT2 CT3 0.1200 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +HE1 CE1 CT3 HA 0.3400 3 0.00 ! + ! for butene, yin/adm jr., 12/95 +HE2 CE2 CE1 CT2 5.2000 2 180.00 ! + ! for butene, yin/adm jr., 12/95 HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 HB CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO @@ -1823,10 +1823,10 @@ X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate -X CE1 CE1 X 5.2000 2 180.00 ! - ! for butene, yin/adm jr., 12/95 -X CE2 CE2 X 4.9000 2 180.00 ! - ! for ethene, yin/adm jr., 12/95 +X CE1 CE1 X 5.2000 2 180.00 ! + ! for butene, yin/adm jr., 12/95 +X CE2 CE2 X 4.9000 2 180.00 ! + ! for ethene, yin/adm jr., 12/95 X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP @@ -1940,8 +1940,8 @@ HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO ! Heme (6-liganded): substituents (KK 05/13/91) HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK, from propene (JCS)) -HE2 HE2 CE2 CE2 3.0 0 0.00 ! - ! for ethene, yin/adm jr., 12/95 +HE2 HE2 CE2 CE2 3.0 0 0.00 ! + ! for ethene, yin/adm jr., 12/95 HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO @@ -2034,10 +2034,10 @@ CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO ! adm jr. 3/3/92, acetic acid heat of solvation CD 0.000000 -0.070000 2.000000 ! ALLOW POL ! adm jr. 3/19/92, acetate a.i. and dH of solvation -CE1 0.000000 -0.068000 2.090000 ! - ! for propene, yin/adm jr., 12/95 -CE2 0.000000 -0.064000 2.080000 ! - ! for ethene, yin/adm jr., 12/95 +CE1 0.000000 -0.068000 2.090000 ! + ! for propene, yin/adm jr., 12/95 +CE2 0.000000 -0.064000 2.080000 ! + ! for ethene, yin/adm jr., 12/95 CM 0.000000 -0.110000 2.100000 ! ALLOW HEM ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI @@ -2089,10 +2089,10 @@ H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC ! same as TIP3P hydrogen, adm jr., 7/20/89 HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 -HE1 0.000000 -0.031000 1.250000 ! - ! for propene, yin/adm jr., 12/95 -HE2 0.000000 -0.026000 1.260000 ! - ! for ethene, yin/adm jr., 12/95 +HE1 0.000000 -0.031000 1.250000 ! + ! for propene, yin/adm jr., 12/95 +HE2 0.000000 -0.026000 1.260000 ! + ! for ethene, yin/adm jr., 12/95 HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 HC 0.000000 -0.046000 0.224500 ! ALLOW POL @@ -2110,16 +2110,16 @@ HS 0.000000 -0.100000 0.450000 ! ALLOW SUL HT 0.000000 -0.046000 0.224500 ! ALLOW WAT !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete ! hydrogen wildcards -!H* 0.000000 -0.046000 0.224500 -!HA 0.000000 -0.022000 1.320000 -!HE1 0.000000 -0.031000 1.250000 -!HE2 0.000000 -0.026000 1.260000 -!HB 0.000000 -0.022000 1.320000 +!H* 0.000000 -0.046000 0.224500 +!HA 0.000000 -0.022000 1.320000 +!HE1 0.000000 -0.031000 1.250000 +!HE2 0.000000 -0.026000 1.260000 +!HB 0.000000 -0.022000 1.320000 !HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 -!HR1 0.000000 -0.046000 0.900000 -!HR2 0.000000 -0.046000 0.700000 -!HR3 0.000000 -0.007800 1.468000 -!HS 0.000000 -0.100000 0.450000 +!HR1 0.000000 -0.046000 0.900000 +!HR2 0.000000 -0.046000 0.700000 +!HR3 0.000000 -0.007800 1.468000 +!HS 0.000000 -0.100000 0.450000 ! N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -2144,9 +2144,9 @@ NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO NY 0.000000 -0.200000 1.850000 ! ALLOW ARO ! trp, JWK ! nitrogen wildcards -!N* 0.000000 -0.200000 1.850000 -!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 -!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 +!N* 0.000000 -0.200000 1.850000 +!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 +!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) diff --git a/tests/Fist/sample_pot/par_all27_prot_lipid.inp b/tests/Fist/sample_pot/par_all27_prot_lipid.inp index a2e0ae88c7..4ed8438bad 100644 --- a/tests/Fist/sample_pot/par_all27_prot_lipid.inp +++ b/tests/Fist/sample_pot/par_all27_prot_lipid.inp @@ -100,15 +100,15 @@ C C 600.000 1.3350 ! ALLOW ARO HEM ! Heme vinyl substituent (KK, from propene (JCS)) CA CA 305.000 1.3750 ! ALLOW ARO ! benzene, JES 8/25/89 -CE1 CE1 440.000 1.3400 ! +CE1 CE1 440.000 1.3400 ! ! for butene; from propene, yin/adm jr., 12/95 -CE1 CE2 500.000 1.3420 ! +CE1 CE2 500.000 1.3420 ! ! for propene, yin/adm jr., 12/95 -CE1 CT2 365.000 1.5020 ! +CE1 CT2 365.000 1.5020 ! ! for butene; from propene, yin/adm jr., 12/95 -CE1 CT3 383.000 1.5040 ! +CE1 CT3 383.000 1.5040 ! ! for butene, yin/adm jr., 12/95 -CE2 CE2 510.000 1.3300 ! +CE2 CE2 510.000 1.3300 ! ! for ethene, yin/adm jr., 12/95 CP1 C 250.000 1.4900 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -214,9 +214,9 @@ HA CT3 322.000 1.1110 ! ALLOW ALI ! alkane update, adm jr., 3/2/92 HA CY 330.000 1.0800 ! ALLOW ARO ! JWK 05/14/91 new r0 from indole -HE1 CE1 360.500 1.1000 ! +HE1 CE1 360.500 1.1000 ! ! for propene, yin/adm jr., 12/95 -HE2 CE2 365.000 1.1000 ! +HE2 CE2 365.000 1.1000 ! ! for ethene, yin/adm jr., 12/95 HB CP1 330.000 1.0800 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -432,13 +432,13 @@ ANGLES ! CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO ! JES 8/25/89 -CE1 CE1 CT3 48.00 123.50 ! +CE1 CE1 CT3 48.00 123.50 ! ! for 2-butene, yin/adm jr., 12/95 -CE1 CT2 CT3 32.00 112.20 ! +CE1 CT2 CT3 32.00 112.20 ! ! for 1-butene; from propene, yin/adm jr., 12/95 -CE2 CE1 CT2 48.00 126.00 ! +CE2 CE1 CT2 48.00 126.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 -CE2 CE1 CT3 47.00 125.20 ! +CE2 CE1 CT3 47.00 125.20 ! ! for propene, yin/adm jr., 12/95 CP1 N C 60.000 117.0000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -680,7 +680,7 @@ HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent -HA CT2 CE1 45.00 111.50 ! +HA CT2 CE1 45.00 111.50 ! ! for 1-butene; from propene, yin/adm jr., 12/95 HA CT2 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) @@ -704,7 +704,7 @@ HA CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 4/05/91, for asn,asp,gln,glu and cters HA CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO ! adm jr. 5/02/91, acetic acid pure solvent -HA CT3 CE1 42.00 111.50 ! +HA CT3 CE1 42.00 111.50 ! ! for 2-butene, yin/adm jr., 12/95 HA CT3 CPB 50.000 109.5000 ! ALLOW HEM ! Heme (6-liganded): substituents (KK 05/13/91) @@ -724,19 +724,19 @@ HA CY CA 20.000 126.40 25.00 2.18600 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole HA CY CPT 32.000 126.40 25.00 2.25500 ! ALLOW ARO ! JWK 05/14/91 new theta0 and r0UB from indole -HE1 CE1 CE1 52.00 119.50 ! +HE1 CE1 CE1 52.00 119.50 ! ! for 2-butene, yin/adm jr., 12/95 -HE1 CE1 CE2 42.00 118.00 ! +HE1 CE1 CE2 42.00 118.00 ! ! for propene, yin/adm jr., 12/95 -HE1 CE1 CT2 40.00 116.00 ! +HE1 CE1 CT2 40.00 116.00 ! ! for 1-butene; from propene, yin/adm jr., 12/95 -HE1 CE1 CT3 22.00 117.00 ! +HE1 CE1 CT3 22.00 117.00 ! ! for propene, yin/adm jr., 12/95 -HE2 CE2 CE1 45.00 120.50 ! +HE2 CE2 CE1 45.00 120.50 ! ! for propene, yin/adm jr., 12/95 -HE2 CE2 CE2 55.50 120.50 ! +HE2 CE2 CE2 55.50 120.50 ! ! for ethene, yin/adm jr., 12/95 -HE2 CE2 HE2 19.00 119.00 ! +HE2 CE2 HE2 19.00 119.00 ! ! for propene, yin/adm jr., 12/95 HB CP1 C 50.000 112.0000 ! ALLOW PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -1255,13 +1255,13 @@ CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c -CE1 CE1 CT3 HA 0.0300 3 0.00 ! +CE1 CE1 CT3 HA 0.0300 3 0.00 ! ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT2 CT3 0.5000 3 0.00 ! +CE2 CE1 CT2 CT3 0.5000 3 0.00 ! ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT2 HA 0.1200 3 0.00 ! +CE2 CE1 CT2 HA 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 -CE2 CE1 CT3 HA 0.0500 3 180.00 ! +CE2 CE1 CT3 HA 0.0500 3 180.00 ! ! for propene, yin/adm jr., 12/95 CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -1413,7 +1413,7 @@ CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP ! Gives appropriate NMA cis/trans barrier. (LK) CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO ! toluene, adm jr., 3/7/92 -CT3 CE1 CE2 HE2 5.2000 2 180.00 ! +CT3 CE1 CE2 HE2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2 @@ -1611,15 +1611,15 @@ HA CY CPT CA 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 HA CY CPT CPT 3.0000 2 180.00 ! ALLOW ARO ! JWK 09/05/89 -HE1 CE1 CE2 HE2 5.2000 2 180.00 ! +HE1 CE1 CE2 HE2 5.2000 2 180.00 ! ! for propene, yin/adm jr., 12/95 -HE1 CE1 CT2 HA 0.8700 3 0.00 ! +HE1 CE1 CT2 HA 0.8700 3 0.00 ! ! for butene, yin/adm jr., 12/95 -HE1 CE1 CT2 CT3 0.1200 3 0.00 ! +HE1 CE1 CT2 CT3 0.1200 3 0.00 ! ! for butene, yin/adm jr., 12/95 -HE1 CE1 CT3 HA 0.3400 3 0.00 ! +HE1 CE1 CT3 HA 0.3400 3 0.00 ! ! for butene, yin/adm jr., 12/95 -HE2 CE2 CE1 CT2 5.2000 2 180.00 ! +HE2 CE2 CE1 CT2 5.2000 2 180.00 ! ! for butene, yin/adm jr., 12/95 HB CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -2021,9 +2021,9 @@ X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL ! adm jr. 3/19/92, from lipid methyl acetate -X CE1 CE1 X 5.2000 2 180.00 ! +X CE1 CE1 X 5.2000 2 180.00 ! ! for butene, yin/adm jr., 12/95 -X CE2 CE2 X 4.9000 2 180.00 ! +X CE2 CE2 X 4.9000 2 180.00 ! ! for ethene, yin/adm jr., 12/95 X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -2157,7 +2157,7 @@ CTL2 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 CTL2 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 CTL3 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92 CTL3 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92 -X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium +X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium X CTL5 NTL X 0.23 3 0.00 ! tetramethylammonium X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine @@ -2230,7 +2230,7 @@ HA CPB C C 20.0000 0 0.0000 ! ALLOW HEM ARO ! Heme (6-liganded): substituents (KK 05/13/91) HA HA C C 20.0000 0 180.0000 ! ALLOW PEP POL ARO ! Heme vinyl substituent (KK, from propene (JCS)) -HE2 HE2 CE2 CE2 3.0 0 0.00 ! +HE2 HE2 CE2 CE2 3.0 0 0.00 ! ! for ethene, yin/adm jr., 12/95 HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO ! his, adm jr., 7/05/90 @@ -2329,9 +2329,9 @@ CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO ! adm jr. 3/3/92, acetic acid heat of solvation CD 0.000000 -0.070000 2.000000 ! ALLOW POL ! adm jr. 3/19/92, acetate a.i. and dH of solvation -CE1 0.000000 -0.068000 2.090000 ! +CE1 0.000000 -0.068000 2.090000 ! ! for propene, yin/adm jr., 12/95 -CE2 0.000000 -0.064000 2.080000 ! +CE2 0.000000 -0.064000 2.080000 ! ! for ethene, yin/adm jr., 12/95 CM 0.000000 -0.110000 2.100000 ! ALLOW HEM ! Heme (6-liganded): CO ligand carbon (KK 05/13/91) @@ -2384,9 +2384,9 @@ H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC ! same as TIP3P hydrogen, adm jr., 7/20/89 HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 -HE1 0.000000 -0.031000 1.250000 ! +HE1 0.000000 -0.031000 1.250000 ! ! for propene, yin/adm jr., 12/95 -HE2 0.000000 -0.026000 1.260000 ! +HE2 0.000000 -0.026000 1.260000 ! ! for ethene, yin/adm jr., 12/95 HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92 @@ -2405,16 +2405,16 @@ HS 0.000000 -0.100000 0.450000 ! ALLOW SUL HT 0.000000 -0.046000 0.224500 ! ALLOW WAT !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete ! hydrogen wildcards -!H* 0.000000 -0.046000 0.224500 -!HA 0.000000 -0.022000 1.320000 -!HE1 0.000000 -0.031000 1.250000 -!HE2 0.000000 -0.026000 1.260000 -!HB 0.000000 -0.022000 1.320000 +!H* 0.000000 -0.046000 0.224500 +!HA 0.000000 -0.022000 1.320000 +!HE1 0.000000 -0.031000 1.250000 +!HE2 0.000000 -0.026000 1.260000 +!HB 0.000000 -0.022000 1.320000 !HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 -!HR1 0.000000 -0.046000 0.900000 -!HR2 0.000000 -0.046000 0.700000 -!HR3 0.000000 -0.007800 1.468000 -!HS 0.000000 -0.100000 0.450000 +!HR1 0.000000 -0.046000 0.900000 +!HR2 0.000000 -0.046000 0.700000 +!HR3 0.000000 -0.007800 1.468000 +!HS 0.000000 -0.100000 0.450000 ! N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93 @@ -2439,9 +2439,9 @@ NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO NY 0.000000 -0.200000 1.850000 ! ALLOW ARO ! trp, JWK ! nitrogen wildcards -!N* 0.000000 -0.200000 1.850000 -!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 -!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 +!N* 0.000000 -0.200000 1.850000 +!N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 +!NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK) diff --git a/tests/Fist/sample_xyz/MOL.0.xyz b/tests/Fist/sample_xyz/MOL.0.xyz index daf9bcbbc5..cef0317fcf 100644 --- a/tests/Fist/sample_xyz/MOL.0.xyz +++ b/tests/Fist/sample_xyz/MOL.0.xyz @@ -1,5 +1,5 @@ 17 -MOL.0.pdb Energy: 0.0000000 +MOL.0.pdb Energy: 0.0000000 N 3.32900 1.57800 -0.28200 H 4.01500 0.96500 -0.70000 H 2.61800 1.78500 -0.96900 diff --git a/tests/Fist/sample_xyz/MOL.1.xyz b/tests/Fist/sample_xyz/MOL.1.xyz index 155ab75478..c142c42c0d 100644 --- a/tests/Fist/sample_xyz/MOL.1.xyz +++ b/tests/Fist/sample_xyz/MOL.1.xyz @@ -1,5 +1,5 @@ 17 -MOL.1.pdb Energy: 0.0000000 +MOL.1.pdb Energy: 0.0000000 N 3.42400 2.48100 1.29200 H 3.12300 3.32600 1.75600 H 4.19800 2.08600 1.80600 diff --git a/tests/Fist/sample_xyz/MOL.2.xyz b/tests/Fist/sample_xyz/MOL.2.xyz index ae8aaafeb1..dcb9e66143 100644 --- a/tests/Fist/sample_xyz/MOL.2.xyz +++ b/tests/Fist/sample_xyz/MOL.2.xyz @@ -1,5 +1,5 @@ 17 -MOL.2.pdb Energy: 0.0000000 +MOL.2.pdb Energy: 0.0000000 N 3.57300 3.90300 0.90900 H 2.63700 3.70500 1.23000 H 3.55400 4.74300 0.34800 diff --git a/tests/Fist/sample_xyz/MOL.4.xyz b/tests/Fist/sample_xyz/MOL.4.xyz index 8a2c0866cb..edb695e1df 100644 --- a/tests/Fist/sample_xyz/MOL.4.xyz +++ b/tests/Fist/sample_xyz/MOL.4.xyz @@ -1,5 +1,5 @@ 17 -MOL.4.pdb Energy: 0.0000000 +MOL.4.pdb Energy: 0.0000000 N 3.32900 1.57800 0.28200 H 4.01500 0.96500 0.70000 H 3.06700 1.20500 -0.61900 diff --git a/tests/Fist/sample_xyz/water_2.xyz b/tests/Fist/sample_xyz/water_2.xyz index 1dd099179c..29f38a311d 100644 --- a/tests/Fist/sample_xyz/water_2.xyz +++ b/tests/Fist/sample_xyz/water_2.xyz @@ -1,5 +1,5 @@ 6 -water_2.xyz Energy: 0.0000000 +water_2.xyz Energy: 0.0000000 OT -0.75700 -5.61600 -7.10100 HT -1.20600 -5.71400 -6.26200 HT 0.02400 -5.10200 -6.89600 diff --git a/tests/LIBTEST/dbcsr_blocks_01.inp b/tests/LIBTEST/dbcsr_blocks_01.inp index c3b378e75c..8b044ecf0b 100644 --- a/tests/LIBTEST/dbcsr_blocks_01.inp +++ b/tests/LIBTEST/dbcsr_blocks_01.inp @@ -17,8 +17,8 @@ ASPARSITY 0.05 BSPARSITY 0.05 CSPARSITY 0.05 - bs_m 1 13 1 5 1 24 - bs_k 1 13 1 5 1 24 - bs_n 1 13 1 5 1 24 + bs_m 1 13 1 5 1 24 + bs_k 1 13 1 5 1 24 + bs_n 1 13 1 5 1 24 &END &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_02.inp b/tests/LIBTEST/dbcsr_blocks_02.inp index 86ad0441a4..2be51cf2a1 100644 --- a/tests/LIBTEST/dbcsr_blocks_02.inp +++ b/tests/LIBTEST/dbcsr_blocks_02.inp @@ -17,8 +17,8 @@ ASPARSITY 0.05 BSPARSITY 0.05 CSPARSITY 0.05 - bs_m 1 13 1 24 1 15 - bs_k 1 13 1 24 1 15 - bs_n 1 13 1 24 1 15 + bs_m 1 13 1 24 1 15 + bs_k 1 13 1 24 1 15 + bs_n 1 13 1 24 1 15 &END &END TEST diff --git a/tests/LIBTEST/dbcsr_blocks_03.inp b/tests/LIBTEST/dbcsr_blocks_03.inp index 4d0eec4712..787794cb2a 100644 --- a/tests/LIBTEST/dbcsr_blocks_03.inp +++ b/tests/LIBTEST/dbcsr_blocks_03.inp @@ -17,7 +17,7 @@ ASPARSITY 0.05 BSPARSITY 0.05 CSPARSITY 0.05 - bs_m 1 13 1 24 1 54 + bs_m 1 13 1 24 1 54 bs_k 1 13 1 24 1 54 bs_n 1 13 1 24 1 54 &END diff --git a/tests/LIBTEST/dbcsr_blocks_05.inp b/tests/LIBTEST/dbcsr_blocks_05.inp index c5e3f917d6..3e8714e4c9 100644 --- a/tests/LIBTEST/dbcsr_blocks_05.inp +++ b/tests/LIBTEST/dbcsr_blocks_05.inp @@ -17,8 +17,8 @@ ASPARSITY 0.05 BSPARSITY 0.05 CSPARSITY 0.05 - bs_m 1 26 1 13 1 54 - bs_k 1 26 1 13 1 54 - bs_n 1 26 1 13 1 54 + bs_m 1 26 1 13 1 54 + bs_k 1 26 1 13 1 54 + bs_n 1 26 1 13 1 54 &END &END TEST diff --git a/tests/LIBTEST/dbcsr_maxloc.inp b/tests/LIBTEST/dbcsr_maxloc.inp index 5a0e5e41bf..0971367bb4 100644 --- a/tests/LIBTEST/dbcsr_maxloc.inp +++ b/tests/LIBTEST/dbcsr_maxloc.inp @@ -18,8 +18,8 @@ ASPARSITY 0.05 BSPARSITY 0.05 CSPARSITY 0.05 - bs_m 1 26 1 13 1 54 - bs_k 1 26 1 13 1 54 - bs_n 1 26 1 13 1 54 + bs_m 1 26 1 13 1 54 + bs_k 1 26 1 13 1 54 + bs_n 1 26 1 13 1 54 &END &END TEST diff --git a/tests/LIBTEST/dbcsr_order_N.inp b/tests/LIBTEST/dbcsr_order_N.inp index e5d5bd9ba7..4c33de431e 100644 --- a/tests/LIBTEST/dbcsr_order_N.inp +++ b/tests/LIBTEST/dbcsr_order_N.inp @@ -10,7 +10,7 @@ ! check we can do a really large, really sparse matrix in short time. ! good to catch non-O(N) behavior in dbcsr. ! matrix size and sparsity are such that the test is fast for O(N) - ! but slow for O(N**foo) + ! but slow for O(N**foo) &CP_DBCSR K 400000 M 400000 diff --git a/tests/LIBTEST/eig.inp b/tests/LIBTEST/eig.inp index f629d5a154..b6b0912199 100644 --- a/tests/LIBTEST/eig.inp +++ b/tests/LIBTEST/eig.inp @@ -5,19 +5,19 @@ RUN_TYPE NONE &END GLOBAL &TEST - &EIGENSOLVER + &EIGENSOLVER N 13 DIAG_METHOD syevd &END - &EIGENSOLVER + &EIGENSOLVER N 7 DIAG_METHOD syevd &END - &EIGENSOLVER + &EIGENSOLVER N 13 DIAG_METHOD syevx &END - &EIGENSOLVER + &EIGENSOLVER N 13 EIGENVALUES 5 DIAG_METHOD syevx diff --git a/tests/LIBTEST/grid_ref_backend_ortho.inp b/tests/LIBTEST/grid_ref_backend_ortho.inp index 74d982b9e1..6aba5ab9e8 100644 --- a/tests/LIBTEST/grid_ref_backend_ortho.inp +++ b/tests/LIBTEST/grid_ref_backend_ortho.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/LIBTEST/grid_validate_ortho.inp b/tests/LIBTEST/grid_validate_ortho.inp index 862e593fba..d8120a775b 100644 --- a/tests/LIBTEST/grid_validate_ortho.inp +++ b/tests/LIBTEST/grid_validate_ortho.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/LIBTEST/test_shg_integrals_01.inp b/tests/LIBTEST/test_shg_integrals_01.inp index 27dc20a1ee..1928934d77 100644 --- a/tests/LIBTEST/test_shg_integrals_01.inp +++ b/tests/LIBTEST/test_shg_integrals_01.inp @@ -10,8 +10,8 @@ NAB_MIN 8 NREP 2 CHECK_ACCURACY - CALCULATE_DERIVATIVES - TEST_OVERLAP + CALCULATE_DERIVATIVES + TEST_OVERLAP TEST_COULOMB TEST_VERF TEST_VERFC @@ -19,45 +19,45 @@ TEST_GAUSS TEST_RA2M M 3 - &BASIS + &BASIS 10 - 2 0 0 1 1 - 22.956000679816 1.0 - 2 0 1 1 1 1 - 11.437045132575 1.0 1.0 + 2 0 0 1 1 + 22.956000679816 1.0 + 2 0 1 1 1 1 + 11.437045132575 1.0 1.0 + 2 0 2 1 1 1 1 + 5.698118029748 1.0 1.0 1.0 2 0 2 1 1 1 1 - 5.698118029748 1.0 1.0 1.0 - 2 0 2 1 1 1 1 2.838893149810 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 1.414381779030 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 0.704667527549 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 0.351076584656 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 0.174911945670 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 0.087143916955 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 + 2 0 3 1 1 1 1 1 0.043416487268 1.0 1.0 1.0 1.0 - &END - &BASIS + &END + &BASIS 15 - 2 0 0 1 1 + 2 0 0 1 1 24.031909411024 1.0 - 2 0 0 1 1 - 16.167926705922 1.0 - 2 0 1 1 1 1 - 10.877281929506 1.0 1.0 - 2 0 1 1 1 1 - 7.317899463920 1.0 1.0 - 2 0 2 1 1 1 1 - 4.923256831173 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 3.312215198528 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 2.228356126354 1.0 1.0 1.0 1.0 + 2 0 0 1 1 + 16.167926705922 1.0 + 2 0 1 1 1 1 + 10.877281929506 1.0 1.0 + 2 0 1 1 1 1 + 7.317899463920 1.0 1.0 + 2 0 2 1 1 1 1 + 4.923256831173 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 3.312215198528 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.228356126354 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 1.499169204968 1.0 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 @@ -72,7 +72,7 @@ 0.206624073890 1.0 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 0.139010297734 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.093521836600 1.0 1.0 1.0 1.0 1.0 &END &END SHG_INTEGRALS_TEST diff --git a/tests/LIBTEST/test_shg_integrals_02.inp b/tests/LIBTEST/test_shg_integrals_02.inp index 8eecde5e44..ad0d272b01 100644 --- a/tests/LIBTEST/test_shg_integrals_02.inp +++ b/tests/LIBTEST/test_shg_integrals_02.inp @@ -10,10 +10,10 @@ NAB_MIN 4 NREP 1 CHECK_ACCURACY - CALCULATE_DERIVATIVES - TEST_OVERLAP_ABA - TEST_OVERLAP_ABB - &BASIS + CALCULATE_DERIVATIVES + TEST_OVERLAP_ABA + TEST_OVERLAP_ABB + &BASIS 1 2 0 1 7 2 1 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 @@ -23,8 +23,8 @@ 0.247918564176 0.324552432600 0.590363216700 0.803385018200 0.066918004004 0.037148121400 0.438703133000 0.892971208700 0.021708243634 -0.001125195500 -0.059693171300 0.120101316500 - &END - &BASIS + &END + &BASIS 1 2 0 2 7 2 2 1 12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400 @@ -34,23 +34,23 @@ 0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200 0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400 0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600 - &END - &BASIS + &END + &BASIS 15 - 2 0 0 1 1 + 2 0 0 1 1 24.031909411024 1.0 - 2 0 0 1 1 - 16.167926705922 1.0 - 2 0 1 1 1 1 - 10.877281929506 1.0 1.0 - 2 0 1 1 1 1 - 7.317899463920 1.0 1.0 - 2 0 2 1 1 1 1 - 4.923256831173 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 3.312215198528 1.0 1.0 1.0 1.0 - 2 0 3 1 1 1 1 1 - 2.228356126354 1.0 1.0 1.0 1.0 + 2 0 0 1 1 + 16.167926705922 1.0 + 2 0 1 1 1 1 + 10.877281929506 1.0 1.0 + 2 0 1 1 1 1 + 7.317899463920 1.0 1.0 + 2 0 2 1 1 1 1 + 4.923256831173 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 3.312215198528 1.0 1.0 1.0 1.0 + 2 0 3 1 1 1 1 1 + 2.228356126354 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 1.499169204968 1.0 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 @@ -65,7 +65,7 @@ 0.206624073890 1.0 1.0 1.0 1.0 1.0 2 0 4 1 1 1 1 1 1 0.139010297734 1.0 1.0 1.0 1.0 1.0 - 2 0 4 1 1 1 1 1 1 + 2 0 4 1 1 1 1 1 1 0.093521836600 1.0 1.0 1.0 1.0 1.0 &END &END SHG_INTEGRALS_TEST diff --git a/tests/MC/regtest/GEMC_NVT_box1.inp b/tests/MC/regtest/GEMC_NVT_box1.inp index 0e6ccf1d6a..b8cf065eca 100644 --- a/tests/MC/regtest/GEMC_NVT_box1.inp +++ b/tests/MC/regtest/GEMC_NVT_box1.inp @@ -35,40 +35,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -165,7 +165,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 0.5 + PMVOL_BOX 0.5 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/GEMC_NVT_box2.inp b/tests/MC/regtest/GEMC_NVT_box2.inp index 343a3da269..3d29d2065b 100644 --- a/tests/MC/regtest/GEMC_NVT_box2.inp +++ b/tests/MC/regtest/GEMC_NVT_box2.inp @@ -29,40 +29,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -155,7 +155,7 @@ PMROT_MOL 0.5 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/GEMC_NpT_box1.inp b/tests/MC/regtest/GEMC_NpT_box1.inp index 354144e42f..cf4b674beb 100644 --- a/tests/MC/regtest/GEMC_NpT_box1.inp +++ b/tests/MC/regtest/GEMC_NpT_box1.inp @@ -35,40 +35,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -165,7 +165,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 0.5 + PMVOL_BOX 0.5 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/GEMC_NpT_box2.inp b/tests/MC/regtest/GEMC_NpT_box2.inp index ff70c4a483..84cf22f492 100644 --- a/tests/MC/regtest/GEMC_NpT_box2.inp +++ b/tests/MC/regtest/GEMC_NpT_box2.inp @@ -29,40 +29,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -155,7 +155,7 @@ PMROT_MOL 0.5 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/GEMC_swap_box1.inp b/tests/MC/regtest/GEMC_swap_box1.inp index bc8b2f4e3f..c57d288694 100644 --- a/tests/MC/regtest/GEMC_swap_box1.inp +++ b/tests/MC/regtest/GEMC_swap_box1.inp @@ -35,40 +35,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -166,7 +166,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 0.5 + PMVOL_BOX 0.5 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/MC_Fist_box1.inp b/tests/MC/regtest/MC_Fist_box1.inp index 5fda210da2..79a3a4f3b7 100644 --- a/tests/MC/regtest/MC_Fist_box1.inp +++ b/tests/MC/regtest/MC_Fist_box1.inp @@ -29,40 +29,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -159,7 +159,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 0.5 + PMVOL_BOX 0.5 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/MC_Fist_box2.inp b/tests/MC/regtest/MC_Fist_box2.inp index ad4ca4691b..f388b8996f 100644 --- a/tests/MC/regtest/MC_Fist_box2.inp +++ b/tests/MC/regtest/MC_Fist_box2.inp @@ -29,40 +29,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -155,7 +155,7 @@ PMROT_MOL 0.5 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/MC_QS.inp b/tests/MC/regtest/MC_QS.inp index 0cc8409fd9..efce5f8ccf 100644 --- a/tests/MC/regtest/MC_QS.inp +++ b/tests/MC/regtest/MC_QS.inp @@ -77,7 +77,7 @@ PRESSURE 1.013 RESTART no RESTART_FILE_NAME mc_restart_1 - ETA 0.0 + ETA 0.0 VIRIAL_TEMPS 300.0 &MOVE_PROBABILITIES PMSWAP 0.0 @@ -104,21 +104,21 @@ &END MOVE_UPDATES &MAX_DISPLACEMENTS &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 + RMDIHEDRAL 3.0 + RMANGLE 3.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.38 &END MOL_DISPLACEMENTS &BOX_DISPLACEMENTS RMVOLUME 0.5 &END BOX_DISPLACEMENTS &END MAX_DISPLACEMENTS &AVBMC - AVBMC_ATOM 1 + AVBMC_ATOM 1 AVBMC_RMIN 1.0 AVBMC_RMAX 5.0 - PBIAS 0.5 + PBIAS 0.5 &END AVBMC &END MC &END MOTION diff --git a/tests/MC/regtest/MC_QS_cluster.inp b/tests/MC/regtest/MC_QS_cluster.inp index 95b5e4ddba..0c5fa6455e 100644 --- a/tests/MC/regtest/MC_QS_cluster.inp +++ b/tests/MC/regtest/MC_QS_cluster.inp @@ -78,7 +78,7 @@ H 2.2619 12.8748 7.1559 LBIAS no LSTOP yes NMOVES 1 - RCLUS 3.5 + RCLUS 3.5 NSTEP 5 PRESSURE 1.013 RESTART no diff --git a/tests/MC/regtest/MC_QS_restart.inp b/tests/MC/regtest/MC_QS_restart.inp index 05a2fe6a0d..b09573d57b 100644 --- a/tests/MC/regtest/MC_QS_restart.inp +++ b/tests/MC/regtest/MC_QS_restart.inp @@ -77,7 +77,7 @@ PRESSURE 1.013 RESTART yes RESTART_FILE_NAME mc_restart_1 - ETA 0.0 + ETA 0.0 VIRIAL_TEMPS 300.0 &MOVE_PROBABILITIES PMSWAP 0.0 @@ -104,21 +104,21 @@ &END MOVE_UPDATES &MAX_DISPLACEMENTS &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 3.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.38 + RMDIHEDRAL 3.0 + RMANGLE 3.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.38 &END MOL_DISPLACEMENTS &BOX_DISPLACEMENTS RMVOLUME 0.5 &END BOX_DISPLACEMENTS &END MAX_DISPLACEMENTS &AVBMC - AVBMC_ATOM 1 + AVBMC_ATOM 1 AVBMC_RMIN 1.0 AVBMC_RMAX 5.0 - PBIAS 0.5 + PBIAS 0.5 &END AVBMC &END MC &END MOTION diff --git a/tests/MC/regtest/bias_template.inp b/tests/MC/regtest/bias_template.inp index f877fb140c..c07c079b6c 100644 --- a/tests/MC/regtest/bias_template.inp +++ b/tests/MC/regtest/bias_template.inp @@ -28,40 +28,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 50.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.4 + SIGMA 2.4 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 1.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -158,7 +158,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 0.5 + PMVOL_BOX 0.5 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/canonical.inp b/tests/MC/regtest/canonical.inp index ca2ae3f4f8..c849b37968 100644 --- a/tests/MC/regtest/canonical.inp +++ b/tests/MC/regtest/canonical.inp @@ -34,40 +34,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -164,7 +164,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/canonical_bias.inp b/tests/MC/regtest/canonical_bias.inp index 50c1f0cf55..36cb25a689 100644 --- a/tests/MC/regtest/canonical_bias.inp +++ b/tests/MC/regtest/canonical_bias.inp @@ -35,40 +35,40 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 60.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar O + &LENNARD-JONES + ATOMS Ar O EPSILON 70.0 - SIGMA 2.8 + SIGMA 2.8 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS Ar H + &LENNARD-JONES + ATOMS Ar H EPSILON 0.0 - SIGMA 2.5 + SIGMA 2.5 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED @@ -164,7 +164,7 @@ PMROT_MOL 1.0 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES diff --git a/tests/MC/regtest/hmc.inp b/tests/MC/regtest/hmc.inp index 0529225b27..e055b21620 100644 --- a/tests/MC/regtest/hmc.inp +++ b/tests/MC/regtest/hmc.inp @@ -11,8 +11,8 @@ CHARGE 0.0 &END CHARGE &NONBONDED - &LENNARD-JONES - ATOMS Ar Ar + &LENNARD-JONES + ATOMS Ar Ar EPSILON 114.98 SIGMA 3.4 RCUT 17.0 @@ -1161,7 +1161,7 @@ Ar 8.3845 21.9484 4.3317 PMROT_MOL 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES @@ -1171,21 +1171,21 @@ Ar 8.3845 21.9484 4.3317 &END MOVE_UPDATES &MAX_DISPLACEMENTS &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 10.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.58 + RMDIHEDRAL 3.0 + RMANGLE 10.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.58 &END MOL_DISPLACEMENTS &BOX_DISPLACEMENTS RMVOLUME 500.0 &END BOX_DISPLACEMENTS &END MAX_DISPLACEMENTS &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 + AVBMC_ATOM 1 + AVBMC_RMIN 1.0 + AVBMC_RMAX 5.0 + PBIAS 0.5 &END AVBMC &END MC &MD diff --git a/tests/MC/regtest/virial.inp b/tests/MC/regtest/virial.inp index 90fca259d2..be758abb53 100644 --- a/tests/MC/regtest/virial.inp +++ b/tests/MC/regtest/virial.inp @@ -30,22 +30,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 12.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 55.927 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 12.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 40.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 12.0 &END LENNARD-JONES &END NONBONDED @@ -117,7 +117,7 @@ PMROT_MOL 1.0 &END MOL_PROBABILITIES &BOX_PROBABILITIES - PMVOL_BOX 1.0 + PMVOL_BOX 1.0 PMHMC_BOX 1.0 &END BOX_PROBABILITIES &END MOVE_PROBABILITIES @@ -127,21 +127,21 @@ &END MOVE_UPDATES &MAX_DISPLACEMENTS &MOL_DISPLACEMENTS - RMDIHEDRAL 3.0 - RMANGLE 10.0 - RMBOND 0.074 - RMROT 26.0 - RMTRANS 0.58 + RMDIHEDRAL 3.0 + RMANGLE 10.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.58 &END MOL_DISPLACEMENTS &BOX_DISPLACEMENTS RMVOLUME 500.0 &END BOX_DISPLACEMENTS &END MAX_DISPLACEMENTS &AVBMC - AVBMC_ATOM 1 - AVBMC_RMIN 1.0 - AVBMC_RMAX 5.0 - PBIAS 0.5 + AVBMC_ATOM 1 + AVBMC_RMIN 1.0 + AVBMC_RMAX 5.0 + PBIAS 0.5 &END AVBMC &END MC &END MOTION diff --git a/tests/NEB/amber/MOL.0.xyz b/tests/NEB/amber/MOL.0.xyz index daf9bcbbc5..cef0317fcf 100644 --- a/tests/NEB/amber/MOL.0.xyz +++ b/tests/NEB/amber/MOL.0.xyz @@ -1,5 +1,5 @@ 17 -MOL.0.pdb Energy: 0.0000000 +MOL.0.pdb Energy: 0.0000000 N 3.32900 1.57800 -0.28200 H 4.01500 0.96500 -0.70000 H 2.61800 1.78500 -0.96900 diff --git a/tests/NEB/amber/MOL.1.xyz b/tests/NEB/amber/MOL.1.xyz index 155ab75478..c142c42c0d 100644 --- a/tests/NEB/amber/MOL.1.xyz +++ b/tests/NEB/amber/MOL.1.xyz @@ -1,5 +1,5 @@ 17 -MOL.1.pdb Energy: 0.0000000 +MOL.1.pdb Energy: 0.0000000 N 3.42400 2.48100 1.29200 H 3.12300 3.32600 1.75600 H 4.19800 2.08600 1.80600 diff --git a/tests/NEB/amber/MOL.2.xyz b/tests/NEB/amber/MOL.2.xyz index ae8aaafeb1..dcb9e66143 100644 --- a/tests/NEB/amber/MOL.2.xyz +++ b/tests/NEB/amber/MOL.2.xyz @@ -1,5 +1,5 @@ 17 -MOL.2.pdb Energy: 0.0000000 +MOL.2.pdb Energy: 0.0000000 N 3.57300 3.90300 0.90900 H 2.63700 3.70500 1.23000 H 3.55400 4.74300 0.34800 diff --git a/tests/NEB/amber/MOL.4.xyz b/tests/NEB/amber/MOL.4.xyz index 8a2c0866cb..edb695e1df 100644 --- a/tests/NEB/amber/MOL.4.xyz +++ b/tests/NEB/amber/MOL.4.xyz @@ -1,5 +1,5 @@ 17 -MOL.4.pdb Energy: 0.0000000 +MOL.4.pdb Energy: 0.0000000 N 3.32900 1.57800 0.28200 H 4.01500 0.96500 0.70000 H 3.06700 1.20500 -0.61900 diff --git a/tests/NEB/regtest-1/2gly_B-NEB.inp b/tests/NEB/regtest-1/2gly_B-NEB.inp index 5ea616b487..ac05c8aa35 100644 --- a/tests/NEB/regtest-1/2gly_B-NEB.inp +++ b/tests/NEB/regtest-1/2gly_B-NEB.inp @@ -92,7 +92,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-1/2gly_CI-NEB.inp b/tests/NEB/regtest-1/2gly_CI-NEB.inp index 58358b1cae..57621d3587 100644 --- a/tests/NEB/regtest-1/2gly_CI-NEB.inp +++ b/tests/NEB/regtest-1/2gly_CI-NEB.inp @@ -95,7 +95,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-1/2gly_EB-NEB.inp b/tests/NEB/regtest-1/2gly_EB-NEB.inp index f46a6c4555..da8d435052 100644 --- a/tests/NEB/regtest-1/2gly_EB-NEB.inp +++ b/tests/NEB/regtest-1/2gly_EB-NEB.inp @@ -92,7 +92,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-1/2gly_IT-NEB.inp b/tests/NEB/regtest-1/2gly_IT-NEB.inp index 30fddf2c8f..0d219330ab 100644 --- a/tests/NEB/regtest-1/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-1/2gly_IT-NEB.inp @@ -92,7 +92,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp index 866b590bef..4cf259e274 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp @@ -84,7 +84,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp index f41ef32b02..2faefb0e4b 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-NEB.inp @@ -85,7 +85,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp index 5862c3350d..862817c770 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp @@ -85,7 +85,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp index 7ef2a1403e..a532c4c4ef 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp @@ -83,7 +83,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp index a739150fa1..9a79301608 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp @@ -81,7 +81,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-2/2gly_DIIS-SM.inp b/tests/NEB/regtest-2/2gly_DIIS-SM.inp index e217729d7b..f6879c9418 100644 --- a/tests/NEB/regtest-2/2gly_DIIS-SM.inp +++ b/tests/NEB/regtest-2/2gly_DIIS-SM.inp @@ -85,7 +85,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp index 0b983c96ae..3b10583f64 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB-res.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB-res.inp @@ -94,7 +94,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-3/2gly_IT-NEB.inp b/tests/NEB/regtest-3/2gly_IT-NEB.inp index fca09171d0..90019e1a2f 100644 --- a/tests/NEB/regtest-3/2gly_IT-NEB.inp +++ b/tests/NEB/regtest-3/2gly_IT-NEB.inp @@ -98,7 +98,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.4.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO &END &CONVERGENCE_INFO &END diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp index 73ac01497a..1e0d6775eb 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp @@ -113,7 +113,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.3.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO INITIAL_CONFIGURATION_INFO T &END &REPLICA_INFO diff --git a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp index 9a3ae43eab..92b3803359 100644 --- a/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp +++ b/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp @@ -117,7 +117,7 @@ &REPLICA COORD_FILE_NAME ../amber/MOL.3.xyz &END - &PROGRAM_RUN_INFO + &PROGRAM_RUN_INFO INITIAL_CONFIGURATION_INFO T &END &REPLICA_INFO diff --git a/tests/NEB/regtest-4/NEB-MIXED.inp b/tests/NEB/regtest-4/NEB-MIXED.inp index ca397050d9..c37f9a18bd 100644 --- a/tests/NEB/regtest-4/NEB-MIXED.inp +++ b/tests/NEB/regtest-4/NEB-MIXED.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -23,770 +23,770 @@ ABC 19.7299995 19.7299995 19.7299995 &END CELL &COORD - O 0.5452667 -0.3260423 -0.1309573 - H 1.0216732 0.3503118 -0.6927247 - H 0.3297549 -1.1288455 -0.6868913 - O 3.3386919 -2.6194429 -0.6746731 - H 4.2550735 -2.9181702 -0.4082008 - H 3.2934303 -2.5299318 -1.6696303 - O 2.2071524 -1.6357466 1.8380059 - H 2.4165771 -1.9562308 0.9141922 - H 2.1490760 -2.4187474 2.4573100 - O 1.9597735 2.8916209 2.6789658 - H 2.5586348 3.1396165 1.9174778 - H 2.2371807 2.0036089 3.0456822 - O -0.1841888 4.5323505 -0.2758712 - H -0.6129253 4.1373515 -1.0883744 - H 0.0434898 3.8027275 0.3689646 - O -1.6441346 0.1063547 -2.4611344 - H -1.2739372 -0.6276242 -1.8917230 - H -1.2048746 0.0853202 -3.3592486 - O 1.7445489 0.0300564 -3.5273366 - H 2.0130303 -0.9211178 -3.3750668 - H 2.1461165 0.6076388 -2.8166027 - O 2.8142173 -3.8328180 3.5118492 - H 3.5137391 -3.9851115 4.2100444 - H 2.0259912 -4.4199867 3.6960592 - O -0.6570415 -0.7039469 2.4343464 - H -1.5930719 -0.3531801 2.4058805 - H -0.2616168 -0.6735763 1.5163500 - O -0.3004059 -3.7946129 2.2017982 - H -0.5079198 -2.8181062 2.2598798 - H -0.2767875 -4.0738626 1.2418698 - O -4.3408980 2.9127693 4.4972377 - H -3.4318342 2.7868502 4.1000624 - H -4.4499173 2.3012078 5.2808881 - O 4.7126236 -4.3078232 1.4952512 - H 5.4878426 -4.2351527 2.1227508 - H 3.8742359 -4.0372791 1.9684451 - O -2.1652689 4.7511206 -4.6136398 - H -3.0460997 4.5051541 -4.2091174 - H -1.9889263 4.1692009 -5.4075379 - O 2.9041348 -2.7699120 -3.3320818 - H 3.6827643 -3.2463622 -3.7404099 - H 2.1784940 -3.4280844 -3.1314447 - O 3.9198978 2.9788985 0.8106084 - H 4.3546219 2.0786192 0.8332528 - H 4.5107994 3.6459136 1.2643998 - O -5.3532548 -4.7073016 -4.4187951 - H -5.5490012 -4.9908967 -3.4800417 - H -5.1693845 -5.5146761 -4.9794540 - O -0.5535475 0.4399378 -4.8924699 - H 0.3018571 0.4281786 -4.3746424 - H -0.4797358 -0.1817439 -5.6722546 - O 0.5727751 4.4439344 4.1132898 - H 0.8460187 3.5791492 3.6919999 - H 0.1624043 5.0371451 3.4206879 - O 2.3442979 0.5949942 3.7191322 - H 2.1563275 -0.1300955 3.0566273 - H 1.9710603 0.3372025 4.6103325 - O -0.2622731 -2.8701954 -4.2777767 - H -0.6913587 -3.7660389 -4.3933220 - H 0.0014073 -2.5090251 -5.1722202 - O -5.6632404 0.2374333 0.7382495 - H -6.3637810 -0.3927068 1.0731629 - H -4.7622814 -0.0753395 1.0389931 - O -2.9242394 -3.3997424 2.9602532 - H -1.9722326 -3.7055576 2.9729347 - H -3.2092657 -3.1585443 3.8879302 - O -2.0302980 2.5365939 3.5564666 - H -1.5756495 1.8383847 4.1094580 - H -1.8220474 2.3844121 2.5903025 - O 1.3213593 4.5611110 -2.7946639 - H 0.7601234 3.7807238 -2.5189631 - H 1.0053859 4.9028096 -3.6797647 - O -0.1841894 2.1366735 1.0617703 - H 0.6093670 2.3597240 1.6279130 - H -0.0072237 1.2911261 0.5580508 - O -4.6945047 -0.0537037 -5.5818472 - H -4.3794165 0.1935600 -4.6655612 - H -5.6535182 0.2094709 -5.6868849 - O -3.5061288 -0.9711588 2.0847447 - H -3.2866402 -1.9345045 2.2389865 - H -3.9480090 -0.5953859 2.8993227 - O 2.7793756 1.1336914 -1.3050275 - H 3.3114128 0.6532306 -0.6078227 - H 3.1046073 2.0762029 -1.3818203 - O -4.0865636 1.3096608 -3.1384490 - H -4.8221807 1.4309431 -2.4719965 - H -3.2178853 1.1893522 -2.6579030 - O -0.7759274 2.8643389 -2.4591238 - H -1.0481224 1.9090906 -2.5749307 - H -1.3633324 3.4485724 -3.0191481 - O 3.9588163 3.9195695 -1.8904058 - H 3.0232153 4.2386012 -2.0416343 - H 4.1363449 3.8609974 -0.9080343 - O -0.2833094 -2.5543928 -1.6657813 - H -0.3416132 -3.3898771 -1.1193681 - H -0.0631971 -2.7898705 -2.6124077 - O 10.4102669 -0.3260423 -0.1309573 - H 10.8866730 0.3503118 -0.6927247 - H 10.1947546 -1.1288455 -0.6868913 - O 13.2036915 -2.6194429 -0.6746731 - H 14.1200733 -2.9181702 -0.4082008 - H 13.1584301 -2.5299318 -1.6696303 - O 12.0721521 -1.6357466 1.8380059 - H 12.2815771 -1.9562308 0.9141922 - H 12.0140762 -2.4187474 2.4573100 - O 11.8247738 2.8916209 2.6789658 - H 12.4236345 3.1396165 1.9174778 - H 12.1021805 2.0036089 3.0456822 - O 9.6808109 4.5323505 -0.2758712 - H 9.2520742 4.1373515 -1.0883744 - H 9.9084892 3.8027275 0.3689646 - O 8.2208652 0.1063547 -2.4611344 - H 8.5910625 -0.6276242 -1.8917230 - H 8.6601248 0.0853202 -3.3592486 - O 11.6095486 0.0300564 -3.5273366 - H 11.8780298 -0.9211178 -3.3750668 - H 12.0111160 0.6076388 -2.8166027 - O 12.6792173 -3.8328180 3.5118492 - H 13.3787384 -3.9851115 4.2100444 - H 11.8909912 -4.4199867 3.6960592 - O 9.2079582 -0.7039469 2.4343464 - H 8.2719278 -0.3531801 2.4058805 - H 9.6033831 -0.6735763 1.5163500 - O 9.5645943 -3.7946129 2.2017982 - H 9.3570795 -2.8181062 2.2598798 - H 9.5882120 -4.0738626 1.2418698 - O 5.5241017 2.9127693 4.4972377 - H 6.4331656 2.7868502 4.1000624 - H 5.4150825 2.3012078 5.2808881 - O 14.5776234 -4.3078232 1.4952512 - H 15.3528423 -4.2351527 2.1227508 - H 13.7392359 -4.0372791 1.9684451 - O 7.6997309 4.7511206 -4.6136398 - H 6.8189001 4.5051541 -4.2091174 - H 7.8760734 4.1692009 -5.4075379 - O 12.7691345 -2.7699120 -3.3320818 - H 13.5477638 -3.2463622 -3.7404099 - H 12.0434933 -3.4280844 -3.1314447 - O 13.7848978 2.9788985 0.8106084 - H 14.2196217 2.0786192 0.8332528 - H 14.3757992 3.6459136 1.2643998 - O 4.5117450 -4.7073016 -4.4187951 - H 4.3159986 -4.9908967 -3.4800417 - H 4.6956153 -5.5146761 -4.9794540 - O 9.3114519 0.4399378 -4.8924699 - H 10.1668568 0.4281786 -4.3746424 - H 9.3852644 -0.1817439 -5.6722546 - O 10.4377747 4.4439344 4.1132898 - H 10.7110186 3.5791492 3.6919999 - H 10.0274038 5.0371451 3.4206879 - O 12.2092972 0.5949942 3.7191322 - H 12.0213270 -0.1300955 3.0566273 - H 11.8360596 0.3372025 4.6103325 - O 9.6027269 -2.8701954 -4.2777767 - H 9.1736412 -3.7660389 -4.3933220 - H 9.8664074 -2.5090251 -5.1722202 - O 4.2017593 0.2374333 0.7382495 - H 3.5012188 -0.3927068 1.0731629 - H 5.1027184 -0.0753395 1.0389931 - O 6.9407606 -3.3997424 2.9602532 - H 7.8927670 -3.7055576 2.9729347 - H 6.6557341 -3.1585443 3.8879302 - O 7.8347015 2.5365939 3.5564666 - H 8.2893505 1.8383847 4.1094580 - H 8.0429525 2.3844121 2.5903025 - O 11.1863594 4.5611110 -2.7946639 - H 10.6251230 3.7807238 -2.5189631 - H 10.8703861 4.9028096 -3.6797647 - O 9.6808100 2.1366735 1.0617703 - H 10.4743671 2.3597240 1.6279130 - H 9.8577757 1.2911261 0.5580508 - O 5.1704950 -0.0537037 -5.5818472 - H 5.4855833 0.1935600 -4.6655612 - H 4.2114816 0.2094709 -5.6868849 - O 6.3588710 -0.9711588 2.0847447 - H 6.5783596 -1.9345045 2.2389865 - H 5.9169908 -0.5953859 2.8993227 - O 12.6443748 1.1336914 -1.3050275 - H 13.1764126 0.6532306 -0.6078227 - H 12.9696074 2.0762029 -1.3818203 - O 5.7784362 1.3096608 -3.1384490 - H 5.0428190 1.4309431 -2.4719965 - H 6.6471148 1.1893522 -2.6579030 - O 9.0890722 2.8643389 -2.4591238 - H 8.8168774 1.9090906 -2.5749307 - H 8.5016670 3.4485724 -3.0191481 - O 13.8238163 3.9195695 -1.8904058 - H 12.8882151 4.2386012 -2.0416343 - H 14.0013447 3.8609974 -0.9080343 - O 9.5816908 -2.5543928 -1.6657813 - H 9.5233870 -3.3898771 -1.1193681 - H 9.8018026 -2.7898705 -2.6124077 - O 0.5452667 9.5389576 -0.1309573 - H 1.0216732 10.2153111 -0.6927247 - H 0.3297549 8.7361546 -0.6868913 - O 3.3386919 7.2455568 -0.6746731 - H 4.2550735 6.9468298 -0.4082008 - H 3.2934303 7.3350677 -1.6696303 - O 2.2071524 8.2292528 1.8380059 - H 2.4165771 7.9087691 0.9141922 - H 2.1490760 7.4462523 2.4573100 - O 1.9597735 12.7566204 2.6789658 - H 2.5586348 13.0046158 1.9174778 - H 2.2371807 11.8686085 3.0456822 - O -0.1841888 14.3973503 -0.2758712 - H -0.6129253 14.0023518 -1.0883744 - H 0.0434898 13.6677275 0.3689646 - O -1.6441346 9.9713545 -2.4611344 - H -1.2739372 9.2373753 -1.8917230 - H -1.2048746 9.9503202 -3.3592486 - O 1.7445489 9.8950558 -3.5273366 - H 2.0130303 8.9438820 -3.3750668 - H 2.1461165 10.4726381 -2.8166027 - O 2.8142173 6.0321817 3.5118492 - H 3.5137391 5.8798885 4.2100444 - H 2.0259912 5.4450130 3.6960592 - O -0.6570415 9.1610527 2.4343464 - H -1.5930719 9.5118198 2.4058805 - H -0.2616168 9.1914234 1.5163500 - O -0.3004059 6.0703869 2.2017982 - H -0.5079198 7.0468936 2.2598798 - H -0.2767875 5.7911372 1.2418698 - O -4.3408980 12.7777691 4.4972377 - H -3.4318342 12.6518497 4.1000624 - H -4.4499173 12.1662073 5.2808881 - O 4.7126236 5.5571766 1.4952512 - H 5.4878426 5.6298470 2.1227508 - H 3.8742359 5.8277206 1.9684451 - O -2.1652689 14.6161203 -4.6136398 - H -3.0460997 14.3701534 -4.2091174 - H -1.9889263 14.0342007 -5.4075379 - O 2.9041348 7.0950880 -3.3320818 - H 3.6827643 6.6186376 -3.7404099 - H 2.1784940 6.4369154 -3.1314447 - O 3.9198978 12.8438988 0.8106084 - H 4.3546219 11.9436188 0.8332528 - H 4.5107994 13.5109138 1.2643998 - O -5.3532548 5.1576982 -4.4187951 - H -5.5490012 4.8741031 -3.4800417 - H -5.1693845 4.3503237 -4.9794540 - O -0.5535475 10.3049374 -4.8924699 - H 0.3018571 10.2931786 -4.3746424 - H -0.4797358 9.6832561 -5.6722546 - O 0.5727751 14.3089342 4.1132898 - H 0.8460187 13.4441490 3.6919999 - H 0.1624043 14.9021454 3.4206879 - O 2.3442979 10.4599943 3.7191322 - H 2.1563275 9.7349043 3.0566273 - H 1.9710603 10.2022018 4.6103325 - O -0.2622731 6.9948044 -4.2777767 - H -0.6913587 6.0989609 -4.3933220 - H 0.0014073 7.3559747 -5.1722202 - O -5.6632404 10.1024332 0.7382495 - H -6.3637810 9.4722929 1.0731629 - H -4.7622814 9.7896605 1.0389931 - O -2.9242394 6.4652576 2.9602532 - H -1.9722326 6.1594419 2.9729347 - H -3.2092657 6.7064552 3.8879302 - O -2.0302980 12.4015942 3.5564666 - H -1.5756495 11.7033844 4.1094580 - H -1.8220474 12.2494116 2.5903025 - O 1.3213593 14.4261112 -2.7946639 - H 0.7601234 13.6457233 -2.5189631 - H 1.0053859 14.7678089 -3.6797647 - O -0.1841894 12.0016727 1.0617703 - H 0.6093670 12.2247238 1.6279130 - H -0.0072237 11.1561260 0.5580508 - O -4.6945047 9.8112965 -5.5818472 - H -4.3794165 10.0585594 -4.6655612 - H -5.6535182 10.0744705 -5.6868849 - O -3.5061288 8.8938408 2.0847447 - H -3.2866402 7.9304953 2.2389865 - H -3.9480090 9.2696142 2.8993227 - O 2.7793756 10.9986916 -1.3050275 - H 3.3114128 10.5182304 -0.6078227 - H 3.1046073 11.9412022 -1.3818203 - O -4.0865636 11.1746607 -3.1384490 - H -4.8221807 11.2959433 -2.4719965 - H -3.2178853 11.0543518 -2.6579030 - O -0.7759274 12.7293386 -2.4591238 - H -1.0481224 11.7740908 -2.5749307 - H -1.3633324 13.3135719 -3.0191481 - O 3.9588163 13.7845688 -1.8904058 - H 3.0232153 14.1036015 -2.0416343 - H 4.1363449 13.7259970 -0.9080343 - O -0.2833094 7.3106070 -1.6657813 - H -0.3416132 6.4751225 -1.1193681 - H -0.0631971 7.0751295 -2.6124077 - O 0.5452667 -0.3260423 9.7340422 - H 1.0216732 0.3503118 9.1722755 - H 0.3297549 -1.1288455 9.1781082 - O 3.3386919 -2.6194429 9.1903267 - H 4.2550735 -2.9181702 9.4567986 - H 3.2934303 -2.5299318 8.1953697 - O 2.2071524 -1.6357466 11.7030058 - H 2.4165771 -1.9562308 10.7791920 - H 2.1490760 -2.4187474 12.3223095 - O 1.9597735 2.8916209 12.5439653 - H 2.5586348 3.1396165 11.7824774 - H 2.2371807 2.0036089 12.9106817 - O -0.1841888 4.5323505 9.5891285 - H -0.6129253 4.1373515 8.7766256 - H 0.0434898 3.8027275 10.2339640 - O -1.6441346 0.1063547 7.4038653 - H -1.2739372 -0.6276242 7.9732766 - H -1.2048746 0.0853202 6.5057511 - O 1.7445489 0.0300564 6.3376632 - H 2.0130303 -0.9211178 6.4899330 - H 2.1461165 0.6076388 7.0483971 - O 2.8142173 -3.8328180 13.3768492 - H 3.5137391 -3.9851115 14.0750446 - H 2.0259912 -4.4199867 13.5610590 - O -0.6570415 -0.7039469 12.2993460 - H -1.5930719 -0.3531801 12.2708797 - H -0.2616168 -0.6735763 11.3813496 - O -0.3004059 -3.7946129 12.0667982 - H -0.5079198 -2.8181062 12.1248798 - H -0.2767875 -4.0738626 11.1068697 - O -4.3408980 2.9127693 14.3622379 - H -3.4318342 2.7868502 13.9650621 - H -4.4499173 2.3012078 15.1458874 - O 4.7126236 -4.3078232 11.3602505 - H 5.4878426 -4.2351527 11.9877510 - H 3.8742359 -4.0372791 11.8334446 - O -2.1652689 4.7511206 5.2513599 - H -3.0460997 4.5051541 5.6558824 - H -1.9889263 4.1692009 4.4574618 - O 2.9041348 -2.7699120 6.5329180 - H 3.6827643 -3.2463622 6.1245899 - H 2.1784940 -3.4280844 6.7335548 - O 3.9198978 2.9788985 10.6756077 - H 4.3546219 2.0786192 10.6982527 - H 4.5107994 3.6459136 11.1293993 - O -5.3532548 -4.7073016 5.4462047 - H -5.5490012 -4.9908967 6.3849583 - H -5.1693845 -5.5146761 4.8855457 - O -0.5535475 0.4399378 4.9725299 - H 0.3018571 0.4281786 5.4903574 - H -0.4797358 -0.1817439 4.1927452 - O 0.5727751 4.4439344 13.9782896 - H 0.8460187 3.5791492 13.5569992 - H 0.1624043 5.0371451 13.2856874 - O 2.3442979 0.5949942 13.5841322 - H 2.1563275 -0.1300955 12.9216270 - H 1.9710603 0.3372025 14.4753323 - O -0.2622731 -2.8701954 5.5872231 - H -0.6913587 -3.7660389 5.4716778 - H 0.0014073 -2.5090251 4.6927795 - O -5.6632404 0.2374333 10.6032495 - H -6.3637810 -0.3927068 10.9381628 - H -4.7622814 -0.0753395 10.9039927 - O -2.9242394 -3.3997424 12.8252525 - H -1.9722326 -3.7055576 12.8379345 - H -3.2092657 -3.1585443 13.7529297 - O -2.0302980 2.5365939 13.4214668 - H -1.5756495 1.8383847 13.9744577 - H -1.8220474 2.3844121 12.4553022 - O 1.3213593 4.5611110 7.0703359 - H 0.7601234 3.7807238 7.3460369 - H 1.0053859 4.9028096 6.1852350 - O -0.1841894 2.1366735 10.9267702 - H 0.6093670 2.3597240 11.4929123 - H -0.0072237 1.2911261 10.4230509 - O -4.6945047 -0.0537037 4.2831526 - H -4.3794165 0.1935600 5.1994386 - H -5.6535182 0.2094709 4.1781149 - O -3.5061288 -0.9711588 11.9497442 - H -3.2866402 -1.9345045 12.1039867 - H -3.9480090 -0.5953859 12.7643223 - O 2.7793756 1.1336914 8.5599728 - H 3.3114128 0.6532306 9.2571774 - H 3.1046073 2.0762029 8.4831791 - O -4.0865636 1.3096608 6.7265511 - H -4.8221807 1.4309431 7.3930035 - H -3.2178853 1.1893522 7.2070971 - O -0.7759274 2.8643389 7.4058762 - H -1.0481224 1.9090906 7.2900691 - H -1.3633324 3.4485724 6.8458519 - O 3.9588163 3.9195695 7.9745941 - H 3.0232153 4.2386012 7.8233652 - H 4.1363449 3.8609974 8.9569654 - O -0.2833094 -2.5543928 8.1992188 - H -0.3416132 -3.3898771 8.7456322 - H -0.0631971 -2.7898705 7.2525921 - O 10.4102669 9.5389576 -0.1309573 - H 10.8866730 10.2153111 -0.6927247 - H 10.1947546 8.7361546 -0.6868913 - O 13.2036915 7.2455568 -0.6746731 - H 14.1200733 6.9468298 -0.4082008 - H 13.1584301 7.3350677 -1.6696303 - O 12.0721521 8.2292528 1.8380059 - H 12.2815771 7.9087691 0.9141922 - H 12.0140762 7.4462523 2.4573100 - O 11.8247738 12.7566204 2.6789658 - H 12.4236345 13.0046158 1.9174778 - H 12.1021805 11.8686085 3.0456822 - O 9.6808109 14.3973503 -0.2758712 - H 9.2520742 14.0023518 -1.0883744 - H 9.9084892 13.6677275 0.3689646 - O 8.2208652 9.9713545 -2.4611344 - H 8.5910625 9.2373753 -1.8917230 - H 8.6601248 9.9503202 -3.3592486 - O 11.6095486 9.8950558 -3.5273366 - H 11.8780298 8.9438820 -3.3750668 - H 12.0111160 10.4726381 -2.8166027 - O 12.6792173 6.0321817 3.5118492 - H 13.3787384 5.8798885 4.2100444 - H 11.8909912 5.4450130 3.6960592 - O 9.2079582 9.1610527 2.4343464 - H 8.2719278 9.5118198 2.4058805 - H 9.6033831 9.1914234 1.5163500 - O 9.5645943 6.0703869 2.2017982 - H 9.3570795 7.0468936 2.2598798 - H 9.5882120 5.7911372 1.2418698 - O 5.5241017 12.7777691 4.4972377 - H 6.4331656 12.6518497 4.1000624 - H 5.4150825 12.1662073 5.2808881 - O 14.5776234 5.5571766 1.4952512 - H 15.3528423 5.6298470 2.1227508 - H 13.7392359 5.8277206 1.9684451 - O 7.6997309 14.6161203 -4.6136398 - H 6.8189001 14.3701534 -4.2091174 - H 7.8760734 14.0342007 -5.4075379 - O 12.7691345 7.0950880 -3.3320818 - H 13.5477638 6.6186376 -3.7404099 - H 12.0434933 6.4369154 -3.1314447 - O 13.7848978 12.8438988 0.8106084 - H 14.2196217 11.9436188 0.8332528 - H 14.3757992 13.5109138 1.2643998 - O 4.5117450 5.1576982 -4.4187951 - H 4.3159986 4.8741031 -3.4800417 - H 4.6956153 4.3503237 -4.9794540 - O 9.3114519 10.3049374 -4.8924699 - H 10.1668568 10.2931786 -4.3746424 - H 9.3852644 9.6832561 -5.6722546 - O 10.4377747 14.3089342 4.1132898 - H 10.7110186 13.4441490 3.6919999 - H 10.0274038 14.9021454 3.4206879 - O 12.2092972 10.4599943 3.7191322 - H 12.0213270 9.7349043 3.0566273 - H 11.8360596 10.2022018 4.6103325 - O 9.6027269 6.9948044 -4.2777767 - H 9.1736412 6.0989609 -4.3933220 - H 9.8664074 7.3559747 -5.1722202 - O 4.2017593 10.1024332 0.7382495 - H 3.5012188 9.4722929 1.0731629 - H 5.1027184 9.7896605 1.0389931 - O 6.9407606 6.4652576 2.9602532 - H 7.8927670 6.1594419 2.9729347 - H 6.6557341 6.7064552 3.8879302 - O 7.8347015 12.4015942 3.5564666 - H 8.2893505 11.7033844 4.1094580 - H 8.0429525 12.2494116 2.5903025 - O 11.1863594 14.4261112 -2.7946639 - H 10.6251230 13.6457233 -2.5189631 - H 10.8703861 14.7678089 -3.6797647 - O 9.6808100 12.0016727 1.0617703 - H 10.4743671 12.2247238 1.6279130 - H 9.8577757 11.1561260 0.5580508 - O 5.1704950 9.8112965 -5.5818472 - H 5.4855833 10.0585594 -4.6655612 - H 4.2114816 10.0744705 -5.6868849 - O 6.3588710 8.8938408 2.0847447 - H 6.5783596 7.9304953 2.2389865 - H 5.9169908 9.2696142 2.8993227 - O 12.6443748 10.9986916 -1.3050275 - H 13.1764126 10.5182304 -0.6078227 - H 12.9696074 11.9412022 -1.3818203 - O 5.7784362 11.1746607 -3.1384490 - H 5.0428190 11.2959433 -2.4719965 - H 6.6471148 11.0543518 -2.6579030 - O 9.0890722 12.7293386 -2.4591238 - H 8.8168774 11.7740908 -2.5749307 - H 8.5016670 13.3135719 -3.0191481 - O 13.8238163 13.7845688 -1.8904058 - H 12.8882151 14.1036015 -2.0416343 - H 14.0013447 13.7259970 -0.9080343 - O 9.5816908 7.3106070 -1.6657813 - H 9.5233870 6.4751225 -1.1193681 - H 9.8018026 7.0751295 -2.6124077 - O 0.5452667 9.5389576 9.7340422 - H 1.0216732 10.2153111 9.1722755 - H 0.3297549 8.7361546 9.1781082 - O 3.3386919 7.2455568 9.1903267 - H 4.2550735 6.9468298 9.4567986 - H 3.2934303 7.3350677 8.1953697 - O 2.2071524 8.2292528 11.7030058 - H 2.4165771 7.9087691 10.7791920 - H 2.1490760 7.4462523 12.3223095 - O 1.9597735 12.7566204 12.5439653 - H 2.5586348 13.0046158 11.7824774 - H 2.2371807 11.8686085 12.9106817 - O -0.1841888 14.3973503 9.5891285 - H -0.6129253 14.0023518 8.7766256 - H 0.0434898 13.6677275 10.2339640 - O -1.6441346 9.9713545 7.4038653 - H -1.2739372 9.2373753 7.9732766 - H -1.2048746 9.9503202 6.5057511 - O 1.7445489 9.8950558 6.3376632 - H 2.0130303 8.9438820 6.4899330 - H 2.1461165 10.4726381 7.0483971 - O 2.8142173 6.0321817 13.3768492 - H 3.5137391 5.8798885 14.0750446 - H 2.0259912 5.4450130 13.5610590 - O -0.6570415 9.1610527 12.2993460 - H -1.5930719 9.5118198 12.2708797 - H -0.2616168 9.1914234 11.3813496 - O -0.3004059 6.0703869 12.0667982 - H -0.5079198 7.0468936 12.1248798 - H -0.2767875 5.7911372 11.1068697 - O -4.3408980 12.7777691 14.3622379 - H -3.4318342 12.6518497 13.9650621 - H -4.4499173 12.1662073 15.1458874 - O 4.7126236 5.5571766 11.3602505 - H 5.4878426 5.6298470 11.9877510 - H 3.8742359 5.8277206 11.8334446 - O -2.1652689 14.6161203 5.2513599 - H -3.0460997 14.3701534 5.6558824 - H -1.9889263 14.0342007 4.4574618 - O 2.9041348 7.0950880 6.5329180 - H 3.6827643 6.6186376 6.1245899 - H 2.1784940 6.4369154 6.7335548 - O 3.9198978 12.8438988 10.6756077 - H 4.3546219 11.9436188 10.6982527 - H 4.5107994 13.5109138 11.1293993 - O -5.3532548 5.1576982 5.4462047 - H -5.5490012 4.8741031 6.3849583 - H -5.1693845 4.3503237 4.8855457 - O -0.5535475 10.3049374 4.9725299 - H 0.3018571 10.2931786 5.4903574 - H -0.4797358 9.6832561 4.1927452 - O 0.5727751 14.3089342 13.9782896 - H 0.8460187 13.4441490 13.5569992 - H 0.1624043 14.9021454 13.2856874 - O 2.3442979 10.4599943 13.5841322 - H 2.1563275 9.7349043 12.9216270 - H 1.9710603 10.2022018 14.4753323 - O -0.2622731 6.9948044 5.5872231 - H -0.6913587 6.0989609 5.4716778 - H 0.0014073 7.3559747 4.6927795 - O -5.6632404 10.1024332 10.6032495 - H -6.3637810 9.4722929 10.9381628 - H -4.7622814 9.7896605 10.9039927 - O -2.9242394 6.4652576 12.8252525 - H -1.9722326 6.1594419 12.8379345 - H -3.2092657 6.7064552 13.7529297 - O -2.0302980 12.4015942 13.4214668 - H -1.5756495 11.7033844 13.9744577 - H -1.8220474 12.2494116 12.4553022 - O 1.3213593 14.4261112 7.0703359 - H 0.7601234 13.6457233 7.3460369 - H 1.0053859 14.7678089 6.1852350 - O -0.1841894 12.0016727 10.9267702 - H 0.6093670 12.2247238 11.4929123 - H -0.0072237 11.1561260 10.4230509 - O -4.6945047 9.8112965 4.2831526 - H -4.3794165 10.0585594 5.1994386 - H -5.6535182 10.0744705 4.1781149 - O -3.5061288 8.8938408 11.9497442 - H -3.2866402 7.9304953 12.1039867 - H -3.9480090 9.2696142 12.7643223 - O 2.7793756 10.9986916 8.5599728 - H 3.3114128 10.5182304 9.2571774 - H 3.1046073 11.9412022 8.4831791 - O -4.0865636 11.1746607 6.7265511 - H -4.8221807 11.2959433 7.3930035 - H -3.2178853 11.0543518 7.2070971 - O -0.7759274 12.7293386 7.4058762 - H -1.0481224 11.7740908 7.2900691 - H -1.3633324 13.3135719 6.8458519 - O 3.9588163 13.7845688 7.9745941 - H 3.0232153 14.1036015 7.8233652 - H 4.1363449 13.7259970 8.9569654 - O -0.2833094 7.3106070 8.1992188 - H -0.3416132 6.4751225 8.7456322 - H -0.0631971 7.0751295 7.2525921 - O 10.4102669 -0.3260423 9.7340422 - H 10.8866730 0.3503118 9.1722755 - H 10.1947546 -1.1288455 9.1781082 - O 13.2036915 -2.6194429 9.1903267 - H 14.1200733 -2.9181702 9.4567986 - H 13.1584301 -2.5299318 8.1953697 - O 12.0721521 -1.6357466 11.7030058 - H 12.2815771 -1.9562308 10.7791920 - H 12.0140762 -2.4187474 12.3223095 - O 11.8247738 2.8916209 12.5439653 - H 12.4236345 3.1396165 11.7824774 - H 12.1021805 2.0036089 12.9106817 - O 9.6808109 4.5323505 9.5891285 - H 9.2520742 4.1373515 8.7766256 - H 9.9084892 3.8027275 10.2339640 - O 8.2208652 0.1063547 7.4038653 - H 8.5910625 -0.6276242 7.9732766 - H 8.6601248 0.0853202 6.5057511 - O 11.6095486 0.0300564 6.3376632 - H 11.8780298 -0.9211178 6.4899330 - H 12.0111160 0.6076388 7.0483971 - O 12.6792173 -3.8328180 13.3768492 - H 13.3787384 -3.9851115 14.0750446 - H 11.8909912 -4.4199867 13.5610590 - O 9.2079582 -0.7039469 12.2993460 - H 8.2719278 -0.3531801 12.2708797 - H 9.6033831 -0.6735763 11.3813496 - O 9.5645943 -3.7946129 12.0667982 - H 9.3570795 -2.8181062 12.1248798 - H 9.5882120 -4.0738626 11.1068697 - O 5.5241017 2.9127693 14.3622379 - H 6.4331656 2.7868502 13.9650621 - H 5.4150825 2.3012078 15.1458874 - O 14.5776234 -4.3078232 11.3602505 - H 15.3528423 -4.2351527 11.9877510 - H 13.7392359 -4.0372791 11.8334446 - O 7.6997309 4.7511206 5.2513599 - H 6.8189001 4.5051541 5.6558824 - H 7.8760734 4.1692009 4.4574618 - O 12.7691345 -2.7699120 6.5329180 - H 13.5477638 -3.2463622 6.1245899 - H 12.0434933 -3.4280844 6.7335548 - O 13.7848978 2.9788985 10.6756077 - H 14.2196217 2.0786192 10.6982527 - H 14.3757992 3.6459136 11.1293993 - O 4.5117450 -4.7073016 5.4462047 - H 4.3159986 -4.9908967 6.3849583 - H 4.6956153 -5.5146761 4.8855457 - O 9.3114519 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6.4331656 12.6518497 13.9650621 + H 5.4150825 12.1662073 15.1458874 + O 14.5776234 5.5571766 11.3602505 + H 15.3528423 5.6298470 11.9877510 + H 13.7392359 5.8277206 11.8334446 + O 7.6997309 14.6161203 5.2513599 + H 6.8189001 14.3701534 5.6558824 + H 7.8760734 14.0342007 4.4574618 + O 12.7691345 7.0950880 6.5329180 + H 13.5477638 6.6186376 6.1245899 + H 12.0434933 6.4369154 6.7335548 + O 13.7848978 12.8438988 10.6756077 + H 14.2196217 11.9436188 10.6982527 + H 14.3757992 13.5109138 11.1293993 + O 9.3114519 10.3049374 4.9725299 + H 10.1668568 10.2931786 5.4903574 + H 9.3852644 9.6832561 4.1927452 + O 10.4377747 14.3089342 13.9782896 + H 10.7110186 13.4441490 13.5569992 + H 10.0274038 14.9021454 13.2856874 + O 12.2092972 10.4599943 13.5841322 + H 12.0213270 9.7349043 12.9216270 + H 11.8360596 10.2022018 14.4753323 + O 9.6027269 6.9948044 5.5872231 + H 9.1736412 6.0989609 5.4716778 + H 9.8664074 7.3559747 4.6927795 + O 4.2017593 10.1024332 10.6032495 + H 3.5012188 9.4722929 10.9381628 + H 5.1027184 9.7896605 10.9039927 + O 6.9407606 6.4652576 12.8252525 + H 7.8927670 6.1594419 12.8379345 + H 6.6557341 6.7064552 13.7529297 + O 7.8347015 12.4015942 13.4214668 + H 8.2893505 11.7033844 13.9744577 + H 8.0429525 12.2494116 12.4553022 + O 11.1863594 14.4261112 7.0703359 + H 10.6251230 13.6457233 7.3460369 + H 10.8703861 14.7678089 6.1852350 + O 9.6808100 12.0016727 10.9267702 + H 10.4743671 12.2247238 11.4929123 + H 9.8577757 11.1561260 10.4230509 + O 5.1704950 9.8112965 4.2831526 + H 5.4855833 10.0585594 5.1994386 + H 4.2114816 10.0744705 4.1781149 + O 6.3588710 8.8938408 11.9497442 + H 6.5783596 7.9304953 12.1039867 + H 5.9169908 9.2696142 12.7643223 + O 12.6443748 10.9986916 8.5599728 + H 13.1764126 10.5182304 9.2571774 + H 12.9696074 11.9412022 8.4831791 + O 5.7784362 11.1746607 6.7265511 + H 5.0428190 11.2959433 7.3930035 + H 6.6471148 11.0543518 7.2070971 + O 9.0890722 12.7293386 7.4058762 + H 8.8168774 11.7740908 7.2900691 + H 8.5016670 13.3135719 6.8458519 + O 13.8238163 13.7845688 7.9745941 + H 12.8882151 14.1036015 7.8233652 + H 14.0013447 13.7259970 8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp b/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp index b8ae96fd5f..e05ece5d67 100644 --- a/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp +++ b/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp @@ -10,7 +10,7 @@ PROC_PER_REPLICA 1 NUM_STEPS 4 DT 0.5 - NRESPA 2 #produces an intended warning. + NRESPA 2 #produces an intended warning. TEMP 50.0 TRANSFORMATION NORMAL HARM_INT EXACT diff --git a/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp b/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp index 090121a42c..3f55861ecb 100644 --- a/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp +++ b/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp @@ -10,7 +10,7 @@ PROC_PER_REPLICA 1 NUM_STEPS 4 DT 0.5 - NRESPA 2 #produces an intended warning. + NRESPA 2 #produces an intended warning. TEMP 50.0 TRANSFORMATION NORMAL HARM_INT EXACT diff --git a/tests/Pimd/regtest-2/w512_pint_gle.inp b/tests/Pimd/regtest-2/w512_pint_gle.inp index 8be726dcae..8611332440 100644 --- a/tests/Pimd/regtest-2/w512_pint_gle.inp +++ b/tests/Pimd/regtest-2/w512_pint_gle.inp @@ -21,11 +21,11 @@ &GLE NDIM 5 A_SCALE [ps^-1] 1e0 - A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 - A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 - A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 - A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 - A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 + A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 + A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 + A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 + A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 + A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 &END GLE &INIT RANDOMIZE_POS F @@ -33,7 +33,7 @@ &END INIT &PRINT &CENTROID_GYR OFF - &END CENTROID_GYR + &END CENTROID_GYR &END PRINT &END PINT &END MOTION diff --git a/tests/Pimd/regtest-2/w512_pint_piglet.inp b/tests/Pimd/regtest-2/w512_pint_piglet.inp index d61da0da81..4f45c0f5f7 100644 --- a/tests/Pimd/regtest-2/w512_pint_piglet.inp +++ b/tests/Pimd/regtest-2/w512_pint_piglet.inp @@ -8,7 +8,7 @@ P 12 NUM_STEPS 5 DT 0.25 - NRESPA 2 #produces an intended warning. + NRESPA 2 #produces an intended warning. TEMP 300.0 TRANSFORMATION NORMAL PROPAGATOR RPMD diff --git a/tests/Pimd/regtest-2/water-micro-helium.inp b/tests/Pimd/regtest-2/water-micro-helium.inp index e6228ef326..85b5ff6249 100644 --- a/tests/Pimd/regtest-2/water-micro-helium.inp +++ b/tests/Pimd/regtest-2/water-micro-helium.inp @@ -22,7 +22,7 @@ SOLUTE_INTERACTION MWATER POTENTIAL_FILE_NAME lj-test-pot.dat COORD_INIT_TEMP -1 - SOLUTE_RADIUS 2 + SOLUTE_RADIUS 2 NATOMS 5 NBEADS 16 NUM_ENV 5 diff --git a/tests/QMMM/QS/C4H10-qmmm-gauss.inp b/tests/QMMM/QS/C4H10-qmmm-gauss.inp index 6b575ded2d..da12bb095e 100644 --- a/tests/QMMM/QS/C4H10-qmmm-gauss.inp +++ b/tests/QMMM/QS/C4H10-qmmm-gauss.inp @@ -67,16 +67,16 @@ WARNING duplicate non firstlevel section MM_KIND &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/qmmm.inp b/tests/QMMM/QS/qmmm.inp index 3053a38e26..1f2cd83fcf 100644 --- a/tests/QMMM/QS/qmmm.inp +++ b/tests/QMMM/QS/qmmm.inp @@ -83,13 +83,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index 25ccb2c3c9..c739c91e7d 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -92,13 +92,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index f58ab24fa6..58bf73dff3 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -91,13 +91,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index 8575b0e5df..f3e2432e35 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -36,7 +36,7 @@ parmtype CHM &spline rcut_nb 5.2917720830 - &end + &end &END FORCEFIELD &POISSON &EWALD @@ -75,13 +75,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index df5260db64..1b7f17990c 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -91,13 +91,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index ea22e36669..31aa05be36 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index 937654e0e1..0723948018 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index 9829a73c3a..4d196eadd8 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index 2f2fb13360..752fca1eab 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index be8f4c436c..0550d8aaf0 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -91,13 +91,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index d4d79cad20..374694f6a9 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -91,13 +91,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp index 60dccfc82b..721d761b77 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp @@ -97,13 +97,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index f6b921dd05..cc56ace2fe 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index de5b392e3e..1ba73135d6 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -91,13 +91,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index 760e7cd015..88abfdea2d 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -62,13 +62,13 @@ &QM_KIND O MM_INDEX 4 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index ca8db99a0a..cc0ef56dff 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index 6d47b90d79..b7086709f0 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 4 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index a2f5756591..ea39f7d06f 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index b5cb579582..ec213594ea 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index 45b8b8679c..41b7c8d9c4 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -90,13 +90,13 @@ &QM_KIND O MM_INDEX 7 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp index f6e8a4aa69..e9b5e2071f 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp @@ -62,13 +62,13 @@ QM_KIND_ELEMENT_MAPPING H H QM_KIND_ELEMENT_MAPPING O O # &RESTART_INFO -# INDICES 1 2 3 4 5 6 -# LABELS 10 10 10 8 8 8 +# INDICES 1 2 3 4 5 6 +# LABELS 10 10 10 8 8 8 # &END RESTART_INFO &END FORCE_MIXING - # + # # QM_KINDS - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index 58a3732f18..65c681fd5e 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -47,9 +47,9 @@ &QM_KIND O MM_INDEX 4 &END QM_KIND - # + # # QM_KINDS - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp index e44a289236..f63ebf4209 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp @@ -60,13 +60,13 @@ QM_KIND_ELEMENT_MAPPING H H QM_KIND_ELEMENT_MAPPING O O # &RESTART_INFO -# INDICES 1 2 3 4 5 6 -# LABELS 10 10 10 8 8 8 +# INDICES 1 2 3 4 5 6 +# LABELS 10 10 10 8 8 8 # &END RESTART_INFO &END FORCE_MIXING - # + # # QM_KINDS - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index 541737c6cf..723c73f319 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 0c5e3b7131..3736c96544 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 57e4b2cf18..778219458d 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 29a5f1aa3c..958d1c54e5 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index 7228c6c388..8aca247b6c 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index b01a61cc26..52adbb05c8 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index 1961987545..d44d8ef95a 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index f41bcf957a..3feec7aa45 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index 19f9773285..de2136a8e0 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index 71ac0c58ec..7312a9bd41 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index 4fff1cc495..a06c8eeaed 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 2489b09a98..a11d525c0e 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -75,7 +75,7 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - &END CELL + &END CELL ECOUPL GAUSS NOCOMPATIBILITY USE_GEEP_LIB 4 @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index 2284d2bea8..4f75325a80 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index 1acff93c05..57bea865c3 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index 80be2cde19..16908858d5 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index 0780faab45..93d57c3f02 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index 26da89c756..8250f3f0b4 100644 --- a/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp index 6c54d7ea71..22e557d0e0 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp index 3788785e80..7c7ddaf904 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp index 1ed2b5d421..3a88cf0f42 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp index 6ec7c2f052..0a0b8e3f86 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp index 2120735a78..d865f0b092 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp index e514d070de..d280d8c484 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp index ebdf4db8c7..f5ebc898e1 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp index 18914c4d46..34b804b1ce 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp index 8d93175797..6b4efe7bda 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp index dfae807177..9ae75a646d 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp index c58981d5d9..b87a7dd3bf 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp index ad8255910e..c7f3e527e6 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -75,7 +75,7 @@ &QMMM &CELL ABC 13.0 13.0 13.0 - &END CELL + &END CELL ECOUPL S-WAVE NOCOMPATIBILITY USE_GEEP_LIB 4 @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp index 4a3cbbbc61..38ab574a52 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp index 9d5544dc73..7ca3fef1d3 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp index 41a8a84139..fbd09883a1 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp index dd840f9432..ce7e127150 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp index 3606ad02b3..7f93c2cd94 100644 --- a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -95,14 +95,14 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index 20b67dce98..43de285431 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -79,16 +79,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index fd180bb27c..b36018de77 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -22,20 +22,20 @@ ABC 7.0 7.0 7.0 &END CELL &COORD - C 2.613500 1.706000 3.004500 - C 2.455500 3.240000 3.180500 - C 3.612500 3.755000 4.046500 - C 4.408500 4.809000 3.305500 - H 3.641500 1.437000 3.081500 - H 2.169500 1.377000 2.134500 - H 2.046500 1.221000 3.696500 - H 1.561500 3.506000 3.783500 - H 2.435500 3.725000 2.256500 - H 4.272500 3.023000 4.358500 - H 3.093500 4.265000 4.865500 - H 5.438500 4.649000 3.456500 - H 4.113500 5.779000 3.625500 - H 4.185500 4.695000 2.283500 + C 2.613500 1.706000 3.004500 + C 2.455500 3.240000 3.180500 + C 3.612500 3.755000 4.046500 + C 4.408500 4.809000 3.305500 + H 3.641500 1.437000 3.081500 + H 2.169500 1.377000 2.134500 + H 2.046500 1.221000 3.696500 + H 1.561500 3.506000 3.783500 + H 2.435500 3.725000 2.256500 + H 4.272500 3.023000 4.358500 + H 3.093500 4.265000 4.865500 + H 5.438500 4.649000 3.456500 + H 4.113500 5.779000 3.625500 + H 4.185500 4.695000 2.283500 &END COORD &KIND H BASIS_SET SZV-GTH diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 56c339a949..0da9a6c990 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -55,16 +55,16 @@ &QM_KIND H MM_INDEX 2 3 4 6 7 9 10 12 13 14 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index 89592634af..864411d6ec 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -73,16 +73,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index e7373d014a..74b03a58e9 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -67,16 +67,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 6b9ee89f46..84c74caaad 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -84,16 +84,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # PARALLEL_SCHEME GRID &END QMMM &SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index 8762226e90..6a89c3f0e2 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -71,16 +71,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index b3d2f7056a..6e8b808535 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -73,16 +73,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index f7c5019301..13ac77f853 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -69,16 +69,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index 0c643e30b8..91bc633b97 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -74,16 +74,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index e7cb1bbe85..d4f23f9c6a 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -84,16 +84,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index a1f8ab51f1..6416ce1173 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -106,16 +106,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index b75bec18f7..97365bda8c 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -71,16 +71,16 @@ &QM_KIND H MM_INDEX 6 7 9 10 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index 2a18036bdb..400ea1b0f1 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -80,16 +80,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index 625f166e37..5b3d6c25f2 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -80,16 +80,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index cbd2123fe2..eb79a6b80b 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -80,16 +80,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index f3b3cbba60..fcc209b591 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -214,15 +214,15 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINK - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index 89f1b75726..ef395be18b 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -225,15 +225,15 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # FORCEFIELD - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index caf96306ba..244da72858 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -214,15 +214,15 @@ &QM_KIND OZ MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINK - # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-3/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp index 486a2b866c..21bcca92cf 100644 --- a/tests/QMMM/QS/regtest-3/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -74,12 +74,12 @@ ABC 24.955 24.955 24.955 &END CELL &COORD -OT -0.757 -5.616 -7.101 MOL1 -HT -1.206 -5.714 -6.262 MOL1 -HT 0.024 -5.102 -6.896 MOL1 -OT -11.317 -2.629 -9.689 MOL2 -HT -11.021 -3.080 -10.480 MOL2 -HT -10.511 -2.355 -9.252 MOL2 +OT -0.757 -5.616 -7.101 MOL1 +HT -1.206 -5.714 -6.262 MOL1 +HT 0.024 -5.102 -6.896 MOL1 +OT -11.317 -2.629 -9.689 MOL2 +HT -11.021 -3.080 -10.480 MOL2 +HT -10.511 -2.355 -9.252 MOL2 &END &COLVAR &DISTANCE diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 111b4d15c9..7b6aefec82 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME ../GTH_BASIS_SETS CHARGE 0 MULTIPLICITY 1 - + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 5 @@ -18,11 +18,11 @@ SCF_GUESS ATOMIC MAX_SCF 2 EPS_SCF 1.0E-6 - &PRINT + &PRINT &RESTART - &EACH - __ROOT__ 1 - MD 1 + &EACH + __ROOT__ 1 + MD 1 QS_SCF 0 &END COMMON_ITERATION_LEVELS 0 diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index dcb4d73293..71ab895c88 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -96,11 +96,11 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # + # # QM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index 61a1307246..abbaa75e4a 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -97,11 +97,11 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # + # # QM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index a11a6cc726..98bd577b15 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -96,11 +96,11 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # + # # QM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index e5c7b72aae..7327e2a2b3 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -96,11 +96,11 @@ &QM_KIND CL MM_INDEX 2 &END QM_KIND - # + # # QM_KINDS - # - # - # + # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-cdft/HeH-water.xyz b/tests/QMMM/QS/regtest-cdft/HeH-water.xyz index 05d22baf89..b877d15edd 100644 --- a/tests/QMMM/QS/regtest-cdft/HeH-water.xyz +++ b/tests/QMMM/QS/regtest-cdft/HeH-water.xyz @@ -1,7 +1,7 @@ 5 -OW 0.000000 0.000000 0.000000 -HW 0.000000 0.950000 0.000000 -HW 0.950000 0.000000 0.000000 +OW 0.000000 0.000000 0.000000 +HW 0.000000 0.950000 0.000000 +HW 0.950000 0.000000 0.000000 He 7.500000 7.500000 7.100000 H 7.500000 7.500000 7.900000 diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index 831e403ee4..36c8527ad3 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -90,16 +90,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index 43243764f8..c29e4861b3 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -90,16 +90,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index 6b941d8b66..574187a505 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -102,13 +102,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp index c94e1a1730..ef212d71eb 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-hfx.inp @@ -127,13 +127,13 @@ &QM_KIND O MM_INDEX 1 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp index c82866d67e..d02935da31 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1-gpw.inp @@ -69,38 +69,38 @@ ABC 7.206 7.206 10.00 &END CELL &COORD - Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 - Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 - Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 - Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 - Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 - Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 - Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 - Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 - Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 - Cu 5.4045000000000005 1.8015000000000001 0.0000000000000000 - Cu 1.8015000000000001 5.4045000000000005 0.0000000000000000 - Cu 5.4045000000000005 5.4045000000000005 0.0000000000000000 - Cu 1.8015000000000001 1.8015000000000001 3.6030000000000002 - Cu 5.4045000000000005 1.8015000000000001 3.6030000000000002 - Cu 1.8015000000000001 5.4045000000000005 3.6030000000000002 - Cu 5.4045000000000005 5.4045000000000005 3.6030000000000002 - Cu 1.8015000000000001 0.0000000000000000 1.8015000000000001 - Cu 5.4045000000000005 0.0000000000000000 1.8015000000000001 - Cu 1.8015000000000001 3.6030000000000002 1.8015000000000001 - Cu 5.4045000000000005 3.6030000000000002 1.8015000000000001 - Cu 1.8015000000000001 0.0000000000000000 5.4045000000000005 - Cu 5.4045000000000005 0.0000000000000000 5.4045000000000005 - Cu 1.8015000000000001 3.6030000000000002 5.4045000000000005 - Cu 5.4045000000000005 3.6030000000000002 5.4045000000000005 - Cu 0.0000000000000000 1.8015000000000001 1.8015000000000001 - Cu 3.6030000000000002 1.8015000000000001 1.8015000000000001 - Cu 0.0000000000000000 5.4045000000000005 1.8015000000000001 - Cu 3.6030000000000002 5.4045000000000005 1.8015000000000001 - Cu 0.0000000000000000 1.8015000000000001 5.4045000000000005 - Cu 3.6030000000000002 1.8015000000000001 5.4045000000000005 - Cu 0.0000000000000000 5.4045000000000005 5.4045000000000005 - Cu 3.6030000000000002 5.4045000000000005 5.4045000000000005 + Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 + Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 + Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 + Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 + Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 + Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 + Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 + Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 + Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 + Cu 5.4045000000000005 1.8015000000000001 0.0000000000000000 + Cu 1.8015000000000001 5.4045000000000005 0.0000000000000000 + Cu 5.4045000000000005 5.4045000000000005 0.0000000000000000 + Cu 1.8015000000000001 1.8015000000000001 3.6030000000000002 + Cu 5.4045000000000005 1.8015000000000001 3.6030000000000002 + Cu 1.8015000000000001 5.4045000000000005 3.6030000000000002 + Cu 5.4045000000000005 5.4045000000000005 3.6030000000000002 + Cu 1.8015000000000001 0.0000000000000000 1.8015000000000001 + Cu 5.4045000000000005 0.0000000000000000 1.8015000000000001 + Cu 1.8015000000000001 3.6030000000000002 1.8015000000000001 + Cu 5.4045000000000005 3.6030000000000002 1.8015000000000001 + Cu 1.8015000000000001 0.0000000000000000 5.4045000000000005 + Cu 5.4045000000000005 0.0000000000000000 5.4045000000000005 + Cu 1.8015000000000001 3.6030000000000002 5.4045000000000005 + Cu 5.4045000000000005 3.6030000000000002 5.4045000000000005 + Cu 0.0000000000000000 1.8015000000000001 1.8015000000000001 + Cu 3.6030000000000002 1.8015000000000001 1.8015000000000001 + Cu 0.0000000000000000 5.4045000000000005 1.8015000000000001 + Cu 3.6030000000000002 5.4045000000000005 1.8015000000000001 + Cu 0.0000000000000000 1.8015000000000001 5.4045000000000005 + Cu 3.6030000000000002 1.8015000000000001 5.4045000000000005 + Cu 0.0000000000000000 5.4045000000000005 5.4045000000000005 + Cu 3.6030000000000002 5.4045000000000005 5.4045000000000005 H 2.0 2.5 8.0 H 3.0 2.5 8.0 &END COORD @@ -121,11 +121,11 @@ &END CELL NOCOMPATIBILITY &QM_KIND H - MM_INDEX 33 34 + MM_INDEX 33 34 &END QM_KIND &IMAGE_CHARGE IMAGE_MATRIX_METHOD GPW - MM_ATOM_LIST 23 30 + MM_ATOM_LIST 23 30 &END IMAGE_CHARGE &END QMMM &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp index 6fc13ea859..4c78dce202 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-1.inp @@ -69,38 +69,38 @@ ABC 7.206 7.206 10.00 &END CELL &COORD - Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 - Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 - Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 - Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 - Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 - Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 - Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 - Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 - Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 - Cu 5.4045000000000005 1.8015000000000001 0.0000000000000000 - Cu 1.8015000000000001 5.4045000000000005 0.0000000000000000 - Cu 5.4045000000000005 5.4045000000000005 0.0000000000000000 - Cu 1.8015000000000001 1.8015000000000001 3.6030000000000002 - Cu 5.4045000000000005 1.8015000000000001 3.6030000000000002 - Cu 1.8015000000000001 5.4045000000000005 3.6030000000000002 - Cu 5.4045000000000005 5.4045000000000005 3.6030000000000002 - Cu 1.8015000000000001 0.0000000000000000 1.8015000000000001 - Cu 5.4045000000000005 0.0000000000000000 1.8015000000000001 - Cu 1.8015000000000001 3.6030000000000002 1.8015000000000001 - Cu 5.4045000000000005 3.6030000000000002 1.8015000000000001 - Cu 1.8015000000000001 0.0000000000000000 5.4045000000000005 - Cu 5.4045000000000005 0.0000000000000000 5.4045000000000005 - Cu 1.8015000000000001 3.6030000000000002 5.4045000000000005 - Cu 5.4045000000000005 3.6030000000000002 5.4045000000000005 - Cu 0.0000000000000000 1.8015000000000001 1.8015000000000001 - Cu 3.6030000000000002 1.8015000000000001 1.8015000000000001 - 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MM_INDEX 33 34 + MM_INDEX 33 34 &END QM_KIND &IMAGE_CHARGE - MM_ATOM_LIST 23 30 + MM_ATOM_LIST 23 30 &END IMAGE_CHARGE &END QMMM &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp index 1362b058c0..6e93e4f1cf 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-2.inp @@ -69,38 +69,38 @@ ABC 7.206 7.206 10.00 &END CELL &COORD - Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 - Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 - Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 - Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 - Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 - Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 - Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 - Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 - Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 - 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MM_INDEX 33 34 + MM_INDEX 33 34 &END QM_KIND &IMAGE_CHARGE - MM_ATOM_LIST 23 30 - EXT_POTENTIAL 4.0 + MM_ATOM_LIST 23 30 + EXT_POTENTIAL 4.0 &END IMAGE_CHARGE &END QMMM &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp index 00d6d3d71b..24f035697e 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-3.inp @@ -69,38 +69,38 @@ ABC 7.206 7.206 10.00 &END CELL &COORD - Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 - Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 - Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 - Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 - Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 - Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 - Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 - Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 - 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MM_INDEX 33 34 + MM_INDEX 33 34 &END QM_KIND &IMAGE_CHARGE - MM_ATOM_LIST 23 30 + MM_ATOM_LIST 23 30 DETERM_COEFF ITERATIVE &END IMAGE_CHARGE &PRINT diff --git a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp index 67fbfa2bd3..abf9dd3d32 100644 --- a/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp +++ b/tests/QMMM/QS/regtest-image/Cu-H2-qmmm-image-4.inp @@ -69,38 +69,38 @@ ABC 7.206 7.206 10.00 &END CELL &COORD - Cu 0.0000000000000000 0.0000000000000000 0.0000000000000000 - Cu 3.6030000000000002 0.0000000000000000 0.0000000000000000 - Cu 0.0000000000000000 3.6030000000000002 0.0000000000000000 - Cu 3.6030000000000002 3.6030000000000002 0.0000000000000000 - Cu 0.0000000000000000 0.0000000000000000 3.6030000000000002 - Cu 3.6030000000000002 0.0000000000000000 3.6030000000000002 - Cu 0.0000000000000000 3.6030000000000002 3.6030000000000002 - Cu 3.6030000000000002 3.6030000000000002 3.6030000000000002 - Cu 1.8015000000000001 1.8015000000000001 0.0000000000000000 - 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MM_INDEX 33 34 + MM_INDEX 33 34 &END QM_KIND &IMAGE_CHARGE - MM_ATOM_LIST 23 30 + MM_ATOM_LIST 23 30 &END IMAGE_CHARGE &END QMMM &END FORCE_EVAL diff --git a/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp b/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp index 92fca03c80..72f27f751b 100644 --- a/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp +++ b/tests/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp @@ -85,16 +85,16 @@ &QM_KIND H MM_INDEX 15 16 18 19 21 22 24 25 &END QM_KIND - # + # # QM_KINDS - # - # + # + # # MM_KINDS - # - # + # + # # LINKS - # - # + # + # &END QMMM &SUBSYS &CELL diff --git a/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp b/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp index e05d633e5a..7c0a77990f 100644 --- a/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp +++ b/tests/QMMM/QS/regtest-shell-pol/input_rigid.inp @@ -29,7 +29,7 @@ &CHARGE ATOM K CHARGE 1.0 - &END CHARGE + &END CHARGE &CHARGE ATOM KZ CHARGE 0.0 @@ -46,7 +46,7 @@ C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS - &WILLIAMS + &WILLIAMS atoms K ClZ A [eV] 4117.9 B [angstrom^-1] 3.2808 @@ -60,7 +60,7 @@ C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS - &WILLIAMS + &WILLIAMS atoms KZ ClZ A [eV] 4117.9 B [angstrom^-1] 3.2808 @@ -89,7 +89,7 @@ RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K K + atoms K K A [eV] 3796.9 B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 diff --git a/tests/QMMM/QS/regtest-shell-pol/input_shell.inp b/tests/QMMM/QS/regtest-shell-pol/input_shell.inp index 522514b4d9..312a8a9e3e 100644 --- a/tests/QMMM/QS/regtest-shell-pol/input_shell.inp +++ b/tests/QMMM/QS/regtest-shell-pol/input_shell.inp @@ -31,7 +31,7 @@ &CHARGE ATOM K CHARGE 1.0 - &END CHARGE + &END CHARGE &CHARGE ATOM KZ CHARGE 0.0 @@ -48,7 +48,7 @@ C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS - &WILLIAMS + &WILLIAMS atoms K ClZ A [eV] 4117.9 B [angstrom^-1] 3.2808 @@ -62,7 +62,7 @@ C [eV*angstrom^6] 0.0 RCUT [angstrom] 5.0 &END WILLIAMS - &WILLIAMS + &WILLIAMS atoms KZ ClZ A [eV] 4117.9 B [angstrom^-1] 3.2808 @@ -91,7 +91,7 @@ RCUT [angstrom] 10.0 &END WILLIAMS &WILLIAMS - atoms K K + atoms K K A [eV] 3796.9 B [angstrom^-1] 3.84172 C [eV*angstrom^6] 124.0 diff --git a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp index 90c530a246..54233beb1d 100644 --- a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp @@ -22,7 +22,7 @@ SCF_GUESS ATOMIC EPS_SCF 1.0E-7 &MIXING - ALPHA 0.1 + ALPHA 0.1 &END MIXING &END SCF @ENDIF @@ -43,7 +43,7 @@ EWALD_TYPE EWALD EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + GMAX 53 61 67 &END EWALD &END POISSON &QS @@ -84,7 +84,7 @@ EI_SCALE14 0.8333333 SHIFT_CUTOFF .FALSE. &SPLINE - EMAX_SPLINE 1.0 + EMAX_SPLINE 1.0 &END SPLINE &END FORCEFIELD &POISSON @@ -96,239 +96,239 @@ EWALD_TYPE SPME EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + GMAX 53 61 67 &END EWALD &END POISSON &END MM &QMMM &QM_KIND C - MM_INDEX 544 + MM_INDEX 544 &END QM_KIND &QM_KIND H - MM_INDEX 547 + MM_INDEX 547 &END QM_KIND &QM_KIND O - MM_INDEX 545 - MM_INDEX 546 + MM_INDEX 545 + MM_INDEX 546 &END QM_KIND &LINK - QM_INDEX 546 - MM_INDEX 543 + QM_INDEX 546 + MM_INDEX 543 &END LINK &FORCE_MIXING - MAX_N_QM 500 + MAX_N_QM 500 - R_CORE 1.3 1.5 - R_QM 3.0 3.5 - R_BUF 3.0 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O - QM_KIND_ELEMENT_MAPPING N N - QM_KIND_ELEMENT_MAPPING C C + R_CORE 1.3 1.5 + R_QM 3.0 3.5 + R_BUF 3.0 3.5 + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + QM_KIND_ELEMENT_MAPPING N N + QM_KIND_ELEMENT_MAPPING C C - EXTENDED_DELTA_CHARGE -1 + EXTENDED_DELTA_CHARGE -1 - ADAPTIVE_EXCLUDE_MOLECULES MOL0 + ADAPTIVE_EXCLUDE_MOLECULES MOL0 - &QM_NON_ADAPTIVE + &QM_NON_ADAPTIVE - &QM_KIND C - MM_INDEX 536 - MM_INDEX 538 - MM_INDEX 541 - &END QM_KIND + &QM_KIND C + MM_INDEX 536 + MM_INDEX 538 + MM_INDEX 541 + &END QM_KIND - &QM_KIND H - MM_INDEX 537 - MM_INDEX 539 - MM_INDEX 540 - MM_INDEX 542 - MM_INDEX 543 - &END QM_KIND + &QM_KIND H + MM_INDEX 537 + MM_INDEX 539 + MM_INDEX 540 + MM_INDEX 542 + MM_INDEX 543 + &END QM_KIND - &END QM_NON_ADAPTIVE + &END QM_NON_ADAPTIVE - &BUFFER_NON_ADAPTIVE + &BUFFER_NON_ADAPTIVE - &QM_KIND C - MM_INDEX 474 - MM_INDEX 480 - MM_INDEX 484 - MM_INDEX 516 - MM_INDEX 532 - MM_INDEX 548 - MM_INDEX 552 - MM_INDEX 778 - MM_INDEX 781 - MM_INDEX 835 - MM_INDEX 850 - MM_INDEX 854 - MM_INDEX 856 - MM_INDEX 859 - MM_INDEX 862 - MM_INDEX 867 - MM_INDEX 871 - MM_INDEX 1592 - MM_INDEX 1594 - MM_INDEX 1597 - MM_INDEX 1598 - MM_INDEX 1602 - MM_INDEX 1603 - MM_INDEX 1605 - MM_INDEX 1607 - MM_INDEX 1609 - MM_INDEX 1611 - MM_INDEX 1612 - MM_INDEX 1616 - MM_INDEX 1628 - MM_INDEX 1632 - MM_INDEX 1634 - &END QM_KIND + &QM_KIND C + MM_INDEX 474 + MM_INDEX 480 + MM_INDEX 484 + MM_INDEX 516 + MM_INDEX 532 + MM_INDEX 548 + MM_INDEX 552 + MM_INDEX 778 + MM_INDEX 781 + MM_INDEX 835 + MM_INDEX 850 + MM_INDEX 854 + MM_INDEX 856 + MM_INDEX 859 + MM_INDEX 862 + MM_INDEX 867 + MM_INDEX 871 + MM_INDEX 1592 + MM_INDEX 1594 + MM_INDEX 1597 + MM_INDEX 1598 + MM_INDEX 1602 + MM_INDEX 1603 + MM_INDEX 1605 + MM_INDEX 1607 + MM_INDEX 1609 + MM_INDEX 1611 + MM_INDEX 1612 + MM_INDEX 1616 + MM_INDEX 1628 + MM_INDEX 1632 + MM_INDEX 1634 + &END QM_KIND - &QM_KIND H - MM_INDEX 475 - MM_INDEX 483 - MM_INDEX 485 - MM_INDEX 517 - MM_INDEX 535 - MM_INDEX 551 - MM_INDEX 553 - MM_INDEX 779 - MM_INDEX 780 - MM_INDEX 836 - MM_INDEX 853 - MM_INDEX 855 - MM_INDEX 857 - MM_INDEX 858 - MM_INDEX 860 - MM_INDEX 861 - MM_INDEX 865 - MM_INDEX 866 - MM_INDEX 870 - MM_INDEX 872 - MM_INDEX 1593 - MM_INDEX 1595 - MM_INDEX 1596 - MM_INDEX 1599 - MM_INDEX 1601 - MM_INDEX 1604 - MM_INDEX 1606 - MM_INDEX 1608 - MM_INDEX 1610 - MM_INDEX 1615 - MM_INDEX 1617 - MM_INDEX 1631 - MM_INDEX 1633 - MM_INDEX 1635 - MM_INDEX 1636 - MM_INDEX 1637 - &END QM_KIND + &QM_KIND H + MM_INDEX 475 + MM_INDEX 483 + MM_INDEX 485 + MM_INDEX 517 + MM_INDEX 535 + MM_INDEX 551 + MM_INDEX 553 + MM_INDEX 779 + MM_INDEX 780 + MM_INDEX 836 + MM_INDEX 853 + MM_INDEX 855 + MM_INDEX 857 + MM_INDEX 858 + MM_INDEX 860 + MM_INDEX 861 + MM_INDEX 865 + MM_INDEX 866 + MM_INDEX 870 + MM_INDEX 872 + MM_INDEX 1593 + MM_INDEX 1595 + MM_INDEX 1596 + MM_INDEX 1599 + MM_INDEX 1601 + MM_INDEX 1604 + MM_INDEX 1606 + MM_INDEX 1608 + MM_INDEX 1610 + MM_INDEX 1615 + MM_INDEX 1617 + MM_INDEX 1631 + MM_INDEX 1633 + MM_INDEX 1635 + MM_INDEX 1636 + MM_INDEX 1637 + &END QM_KIND - &QM_KIND N - MM_INDEX 482 - MM_INDEX 534 - MM_INDEX 550 - MM_INDEX 852 - MM_INDEX 864 - MM_INDEX 869 - MM_INDEX 1600 - MM_INDEX 1614 - MM_INDEX 1630 - &END QM_KIND + &QM_KIND N + MM_INDEX 482 + MM_INDEX 534 + MM_INDEX 550 + MM_INDEX 852 + MM_INDEX 864 + MM_INDEX 869 + MM_INDEX 1600 + MM_INDEX 1614 + MM_INDEX 1630 + &END QM_KIND - &QM_KIND O - MM_INDEX 481 - MM_INDEX 533 - MM_INDEX 549 - MM_INDEX 782 - MM_INDEX 783 - MM_INDEX 851 - MM_INDEX 863 - MM_INDEX 868 - MM_INDEX 1613 - MM_INDEX 1629 - &END QM_KIND + &QM_KIND O + MM_INDEX 481 + MM_INDEX 533 + MM_INDEX 549 + MM_INDEX 782 + MM_INDEX 783 + MM_INDEX 851 + MM_INDEX 863 + MM_INDEX 868 + MM_INDEX 1613 + MM_INDEX 1629 + &END QM_KIND - &LINK - QM_INDEX 474 - MM_INDEX 472 - &END LINK - &LINK - QM_INDEX 474 - MM_INDEX 476 - &END LINK - &LINK - QM_INDEX 484 - MM_INDEX 490 - &END LINK - &LINK - QM_INDEX 484 - MM_INDEX 486 - &END LINK - &LINK - QM_INDEX 516 - MM_INDEX 514 - &END LINK - &LINK - QM_INDEX 516 - MM_INDEX 518 - &END LINK - &LINK - QM_INDEX 552 - MM_INDEX 559 - &END LINK - &LINK - QM_INDEX 552 - MM_INDEX 554 - &END LINK - &LINK - QM_INDEX 778 - MM_INDEX 776 - &END LINK - &LINK - QM_INDEX 835 - MM_INDEX 833 - &END LINK - &LINK - QM_INDEX 835 - MM_INDEX 837 - &END LINK - &LINK - QM_INDEX 871 - MM_INDEX 886 - &END LINK - &LINK - QM_INDEX 871 - MM_INDEX 873 - &END LINK - &LINK - QM_INDEX 1592 - MM_INDEX 1590 - &END LINK - &LINK - QM_INDEX 1616 - MM_INDEX 1618 - &END LINK - &LINK - QM_INDEX 1632 - MM_INDEX 1638 - &END LINK + &LINK + QM_INDEX 474 + MM_INDEX 472 + &END LINK + &LINK + QM_INDEX 474 + MM_INDEX 476 + &END LINK + &LINK + QM_INDEX 484 + MM_INDEX 490 + &END LINK + &LINK + QM_INDEX 484 + MM_INDEX 486 + &END LINK + &LINK + QM_INDEX 516 + MM_INDEX 514 + &END LINK + &LINK + QM_INDEX 516 + MM_INDEX 518 + &END LINK + &LINK + QM_INDEX 552 + MM_INDEX 559 + &END LINK + &LINK + QM_INDEX 552 + MM_INDEX 554 + &END LINK + &LINK + QM_INDEX 778 + MM_INDEX 776 + &END LINK + &LINK + QM_INDEX 835 + MM_INDEX 833 + &END LINK + &LINK + QM_INDEX 835 + MM_INDEX 837 + &END LINK + &LINK + QM_INDEX 871 + MM_INDEX 886 + &END LINK + &LINK + QM_INDEX 871 + MM_INDEX 873 + &END LINK + &LINK + QM_INDEX 1592 + MM_INDEX 1590 + &END LINK + &LINK + QM_INDEX 1616 + MM_INDEX 1618 + &END LINK + &LINK + QM_INDEX 1632 + MM_INDEX 1638 + &END LINK - &END BUFFER_NON_ADAPTIVE + &END BUFFER_NON_ADAPTIVE &END FORCE_MIXING &CELL - # 19x16x18 + 4 vacuum on each side + # 19x16x18 + 4 vacuum on each side ABC 27.0 24.0 26.0 @IF ${QS_METHOD} == DFT - PERIODIC XYZ + PERIODIC XYZ @ENDIF &END CELL @IF ${QS_METHOD} == SE @@ -410,18 +410,18 @@ &MOTION &PRINT &TRAJECTORY - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + COMMON_ITERATION_LEVELS 0 &END TRAJECTORY &FORCES - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + COMMON_ITERATION_LEVELS 0 &END FORCES &FORCE_MIXING_LABELS FORMAT XYZ @@ -451,12 +451,12 @@ &GEO_OPT OPTIMIZER CG &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - LINMIN_GRAD_ONLY - &END 2PNT - &END LINE_SEARCH + &LINE_SEARCH + TYPE 2PNT + &2PNT + LINMIN_GRAD_ONLY + &END 2PNT + &END LINE_SEARCH &END CG &END GEO_OPT diff --git a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp index 34aba8ce4a..410f9bc0bf 100644 --- a/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp @@ -42,7 +42,7 @@ EWALD_TYPE EWALD EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + GMAX 53 61 67 &END EWALD &END POISSON &QS @@ -81,8 +81,8 @@ &END XC # &PRINT # &MULLIKEN -# FILENAME qmcharges -# COMMON_ITERATION_LEVELS 0 +# FILENAME qmcharges +# COMMON_ITERATION_LEVELS 0 # &END MULLIKEN # &END PRINT &END DFT @@ -104,97 +104,97 @@ EWALD_TYPE SPME EWALD_ACCURACY 1.E-6 ALPHA 0.35 - GMAX 53 61 67 + GMAX 53 61 67 &END EWALD &END POISSON &END MM &QMMM &QM_KIND O - MM_INDEX 4 - MM_INDEX 23 + MM_INDEX 4 + MM_INDEX 23 &END QM_KIND &QM_KIND C - MM_INDEX 3 + MM_INDEX 3 &END QM_KIND &LINK - QM_INDEX 3 - MM_INDEX 2 + QM_INDEX 3 + MM_INDEX 2 &END LINK &FORCE_MIXING - MAX_N_QM 300 + MAX_N_QM 300 - R_CORE 1.3 1.5 - R_QM 3.0 3.5 - R_BUF 3.0 3.5 - QM_KIND_ELEMENT_MAPPING H H - QM_KIND_ELEMENT_MAPPING O O - QM_KIND_ELEMENT_MAPPING N N - QM_KIND_ELEMENT_MAPPING C C + R_CORE 1.3 1.5 + R_QM 3.0 3.5 + R_BUF 3.0 3.5 + QM_KIND_ELEMENT_MAPPING H H + QM_KIND_ELEMENT_MAPPING O O + QM_KIND_ELEMENT_MAPPING N N + QM_KIND_ELEMENT_MAPPING C C - EXTENDED_DELTA_CHARGE 0 + EXTENDED_DELTA_CHARGE 0 - ADAPTIVE_EXCLUDE_MOLECULES M1 + ADAPTIVE_EXCLUDE_MOLECULES M1 - &QM_NON_ADAPTIVE + &QM_NON_ADAPTIVE - &QM_KIND N - MM_INDEX 1 - &END QM_KIND + &QM_KIND N + MM_INDEX 1 + &END QM_KIND - &QM_KIND C - MM_INDEX 2 - &END QM_KIND + &QM_KIND C + MM_INDEX 2 + &END QM_KIND - &QM_KIND H - MM_INDEX 13 - MM_INDEX 14 - MM_INDEX 21 - &END QM_KIND + &QM_KIND H + MM_INDEX 13 + MM_INDEX 14 + MM_INDEX 21 + &END QM_KIND - &END QM_NON_ADAPTIVE + &END QM_NON_ADAPTIVE - &BUFFER_NON_ADAPTIVE + &BUFFER_NON_ADAPTIVE - &QM_KIND C - MM_INDEX 5 + &QM_KIND C + MM_INDEX 5 - MM_INDEX 6 - MM_INDEX 7 - MM_INDEX 8 - MM_INDEX 9 - MM_INDEX 10 - MM_INDEX 11 - &END QM_KIND + MM_INDEX 6 + MM_INDEX 7 + MM_INDEX 8 + MM_INDEX 9 + MM_INDEX 10 + MM_INDEX 11 + &END QM_KIND - &QM_KIND H - MM_INDEX 15 - MM_INDEX 16 + &QM_KIND H + MM_INDEX 15 + MM_INDEX 16 - MM_INDEX 17 - MM_INDEX 18 - MM_INDEX 19 - MM_INDEX 20 - &END QM_KIND + MM_INDEX 17 + MM_INDEX 18 + MM_INDEX 19 + MM_INDEX 20 + &END QM_KIND - &LINK - QM_INDEX 11 - MM_INDEX 12 - &END LINK + &LINK + QM_INDEX 11 + MM_INDEX 12 + &END LINK - &END BUFFER_NON_ADAPTIVE + &END BUFFER_NON_ADAPTIVE &END FORCE_MIXING &CELL - # big enough for QM region atoms plus a bit + # big enough for QM region atoms plus a bit ABC 18.0 18.0 18.0 @IF ${QS_METHOD} == DFT - PERIODIC XYZ + PERIODIC XYZ @ENDIF &END CELL @IF ${QS_METHOD} == SE @@ -218,7 +218,7 @@ @IF ${QS_METHOD} == DFT PERIODIC XYZ @ENDIF - ABC [angstrom] 32.82913000 32.82913000 32.82913000 + ABC [angstrom] 32.82913000 32.82913000 32.82913000 &END CELL &TOPOLOGY COORDINATE PDB @@ -3380,9 +3380,9 @@ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -0.0003 0.0012 0.0012 - -0.0003 0.0012 0.0012 - -0.0003 0.0012 0.0012 + -0.0003 0.0012 0.0012 + -0.0003 0.0012 0.0012 + -0.0003 0.0012 0.0012 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 @@ -3929,7 +3929,7 @@ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - &END VELOCITY + &END VELOCITY &END SUBSYS &END FORCE_EVAL @@ -3944,25 +3944,25 @@ &MOTION &PRINT &TRAJECTORY - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + COMMON_ITERATION_LEVELS 0 &END TRAJECTORY &FORCES - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + COMMON_ITERATION_LEVELS 0 &END FORCES &FORCE_MIXING_LABELS - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + COMMON_ITERATION_LEVELS 0 &END FORCE_MIXING_LABELS &END PRINT @@ -3985,12 +3985,12 @@ &GEO_OPT OPTIMIZER CG &CG - &LINE_SEARCH - TYPE 2PNT - &2PNT - LINMIN_GRAD_ONLY - &END 2PNT - &END LINE_SEARCH + &LINE_SEARCH + TYPE 2PNT + &2PNT + LINMIN_GRAD_ONLY + &END 2PNT + &END LINE_SEARCH &END CG &END GEO_OPT diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index d7f9ddea19..02b3d30c39 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -79,7 +79,7 @@ &PRINT &RESTART OFF &END - &TRAJECTORY + &TRAJECTORY &END &VELOCITIES OFF &END diff --git a/tests/QMMM/SE/regtest/mol_sph_cut.inp b/tests/QMMM/SE/regtest/mol_sph_cut.inp index 235adf3707..849ccc0a84 100644 --- a/tests/QMMM/SE/regtest/mol_sph_cut.inp +++ b/tests/QMMM/SE/regtest/mol_sph_cut.inp @@ -80,7 +80,7 @@ &PRINT &RESTART OFF &END - &TRAJECTORY + &TRAJECTORY &END &VELOCITIES OFF &END diff --git a/tests/QMMM/SE/regtest/zwitt.inp b/tests/QMMM/SE/regtest/zwitt.inp index 03d9624cb2..7a28e21214 100644 --- a/tests/QMMM/SE/regtest/zwitt.inp +++ b/tests/QMMM/SE/regtest/zwitt.inp @@ -55,10 +55,10 @@ &QM_KIND O MM_INDEX 8 &END QM_KIND - &QM_KIND N + &QM_KIND N MM_INDEX 1 6 &END QM_KIND - &QM_KIND C + &QM_KIND C MM_INDEX 5 &END QM_KIND &END QMMM diff --git a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp index e668cfceb4..77738ee589 100644 --- a/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp +++ b/tests/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp @@ -50,7 +50,7 @@ &QM_KIND Si MM_INDEX 180 181 175 176 MM_INDEX 182 178 177 179 - MM_INDEX 148 150 184 188 + MM_INDEX 148 150 184 188 MM_INDEX 183 211 172 143 MM_INDEX 170 173 209 54 MM_INDEX 52 48 171 337 @@ -798,7 +798,7 @@ Si 17.650425 20.365875 20.365875 Si 20.365875 17.650425 20.365875 &END COORD &PRINT - &ATOMIC_COORDINATES + &ATOMIC_COORDINATES &END &INTERATOMIC_DISTANCES OFF &END diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp index ad65e13422..8028e004cb 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_mm.inp @@ -70,7 +70,7 @@ &CONSTRAINT CONSTRAINT_INIT T &COLLECTIVE - COLVAR 1 + COLVAR 1 TARGET 3.0 MOLNAME WAT EXCLUDE_MM diff --git a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp index 04b9d7cff6..9f13fa7f2c 100644 --- a/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_colv_excl_qm.inp @@ -70,7 +70,7 @@ &CONSTRAINT CONSTRAINT_INIT T &COLLECTIVE - COLVAR 1 + COLVAR 1 TARGET 3.0 MOLNAME WAT EXCLUDE_QM diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp index f66bcc5f0d..7af91a4480 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_mm.inp @@ -68,7 +68,7 @@ &FIXED_ATOMS MOLNAME WAT EXCLUDE_MM - &END + &END &END &MD ENSEMBLE NVE diff --git a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp index 7b2337f60a..c68de1a9df 100644 --- a/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp +++ b/tests/QMMM/SE/regtest_2/water_fixd_excl_qm.inp @@ -68,7 +68,7 @@ &FIXED_ATOMS MOLNAME WAT EXCLUDE_QM - &END + &END &END &MD ENSEMBLE NVE diff --git a/tests/QS/C.inp b/tests/QS/C.inp index e4ddfc0af0..521bacaf31 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -50,7 +50,7 @@ POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT + &PRINT &GRID_INFORMATION ON &END &END diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp index 68c07f2bd2..42416998b7 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_DIAG.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp index 32c780645e..c094982dbc 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-MO_NO_DIAG.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp index f62c5eee00..fd4cea8dd9 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp index d3742d12e2..60afac390c 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NONE_OT_OFF.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp index 9f269e53d7..6a3f232274 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GAPW.inp @@ -54,13 +54,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp index b4dee24e81..3fdc064bc3 100644 --- a/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp +++ b/tests/QS/regtest-admm-1/CH3-BP-NO_CORR_GPW.inp @@ -54,13 +54,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-1/H2O-admm-emd.inp b/tests/QS/regtest-admm-1/H2O-admm-emd.inp index 57b1d15218..67d518cef3 100644 --- a/tests/QS/regtest-admm-1/H2O-admm-emd.inp +++ b/tests/QS/regtest-admm-1/H2O-admm-emd.inp @@ -7,7 +7,7 @@ ADMM_PURIFICATION_METHOD NONE &END &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP ARNOLDI PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp index 9b98fea3f0..d036da909a 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp index 1b7eb23d62..1c17983ba7 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_OT_OFF.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp index 72d69cbd3d..415c62f729 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp index 25ef471805..01e2d7eb86 100644 --- a/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-2/CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp index 68bd58affe..ccb2b8bfe5 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_DIAG.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp index a69b962e69..02facbae9b 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-MO_NO_DIAG.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp index 82ae1b783f..c5f6ffae8f 100644 --- a/tests/QS/regtest-admm-2/CH4-BP-NONE.inp +++ b/tests/QS/regtest-admm-2/CH4-BP-NONE.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp index d224fdd198..6d60ff0108 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp index f3634e3d46..fb4a8d8683 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_OT_OFF.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp index 22afd419cf..5139aaf853 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp index 8dce17733d..9a1aaf68dc 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp index 5dde3cb555..ebfb8a17f4 100644 --- a/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp +++ b/tests/QS/regtest-admm-3/CH4-BP-NONE_OT_OFF.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp index dd4becd309..c5b99323b7 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp @@ -58,7 +58,7 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 H 5.0 0.0 0.0 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp index 1556aaad12..ab4c48ee85 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-OFF.inp @@ -58,7 +58,7 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 H 5.0 0.0 0.0 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp b/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp index 994089063c..e6ccd88074 100644 --- a/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp +++ b/tests/QS/regtest-admm-3/admm_dbcsr_thread_dist.inp @@ -16,18 +16,18 @@ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD - C 6.387412 0.641681 2.936120 - H 5.188675 1.702975 7.843437 - H 6.309106 -0.262939 3.214569 - N 6.729177 1.012930 1.717561 - N 6.162009 1.702975 3.739762 - O 4.748845 1.702975 7.257592 - O 5.512144 -0.506124 5.730258 - O 7.476375 -1.702975 4.967970 - O 6.869688 -1.702975 7.326515 - S 6.382289 -1.702975 5.923243 - Zn 5.981978 1.702975 5.704067 - Zn 3.659150 0.000000 6.892300 + C 6.387412 0.641681 2.936120 + H 5.188675 1.702975 7.843437 + H 6.309106 -0.262939 3.214569 + N 6.729177 1.012930 1.717561 + N 6.162009 1.702975 3.739762 + O 4.748845 1.702975 7.257592 + O 5.512144 -0.506124 5.730258 + O 7.476375 -1.702975 4.967970 + O 6.869688 -1.702975 7.326515 + S 6.382289 -1.702975 5.923243 + Zn 5.981978 1.702975 5.704067 + Zn 3.659150 0.000000 6.892300 &END COORD &KIND C BASIS_SET 3SP-GTH diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp index f4447950f8..bd82e44d0e 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-BLOCKED.inp @@ -52,7 +52,7 @@ &END DFT &SUBSYS &CELL - ABC 12.0 12.0 12.0 + ABC 12.0 12.0 12.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp index e1772931b1..baf1bdee6d 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-FULL.inp @@ -52,7 +52,7 @@ &END DFT &SUBSYS &CELL - ABC 12.0 12.0 12.0 + ABC 12.0 12.0 12.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp index b6bb7cc6ef..71a8700f36 100644 --- a/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp +++ b/tests/QS/regtest-admm-4/2H2O-BLOCKED-PURIFY-OFF.inp @@ -52,7 +52,7 @@ &END DFT &SUBSYS &CELL - ABC 12.0 12.0 12.0 + ABC 12.0 12.0 12.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp index 58d178df96..0c9565faeb 100644 --- a/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp +++ b/tests/QS/regtest-admm-4/H2+-BLOCKED-PURIFY-BLOCKED.inp @@ -58,7 +58,7 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 H 5.0 0.0 0.0 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-4/MD-1.inp b/tests/QS/regtest-admm-4/MD-1.inp index 5ae3cf0e59..a43b84ee7a 100644 --- a/tests/QS/regtest-admm-4/MD-1.inp +++ b/tests/QS/regtest-admm-4/MD-1.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-4/MD-2_OT.inp b/tests/QS/regtest-admm-4/MD-2_OT.inp index 46b78d8a26..ec7b6613bc 100644 --- a/tests/QS/regtest-admm-4/MD-2_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_OT.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-4/MD-2_no_OT.inp b/tests/QS/regtest-admm-4/MD-2_no_OT.inp index 10728d2111..bba9322e18 100644 --- a/tests/QS/regtest-admm-4/MD-2_no_OT.inp +++ b/tests/QS/regtest-admm-4/MD-2_no_OT.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp index 3fb9229777..523c45f5ba 100644 --- a/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/2H2O-BLOCKED-NONE_DM.inp @@ -52,7 +52,7 @@ &END DFT &SUBSYS &CELL - ABC 12.0 12.0 12.0 + ABC 12.0 12.0 12.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp index ce420a6d55..6a76e6aeb8 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-McWeeny.inp @@ -15,7 +15,7 @@ &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD McWeeny - EPS_FILTER 1.0e-10 + EPS_FILTER 1.0e-10 &END &POISSON PERIODIC NONE @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp index 379e2fbe04..7218822f05 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp index 67d01a9604..f83dc48ea2 100644 --- a/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH3-BP-NONE_DM_OT_OFF.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp index 8b38ce138b..ee2af8a9a6 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp index 53ac606539..32aea0be92 100644 --- a/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp +++ b/tests/QS/regtest-admm-dm/CH4-BP-NONE_DM_OT_OFF.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp index 40f7fe7d8c..b3bdd0d795 100644 --- a/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp +++ b/tests/QS/regtest-admm-dm/H2+-BLOCKED-NONE_DM.inp @@ -58,7 +58,7 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 H 5.0 0.0 0.0 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp b/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp index 88f785021d..8492f450bc 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-CAUCHY.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp b/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp index 3f5c49b75f..73a919a2d8 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-MO_DIAG.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp b/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp index 00a9c24b7e..f1c29d68fb 100644 --- a/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp +++ b/tests/QS/regtest-admm-gapw/CH3-BP-MO_NO_DIAG.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp b/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp index 0e105ae026..4ad6034524 100644 --- a/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp +++ b/tests/QS/regtest-admm-gapw/CH4-BP-CAUCHY_SUBSPACE.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp index 38bdb8152c..a1e4f5c8eb 100644 --- a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp @@ -54,7 +54,7 @@ PERIODIC NONE &END CELL &COORD - H 0.0 0.0 0.0 + H 0.0 0.0 0.0 H 5.0 0.0 0.0 &END COORD &KIND H diff --git a/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp b/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp index 16a0af6c62..7498969910 100644 --- a/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp +++ b/tests/QS/regtest-admm-gapw/H2-geo-ALL.inp @@ -46,7 +46,7 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp b/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp index d573d7e812..c1e09755e7 100644 --- a/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp +++ b/tests/QS/regtest-admm-gapw/H2O-ADMMP-OPTX.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -17,7 +17,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT EXCH_CORRECTION_FUNC OPTX &END &SCF @@ -33,7 +33,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -54,7 +54,7 @@ H 0.000000 0.744000 0.495000 POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-admm-gapw/MD-1.inp b/tests/QS/regtest-admm-gapw/MD-1.inp index ea6781d75d..0b3fd4fe30 100644 --- a/tests/QS/regtest-admm-gapw/MD-1.inp +++ b/tests/QS/regtest-admm-gapw/MD-1.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-gapw/MD-2-ALL.inp b/tests/QS/regtest-admm-gapw/MD-2-ALL.inp index 5d078e7331..bae29b9c03 100644 --- a/tests/QS/regtest-admm-gapw/MD-2-ALL.inp +++ b/tests/QS/regtest-admm-gapw/MD-2-ALL.inp @@ -53,15 +53,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET 6-311G** diff --git a/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp b/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp index 132c356c96..f2333a98b3 100644 --- a/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp +++ b/tests/QS/regtest-admm-gapw/O2-triplet-ADMMS.inp @@ -19,7 +19,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT &END &SCF SCF_GUESS ATOMIC @@ -42,7 +42,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -57,7 +57,7 @@ O 0 0 1.2 &END COORD &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp index 59b8b0c5dd..a3cc0995dd 100644 --- a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp +++ b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-analytical.inp @@ -15,8 +15,8 @@ &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD CHARGE_CONSTRAINED_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT &END &SCF EPS_SCF 1.0E-6 @@ -61,11 +61,11 @@ ABC 5.0 5.0 5.0 &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -86,7 +86,7 @@ H 0.6297 -0.6297 -0.6297 &END PRINT &END FORCE_EVAL &GLOBAL - PROJECT CH4-ADMMS-ST-Analytical + PROJECT CH4-ADMMS-ST-Analytical PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp index 8a99ff5ec8..e9c08a018a 100644 --- a/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp +++ b/tests/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp @@ -15,8 +15,8 @@ &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD CHARGE_CONSTRAINED_PROJECTION - ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + ADMM_PURIFICATION_METHOD NONE + EXCH_SCALING_MODEL MERLOT &END &SCF EPS_SCF 1.0E-4 @@ -57,11 +57,11 @@ ABC 5.0 5.0 5.0 &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET DZVP-GTH @@ -74,7 +74,7 @@ H 0.6297 -0.6297 -0.6297 POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS - STRESS_TENSOR NUMERICAL + STRESS_TENSOR NUMERICAL &PRINT &STRESS_TENSOR COMPONENTS @@ -82,7 +82,7 @@ H 0.6297 -0.6297 -0.6297 &END PRINT &END FORCE_EVAL &GLOBAL - PROJECT CH4-ADMMS-ST-Numerical + PROJECT CH4-ADMMS-ST-Numerical PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp b/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp index de39e90fe1..7dcbe3bcad 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMP-OPTX.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -17,7 +17,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT EXCH_CORRECTION_FUNC OPTX &END &SCF @@ -33,7 +33,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -54,7 +54,7 @@ H 0.000000 0.744000 0.495000 POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp b/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp index 35400dbff0..9bd85c8371 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMQ_debug_forces.inp @@ -7,7 +7,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -20,7 +20,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL NONE + EXCH_SCALING_MODEL NONE &END &SCF SCF_GUESS RESTART @@ -43,7 +43,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -63,7 +63,7 @@ H 0.000000 0.744000 0.495000 POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND @@ -72,7 +72,7 @@ H 0.000000 0.744000 0.495000 &GLOBAL PROJECT H2O-admmq-forces PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + RUN_TYPE DEBUG ! TRACE &END GLOBAL diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp b/tests/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp index af780cde36..b8e98b9be4 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMS-OPTX.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -15,13 +15,13 @@ EPS_FILTER_MATRIX 0.0e0 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD CHARGE_CONSTRAINED_PROJECTION + METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT EXCH_CORRECTION_FUNC OPTX OPTX_A1 1.00000 OPTX_A2 1.43169 - OPTX_GAMMA 0.006 + OPTX_GAMMA 0.006 &END &SCF SCF_GUESS ATOMIC @@ -44,7 +44,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -65,7 +65,7 @@ H 0.000000 0.744000 0.495000 POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-admm-qps/H2O-ADMMS.inp b/tests/QS/regtest-admm-qps/H2O-ADMMS.inp index 2c72b9f8bf..a317bfff58 100644 --- a/tests/QS/regtest-admm-qps/H2O-ADMMS.inp +++ b/tests/QS/regtest-admm-qps/H2O-ADMMS.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -15,9 +15,9 @@ EPS_FILTER_MATRIX 0.0e0 &END QS &AUXILIARY_DENSITY_MATRIX_METHOD - METHOD CHARGE_CONSTRAINED_PROJECTION + METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT &END &SCF SCF_GUESS RESTART @@ -40,7 +40,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -61,7 +61,7 @@ H 0.000000 0.744000 0.495000 POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp b/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp index 9dfabb7fec..e876030b5f 100644 --- a/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp +++ b/tests/QS/regtest-admm-qps/O2-triplett-ADMMP-debug_forces.inp @@ -9,7 +9,7 @@ POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 - &MGRID + &MGRID CUTOFF 50 REL_CUTOFF 25 &END MGRID @@ -27,7 +27,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT &END &SCF SCF_GUESS RESTART @@ -50,7 +50,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-12 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -65,7 +65,7 @@ O 0 0 1.2 &END COORD &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND @@ -74,7 +74,7 @@ &GLOBAL PROJECT O2-admmp-forces PRINT_LEVEL MEDIUM - RUN_TYPE DEBUG + RUN_TYPE DEBUG ! TRACE &END GLOBAL diff --git a/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp b/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp index 5bdae7acaf..aaaf204856 100644 --- a/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp +++ b/tests/QS/regtest-admm-qps/O2-triplett-ADMMS.inp @@ -6,7 +6,7 @@ POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 3 - &MGRID + &MGRID CUTOFF 100 REL_CUTOFF 30 &END MGRID @@ -23,7 +23,7 @@ &AUXILIARY_DENSITY_MATRIX_METHOD METHOD CHARGE_CONSTRAINED_PROJECTION ADMM_PURIFICATION_METHOD NONE - EXCH_SCALING_MODEL MERLOT + EXCH_SCALING_MODEL MERLOT &END &SCF SCF_GUESS ATOMIC @@ -46,7 +46,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &END XC @@ -61,7 +61,7 @@ O 0 0 1.2 &END COORD &KIND O - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH BASIS_SET AUX_FIT FIT3 POTENTIAL GTH-PBE-q6 &END KIND diff --git a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp index 229cb56441..2a940af8d0 100644 --- a/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/H2O-rhotot-cube.inp @@ -33,7 +33,7 @@ QUADRATURE GC_LOG &END QS &SCF - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-all-electron/H2O-xrd.inp b/tests/QS/regtest-all-electron/H2O-xrd.inp index 6aa0fd67ee..04ccec8391 100644 --- a/tests/QS/regtest-all-electron/H2O-xrd.inp +++ b/tests/QS/regtest-all-electron/H2O-xrd.inp @@ -30,7 +30,7 @@ QUADRATURE GC_LOG &END QS &SCF - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp index 047acdccf3..2174b36844 100644 --- a/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp +++ b/tests/QS/regtest-all-electron/NO2-rhotot-cube.inp @@ -35,7 +35,7 @@ QUADRATURE GC_LOG &END QS &SCF - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-almo-1/almo-d.inp b/tests/QS/regtest-almo-1/almo-d.inp index baa5545645..5f37e9af6f 100644 --- a/tests/QS/regtest-almo-1/almo-d.inp +++ b/tests/QS/regtest-almo-1/almo-d.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice-defect + PROJECT hex-ice-defect RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM PCG @@ -31,9 +31,9 @@ XALMO_ALGORITHM DIAG DELOCALIZE_METHOD XALMO_1DIAG XALMO_R_CUTOFF_FACTOR 1.6 - + &END ALMO_SCF - + ! The SCF section controls calculations ! on single molecules &SCF @@ -56,7 +56,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -65,7 +65,7 @@ @INCLUDE 'ice-cut.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp index 16d4e63f9a..b25ee9b11d 100644 --- a/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp +++ b/tests/QS/regtest-almo-1/almo-fullx-then-scf.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW !TRACE T @@ -13,7 +13,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -24,9 +24,9 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD FULL_X_THEN_SCF - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -35,9 +35,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -50,7 +50,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -59,7 +59,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-fullx.inp b/tests/QS/regtest-almo-1/almo-fullx.inp index 0529c0bbee..25af660702 100644 --- a/tests/QS/regtest-almo-1/almo-fullx.inp +++ b/tests/QS/regtest-almo-1/almo-fullx.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -23,9 +23,9 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD FULL_X - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -34,9 +34,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -49,7 +49,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -58,7 +58,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-guess.inp b/tests/QS/regtest-almo-1/almo-guess.inp index 77449344d8..cd7736127c 100644 --- a/tests/QS/regtest-almo-1/almo-guess.inp +++ b/tests/QS/regtest-almo-1/almo-guess.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -23,21 +23,21 @@ N_DIIS 5 EPS_ERROR 5.0E-4 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD FULL_SCF - + &XALMO_OPTIMIZER_PCG MAX_ITER 30 EPS_ERROR 5.0E-4 - CONJUGATOR FLETCHER + CONJUGATOR FLETCHER PRECONDITIONER DEFAULT LIN_SEARCH_EPS_ERROR 1.0E-1 LIN_SEARCH_STEP_SIZE_GUESS 0.2 MAX_ITER_OUTER_LOOP 2 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -50,7 +50,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -59,7 +59,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-scf.inp b/tests/QS/regtest-almo-1/almo-scf.inp index 7b1613737e..20f3f02761 100644 --- a/tests/QS/regtest-almo-1/almo-scf.inp +++ b/tests/QS/regtest-almo-1/almo-scf.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,20 +12,20 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG - + &ALMO_OPTIMIZER_DIIS MAX_ITER 100 N_DIIS 5 EPS_ERROR 5.0E-4 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.4 - + &XALMO_OPTIMIZER_PCG MAX_ITER 6 EPS_ERROR 5.0E-4 @@ -35,9 +35,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.2 MAX_ITER_OUTER_LOOP 5 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -50,7 +50,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -59,7 +59,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-then-wannier.inp b/tests/QS/regtest-almo-1/almo-then-wannier.inp index 33c2c210cb..9ec37ef15c 100644 --- a/tests/QS/regtest-almo-1/almo-then-wannier.inp +++ b/tests/QS/regtest-almo-1/almo-then-wannier.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -24,10 +24,10 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_X XALMO_R_CUTOFF_FACTOR 1.4 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -36,7 +36,7 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF &LOCALIZE @@ -52,7 +52,7 @@ &END WANNIER_CENTERS &END PRINT &END LOCALIZE - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -65,7 +65,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -74,7 +74,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-1/almo-x.inp b/tests/QS/regtest-almo-1/almo-x.inp index 16401d919e..6beac116db 100644 --- a/tests/QS/regtest-almo-1/almo-x.inp +++ b/tests/QS/regtest-almo-1/almo-x.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -28,10 +28,10 @@ EPS_ERROR 5.0E-3 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_X XALMO_R_CUTOFF_FACTOR 1.4 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-3 @@ -40,9 +40,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -55,7 +55,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -64,7 +64,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-2/FH-chain.inp b/tests/QS/regtest-almo-2/FH-chain.inp index 63061d2613..99ce567c54 100644 --- a/tests/QS/regtest-almo-2/FH-chain.inp +++ b/tests/QS/regtest-almo-2/FH-chain.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hf-chain + PROJECT hf-chain RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -24,10 +24,10 @@ EPS_ERROR 5.0E-4 N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.2 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -36,9 +36,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.1 MAX_ITER_OUTER_LOOP 2 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 diff --git a/tests/QS/regtest-almo-2/LiF.inp b/tests/QS/regtest-almo-2/LiF.inp index 9c5e15c3a3..3d0f20eb32 100644 --- a/tests/QS/regtest-almo-2/LiF.inp +++ b/tests/QS/regtest-almo-2/LiF.inp @@ -1,7 +1,7 @@ &GLOBAL - PROJECT LiF + PROJECT LiF RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS @@ -23,10 +23,10 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD FULL_X_THEN_SCF XALMO_R_CUTOFF_FACTOR 1.2 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -35,9 +35,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -50,7 +50,7 @@ &SUBSYS &CELL ABC 4.0351 4.0351 4.0351 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -67,7 +67,7 @@ F 0.5 0.5 0.5 F-minus &END COORD &KIND Li - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q3 &BS &ALPHA @@ -79,7 +79,7 @@ ! TO AVOID WARNINGS &BETA NEL -1 - L 0 + L 0 N 2 &END &END @@ -97,7 +97,7 @@ ! TO AVOID WARNINGS &BETA NEL +1 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-2/almo-fullx.inp b/tests/QS/regtest-almo-2/almo-fullx.inp index 3eea4e6522..720d6e194a 100644 --- a/tests/QS/regtest-almo-2/almo-fullx.inp +++ b/tests/QS/regtest-almo-2/almo-fullx.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -23,9 +23,9 @@ EPS_ERROR 5.0E-4 N_DIIS 4 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD FULL_X - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -34,9 +34,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -49,7 +49,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -58,7 +58,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-2/almo-no-deloc.inp b/tests/QS/regtest-almo-2/almo-no-deloc.inp index 902d75b5eb..2a8fcdd1c1 100644 --- a/tests/QS/regtest-almo-2/almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/almo-no-deloc.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -23,11 +23,11 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD NONE - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -40,7 +40,7 @@ &SUBSYS &CELL @INCLUDE 'ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -49,7 +49,7 @@ @INCLUDE 'ice.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-2/ion-pair.inp b/tests/QS/regtest-almo-2/ion-pair.inp index 2dbaf11621..9080c9578b 100644 --- a/tests/QS/regtest-almo-2/ion-pair.inp +++ b/tests/QS/regtest-almo-2/ion-pair.inp @@ -10,7 +10,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS &QS - ALMO_SCF T + ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS @@ -28,10 +28,10 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.1 MAX_ITER_OUTER_LOOP 5 &END ALMO_OPTIMIZER_PCG - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.6 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -41,9 +41,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.1 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &SCF EPS_SCF 5.0E-3 SCF_GUESS ATOMIC @@ -78,11 +78,11 @@ A [nm] 1.100 0.000 0.000 B [nm] 0.000 0.800 0.000 C [nm] 0.000 0.000 0.800 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD - H -4.8339540451 1.3088763937 -1.3886242250 MOL1 + H -4.8339540451 1.3088763937 -1.3886242250 MOL1 C -3.7679148195 1.5250107417 -1.2242073487 MOL1 C -3.1173965887 0.5153070529 -0.2694006213 MOL1 H -3.2796286156 1.4986524386 -2.2080594952 MOL1 @@ -107,29 +107,29 @@ H 4.5709525806 -1.1885035219 0.2657010293 MOL1 H 3.4921617130 -2.4621498087 -0.3736218925 MOL1 H 3.7289185371 -0.9500037044 -1.3240293760 MOL1 - N6 0.2010927183 -0.8880417931 -3.3475608170 MOL2 - C -0.4353142939 -1.6269660062 -2.4724678210 MOL2 + N6 0.2010927183 -0.8880417931 -3.3475608170 MOL2 + C -0.4353142939 -1.6269660062 -2.4724678210 MOL2 C 1.3827922423 -0.3999147324 -3.0356551146 MOL2 N 2.4489807801 0.0754660308 -2.8233275131 MOL2 N -1.0525216556 -2.2924816664 -1.7042351959 MOL2 &END COORD &KIND C - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q4 &END KIND &KIND N - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q5 &END KIND &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND N1 ELEMENT N - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q5 &BS &ALPHA @@ -157,7 +157,7 @@ &END &BETA NEL +1 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-2/matrix-iterate.inp b/tests/QS/regtest-almo-2/matrix-iterate.inp index f3b4d19d9f..e06fdabd1f 100644 --- a/tests/QS/regtest-almo-2/matrix-iterate.inp +++ b/tests/QS/regtest-almo-2/matrix-iterate.inp @@ -47,7 +47,7 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.1 MAX_ITER_OUTER_LOOP 2 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF &XC @@ -60,7 +60,7 @@ &SUBSYS &CELL ABC 4.0351 4.0351 4.0351 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -77,7 +77,7 @@ F 0.5 0.5 0.5 F-minus &END COORD &KIND Li - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q3 &BS &ALPHA @@ -89,7 +89,7 @@ ! TO AVOID WARNINGS &BETA NEL -1 - L 0 + L 0 N 2 &END &END @@ -107,7 +107,7 @@ ! TO AVOID WARNINGS &BETA NEL +1 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp b/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp index a106e45019..d2c6f72233 100644 --- a/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp +++ b/tests/QS/regtest-almo-2/s-almo-no-deloc-odd-ne.inp @@ -7,7 +7,7 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 &MGRID @@ -30,14 +30,14 @@ N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - DELOCALIZE_METHOD NONE + DELOCALIZE_METHOD NONE &END ALMO_SCF &SCF SCF_GUESS ATOMIC EPS_SCF 5.0E-3 CHOLESKY INVERSE - ADDED_MOS 6 !! Must be same number as total number of atoms + ADDED_MOS 6 !! Must be same number as total number of atoms &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 @@ -56,13 +56,13 @@ &XC &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - A [angstrom] 5.62 0.00 0.00 + A [angstrom] 5.62 0.00 0.00 B [angstrom] 2.80 4.86 0.00 C [angstrom] 0.00 0.00 7.00 PERIODIC XYZ @@ -78,7 +78,7 @@ &END KIND &KIND Au - BASIS_SET DZVP-MOLOPT-SR-GTH + BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &END KIND diff --git a/tests/QS/regtest-almo-2/s-almo-no-deloc.inp b/tests/QS/regtest-almo-2/s-almo-no-deloc.inp index e264353691..76e12ea19c 100644 --- a/tests/QS/regtest-almo-2/s-almo-no-deloc.inp +++ b/tests/QS/regtest-almo-2/s-almo-no-deloc.inp @@ -7,7 +7,7 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 &MGRID @@ -30,14 +30,14 @@ N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - DELOCALIZE_METHOD NONE + DELOCALIZE_METHOD NONE &END ALMO_SCF &SCF SCF_GUESS ATOMIC EPS_SCF 5.0E-3 CHOLESKY INVERSE - ADDED_MOS 6 !! Must be same number as total number of atoms + ADDED_MOS 6 !! Must be same number as total number of atoms &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 @@ -56,13 +56,13 @@ &XC &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL + &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL - A [angstrom] 5.62 0.00 0.00 + A [angstrom] 5.62 0.00 0.00 B [angstrom] 2.80 4.86 0.00 C [angstrom] 0.00 0.00 7.00 PERIODIC XYZ @@ -78,7 +78,7 @@ &END KIND &KIND Pt - BASIS_SET DZVP-MOLOPT-SR-GTH + BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q18 &END KIND diff --git a/tests/QS/regtest-almo-2/zero-electron-frag.inp b/tests/QS/regtest-almo-2/zero-electron-frag.inp index 6ef93ff54d..5ea4babe59 100644 --- a/tests/QS/regtest-almo-2/zero-electron-frag.inp +++ b/tests/QS/regtest-almo-2/zero-electron-frag.inp @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -23,10 +23,10 @@ EPS_ERROR 5.0E-4 N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.2 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -35,9 +35,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.1 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -56,7 +56,7 @@ MULTIPLE_UNIT_CELL 1 1 1 &END &COORD - ! atomic decomposition + ! atomic decomposition H 0.0000000000 0.0000000000 0.0000000000 H1 F 0.0000000000 0.0000000000 1.0000000000 F1 H 0.0000000000 0.0000000000 3.0000000000 H2 @@ -65,7 +65,7 @@ F 0.0000000000 0.0000000000 5.0000000000 F3 H 0.0000000000 1.0000000000 8.0000000000 H4 F 0.0000000000 0.0000000000 8.0000000000 F4 - ! molecular decomposition + ! molecular decomposition !H 0.0000000000 0.0000000000 0.0000000000 HF1 !F 0.0000000000 0.0000000000 1.0000000000 HF1 !H 0.0000000000 0.0000000000 3.0000000000 HF2 @@ -76,7 +76,7 @@ !F 0.0000000000 0.0000000000 8.0000000000 HF4 &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &BS &ALPHA @@ -86,7 +86,7 @@ &END &BETA NEL -1 - L 0 + L 0 N 1 &END &END @@ -102,7 +102,7 @@ &END &BETA NEL +1 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-eda/almo-eda-x.inp b/tests/QS/regtest-almo-eda/almo-eda-x.inp index 33b93c3b56..0ea79f1df6 100644 --- a/tests/QS/regtest-almo-eda/almo-eda-x.inp +++ b/tests/QS/regtest-almo-eda/almo-eda-x.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF &ANALYSIS T @@ -36,10 +36,10 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_X XALMO_R_CUTOFF_FACTOR 1.4 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -48,21 +48,21 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + ! The SCF section controls calculations ! on single molecules. - ! IMPORTANT: converge simgle-molecule calculations - ! tightly to get correct energy decomposition terms + ! IMPORTANT: converge simgle-molecule calculations + ! tightly to get correct energy decomposition terms &SCF EPS_SCF 1.0E-2 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_ALL &END &END SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 4 @@ -75,7 +75,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -84,7 +84,7 @@ @INCLUDE '../regtest-almo-1/ice-cut.xyz' &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/almo-md-full-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-scf.inp index 850ef9c652..8623852fcf 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-scf.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -27,7 +27,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -42,7 +42,7 @@ &END DELOCALIZE_METHOD FULL_SCF - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -51,9 +51,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 NGRIDS 4 @@ -66,7 +66,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -75,7 +75,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp index dd57904eb5..e779b66e26 100644 --- a/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp +++ b/tests/QS/regtest-almo-md/almo-md-full-x-then-scf.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -27,7 +27,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -42,7 +42,7 @@ &END DELOCALIZE_METHOD FULL_X_THEN_SCF - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -51,9 +51,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 NGRIDS 4 @@ -66,7 +66,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -75,7 +75,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp index c7d8ceb09d..689703b971 100644 --- a/tests/QS/regtest-almo-md/almo-md-no-aspc.inp +++ b/tests/QS/regtest-almo-md/almo-md-no-aspc.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -27,7 +27,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -41,9 +41,9 @@ &END DELOCALIZE_METHOD NONE - + &END ALMO_SCF - + &MGRID CUTOFF 200 NGRIDS 4 @@ -56,7 +56,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -65,7 +65,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/almo-md-wannier.inp b/tests/QS/regtest-almo-md/almo-md-wannier.inp index fe1fcb8567..8902b4c945 100644 --- a/tests/QS/regtest-almo-md/almo-md-wannier.inp +++ b/tests/QS/regtest-almo-md/almo-md-wannier.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -22,7 +22,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -33,12 +33,12 @@ EPS_ERROR 5.0E-4 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD NONE XALMO_R_CUTOFF_FACTOR 1.4 - + RETURN_ORTHOGONALIZED_MOS TRUE - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -47,7 +47,7 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF &LOCALIZE @@ -63,7 +63,7 @@ &END WANNIER_CENTERS &END PRINT &END LOCALIZE - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -76,7 +76,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -85,7 +85,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/almo-md.inp b/tests/QS/regtest-almo-md/almo-md.inp index 65acb859c2..33146bd643 100644 --- a/tests/QS/regtest-almo-md/almo-md.inp +++ b/tests/QS/regtest-almo-md/almo-md.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -27,7 +27,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -41,9 +41,9 @@ &END DELOCALIZE_METHOD NONE - + &END ALMO_SCF - + &MGRID CUTOFF 200 NGRIDS 4 @@ -56,7 +56,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -65,7 +65,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-md/xalmo-scf-md.inp b/tests/QS/regtest-almo-md/xalmo-scf-md.inp index b95dd109bb..c801575018 100644 --- a/tests/QS/regtest-almo-md/xalmo-scf-md.inp +++ b/tests/QS/regtest-almo-md/xalmo-scf-md.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT hex-ice + PROJECT hex-ice RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL @@ -27,7 +27,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM DIAG @@ -43,7 +43,7 @@ DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.4 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 5.0E-4 @@ -52,9 +52,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.5 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 NGRIDS 4 @@ -67,7 +67,7 @@ &SUBSYS &CELL @INCLUDE '../regtest-almo-1/ice.cell' - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 @@ -76,7 +76,7 @@ @INCLUDE '../regtest-almo-1/ice.xyz' &END COORD &KIND H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-almo-strong/BNH2-sheet.inp b/tests/QS/regtest-almo-strong/BNH2-sheet.inp index 04451adf62..fcf9b5f0b8 100644 --- a/tests/QS/regtest-almo-strong/BNH2-sheet.inp +++ b/tests/QS/regtest-almo-strong/BNH2-sheet.inp @@ -1,7 +1,7 @@ &GLOBAL PROJECT BNH RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW !TRACE TRUE &END GLOBAL &FORCE_EVAL @@ -25,10 +25,10 @@ EPS_ERROR 1.0E-3 !1.0E-6 N_DIIS 5 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 0.6 - + &XALMO_OPTIMIZER_PCG MAX_ITER 100 EPS_ERROR 1.0E-3 !1.0E-6 @@ -37,9 +37,9 @@ LIN_SEARCH_STEP_SIZE_GUESS 0.2 MAX_ITER_OUTER_LOOP 0 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 !600 NGRIDS 5 @@ -70,7 +70,7 @@ &END COORD &KIND Hp ELEMENT H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 !&BS ! &ALPHA @@ -82,14 +82,14 @@ ! ! TO AVOID WARNINGS ! &BETA ! NEL -1 - ! L 0 + ! L 0 ! N 1 ! &END !&END &END KIND &KIND Hm ELEMENT H - BASIS_SET SZV-GTH + BASIS_SET SZV-GTH POTENTIAL GTH-BLYP-q1 !&BS ! &ALPHA @@ -119,7 +119,7 @@ ! TO AVOID WARNINGS &BETA NEL 2 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-strong/FH-chain.strong.inp b/tests/QS/regtest-almo-strong/FH-chain.strong.inp index d0946a8921..8fab182938 100644 --- a/tests/QS/regtest-almo-strong/FH-chain.strong.inp +++ b/tests/QS/regtest-almo-strong/FH-chain.strong.inp @@ -12,7 +12,7 @@ ALMO_SCF T EPS_DEFAULT 1.0E-8 ! 1.0E-12 &END QS - + &ALMO_SCF EPS_FILTER 1.0E-8 ALMO_ALGORITHM SKIP @@ -24,10 +24,10 @@ EPS_ERROR 5.0E-4 N_DIIS 7 &END ALMO_OPTIMIZER_DIIS - + DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.2 - + &XALMO_OPTIMIZER_PCG MAX_ITER 50 EPS_ERROR 5.0E-4 @@ -37,9 +37,9 @@ MAX_ITER_OUTER_LOOP 2 PRECOND_FILTER_THRESHOLD 0.05 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &MGRID CUTOFF 200 ! 320 NGRIDS 5 @@ -58,7 +58,7 @@ MULTIPLE_UNIT_CELL 1 1 1 &END &COORD - ! atomic decomposition + ! atomic decomposition H 0.0000000000 0.0000000000 0.0000000000 H1 F 0.0000000000 0.0000000000 1.0000000000 F1 H 0.0000000000 0.0000000000 3.0000000000 H2 @@ -67,7 +67,7 @@ F 0.0000000000 0.0000000000 5.0000000000 F3 H 0.0000000000 1.0000000000 8.0000000000 H4 F 0.0000000000 0.0000000000 8.0000000000 F4 - ! molecular decomposition + ! molecular decomposition !H 0.0000000000 0.0000000000 0.0000000000 HF1 !F 0.0000000000 0.0000000000 1.0000000000 HF1 !H 0.0000000000 0.0000000000 3.0000000000 HF2 @@ -78,7 +78,7 @@ !F 0.0000000000 0.0000000000 8.0000000000 HF4 &END COORD &KIND H - BASIS_SET DZVP-GTH + BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &BS &ALPHA @@ -88,7 +88,7 @@ &END &BETA NEL -1 - L 0 + L 0 N 1 &END &END @@ -104,7 +104,7 @@ &END &BETA NEL +1 - L 1 + L 1 N 2 &END &END diff --git a/tests/QS/regtest-almo-strong/atomic-water.inp b/tests/QS/regtest-almo-strong/atomic-water.inp index 8f9417bab1..7793503aa9 100644 --- a/tests/QS/regtest-almo-strong/atomic-water.inp +++ b/tests/QS/regtest-almo-strong/atomic-water.inp @@ -34,7 +34,7 @@ EPS_FILTER 1.0E-8 ! 1.0E-11 ALMO_ALGORITHM SKIP ALMO_SCF_GUESS ATOMIC - MO_OVERLAP_INV_ALG DENSE_CHOLESKY + MO_OVERLAP_INV_ALG DENSE_CHOLESKY XALMO_TRIAL_WF SIMPLE DELOCALIZE_METHOD XALMO_SCF XALMO_R_CUTOFF_FACTOR 1.0 @@ -56,7 +56,7 @@ MAX_ITER_OUTER_LOOP 50 PRECOND_FILTER_THRESHOLD 0.008 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF &XC @@ -80,7 +80,7 @@ ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS &BETA NEL -1 - L 0 + L 0 N 1 &END &END @@ -98,7 +98,7 @@ ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS &BETA NEL +2 - L 1 + L 1 N 2 &END &END @@ -106,7 +106,7 @@ &CELL ABC 3.00000000 3.00000000 5.00000000 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY @@ -117,7 +117,7 @@ &END GENERATE MULTIPLE_UNIT_CELL 1 1 1 &END - + &COORD O 1.5285821781 1.7062403635 3.9140529453 H 1.6296675630 1.2721242389 4.7873221686 diff --git a/tests/QS/regtest-almo-strong/bn.inp b/tests/QS/regtest-almo-strong/bn.inp index 64b1f3474e..49dd204999 100644 --- a/tests/QS/regtest-almo-strong/bn.inp +++ b/tests/QS/regtest-almo-strong/bn.inp @@ -6,12 +6,12 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS - + &QS METHOD GPW ALMO_SCF T @@ -32,7 +32,7 @@ XALMO_R_CUTOFF_FACTOR 0.6 XALMO_TRIAL_WF SIMPLE RETURN_ORTHOGONALIZED_MOS FALSE - + &XALMO_OPTIMIZER_PCG MAX_ITER 15 EPS_ERROR 1.0E-5 @@ -42,20 +42,20 @@ MAX_ITER_OUTER_LOOP 10 PRECOND_FILTER_THRESHOLD 0.05 &END XALMO_OPTIMIZER_PCG - + &END ALMO_SCF - + &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC - + &END DFT &SUBSYS &CELL ABC 3.66 3.66 3.66 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD @@ -75,7 +75,7 @@ POTENTIAL GTH-BLYP-q3 &BS &ALPHA - NEL -1 -2 + NEL -1 -2 L 1 0 N 2 2 &END @@ -102,12 +102,12 @@ ! TO AVOID WARNINGS &BETA NEL +3 - L 1 + L 1 N 2 &END &END &END KIND - + &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp b/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp index ad3c837a9b..e150dc4003 100644 --- a/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp +++ b/tests/QS/regtest-almo-trustr/water-ionic-md-cauchy.inp @@ -77,7 +77,7 @@ ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS &BETA NEL -1 - L 0 + L 0 N 1 &END &END @@ -95,7 +95,7 @@ ! BETA FUNCTION SHOULD BE THE SAME TO AVOID WARNINGS &BETA NEL +2 - L 1 + L 1 N 2 &END &END @@ -103,7 +103,7 @@ &CELL ABC 3.00000000 3.00000000 5.00000000 - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY @@ -114,7 +114,7 @@ &END GENERATE MULTIPLE_UNIT_CELL 1 1 1 &END - + &COORD O 1.5285821781 1.7062403635 3.9140529453 H 1.6296675630 1.2721242389 4.7873221686 diff --git a/tests/QS/regtest-as/be.inp b/tests/QS/regtest-as/be.inp index 2647e9cd9b..b9942a5551 100644 --- a/tests/QS/regtest-as/be.inp +++ b/tests/QS/regtest-as/be.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT OFF PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-as/h2o.inp b/tests/QS/regtest-as/h2o.inp index cfb5f1b1c4..eea0614e34 100644 --- a/tests/QS/regtest-as/h2o.inp +++ b/tests/QS/regtest-as/h2o.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 4 ADDED_MOS 4 &END SCF diff --git a/tests/QS/regtest-bs/o2.inp b/tests/QS/regtest-bs/o2.inp index 6dd6d00bd8..2205417c38 100644 --- a/tests/QS/regtest-bs/o2.inp +++ b/tests/QS/regtest-bs/o2.inp @@ -37,10 +37,10 @@ &END XC &END DFT &SUBSYS - &KIND O + &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-BLYP-q6 -# MAGNETIZATION 1.0 +# MAGNETIZATION 1.0 &END &CELL ABC 8 8 8 diff --git a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp index 462a94a4ef..4d0be5c260 100644 --- a/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp +++ b/tests/QS/regtest-cdft-3/HeH-cdft-state-1.inp @@ -39,7 +39,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp index 7e3e185f65..582d579447 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1.inp @@ -45,7 +45,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp index 9babc609ac..05610afa09 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt1explicit.inp @@ -45,7 +45,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp index 53092b7e3e..fe00d8e424 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-broyden-bt2.inp @@ -45,7 +45,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp index 11ae514959..ae9b5ce55e 100644 --- a/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp +++ b/tests/QS/regtest-cdft-4-1/HeH-cdft-secant.inp @@ -45,7 +45,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp index e22ed8ec96..1db10ca185 100644 --- a/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp +++ b/tests/QS/regtest-cdft-4-3/HeH-cdft-newton-fd1.inp @@ -45,7 +45,7 @@ &END GLOBAL &FORCE_EVAL - METHOD QS + METHOD QS @SET BECKE_STR ${BECKE_STR_1} @SET BECKE_TARGET ${BECKE_TARGET_1} @include dft-common-params.inc diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp index ee0cb3729a..036b957976 100644 --- a/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp +++ b/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp @@ -1,13 +1,13 @@ &GLOBAL PROJECT run-corr_dipm-RKS - RUN_TYPE ENERGY + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_POTENTIALS SURFACE_DIPOLE_CORRECTION TRUE SURF_DIP_DIR Z @@ -18,7 +18,7 @@ MULTIPLICITY 1 &QS - METHOD GPW + METHOD GPW EPS_DEFAULT 1.0E-8 &END @@ -26,14 +26,14 @@ PERIODIC XYZ &END - &SCF + &SCF SCF_GUESS ATOMIC - MAX_SCF 100 + MAX_SCF 100 EPS_SCF 1.0E-4 ADDED_MOS 10 &DIAGONALIZATION ALGORITHM STANDARD ! Do not change - &END + &END &MIXING METHOD BROYDEN_MIXING &END @@ -62,9 +62,9 @@ &END XC &END DFT - + &SUBSYS - &CELL + &CELL ABC [angstrom] 3.192 5.529 28.650 PERIODIC XYZ &END CELL @@ -77,13 +77,13 @@ &END &KIND Mg - BASIS_SET DZVP-GTH-PADE-q2 + BASIS_SET DZVP-GTH-PADE-q2 POTENTIAL GTH-PADE-q2 &END KIND &KIND pNe ELEMENT Ne - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE CORE_CORRECTION -0.0001 &END KIND &END SUBSYS diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp index d135f419ab..4eade62b85 100644 --- a/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp +++ b/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp @@ -1,13 +1,13 @@ &GLOBAL PROJECT run-corr_dipm-UKS - RUN_TYPE ENERGY + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS + POTENTIAL_FILE_NAME GTH_POTENTIALS SURFACE_DIPOLE_CORRECTION TRUE SURF_DIP_DIR Z @@ -19,7 +19,7 @@ UKS .TRUE. &QS - METHOD GPW + METHOD GPW EPS_DEFAULT 1.0E-8 &END @@ -27,14 +27,14 @@ PERIODIC XYZ &END - &SCF + &SCF SCF_GUESS ATOMIC - MAX_SCF 100 + MAX_SCF 100 EPS_SCF 1.0E-4 ADDED_MOS 10 &DIAGONALIZATION ALGORITHM STANDARD ! Do not change - &END + &END &MIXING METHOD BROYDEN_MIXING &END @@ -64,9 +64,9 @@ &END XC &END DFT - + &SUBSYS - &CELL + &CELL ABC [angstrom] 3.192 5.529 28.650 PERIODIC XYZ &END CELL diff --git a/tests/QS/regtest-debug-1/h2o_dipole.inp b/tests/QS/regtest-debug-1/h2o_dipole.inp index 0334c62730..4385979757 100644 --- a/tests/QS/regtest-debug-1/h2o_dipole.inp +++ b/tests/QS/regtest-debug-1/h2o_dipole.inp @@ -7,7 +7,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -67,5 +67,5 @@ DEBUG_POLARIZABILITY .FALSE. DE 0.0002 &END - + diff --git a/tests/QS/regtest-debug-1/h2o_gapw.inp b/tests/QS/regtest-debug-1/h2o_gapw.inp index a4aa21081e..656fff2fce 100644 --- a/tests/QS/regtest-debug-1/h2o_gapw.inp +++ b/tests/QS/regtest-debug-1/h2o_gapw.inp @@ -18,7 +18,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -79,5 +79,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-1/h2o_gga.inp b/tests/QS/regtest-debug-1/h2o_gga.inp index d55f86f966..51f1694638 100644 --- a/tests/QS/regtest-debug-1/h2o_gga.inp +++ b/tests/QS/regtest-debug-1/h2o_gga.inp @@ -18,7 +18,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -79,5 +79,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-1/h2o_pdip.inp b/tests/QS/regtest-debug-1/h2o_pdip.inp index 8e4e5ad8f0..c18b3139ba 100644 --- a/tests/QS/regtest-debug-1/h2o_pdip.inp +++ b/tests/QS/regtest-debug-1/h2o_pdip.inp @@ -7,7 +7,7 @@ &PERIODIC_EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -66,5 +66,5 @@ DEBUG_POLARIZABILITY .FALSE. DE 0.0002 &END - + diff --git a/tests/QS/regtest-debug-1/h2o_periodic.inp b/tests/QS/regtest-debug-1/h2o_periodic.inp index 2e5e3158ea..688069e116 100644 --- a/tests/QS/regtest-debug-1/h2o_periodic.inp +++ b/tests/QS/regtest-debug-1/h2o_periodic.inp @@ -18,7 +18,7 @@ &PERIODIC_EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -78,5 +78,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-1/h2o_polar.inp b/tests/QS/regtest-debug-1/h2o_polar.inp index e9a9b4012d..6f8db21f9b 100644 --- a/tests/QS/regtest-debug-1/h2o_polar.inp +++ b/tests/QS/regtest-debug-1/h2o_polar.inp @@ -18,7 +18,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -79,5 +79,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-2/h2o_hfx.inp b/tests/QS/regtest-debug-2/h2o_hfx.inp index 8bcf101da7..a06694eb65 100644 --- a/tests/QS/regtest-debug-2/h2o_hfx.inp +++ b/tests/QS/regtest-debug-2/h2o_hfx.inp @@ -18,7 +18,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -84,5 +84,5 @@ DE 0.0002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-2/h2o_hfx_admm.inp b/tests/QS/regtest-debug-2/h2o_hfx_admm.inp index 26ebaee3c9..6413ed8523 100644 --- a/tests/QS/regtest-debug-2/h2o_hfx_admm.inp +++ b/tests/QS/regtest-debug-2/h2o_hfx_admm.inp @@ -26,7 +26,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT OFF PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -96,5 +96,5 @@ DE 0.0002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-2/h2o_lri.inp b/tests/QS/regtest-debug-2/h2o_lri.inp index dad926d139..0c08c73693 100644 --- a/tests/QS/regtest-debug-2/h2o_lri.inp +++ b/tests/QS/regtest-debug-2/h2o_lri.inp @@ -20,7 +20,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -83,5 +83,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-2/h2o_pade_fd.inp b/tests/QS/regtest-debug-2/h2o_pade_fd.inp index 32366500b4..22f41d5ef0 100644 --- a/tests/QS/regtest-debug-2/h2o_pade_fd.inp +++ b/tests/QS/regtest-debug-2/h2o_pade_fd.inp @@ -19,7 +19,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -81,5 +81,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 1.e-4 &END - + diff --git a/tests/QS/regtest-debug-3/h2o_pbe0.inp b/tests/QS/regtest-debug-3/h2o_pbe0.inp index 515052263a..cddfef3f48 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0.inp @@ -18,7 +18,7 @@ &EFIELD &END &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS @@ -83,5 +83,5 @@ DE 0.002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp index 531ff888d4..cb7a04304c 100644 --- a/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_pbe0_admm.inp @@ -19,7 +19,7 @@ &END QS &AUXILIARY_DENSITY_MATRIX_METHOD ADMM_PURIFICATION_METHOD NONE - EXCH_CORRECTION_FUNC BECKE88X + EXCH_CORRECTION_FUNC BECKE88X EXCH_SCALING_MODEL NONE METHOD BASIS_PROJECTION &END @@ -97,5 +97,5 @@ DE 0.0002 EPS_NO_ERROR_CHECK 5.e-5 &END - + diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp index f4554b1bbe..a7fe23774e 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-2.inp @@ -50,7 +50,7 @@ &END DFT &SUBSYS &KIND Si - ELEMENT Si + ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp index 400cce9d05..89ca20f966 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-3.inp @@ -50,7 +50,7 @@ &END DFT &SUBSYS &KIND Si - ELEMENT Si + ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp index d0633843a4..7c2b862cd7 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-4.inp @@ -50,7 +50,7 @@ &END DFT &SUBSYS &KIND Si - ELEMENT Si + ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp index 4b70913555..0d0ede9965 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8-5.inp @@ -50,7 +50,7 @@ &END DFT &SUBSYS &KIND Si - ELEMENT Si + ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND diff --git a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp index 24dd4dba6b..da98678417 100644 --- a/tests/QS/regtest-dft-filtermat/Si_bulk8.inp +++ b/tests/QS/regtest-dft-filtermat/Si_bulk8.inp @@ -50,7 +50,7 @@ &END DFT &SUBSYS &KIND Si - ELEMENT Si + ELEMENT Si BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp index bb8cf3524a..48a68b4fcb 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t1.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp index d00491fa6f..4d5af79a28 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t2.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp index 78bfb6f51d..3c0196a203 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd2_t3.inp @@ -26,7 +26,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp index f41713eb43..3e6bb3f440 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t1.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp index e1fce4cc90..718bfab439 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t2.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp index e3b7d146a4..1b2f6f4b2e 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3_t3.inp @@ -26,7 +26,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp index ee4271c063..fd88ae1fba 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3src1.inp @@ -17,7 +17,7 @@ EPS_GVG 1.0E-6 &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 1 &OT @@ -68,16 +68,16 @@ &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PBE - &END KIND + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL LOW PROJECT D3-SRC RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp b/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp index 0e93019a68..e95d5000a2 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp +++ b/tests/QS/regtest-dft-vdw-corr-1/dftd3src2.inp @@ -13,7 +13,7 @@ EPS_GVG 1.0E-6 &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 50 &OT @@ -61,16 +61,16 @@ &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-PBE - &END KIND + &END KIND &KIND C BASIS_SET DZVP-GTH POTENTIAL GTH-PBE - &END KIND + &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL - PRINT_LEVEL LOW + PRINT_LEVEL LOW PROJECT D3-SRC RUN_TYPE GEO_OPT &END GLOBAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp index 711c7a81cf..c39fbc3607 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t10.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp index 8f9cee1590..b8e2729175 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t11.inp @@ -52,7 +52,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp index 308c12df61..788a925f2e 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t12.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp index 2172d2018a..de8e395f52 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t13.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp index e7b75810ac..7d2400beaa 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t14.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp index 45c2b19ed9..191b031519 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t15.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp index 7e5ddd5896..6aae3f35f9 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t5.inp @@ -27,7 +27,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp index 50f45efd10..993895c359 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t6.inp @@ -52,7 +52,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp index 971dc25173..e2c9fede74 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t7.inp @@ -52,7 +52,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp index 75020761a2..620daf00e2 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t8.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp index e8bfc7f705..118c05966e 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp +++ b/tests/QS/regtest-dft-vdw-corr-2/dftd3_t9.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp index db4f8f7dae..a700208717 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/argon-beef.inp @@ -3,7 +3,7 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL - + &MGRID CUTOFF 250 NGRIDS 1 @@ -16,7 +16,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 100 - + SCF_GUESS ATOMIC &END SCF diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp index eca784bcd0..cccb6c6e64 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t1.inp @@ -21,7 +21,7 @@ EPS_SCF 1.0e-0 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp index 812bd26036..9217f314c4 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t3.inp @@ -28,7 +28,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp index a1853d8f86..35b2469e55 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp +++ b/tests/QS/regtest-dft-vdw-corr-3/dftd3bj_t4.inp @@ -52,7 +52,7 @@ EPS_SCF 1.0e-5 &END SCF &XC - &XC_FUNCTIONAL PBE + &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp index 2dfe737ee9..db9055b5f8 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_01.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp index 342a7059d7..60a50fe7a3 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_02.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp index 47cd3edc60..88347eb7f5 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_03.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp index 00b5e1e78c..be423583f8 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_04.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp index 09a94ba4a4..ca1814c8a8 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_05.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp index 796363f4a8..ec0ca5032f 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_06.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_07.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_07.inp index 3c6ea0de59..f5f4351ffb 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_07.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_07.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_08.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_08.inp index 83a5352bed..9df459f2ec 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_08.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_08.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_09.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_09.inp index e82bde10c7..5db3d476bc 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_09.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_09.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_10.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_10.inp index 6fe3cc4079..3c4bc6dedb 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_10.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_10.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp index e8fa67ebd3..dc10632d61 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_11.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_12.inp b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_12.inp index 8796454d77..cc1ca2c85f 100644 --- a/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_12.inp +++ b/tests/QS/regtest-dm-ls-scf-2/ace_ala_nme_pm6_12.inp @@ -4,7 +4,7 @@ &QS METHOD PM6 LS_SCF - &SE + &SE &END &END QS &LS_SCF diff --git a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp index a01c53218f..5e7a06803b 100644 --- a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp @@ -31,7 +31,7 @@ &COORD C 0.0 0.0 0.0 &END COORD - # test that in a minimal basis we still get the proper trace + # test that in a minimal basis we still get the proper trace &KIND C BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp index 1cdbe42c65..f5920019fb 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp @@ -24,15 +24,15 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES OFF PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &CHEBYSHEV N_CHEBYSHEV 400 &DOS N_GRIDPOINTS 2000 &END DOS &PRINT_SPECIFIC_E_DENSITY_CUBE - MIN_ENERGY -0.28 -0.14 0.01 - MAX_ENERGY -0.15 0.00 0.15 + MIN_ENERGY -0.28 -0.14 0.01 + MAX_ENERGY -0.15 0.00 0.15 &END PRINT_SPECIFIC_E_DENSITY_CUBE &END CHEBYSHEV &END diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp index c2ac3c4ff9..8887ba325f 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-read.inp @@ -24,7 +24,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES OFF PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 RESTART_READ &END &SCF diff --git a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp index 980bb7741e..543a3ee31c 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2O-restart-write.inp @@ -24,7 +24,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES OFF PERFORM_MU_SCAN OFF - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 RESTART_WRITE &END &SCF diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp index 6294e36044..20dc3107d7 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-1.inp @@ -39,7 +39,7 @@ FILTER_FACTOR 1.0 FILTER_FACTOR_SCALE 1.0 MIN_FILTER 1.0 - &END + &END &END &SCF EPS_SCF 1.0E-8 diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp index d0a9462cba..06781ddb35 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-2.inp @@ -39,7 +39,7 @@ FILTER_FACTOR 10.0 FILTER_FACTOR_SCALE 0.5 MIN_FILTER 1.0 - &END + &END &END &SCF EPS_SCF 1.0E-8 diff --git a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp index 3a5e0ad31a..a2f7b0cb2e 100644 --- a/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp +++ b/tests/QS/regtest-dm-ls-scf-3/H2_curvy-3.inp @@ -45,7 +45,7 @@ FILTER_FACTOR 1.0 FILTER_FACTOR_SCALE 1.0 MIN_FILTER 1.0 - &END + &END &END &SCF EPS_SCF 1.0E-8 diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp index c9e1925ef6..4b5136f264 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-DEFAULTS.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp index fc7510001c..61019f0d40 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp index 7eec30fafc..f72283350d 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp index b02a8c1d74..b9163643cb 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ3.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp index a1fd67a52c..ae20c6d115 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ4.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp index b3698d86b2..495a0a8711 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ5.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp index c0c0d13ca5..eba6710ff7 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ6.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp index 8cf5324fe7..6a0b101f9a 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-NEWTONSCHULZ7.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp index 3967c0297d..e7ed2ee753 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT3.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp index 16a700233b..fd92e33c09 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT4.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp index 5967312a63..87065ca9b4 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-PROOT5.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp index a954e10eaf..161101b2a1 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP @SET NREP 1 &FORCE_EVAL METHOD QS diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp index 42b84a3f1f..f93000ca90 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP @SET NREP 1 &FORCE_EVAL METHOD QS diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp index 6651fc75b1..7e53513e02 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-DIRECT.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp index dc0547fc93..f85c1e969b 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp index 38e22a0c49..96a28a1360 100644 --- a/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp +++ b/tests/QS/regtest-dm-ls-scf-4/H2O-dft-ls-SUBMATRIX-NS3.inp @@ -1,4 +1,4 @@ -! size can be tuned by setting NREP +! size can be tuned by setting NREP ! molecular clustering is an interesting parameter @SET NREP 1 &FORCE_EVAL diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp index a5bb7321f6..c592642a46 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_allelec PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -44,7 +44,7 @@ FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-4 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp index f3098971d0..2c8c4877d9 100644 --- a/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp +++ b/tests/QS/regtest-double-hybrid-1/H2O_B2PLYP_GPW.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_gpw PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -45,7 +45,7 @@ FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION @@ -67,7 +67,7 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 7.0 7.0 7.0 + ABC [angstrom] 7.0 7.0 7.0 PERIODIC NONE &END CELL &KIND H diff --git a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp index 8715415b85..e04f722eeb 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_allelec PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -44,7 +44,7 @@ FRACTION 0.65 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp index 28a46d4db0..d70fde5b88 100644 --- a/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp +++ b/tests/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_allelec PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -32,7 +32,7 @@ &END SCF ! Parameters for the DSD-BLYP double hybrid functional (ax=0.69 ac=0.54 cOS=0.46 cSS=0.37) &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LYP SCALE_C 0.69 &END @@ -44,7 +44,7 @@ FRACTION 0.69 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp index 2b2e32efb2..ef7c7f66ca 100644 --- a/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp +++ b/tests/QS/regtest-double-hybrid-3/CH3_B2PLYP_allelec.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT CH3_allelec_B2PLYP PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -43,7 +43,7 @@ FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp index b4a01471d5..51baf245bc 100644 --- a/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp +++ b/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_allelec PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -44,7 +44,7 @@ FRACTION 0.53 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ec/2H2O_ecmao.inp b/tests/QS/regtest-ec/2H2O_ecmao.inp index 5f92c01d79..43e132e4f2 100644 --- a/tests/QS/regtest-ec/2H2O_ecmao.inp +++ b/tests/QS/regtest-ec/2H2O_ecmao.inp @@ -31,7 +31,7 @@ HARRIS_BASIS HARRIS MAO &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -39,7 +39,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -70,7 +70,7 @@ BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP POTENTIAL GTH-PADE-q6 - MAO 4 + MAO 4 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/2H2O_ecmao2.inp b/tests/QS/regtest-ec/2H2O_ecmao2.inp index 19bf1ba9d2..d556ddd9ff 100644 --- a/tests/QS/regtest-ec/2H2O_ecmao2.inp +++ b/tests/QS/regtest-ec/2H2O_ecmao2.inp @@ -33,7 +33,7 @@ MAO_MAX_ITER 1000 MAO_EPS_GRAD 1.e-7 &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -41,7 +41,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -72,7 +72,7 @@ BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP POTENTIAL GTH-PADE-q6 - MAO 4 + MAO 4 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2O_ec.inp b/tests/QS/regtest-ec/H2O_ec.inp index dcec818318..ea67a3bf1c 100644 --- a/tests/QS/regtest-ec/H2O_ec.inp +++ b/tests/QS/regtest-ec/H2O_ec.inp @@ -12,17 +12,17 @@ &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL - &PBE + &XC_FUNCTIONAL + &PBE &END &END &END XC &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -50,7 +50,7 @@ BASIS_SET ORB DZVP-GTH-BLYP BASIS_SET HARRIS TZVDD3DF3PD-GTH-BLYP POTENTIAL GTH-PADE-q6 - MAO 4 + MAO 4 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp b/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp index 5366a33f57..56544fdae1 100644 --- a/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp +++ b/tests/QS/regtest-ec/H2_H2O-xcLLP_ec.inp @@ -45,7 +45,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-ec/H2_H2O_ec.inp b/tests/QS/regtest-ec/H2_H2O_ec.inp index ba4add9c48..dc5b6fe15e 100644 --- a/tests/QS/regtest-ec/H2_H2O_ec.inp +++ b/tests/QS/regtest-ec/H2_H2O_ec.inp @@ -30,7 +30,7 @@ &ENERGY_CORRECTION HARRIS_BASIS HARRIS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -38,7 +38,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-ec/H2_H2O_ecprim.inp b/tests/QS/regtest-ec/H2_H2O_ecprim.inp index f5763033b6..c706062060 100644 --- a/tests/QS/regtest-ec/H2_H2O_ecprim.inp +++ b/tests/QS/regtest-ec/H2_H2O_ecprim.inp @@ -30,7 +30,7 @@ &ENERGY_CORRECTION HARRIS_BASIS PRIMITIVE &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -38,7 +38,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-ec/HF_ec_dipole.inp b/tests/QS/regtest-ec/HF_ec_dipole.inp index 29e37f62bc..f30048edea 100644 --- a/tests/QS/regtest-ec/HF_ec_dipole.inp +++ b/tests/QS/regtest-ec/HF_ec_dipole.inp @@ -17,9 +17,9 @@ &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -27,10 +27,10 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE &END &END @@ -41,8 +41,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.000000 0.000000 1.050000 + H 0.000000 0.000000 0.000000 + F 0.000000 0.000000 1.050000 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -55,7 +55,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT HF + PROJECT HF RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/regtest-ec/HF_ec_field.inp b/tests/QS/regtest-ec/HF_ec_field.inp index 4628547379..fd85fde093 100644 --- a/tests/QS/regtest-ec/HF_ec_field.inp +++ b/tests/QS/regtest-ec/HF_ec_field.inp @@ -21,9 +21,9 @@ &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE &END &END @@ -31,10 +31,10 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE &END &END @@ -45,8 +45,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.000000 0.000000 1.050000 + H 0.000000 0.000000 0.000000 + F 0.000000 0.000000 1.050000 &END COORD &KIND H BASIS_SET ORB DZVP-GTH-BLYP @@ -59,7 +59,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT HF + PROJECT HF RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/regtest-ec/N2_ec-hfx-admm.inp b/tests/QS/regtest-ec/N2_ec-hfx-admm.inp index 121caaeca5..26d421750e 100644 --- a/tests/QS/regtest-ec/N2_ec-hfx-admm.inp +++ b/tests/QS/regtest-ec/N2_ec-hfx-admm.inp @@ -22,9 +22,9 @@ &END &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE &END &END @@ -49,8 +49,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -62,7 +62,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT N2 + PROJECT N2 RUN_TYPE DEBUG ## RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ec/N2_ec-hfx.inp b/tests/QS/regtest-ec/N2_ec-hfx.inp index dba1c65dc3..0bd950b42b 100644 --- a/tests/QS/regtest-ec/N2_ec-hfx.inp +++ b/tests/QS/regtest-ec/N2_ec-hfx.inp @@ -15,9 +15,9 @@ &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE &END &END @@ -25,7 +25,7 @@ &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL NONE @@ -42,8 +42,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -53,7 +53,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT N2 + PROJECT N2 ## RUN_TYPE DEBUG RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW diff --git a/tests/QS/regtest-ec/N2_ec.inp b/tests/QS/regtest-ec/N2_ec.inp index 71adfbdc33..9238875ff7 100644 --- a/tests/QS/regtest-ec/N2_ec.inp +++ b/tests/QS/regtest-ec/N2_ec.inp @@ -15,20 +15,20 @@ &END QS &ENERGY_CORRECTION ENERGY_FUNCTIONAL HARRIS - HARRIS_BASIS ORBITAL + HARRIS_BASIS ORBITAL &XC - &XC_FUNCTIONAL - &PBE + &XC_FUNCTIONAL + &PBE &END &END &END XC &END ENERGY_CORRECTION &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE &END &END @@ -39,8 +39,8 @@ ABC 6.0 6.0 6.0 &END CELL &COORD - N 0.000000 0.000000 0.650000 - N 0.000000 0.000000 -0.650000 + N 0.000000 0.000000 0.650000 + N 0.000000 0.000000 -0.650000 &END COORD &KIND N BASIS_SET ORB DZVP-GTH-BLYP @@ -50,7 +50,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT N2 + PROJECT N2 ## RUN_TYPE DEBUG RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW diff --git a/tests/QS/regtest-embed/H2O_H2_pbe.inp b/tests/QS/regtest-embed/H2O_H2_pbe.inp index d2f582b024..9d5fabfc33 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT h2o_h2_pbe PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -14,37 +14,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -64,11 +64,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -122,9 +122,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -179,8 +179,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -257,11 +257,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -329,8 +329,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp b/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp index 38bbc2280d..51768ff2c8 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_FAB.inp @@ -1,7 +1,7 @@ ! ! Closed shell Finzel-Ayers-Bultinck update of the embedding potential -! -&GLOBAL +! +&GLOBAL PROJECT h2o_h2_pbe_fab PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -17,37 +17,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -65,11 +65,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -121,9 +121,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -176,8 +176,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -245,11 +245,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -302,8 +302,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 3.75 0.0 - H 1.75 4.50 0.0 + H 1.75 3.75 0.0 + H 1.75 4.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp b/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp index 10ab16415f..0b9088004d 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_baerends_uks.inp @@ -1,7 +1,7 @@ ! ! Closed shell grid-based optimization of the embedding potential -! -&GLOBAL +! +&GLOBAL PROJECT h2o_h2_pbe_leeuwen_uks PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -17,37 +17,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -67,11 +67,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -127,9 +127,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -186,8 +186,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -258,11 +258,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -332,8 +332,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp b/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp index 3f504210f6..dcac400f2f 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_grid.inp @@ -1,7 +1,7 @@ ! ! Closed shell grid-based optimization of the embedding potential -! -&GLOBAL +! +&GLOBAL PROJECT h2o_h2_pbe_grid PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -17,37 +17,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -67,11 +67,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -125,9 +125,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -182,8 +182,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -251,11 +251,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -323,8 +323,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp b/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp index 4bd737d6cf..13399d8319 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_mp2.inp @@ -1,7 +1,7 @@ ! -! MP2 (H2) embedded in PBE (H2 and H2O) +! MP2 (H2) embedded in PBE (H2 and H2O) ! -&GLOBAL +&GLOBAL PROJECT h2o_h2_pbe_mp2 PRINT_LEVEL HIGH RUN_TYPE ENERGY @@ -17,37 +17,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -67,11 +67,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -125,9 +125,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -182,8 +182,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -250,11 +250,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -329,8 +329,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp b/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp index 8dc19a1c2e..bbd9e5f7a0 100644 --- a/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp +++ b/tests/QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp @@ -1,8 +1,8 @@ #CPQA DEPENDS H2O_H2_pbe_mp2.inp ! RPA (H2) embedded in PBE (H2 and H2O): -! restart from the previously optimized +! restart from the previously optimized ! embedding potential (H2O_H2_pbe.inp) -&GLOBAL +&GLOBAL PROJECT h2o_h2_pbe_rpa_restart PRINT_LEVEL HIGH RUN_TYPE ENERGY @@ -19,37 +19,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 3 + 1 3 &END &FRAGMENT 2 - 4 5 + 4 5 &END &FRAGMENT 3 - 1 5 + 1 5 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 3 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 5 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 2 - MAP 2 + MAP 2 &END &END &END @@ -69,11 +69,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -126,9 +126,9 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -182,8 +182,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -251,11 +251,11 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - O 1.75 1.5 0.0 - H 1.0 1.0 0.0 - H 2.5 1.0 0.0 - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + O 1.75 1.5 0.0 + H 1.0 1.0 0.0 + H 2.5 1.0 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -327,8 +327,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.50 0.0 + H 1.75 2.75 0.0 + H 1.75 3.50 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp b/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp index 225e5a44e5..a84f34a782 100644 --- a/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp +++ b/tests/QS/regtest-embed/H4_H8_pbe_pbe0_const_pot.inp @@ -2,7 +2,7 @@ ! Tests level shifting, printing embedding potential cubes ! and adding a constant part to the embedding potential ! -&GLOBAL +&GLOBAL PROJECT h4_h8_pbe_pbe0_4_const PRINT_LEVEL HIGH RUN_TYPE ENERGY @@ -18,37 +18,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 4 + 1 4 &END &FRAGMENT 2 - 5 8 + 5 8 &END &FRAGMENT 3 - 1 8 + 1 8 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 4 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 4 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 8 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 4 - MAP 2 + MAP 2 &END &END &END diff --git a/tests/QS/regtest-embed/H_H_given_embed.inp b/tests/QS/regtest-embed/H_H_given_embed.inp index 43784be109..ad3e21e81b 100644 --- a/tests/QS/regtest-embed/H_H_given_embed.inp +++ b/tests/QS/regtest-embed/H_H_given_embed.inp @@ -1,8 +1,8 @@ ! ! Open-shell grid-based optimization of the embedding potential -! with restart from potetnials in cube format -! -&GLOBAL +! with restart from potetnials in cube format +! +&GLOBAL PROJECT h_h_given_embed PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -68,7 +68,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp index 569892f73f..a7657ad993 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_singlet_roks.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT h_h_pbe_pbe0_roks PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -14,37 +14,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 1 + 1 1 &END &FRAGMENT 2 - 2 2 + 2 2 &END &FRAGMENT 3 - 1 2 + 1 2 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 1 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 2 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &END @@ -64,8 +64,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -113,7 +113,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 + H 1.75 2.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -162,7 +162,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -223,8 +223,8 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 3.75 0.0 + H 1.75 2.75 0.0 + H 1.75 3.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -286,7 +286,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp index a49f3168d8..6717979875 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT h_h_pbe_pbe0_triplet PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -14,37 +14,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 1 + 1 1 &END &FRAGMENT 2 - 2 2 + 2 2 &END &FRAGMENT 3 - 1 2 + 1 2 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 1 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 2 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &END @@ -64,8 +64,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -116,7 +116,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 + H 1.75 2.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -168,7 +168,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -232,8 +232,8 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -298,7 +298,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp index abd90d3ce7..e98214c9dc 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp @@ -1,7 +1,7 @@ ! ! Open-shell grid-based optimization of the embedding potential -! -&GLOBAL +! +&GLOBAL PROJECT h_h_pbe_pbe0_triplet_grid PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -17,37 +17,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 1 + 1 1 &END &FRAGMENT 2 - 2 2 + 2 2 &END &FRAGMENT 3 - 1 2 + 1 2 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 1 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 2 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &END @@ -67,8 +67,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -119,7 +119,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 + H 1.75 2.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -171,7 +171,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -238,8 +238,8 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -304,7 +304,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp index 7c79cb15ee..8f6a4cbbc7 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_grid_restart_cube.inp @@ -1,9 +1,9 @@ #CPQA DEPENDS H_H_pbe_pbe0_triplet_grid.inp ! ! Open-shell grid-based optimization of the embedding potential -! with restart from potetnials in cube format -! -&GLOBAL +! with restart from potetnials in cube format +! +&GLOBAL PROJECT h_h_pbe_pbe0_triplet_grid_restart_cube PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -19,37 +19,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 1 + 1 1 &END &FRAGMENT 2 - 2 2 + 2 2 &END &FRAGMENT 3 - 1 2 + 1 2 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 1 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 2 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &END @@ -69,8 +69,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -121,7 +121,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 + H 1.75 2.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -173,7 +173,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -243,8 +243,8 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -309,7 +309,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp index f82fc15e28..f814155db7 100644 --- a/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp +++ b/tests/QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp @@ -2,7 +2,7 @@ ! ! Test restart in the spin-unrestricted case ! -&GLOBAL +&GLOBAL PROJECT h_h_pbe_pbe0_triplet_restart PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -18,37 +18,37 @@ &MAPPING &FORCE_EVAL_EMBED &FRAGMENT 1 - 1 1 + 1 1 &END &FRAGMENT 2 - 2 2 + 2 2 &END &FRAGMENT 3 - 1 2 + 1 2 &END &END &FORCE_EVAL 1 &FRAGMENT 1 1 1 - MAP 1 + MAP 1 &END &END &FORCE_EVAL 2 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &FORCE_EVAL 3 &FRAGMENT 1 1 2 - MAP 3 + MAP 3 &END &END &FORCE_EVAL 4 &FRAGMENT 1 1 1 - MAP 2 + MAP 2 &END &END &END @@ -68,8 +68,8 @@ POTENTIAL GTH-HF-q6 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -120,7 +120,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 + H 1.75 2.75 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -172,7 +172,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -240,8 +240,8 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 2.75 0.0 - H 1.75 4.25 0.0 + H 1.75 2.75 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL @@ -306,7 +306,7 @@ POTENTIAL GTH-HF-q1 &END KIND &COORD - H 1.75 4.25 0.0 + H 1.75 4.25 0.0 &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-epr-1/H2Om.inp b/tests/QS/regtest-epr-1/H2Om.inp index d48f513d1a..62758f7c78 100644 --- a/tests/QS/regtest-epr-1/H2Om.inp +++ b/tests/QS/regtest-epr-1/H2Om.inp @@ -15,10 +15,10 @@ H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 &END COORD - &TOPOLOGY + &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES - &END TOPOLOGY + &END TOPOLOGY &KIND O BASIS_SET DZVP-ALL POTENTIAL ALL @@ -53,14 +53,14 @@ &SCF MAX_SCF 40 EPS_SCF 1.0E-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &DIAGONALIZATION T ALGORITHM STANDARD MAX_ITER 20 &END DIAGONALIZATION &MIXING &END MIXING - &END SCF + &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-epr-1/NO2-EPR-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-1.inp index 0037d31b65..cd3b0a9ef7 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-1.inp @@ -49,7 +49,7 @@ &END &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-2.inp b/tests/QS/regtest-epr-1/NO2-EPR-2.inp index 759ba7e0b9..7317ab9fe7 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-2.inp @@ -37,7 +37,7 @@ &EPR &PRINT &G_TENSOR - SOO_RHO_HARD + SOO_RHO_HARD &XC &XC_FUNCTIONAL &XALPHA @@ -51,7 +51,7 @@ &END &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-3.inp b/tests/QS/regtest-epr-1/NO2-EPR-3.inp index b71eb379cc..39d528b0ab 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-3.inp @@ -37,7 +37,7 @@ &EPR &PRINT &G_TENSOR - SOO_RHO_HARD + SOO_RHO_HARD &XC &XC_FUNCTIONAL &XALPHA @@ -51,7 +51,7 @@ &END &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp index 497c8da40e..ee605d0e9f 100644 --- a/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp +++ b/tests/QS/regtest-epr-1/NO2-EPR-keys-1.inp @@ -51,7 +51,7 @@ &END &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-1.inp b/tests/QS/regtest-epr-2/NO2-EPR-1.inp index 3ce5d9a480..d96efc3a59 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-1.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-1.inp @@ -51,7 +51,7 @@ &END &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-2.inp b/tests/QS/regtest-epr-2/NO2-EPR-2.inp index 560666ccdd..9a708650bd 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-2.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-2.inp @@ -52,7 +52,7 @@ &END &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-epr-2/NO2-EPR-3.inp b/tests/QS/regtest-epr-2/NO2-EPR-3.inp index 8242be7b8b..ca60b89626 100644 --- a/tests/QS/regtest-epr-2/NO2-EPR-3.inp +++ b/tests/QS/regtest-epr-2/NO2-EPR-3.inp @@ -51,7 +51,7 @@ &END &SUBSYS &CELL - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 &END CELL &COORD N 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp index ddc3496e25..460b8bb1d3 100644 --- a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp +++ b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_list.inp @@ -4,7 +4,7 @@ PROJECT CH3SH_xastpfh_list IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 MAX_SCF 10 @@ -76,12 +76,12 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART &EACH XAS_SCF 1 &END - &END + &END &XES_SPECTRUM &END &XAS_SPECTRUM @@ -98,7 +98,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL @@ -115,7 +115,7 @@ LEBEDEV_GRID 50 RADIAL_GRID 100 &END - + &KIND H BASIS_SET 6-31G* POTENTIAL ALL diff --git a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp index 97e540cee5..b07bb999e3 100644 --- a/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp +++ b/tests/QS/regtest-gapw-1/CH3SH_xastpfh_overlap.inp @@ -4,7 +4,7 @@ PROJECT CH3SH_xastpfh_overlap IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 MAX_SCF 10 @@ -78,12 +78,12 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART &EACH XAS_SCF 1 &END - &END + &END &XES_SPECTRUM &END &XAS_SPECTRUM @@ -100,7 +100,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL @@ -117,7 +117,7 @@ LEBEDEV_GRID 50 RADIAL_GRID 100 &END - + &KIND H BASIS_SET 6-31G* POTENTIAL ALL diff --git a/tests/QS/regtest-gapw-1/CO.inp b/tests/QS/regtest-gapw-1/CO.inp index 9de1385931..5b7bc6a4e9 100644 --- a/tests/QS/regtest-gapw-1/CO.inp +++ b/tests/QS/regtest-gapw-1/CO.inp @@ -3,7 +3,7 @@ PROJECT xas_hch_igloiii IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -37,7 +37,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 3 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -62,7 +62,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 + ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh.inp b/tests/QS/regtest-gapw-1/CO_xastpfh.inp index 53664ba0bb..edf0567d2e 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh.inp @@ -4,7 +4,7 @@ PROJECT CO_xastpfh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 MAX_SCF 10 @@ -78,12 +78,12 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART &EACH XAS_SCF 1 &END - &END + &END &XES_SPECTRUM &END &XAS_SPECTRUM @@ -100,7 +100,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp index 85333eb56b..d4ec66b4a0 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp @@ -4,7 +4,7 @@ PROJECT CO_xastpfh_gsot IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + # ADDED_MOS 1 1 &OT # OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 MAX_SCF 10 @@ -78,12 +78,12 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART &EACH XAS_SCF 1 &END - &END + &END &XES_SPECTRUM &END &XAS_SPECTRUM @@ -100,7 +100,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex.inp b/tests/QS/regtest-gapw-1/CO_xastpflex.inp index d23a99ef20..ffe69b75ec 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex.inp @@ -4,7 +4,7 @@ PROJECT co_tphh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,22 +61,22 @@ PERIODIC NONE &END POISSON - &XAS + &XAS METHOD TP_FLEX - ATOMS_LIST 1 1 + ATOMS_LIST 1 1 &LOCALIZE &PRINT &END &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART FILENAME ./co_tphh &EACH XAS_SCF 1 &END - &END + &END &XAS_SPECTRUM FILENAME ./pippo &END @@ -89,7 +89,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 + ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp index 5f62c240aa..180bb0a739 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3.inp @@ -4,7 +4,7 @@ PROJECT co_tphh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS METHOD TP_FLEX &SCF EPS_SCF 0.001 @@ -81,13 +81,13 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART FILENAME ./co_tphh &EACH XAS_SCF 1 &END - &END + &END &XAS_SPECTRUM FILENAME ./pippo &END @@ -100,7 +100,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 + ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp index eb45826c2e..4e058b3963 100644 --- a/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp +++ b/tests/QS/regtest-gapw-1/CO_xastpflex_c0.3l0.7.inp @@ -4,7 +4,7 @@ PROJECT co_tphh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS METHOD TP_FLEX &SCF EPS_SCF 0.001 @@ -82,13 +82,13 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART FILENAME ./co_tphh &EACH XAS_SCF 1 &END - &END + &END &XAS_SPECTRUM FILENAME ./pippo &END @@ -101,7 +101,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 + ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh.inp b/tests/QS/regtest-gapw-1/CO_xastphh.inp index 45ba577087..6d3cc1e93f 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh.inp @@ -4,7 +4,7 @@ PROJECT co_tphh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -62,7 +62,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 MAX_SCF 3 @@ -81,13 +81,13 @@ &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART FILENAME ./co_tphh &EACH XAS_SCF 1 &END - &END + &END &XAS_SPECTRUM FILENAME ./pippo &END @@ -106,7 +106,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 3.0 3.0 3.0 + ABC 3.0 3.0 3.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp index 0d6a0fbd66..53a913ea25 100644 --- a/tests/QS/regtest-gapw-1/CO_xastphh_r.inp +++ b/tests/QS/regtest-gapw-1/CO_xastphh_r.inp @@ -4,7 +4,7 @@ PROJECT co_tphh_r IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -62,7 +62,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.01 MAX_SCF 10 @@ -80,13 +80,13 @@ RESTART &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART FILENAME ./co_tphh &EACH XAS_SCF 1 &END - &END + &END &XAS_SPECTRUM FILENAME ./co_tphh_r &END @@ -102,7 +102,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp index 328ba3922e..2663f9e685 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all.inp @@ -29,7 +29,7 @@ MAX_SCF 50 EPS_SCF 5.0e-3 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 500. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -73,7 +73,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp index 05b442a503..bc567e2fff 100644 --- a/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_broy_gapw_all_xashh.inp @@ -29,7 +29,7 @@ MAX_SCF 50 EPS_SCF 5.0e-3 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 500. FIXED_MAGNETIC_MOMENT 0. &END @@ -117,7 +117,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp index 0f998f2173..8a2993aa09 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all.inp @@ -66,7 +66,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp index c749286de0..f406c839c6 100644 --- a/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp +++ b/tests/QS/regtest-gapw-1/c8_pmix_gapw_all_xashh.inp @@ -109,7 +109,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gapw-2/C-levelshift.inp b/tests/QS/regtest-gapw-2/C-levelshift.inp index 6c50ed4f7a..20c6909a10 100644 --- a/tests/QS/regtest-gapw-2/C-levelshift.inp +++ b/tests/QS/regtest-gapw-2/C-levelshift.inp @@ -38,7 +38,7 @@ &SCF CHOLESKY OFF LEVEL_SHIFT 0.2 - + ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 SCF_GUESS atomic diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp index ae8612185a..d19d2023f3 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp @@ -20,7 +20,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS RESTART + SCF_GUESS RESTART MAX_SCF 10 &END SCF &XC @@ -45,6 +45,6 @@ &END FORCE_EVAL &GLOBAL PROJECT H2 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp index 4f59a324e4..cedaa1d47d 100644 --- a/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp +++ b/tests/QS/regtest-gapw-2/H2-pbe-restart-run.inp @@ -48,6 +48,6 @@ &END FORCE_EVAL &GLOBAL PROJECT H2 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-gapw-2/Li-ROKS.inp b/tests/QS/regtest-gapw-2/Li-ROKS.inp index 28b16d7832..894b1c8cad 100644 --- a/tests/QS/regtest-gapw-2/Li-ROKS.inp +++ b/tests/QS/regtest-gapw-2/Li-ROKS.inp @@ -44,7 +44,7 @@ &END QS &SCF CHOLESKY OFF - + ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 SCF_GUESS atomic diff --git a/tests/QS/regtest-gapw-2/NO2-ROKS.inp b/tests/QS/regtest-gapw-2/NO2-ROKS.inp index 74b748729f..18b427a37f 100644 --- a/tests/QS/regtest-gapw-2/NO2-ROKS.inp +++ b/tests/QS/regtest-gapw-2/NO2-ROKS.inp @@ -61,7 +61,7 @@ QUADRATURE GC_LOG &END QS &SCF - + ROKS_SCHEME high-spin ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3 SCF_GUESS atomic diff --git a/tests/QS/regtest-gapw-3/CO.inp b/tests/QS/regtest-gapw-3/CO.inp index b52d81b9ab..bdf54cecae 100644 --- a/tests/QS/regtest-gapw-3/CO.inp +++ b/tests/QS/regtest-gapw-3/CO.inp @@ -2,7 +2,7 @@ PROJECT co_gapw_lsd IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -40,7 +40,7 @@ EPS_SCF 5.E-6 EPS_DIIS 0.4 MAX_SCF 100 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -65,7 +65,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpval.inp b/tests/QS/regtest-gapw-3/CO_xastpval.inp index f60bfd439b..ac9024aebd 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpval.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpval.inp @@ -4,7 +4,7 @@ PROJECT xes_core1_homo1 IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -43,7 +43,7 @@ EPS_SCF 5.E-6 EPS_DIIS 0.4 MAX_SCF 100 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -64,7 +64,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 EPS_DIIS 0.4 @@ -91,7 +91,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp index f9a18d737a..5a57becc9f 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh.inp @@ -1,10 +1,10 @@ #CPQA DEPENDS CO.inp &GLOBAL - PROJECT co_tpxhh + PROJECT co_tpxhh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -43,7 +43,7 @@ EPS_SCF 5.E-6 EPS_DIIS 0.4 MAX_SCF 100 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -65,7 +65,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 EPS_DIIS 0.4 @@ -97,7 +97,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp index b157d06b16..d159e1848b 100644 --- a/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp +++ b/tests/QS/regtest-gapw-3/CO_xastpxhh_loclist.inp @@ -4,7 +4,7 @@ PROJECT co_tpxhh_b IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -43,7 +43,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 1 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -65,7 +65,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 EPS_DIIS 0.4 @@ -101,7 +101,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp index 59bde53197..a372ddc7da 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core0.5.inp @@ -4,7 +4,7 @@ PROJECT xes_core0.5 IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -43,7 +43,7 @@ EPS_SCF 5.E-6 EPS_DIIS 0.4 MAX_SCF 100 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -64,7 +64,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.000001 EPS_DIIS 0.4 @@ -92,7 +92,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp index 21d4d7aa10..cdf21215ef 100644 --- a/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp +++ b/tests/QS/regtest-gapw-3/CO_xes_core1homo0.inp @@ -4,7 +4,7 @@ PROJECT xes_core1_homo0 IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -43,7 +43,7 @@ EPS_SCF 5.E-6 EPS_DIIS 0.4 MAX_SCF 100 - + ADDED_MOS 1 1 &OT OFF PRECONDITIONER FULL_ALL @@ -64,7 +64,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 5.E-6 EPS_DIIS 0.4 @@ -92,7 +92,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO.inp b/tests/QS/regtest-gapw-4/CO.inp index f10b764272..b009bdadbd 100644 --- a/tests/QS/regtest-gapw-4/CO.inp +++ b/tests/QS/regtest-gapw-4/CO.inp @@ -2,7 +2,7 @@ PROJECT co_lsd IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -36,7 +36,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 5 - + ADDED_MOS 1 1 &PRINT &TOTAL_DENSITIES MEDIUM @@ -58,7 +58,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp index 8b132844d4..bcbc285491 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh.inp @@ -4,7 +4,7 @@ PROJECT co_tpxfh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 5 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.05 EPS_DIIS 0.4 @@ -79,7 +79,7 @@ &RESTART &EACH XAS_SCF 4 - &END + &END ADD_LAST NUMERIC &END &XES_SPECTRUM @@ -87,12 +87,12 @@ &XAS_SPECTRUM &END - &END + &END &END &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp index 111aeac7db..d9c7799a05 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp @@ -4,7 +4,7 @@ PROJECT co_tpxfh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 2 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.05 EPS_DIIS 0.4 @@ -78,7 +78,7 @@ RESTART &PRINT &CLS_FUNCTION_CUBES - STRIDE 2 + STRIDE 2 CUBES_LIST 8 9 10 &END &PROGRAM_RUN_INFO @@ -98,7 +98,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp index 31218dd3e2..3e6dee978a 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_locall.inp @@ -4,7 +4,7 @@ PROJECT co_tpxfh IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 50 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.05 EPS_DIIS 0.4 @@ -92,7 +92,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp b/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp index 04d3305220..6d7fd88a4f 100644 --- a/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp +++ b/tests/QS/regtest-gapw-4/CO_xastpxfh_pdos.inp @@ -4,7 +4,7 @@ PROJECT co_tpxfh_pdos IOLEVEL MEDIUM RUN_TYPE ENERGY -&END +&END &FORCE_EVAL METHOD Quickstep @@ -39,7 +39,7 @@ EPS_SCF 5.E-7 EPS_DIIS 0.4 MAX_SCF 5 - + ADDED_MOS 2 2 &OT OFF PRECONDITIONER FULL_ALL @@ -61,7 +61,7 @@ PERIODIC NONE &END POISSON - &XAS + &XAS &SCF EPS_SCF 0.05 EPS_DIIS 0.4 @@ -83,7 +83,7 @@ &RESTART &EACH XAS_SCF 4 - &END + &END ADD_LAST NUMERIC &END &XES_SPECTRUM @@ -91,12 +91,12 @@ &XAS_SPECTRUM &END - &END + &END &END &END SECTION DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL diff --git a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp index 9d3174e55e..2a11ae08c4 100644 --- a/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp +++ b/tests/QS/regtest-gapw-4/H2O_Hnopaw_pp.inp @@ -23,8 +23,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -38,7 +38,7 @@ SCF_GUESS atomic MAX_SCF 2 EPS_SCF 1.0E-4 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp index 6c2e077f5e..5257b7310d 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw.inp @@ -22,8 +22,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -32,7 +32,7 @@ SCF_GUESS atomic MAX_SCF 30 EPS_SCF 1.0E-6 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp index df4d5ab9c8..a19ba34a90 100644 --- a/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp +++ b/tests/QS/regtest-gapw-4/H2O_Onopaw_gop.inp @@ -22,8 +22,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -32,7 +32,7 @@ SCF_GUESS atomic MAX_SCF 10 EPS_SCF 1.0E-4 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp index c1d15c1156..d72f1cb809 100644 --- a/tests/QS/regtest-gapw-4/H2O_allnopaw.inp +++ b/tests/QS/regtest-gapw-4/H2O_allnopaw.inp @@ -22,8 +22,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -37,7 +37,7 @@ SCF_GUESS atomic MAX_SCF 30 EPS_SCF 1.0E-4 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/H2O_gpw.inp b/tests/QS/regtest-gapw-4/H2O_gpw.inp index 06935f1375..ee1a4c2b5d 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw.inp @@ -22,8 +22,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -32,7 +32,7 @@ SCF_GUESS atomic MAX_SCF 30 EPS_SCF 1.0E-6 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp index 886421f943..0243f38ae5 100644 --- a/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp +++ b/tests/QS/regtest-gapw-4/H2O_gpw_full_gapw.inp @@ -22,8 +22,8 @@ &SCF &PRINT &RESTART - &EACH - MD 1 + &EACH + MD 1 QS_SCF 0 &END ADD_LAST NUMERIC @@ -32,7 +32,7 @@ SCF_GUESS atomic MAX_SCF 30 EPS_SCF 1.0E-6 - &OT + &OT MINIMIZER DIIS N_DIIS 7 PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp b/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp index 2d162eab88..47910cd1c2 100644 --- a/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp +++ b/tests/QS/regtest-gapw-4/O2_xas_beta_spin.inp @@ -4,7 +4,7 @@ LSD BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL POTENTIAL_FILE_NAME POTENTIAL - + CHARGE 0 MULTIPLICITY 3 &MGRID @@ -35,7 +35,7 @@ OCCUPATION_NUMBERS &END &END - &XAS + &XAS &SCF EPS_SCF 8.5E-2 MAX_SCF 30 @@ -45,15 +45,15 @@ STATE_TYPE 1s STATE_SEARCH 2 SPIN_CHANNEL 2 - ATOMS_LIST 1 + ATOMS_LIST 1 ADDED_MOS 10 &LOCALIZE &END &PRINT &PROGRAM_RUN_INFO - &END + &END &RESTART - &END + &END &XES_SPECTRUM &END &XAS_SPECTRUM @@ -71,8 +71,8 @@ &END CELL &COORD - O 0.00000000 0.00000000 -0.00423076 - O 0.00000000 -0.00000000 1.21423076 + O 0.00000000 0.00000000 -0.00423076 + O 0.00000000 -0.00000000 1.21423076 &END &KIND H @@ -103,7 +103,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT 7782-44-7 + PROJECT 7782-44-7 RUN_TYPE energy WALLTIME 10700 &END GLOBAL diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp index eada4ac745..ad9c66a96a 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_loc_list.inp @@ -21,7 +21,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp index 80d6084d0b..baa96fc730 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize.inp @@ -21,7 +21,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp index d1315144bc..6f7d851da8 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy.inp @@ -21,7 +21,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp index 9b095616b1..61b90b55aa 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp @@ -22,7 +22,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp index 0c0f9810e0..d96f7a5899 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp @@ -22,7 +22,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp index d62787b6db..5ec65e3198 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp @@ -20,7 +20,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp index 521b159bd4..dd9e838176 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth-pvh.inp @@ -19,7 +19,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2O-gapw-gth.inp b/tests/QS/regtest-gapw/H2O-gapw-gth.inp index c348672509..d1f4e0e3e8 100644 --- a/tests/QS/regtest-gapw/H2O-gapw-gth.inp +++ b/tests/QS/regtest-gapw/H2O-gapw-gth.inp @@ -19,7 +19,7 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_SCF 1.0E-4 diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp index e5cb5c7875..6d5600e128 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop-ot.inp @@ -8,11 +8,11 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW EPS_SVD 0.0 - + &END QS &SCF EPS_SCF 1.0E-5 diff --git a/tests/QS/regtest-gapw/H2S-gapw-gop.inp b/tests/QS/regtest-gapw/H2S-gapw-gop.inp index 3e5c0cfeae..29cde8225d 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-gop.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-gop.inp @@ -8,11 +8,11 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW EPS_SVD 0.0 - + &END QS &SCF EPS_SCF 1.0E-5 diff --git a/tests/QS/regtest-gapw/H2S-gapw-ot.inp b/tests/QS/regtest-gapw/H2S-gapw-ot.inp index 65e4c8ced3..07039bdf16 100644 --- a/tests/QS/regtest-gapw/H2S-gapw-ot.inp +++ b/tests/QS/regtest-gapw/H2S-gapw-ot.inp @@ -8,11 +8,11 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW EPS_SVD 0.0 - + &END QS &SCF EPS_SCF 1.0E-5 diff --git a/tests/QS/regtest-gapw/H2S-gapw.inp b/tests/QS/regtest-gapw/H2S-gapw.inp index b21342cad9..2d7e148b51 100644 --- a/tests/QS/regtest-gapw/H2S-gapw.inp +++ b/tests/QS/regtest-gapw/H2S-gapw.inp @@ -8,11 +8,11 @@ &END MGRID &QS EPS_DEFAULT 1.0E-8 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW EPS_SVD 0.0 - + &END QS &SCF EPS_SCF 1.0E-5 diff --git a/tests/QS/regtest-gapw/HF_gapw_TPSS.inp b/tests/QS/regtest-gapw/HF_gapw_TPSS.inp index 99bf72100d..eead0ab856 100644 --- a/tests/QS/regtest-gapw/HF_gapw_TPSS.inp +++ b/tests/QS/regtest-gapw/HF_gapw_TPSS.inp @@ -58,5 +58,5 @@ &GLOBAL PROJECT HF_gapw RUN_TYPE WFN_OPT - PRINT_LEVEL LOW + PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp index aa3b3ec630..e9ae3b54d4 100644 --- a/tests/QS/regtest-gapw/HF_gapw_all_LB.inp +++ b/tests/QS/regtest-gapw/HF_gapw_all_LB.inp @@ -20,13 +20,13 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_DIIS 0.4 EPS_SCF 3.0E-6 MAX_SCF 1 - + SCF_GUESS ATOMIC &END SCF &XC diff --git a/tests/QS/regtest-gapw/He2-all-md.inp b/tests/QS/regtest-gapw/He2-all-md.inp index c86cd449af..e032584c84 100644 --- a/tests/QS/regtest-gapw/He2-all-md.inp +++ b/tests/QS/regtest-gapw/He2-all-md.inp @@ -1,4 +1,4 @@ -#CPQA DEPENDS He2-all.inp +#CPQA DEPENDS He2-all.inp &FORCE_EVAL METHOD Quickstep diff --git a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp index c9d18e0363..9a014bcfd9 100644 --- a/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest-gapw/OF_gapw_all_lsd_LB.inp @@ -21,13 +21,13 @@ LMAXN1 6 METHOD GAPW QUADRATURE GC_LOG - + &END QS &SCF EPS_DIIS 0.4 EPS_SCF 3.0E-6 MAX_SCF 2 - + SCF_GUESS ATOMIC &END SCF &XC diff --git a/tests/QS/regtest-gapw/h2o_dist.inp b/tests/QS/regtest-gapw/h2o_dist.inp index 78b8a70b45..e524765317 100644 --- a/tests/QS/regtest-gapw/h2o_dist.inp +++ b/tests/QS/regtest-gapw/h2o_dist.inp @@ -15,7 +15,7 @@ &END MGRID &QS METHOD GAPW - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/tests/QS/regtest-gpw-1/Ar-10.inp b/tests/QS/regtest-gpw-1/Ar-10.inp index bcbb50c778..5af483b0a7 100644 --- a/tests/QS/regtest-gpw-1/Ar-10.inp +++ b/tests/QS/regtest-gpw-1/Ar-10.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-11.inp b/tests/QS/regtest-gpw-1/Ar-11.inp index a36c76516e..6daa845504 100644 --- a/tests/QS/regtest-gpw-1/Ar-11.inp +++ b/tests/QS/regtest-gpw-1/Ar-11.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-13.inp b/tests/QS/regtest-gpw-1/Ar-13.inp index 1eddcb7d0e..9e1347f34c 100644 --- a/tests/QS/regtest-gpw-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-1/Ar-13.inp @@ -17,7 +17,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-2.inp b/tests/QS/regtest-gpw-1/Ar-2.inp index 295c1bec05..3c790bbae5 100644 --- a/tests/QS/regtest-gpw-1/Ar-2.inp +++ b/tests/QS/regtest-gpw-1/Ar-2.inp @@ -19,7 +19,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-4.inp b/tests/QS/regtest-gpw-1/Ar-4.inp index ed2aec3840..f610155b0a 100644 --- a/tests/QS/regtest-gpw-1/Ar-4.inp +++ b/tests/QS/regtest-gpw-1/Ar-4.inp @@ -17,7 +17,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-5.inp b/tests/QS/regtest-gpw-1/Ar-5.inp index 5cb688d969..79f740d50f 100644 --- a/tests/QS/regtest-gpw-1/Ar-5.inp +++ b/tests/QS/regtest-gpw-1/Ar-5.inp @@ -17,7 +17,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-6.inp b/tests/QS/regtest-gpw-1/Ar-6.inp index 091bb653e0..038e9012f8 100644 --- a/tests/QS/regtest-gpw-1/Ar-6.inp +++ b/tests/QS/regtest-gpw-1/Ar-6.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-7.inp b/tests/QS/regtest-gpw-1/Ar-7.inp index 1fc9d80c6f..ef83858478 100644 --- a/tests/QS/regtest-gpw-1/Ar-7.inp +++ b/tests/QS/regtest-gpw-1/Ar-7.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-8.inp b/tests/QS/regtest-gpw-1/Ar-8.inp index e39ab14b2d..3f717fd4ce 100644 --- a/tests/QS/regtest-gpw-1/Ar-8.inp +++ b/tests/QS/regtest-gpw-1/Ar-8.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar-9.inp b/tests/QS/regtest-gpw-1/Ar-9.inp index 1d7f412c0e..98da8ea45d 100644 --- a/tests/QS/regtest-gpw-1/Ar-9.inp +++ b/tests/QS/regtest-gpw-1/Ar-9.inp @@ -14,7 +14,7 @@ EPS_SCF 1.0E-8 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ar.inp b/tests/QS/regtest-gpw-1/Ar.inp index 97081ba70c..12430950f8 100644 --- a/tests/QS/regtest-gpw-1/Ar.inp +++ b/tests/QS/regtest-gpw-1/Ar.inp @@ -17,7 +17,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/H2-inpp.inp b/tests/QS/regtest-gpw-1/H2-inpp.inp index 536d4b1929..001e8612db 100644 --- a/tests/QS/regtest-gpw-1/H2-inpp.inp +++ b/tests/QS/regtest-gpw-1/H2-inpp.inp @@ -6,7 +6,7 @@ @SET VAL 4.0 @SET inc empty @SET new blank - @SET X ! y + @SET X ! y &FORCE_EVAL METHOD Quickstep &DFT @@ -46,11 +46,11 @@ @if 0 @SET VAL 4.0 @ENDIF - @if + @if XXXXXXX @ENDIF &CELL - ABC ${VAL2} ${VAL} + ABC ${VAL2} ${VAL} &END CELL &COORD H 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-1/H2.inp b/tests/QS/regtest-gpw-1/H2.inp index 5659e94af0..0973e35143 100644 --- a/tests/QS/regtest-gpw-1/H2.inp +++ b/tests/QS/regtest-gpw-1/H2.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/H2O-noheader.inp b/tests/QS/regtest-gpw-1/H2O-noheader.inp index 3b7baea763..0c30c6840c 100644 --- a/tests/QS/regtest-gpw-1/H2O-noheader.inp +++ b/tests/QS/regtest-gpw-1/H2O-noheader.inp @@ -19,7 +19,7 @@ DERIVATIVES KINETIC_ENERGY KOHN_SHAM_MATRIX - # MATRIX_VXC + # MATRIX_VXC NDIGITS 12 ORTHO OVERLAP diff --git a/tests/QS/regtest-gpw-1/H2O-none.inp b/tests/QS/regtest-gpw-1/H2O-none.inp index a91535551f..3a0507210d 100644 --- a/tests/QS/regtest-gpw-1/H2O-none.inp +++ b/tests/QS/regtest-gpw-1/H2O-none.inp @@ -18,7 +18,7 @@ DERIVATIVES KINETIC_ENERGY KOHN_SHAM_MATRIX - # MATRIX_VXC + # MATRIX_VXC NDIGITS 12 ORTHO OVERLAP diff --git a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp index 6693509cf4..717e45fd32 100644 --- a/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest-gpw-1/H2O-tddfpt-saop.inp @@ -11,7 +11,7 @@ &END QS &SCF EPS_SCF 1.0E-5 - + SCF_GUESS atomic &END SCF &TDDFPT diff --git a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp index 3f1f6ab90a..3bfbe5b609 100644 --- a/tests/QS/regtest-gpw-1/H2O_tddfpt.inp +++ b/tests/QS/regtest-gpw-1/H2O_tddfpt.inp @@ -11,7 +11,7 @@ &END QS &SCF EPS_SCF 1.0E-5 - + SCF_GUESS atomic &END SCF &TDDFPT diff --git a/tests/QS/regtest-gpw-1/K2.inp b/tests/QS/regtest-gpw-1/K2.inp index 2dc0a69158..520585dbe5 100644 --- a/tests/QS/regtest-gpw-1/K2.inp +++ b/tests/QS/regtest-gpw-1/K2.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/NO2_lsd.inp b/tests/QS/regtest-gpw-1/NO2_lsd.inp index 33e4f81399..1f3dbdaa13 100644 --- a/tests/QS/regtest-gpw-1/NO2_lsd.inp +++ b/tests/QS/regtest-gpw-1/NO2_lsd.inp @@ -13,7 +13,7 @@ EPS_DIIS 0.4 EPS_SCF 3.0E-6 MAX_SCF 150 - + SCF_GUESS ATOMIC &END SCF &XC diff --git a/tests/QS/regtest-gpw-1/Ne_debug.inp b/tests/QS/regtest-gpw-1/Ne_debug.inp index 2a8291234d..535f7c0003 100644 --- a/tests/QS/regtest-gpw-1/Ne_debug.inp +++ b/tests/QS/regtest-gpw-1/Ne_debug.inp @@ -44,7 +44,7 @@ POTENTIAL GTH-PADE-q8 &END KIND &END SUBSYS - &PRINT + &PRINT &GRID_INFORMATION ON &END &END diff --git a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp index 902bbe9b26..6db3290567 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_berry.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_berry.inp @@ -36,7 +36,7 @@ MAX_MOMENT 1 PERIODIC T REFERENCE COAC - REF_POINT [angstrom] 2. 0. 0. + REF_POINT [angstrom] 2. 0. 0. &END MOMENTS &END PRINT &END DFT diff --git a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp index e1e180232d..08cf0b8d2e 100644 --- a/tests/QS/regtest-gpw-1/h2o_dip_iso.inp +++ b/tests/QS/regtest-gpw-1/h2o_dip_iso.inp @@ -36,7 +36,7 @@ MAX_MOMENT 4 PERIODIC F REFERENCE USER_DEFINED - REF_POINT [angstrom] 2. 0. 0. + REF_POINT [angstrom] 2. 0. 0. &END MOMENTS &END PRINT &END DFT diff --git a/tests/QS/regtest-gpw-2-1/Ar-12.inp b/tests/QS/regtest-gpw-2-1/Ar-12.inp index 8cf375cb7b..35c66875d7 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-12.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-12.inp @@ -16,7 +16,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-2-1/Ar-13.inp b/tests/QS/regtest-gpw-2-1/Ar-13.inp index 8c206f2170..1b895db867 100644 --- a/tests/QS/regtest-gpw-2-1/Ar-13.inp +++ b/tests/QS/regtest-gpw-2-1/Ar-13.inp @@ -16,7 +16,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 20 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp index dabbae37c4..17515ef0c3 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_AB_mtd.inp @@ -60,7 +60,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 8 8 8 + ABC 8 8 8 PERIODIC NONE &END CELL &KIND Au @@ -83,7 +83,7 @@ &END SUBSET_TYPE LIST ATOMS 1 3 5 6 8 9 - &END + &END &END ! &COLVAR ! &COORDINATION @@ -92,7 +92,7 @@ ! R0 3 ! NN 8 ! ND 12 -! &END +! &END ! &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp index 2ef5b8e9d8..dde5d13674 100644 --- a/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au12_rmsd_A_mtd.inp @@ -60,7 +60,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 8 8 8 + ABC 8 8 8 PERIODIC NONE &END CELL &KIND Au @@ -80,7 +80,7 @@ &END SUBSET_TYPE LIST ATOMS 1 3 5 6 8 9 - &END + &END &END ! &COLVAR ! &COORDINATION @@ -89,7 +89,7 @@ ! R0 3 ! NN 8 ! ND 12 -! &END +! &END ! &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp index c1b4ac9d74..4d1f5c0a57 100644 --- a/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp +++ b/tests/QS/regtest-gpw-2-3/Au13ico_mtd.inp @@ -60,7 +60,7 @@ &END SECTION DFT &SUBSYS &CELL - ABC 8 8 8 + ABC 8 8 8 PERIODIC NONE &END CELL &KIND Au @@ -76,7 +76,7 @@ &COLVAR &GYRATION_RADIUS KINDS Au - &END + &END &END ! &COLVAR ! &COORDINATION @@ -85,7 +85,7 @@ ! R0 3 ! NN 8 ! ND 12 -! &END +! &END ! &END &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp index 89cfa3f840..4096d56408 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_langevin.inp @@ -21,7 +21,7 @@ &EACH QS_SCF 0 GEO_OPT 1 - MD 5 + MD 5 &END ADD_LAST NUMERIC &END @@ -30,7 +30,7 @@ EPS_SCF 1.0e-5 MAX_SCF 4 &END - &OT + &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS N_DIIS 7 @@ -59,10 +59,10 @@ POTENTIAL GTH-PADE-q6 &END KIND #### COLVARS ###################### - &COLVAR + &COLVAR &POPULATION - ATOMS_FROM 1 - KINDS_TO H + ATOMS_FROM 1 + KINDS_TO H R0 3.77 NN 30 ND 60 @@ -72,15 +72,15 @@ &END COLVAR &COLVAR &POPULATION - ATOMS_FROM 1 - KINDS_TO H + ATOMS_FROM 1 + KINDS_TO H R0 3.77 NN 30 ND 60 N0 2 SIGMA 0.15 &END - &END COLVAR + &END COLVAR &END SUBSYS &END FORCE_EVAL &GLOBAL @@ -105,7 +105,7 @@ TIMECON 100 &END &END - &PRINT + &PRINT &ENERGY &EACH MD 20 @@ -118,35 +118,35 @@ LAGRANGE .TRUE. LANGEVIN .TRUE. TEMPERATURE 2000.0 - TEMP_TOL 2000.0 + TEMP_TOL 2000.0 DO_HILLS NT_HILLS 2 WW 1.0e-3 &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) +######### LAMBDA is in the order of dehydragenation( a.u (H)) LAMBDA 0.1 MASS 3 SCALE 1 COLVAR 1 - # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) + # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) GAMMA [au_t^-1] 0.0001 &END METAVAR &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) +######### LAMBDA is in the order of dehydragenation( a.u (H)) LAMBDA 0.1 MASS 3 SCALE 1 COLVAR 2 - # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) + # THIS IS a.u. (a.u. --> fs 2.41888432649994E-02) GAMMA [au_t^-1] 0.0001 &END METAVAR - + &PRINT &COLVAR &EACH MD 5 &END - &END + &END &END PRINT &END METADYN &END FREE_ENERGY diff --git a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp index 455ee37d29..a5b1ab0db0 100644 --- a/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp +++ b/tests/QS/regtest-gpw-2-3/H2O_meta_pop.inp @@ -21,7 +21,7 @@ &EACH QS_SCF 0 GEO_OPT 1 - MD 5 + MD 5 &END ADD_LAST NUMERIC &END @@ -30,7 +30,7 @@ EPS_SCF 1.0e-5 MAX_SCF 4 &END - &OT + &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS N_DIIS 7 @@ -59,10 +59,10 @@ POTENTIAL GTH-PADE-q6 &END KIND #### COLVARS ###################### - &COLVAR + &COLVAR &POPULATION - ATOMS_FROM 1 - KINDS_TO H + ATOMS_FROM 1 + KINDS_TO H R0 3.77 NN 30 ND 60 @@ -72,15 +72,15 @@ &END COLVAR &COLVAR &POPULATION - ATOMS_FROM 1 - KINDS_TO H + ATOMS_FROM 1 + KINDS_TO H R0 3.77 NN 30 ND 60 N0 2 SIGMA 0.15 &END - &END COLVAR + &END COLVAR &END SUBSYS &END FORCE_EVAL &GLOBAL @@ -103,7 +103,7 @@ TIMECON 100 &END &END - &PRINT + &PRINT &ENERGY &EACH MD 20 @@ -116,31 +116,31 @@ LAGRANGE .TRUE. # THIS IS MY KEYWORD # TEMPERATURE 2000.0 - TEMP_TOL 2000.0 + TEMP_TOL 2000.0 DO_HILLS NT_HILLS 2 WW 1.0e-3 &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) +######### LAMBDA is in the order of dehydragenation( a.u (H)) LAMBDA 0.1 MASS 3 SCALE 1 COLVAR 1 &END METAVAR &METAVAR -######### LAMBDA is in the order of dehydragenation( a.u (H)) +######### LAMBDA is in the order of dehydragenation( a.u (H)) LAMBDA 0.1 MASS 3 SCALE 1 COLVAR 2 &END METAVAR - + &PRINT &COLVAR &EACH MD 5 &END - &END + &END &END PRINT &END METADYN &END FREE_ENERGY diff --git a/tests/QS/regtest-gpw-2-3/hcn_md.inp b/tests/QS/regtest-gpw-2-3/hcn_md.inp index 1fab6c192c..4300c51f45 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_md.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_md.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp index f5d2971dcf..682818aece 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp @@ -2,9 +2,9 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 @@ -49,7 +49,7 @@ &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL @@ -117,7 +117,7 @@ &END MD &FREE_ENERGY &METADYN - DO_HILLS + DO_HILLS LAGRANGE NT_HILLS 10 WW 1.0e-3 diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp index 6afd6e46df..b65ad6b2ca 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_chaincoord_kind.inp @@ -2,9 +2,9 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 @@ -49,7 +49,7 @@ &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL @@ -117,7 +117,7 @@ &END MD &FREE_ENERGY &METADYN - DO_HILLS + DO_HILLS LAGRANGE NT_HILLS 10 WW 1.0e-3 diff --git a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp index 7ad8c6ab4b..8ba2ae0f22 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_meta_coord.inp @@ -2,9 +2,9 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS RESTART_FILE_NAME hcn_md-RESTART.wfn &MGRID CUTOFF 50 @@ -113,7 +113,7 @@ &END MD &FREE_ENERGY &METADYN - DO_HILLS + DO_HILLS LAGRANGE NT_HILLS 3 WW 1.0e-3 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts.inp b/tests/QS/regtest-gpw-2-3/hcn_ts.inp index 5a4dd85bf3..be47bc180b 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -97,7 +97,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 - INTERPOLATE_GRADIENT + INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp index c71768ca27..723d6c49b4 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_e.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -83,7 +83,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT +# INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp index c71768ca27..723d6c49b4 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_x.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -83,7 +83,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT +# INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp index c71768ca27..723d6c49b4 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_y.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -83,7 +83,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT +# INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp index c71768ca27..723d6c49b4 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_fix_z.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -83,7 +83,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 -# INTERPOLATE_GRADIENT +# INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp index 628808ce62..867ce7ede1 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_kdimer.inp @@ -1,8 +1,8 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -98,7 +98,7 @@ DR 0.001 ANGLE_TOLERANCE [deg] 0.1 INTERPOLATE_GRADIENT T - K-DIMER T + K-DIMER T BETA 5. &ROT_OPT OPTIMIZER CG diff --git a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp index 845c24b343..9bc31dea2f 100644 --- a/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp +++ b/tests/QS/regtest-gpw-2-3/hcn_ts_r.inp @@ -2,9 +2,9 @@ &FORCE_EVAL METHOD Quickstep - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME GTH_POTENTIALS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 50 &END MGRID @@ -99,7 +99,7 @@ &DIMER DR 0.0001 ANGLE_TOLERANCE [deg] 0.1 - INTERPOLATE_GRADIENT + INTERPOLATE_GRADIENT &ROT_OPT OPTIMIZER CG MAX_ITER 1 diff --git a/tests/QS/regtest-gpw-3/CH3OH.inp b/tests/QS/regtest-gpw-3/CH3OH.inp index 3ee25e6313..250ebc19a4 100644 --- a/tests/QS/regtest-gpw-3/CH3OH.inp +++ b/tests/QS/regtest-gpw-3/CH3OH.inp @@ -16,7 +16,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC EPS_SCF 1.0E-6 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT @@ -77,7 +77,7 @@ H 0.8395 -1.0657 0.0000 ! restraint the value of the carbon to its DDAPC value &RESTRAINT ATOM_LIST 1 - ATOM_COEF 1.0 + ATOM_COEF 1.0 TARGET 0.569796 STRENGTH 0.0001 &END diff --git a/tests/QS/regtest-gpw-3/H+solv1.inp b/tests/QS/regtest-gpw-3/H+solv1.inp index a14a27e673..39ee2eed3b 100644 --- a/tests/QS/regtest-gpw-3/H+solv1.inp +++ b/tests/QS/regtest-gpw-3/H+solv1.inp @@ -9,7 +9,7 @@ &END MGRID &SCRF EPS_OUT 100.0 - LMAX 3 + LMAX 3 &SPHERE RADIUS [angstrom] 3.0 &CENTER diff --git a/tests/QS/regtest-gpw-3/H2O-solv.inp b/tests/QS/regtest-gpw-3/H2O-solv.inp index bf0641d167..10d7fe8057 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv.inp @@ -5,7 +5,7 @@ POTENTIAL_FILE_NAME POTENTIAL &SCRF EPS_OUT 80.0 - LMAX 3 + LMAX 3 &SPHERE RADIUS [angstrom] 6.0 &CENTER diff --git a/tests/QS/regtest-gpw-3/H2O-solv2.inp b/tests/QS/regtest-gpw-3/H2O-solv2.inp index 2d235bf040..b4a288781d 100644 --- a/tests/QS/regtest-gpw-3/H2O-solv2.inp +++ b/tests/QS/regtest-gpw-3/H2O-solv2.inp @@ -5,7 +5,7 @@ POTENTIAL_FILE_NAME POTENTIAL &SCRF EPS_OUT 80.0 - LMAX 3 + LMAX 3 &SPHERE RADIUS [angstrom] 6.0 &CENTER diff --git a/tests/QS/regtest-gpw-3/He2H-.inp b/tests/QS/regtest-gpw-3/He2H-.inp index 2dd1408f46..a9f99204f8 100644 --- a/tests/QS/regtest-gpw-3/He2H-.inp +++ b/tests/QS/regtest-gpw-3/He2H-.inp @@ -35,7 +35,7 @@ &COORD H 0.0000 0.0000 0.0000 H 0.0000 0.0000 4.0000 - He 2.0000 2.0000 2.0000 + He 2.0000 2.0000 2.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp index a41aaa54fb..e7cc7d72e2 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl-md.inp @@ -35,7 +35,7 @@ &COORD H 3.0000 3.0000 3.2000 He 3.0000 3.0000 6.8000 - H 5.0000 5.0000 7.0000 + H 5.0000 5.0000 7.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/He2H-bloechl.inp b/tests/QS/regtest-gpw-3/He2H-bloechl.inp index f342b8e924..6d3aeb93a5 100644 --- a/tests/QS/regtest-gpw-3/He2H-bloechl.inp +++ b/tests/QS/regtest-gpw-3/He2H-bloechl.inp @@ -34,7 +34,7 @@ &COORD H 3.0000 3.0000 3.0000 He 3.0000 3.0000 7.0000 - H 7.0000 7.0000 7.0000 + H 7.0000 7.0000 7.0000 &END COORD &KIND H BASIS_SET DZV-GTH-PADE diff --git a/tests/QS/regtest-gpw-3/O2-ROKS.inp b/tests/QS/regtest-gpw-3/O2-ROKS.inp index 4d7c7dfdfb..2d70592769 100644 --- a/tests/QS/regtest-gpw-3/O2-ROKS.inp +++ b/tests/QS/regtest-gpw-3/O2-ROKS.inp @@ -31,7 +31,7 @@ EXTRAPOLATION USE_PREV_P &END QS &SCF - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp index 362d9abd89..93050ba7ae 100644 --- a/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp +++ b/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp @@ -22,13 +22,13 @@ &CONFIGURATION GLB_CONF 1 1 SUB_CONF 0 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 0 &END &CONFIGURATION GLB_CONF 1 1 SUB_CONF 1 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 2 &END &END BSSE diff --git a/tests/QS/regtest-gpw-3/dynamics-2.inp b/tests/QS/regtest-gpw-3/dynamics-2.inp index 829ed97bdf..3de5fee634 100644 --- a/tests/QS/regtest-gpw-3/dynamics-2.inp +++ b/tests/QS/regtest-gpw-3/dynamics-2.inp @@ -6,9 +6,9 @@ &END GLOBAL &MOTION &MD - ENSEMBLE nve - STEPS 2 - TIMESTEP 1.0 ! fs + ENSEMBLE nve + STEPS 2 + TIMESTEP 1.0 ! fs &END MD &END MOTION &FORCE_EVAL @@ -51,8 +51,8 @@ POTENTIAL GTH-BLYP-q1 &END KIND &KIND He - BASIS_SET DZVP-GTH-BLYP - GHOST t + BASIS_SET DZVP-GTH-BLYP + GHOST t MASS 7 &END KIND &PRINT diff --git a/tests/QS/regtest-gpw-3/dynamics.inp b/tests/QS/regtest-gpw-3/dynamics.inp index b5b17c20d8..d3cb5be123 100644 --- a/tests/QS/regtest-gpw-3/dynamics.inp +++ b/tests/QS/regtest-gpw-3/dynamics.inp @@ -6,9 +6,9 @@ &END GLOBAL &MOTION &MD - ENSEMBLE nve - STEPS 2 - TIMESTEP 1.0 ! fs + ENSEMBLE nve + STEPS 2 + TIMESTEP 1.0 ! fs &END MD &END MOTION &FORCE_EVAL @@ -52,8 +52,8 @@ POTENTIAL GTH-BLYP-q1 &END KIND &KIND He - BASIS_SET DZVP-GTH-BLYP - GHOST t + BASIS_SET DZVP-GTH-BLYP + GHOST t MASS 7 &END KIND &PRINT diff --git a/tests/QS/regtest-gpw-3/ghost_overlap.inp b/tests/QS/regtest-gpw-3/ghost_overlap.inp index 93d08fd223..173bbcecbf 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap.inp @@ -27,7 +27,7 @@ # does not work well with topology generation # &TOPOLOGY - CONN_FILE_FORMAT OFF + CONN_FILE_FORMAT OFF &END &COORD O 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp index c0ffdc3f1e..aad78cd246 100644 --- a/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp +++ b/tests/QS/regtest-gpw-3/ghost_overlap_vdw.inp @@ -34,7 +34,7 @@ # furthermore, they should not have vdw interactions with other atoms # &TOPOLOGY - CONN_FILE_FORMAT OFF + CONN_FILE_FORMAT OFF &END &COORD O 0.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp index e6b87005ad..005433cc08 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-1.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-4 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp index 6e21bef664..19fe24cc30 100644 --- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp +++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp @@ -28,8 +28,8 @@ &PRINT &MO_CUBES NHOMO 1 - NLUMO 1 - &END + NLUMO 1 + &END &END PRINT &END DFT &SUBSYS diff --git a/tests/QS/regtest-gpw-4/H-extpot.inp b/tests/QS/regtest-gpw-4/H-extpot.inp index ff22e43602..93fc76971f 100644 --- a/tests/QS/regtest-gpw-4/H-extpot.inp +++ b/tests/QS/regtest-gpw-4/H-extpot.inp @@ -18,15 +18,15 @@ &END XC_FUNCTIONAL &END XC &POISSON - POISSON_SOLVER MT + POISSON_SOLVER MT PERIODIC NONE &END &EXTERNAL_POTENTIAL FUNCTION A - PARAMETERS A - VALUES [eV] 10.0 + PARAMETERS A + VALUES [eV] 10.0 &END - &PRINT + &PRINT &DERIVATIVES &END &END diff --git a/tests/QS/regtest-gpw-4/H2O+SC.inp b/tests/QS/regtest-gpw-4/H2O+SC.inp index 2cfa2bfd6d..ee63bc6c08 100644 --- a/tests/QS/regtest-gpw-4/H2O+SC.inp +++ b/tests/QS/regtest-gpw-4/H2O+SC.inp @@ -20,7 +20,7 @@ &END XC_FUNCTIONAL &END XC &DENSITY_FITTING - &END + &END &END DFT &SUBSYS &CELL diff --git a/tests/QS/regtest-gpw-4/H2O-8.inp b/tests/QS/regtest-gpw-4/H2O-8.inp index 621b2052b9..13b914f686 100644 --- a/tests/QS/regtest-gpw-4/H2O-8.inp +++ b/tests/QS/regtest-gpw-4/H2O-8.inp @@ -24,7 +24,7 @@ &END &END MGRID &QS - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/tests/QS/regtest-gpw-4/H2O-9.inp b/tests/QS/regtest-gpw-4/H2O-9.inp index f41afde7e9..d287de0148 100644 --- a/tests/QS/regtest-gpw-4/H2O-9.inp +++ b/tests/QS/regtest-gpw-4/H2O-9.inp @@ -10,7 +10,7 @@ &END &END MGRID &QS - WF_INTERPOLATION PS + WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF diff --git a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp index 8111f63aaf..2fd341ba23 100644 --- a/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp +++ b/tests/QS/regtest-gpw-4/H2O-meta_hydro.inp @@ -1,8 +1,8 @@ &GLOBAL PROJECT H2O-meta_hydro PRINT_LEVEL LOW - PROGRAM CP2K - RUN_TYPE md + PROGRAM CP2K + RUN_TYPE md &END GLOBAL &MOTION &MD @@ -32,32 +32,32 @@ MASS 40. COLVAR 1 SCALE .050 - &END METAVAR + &END METAVAR &METAVAR MASS 40. COLVAR 2 SCALE .2 - &END METAVAR + &END METAVAR &END METADYN &END FREE_ENERGY &END MOTION -&FORCE_EVAL +&FORCE_EVAL METHOD QUICKSTEP &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 0.000000 H 0.120000 0.060000 -0.990000 H -0.960000 -0.250000 0.160000 - O 0.140000 2.389000 0.920000 + O 0.140000 2.389000 0.920000 H 0.480000 2.609000 1.790000 H -0.040000 3.269000 0.540000 O -2.450000 -0.590000 0.410000 H -2.874000 -0.061000 0.935000 H -2.760000 -1.480000 0.620000 - O -0.140000 0.254000 -2.427000 + O -0.140000 0.254000 -2.427000 H -1.043000 0.354000 -2.615000 H 0.252000 0.281000 -3.381000 H 0.100000 0.930000 0.350000 @@ -76,8 +76,8 @@ &END PRINT &COLVAR &HYDRONIUM_SHELL - OXYGENS 1 4 7 10 - HYDROGENS 2 3 5 6 8 9 11 12 13 + OXYGENS 1 4 7 10 + HYDROGENS 2 3 5 6 8 9 11 12 13 ROO 5.5 ROH 2.2 NH 2.2 @@ -90,12 +90,12 @@ &END COLVAR &COLVAR &HYDRONIUM_DISTANCE - OXYGENS 1 4 7 10 - HYDROGENS 2 3 5 6 8 9 11 12 13 + OXYGENS 1 4 7 10 + HYDROGENS 2 3 5 6 8 9 11 12 13 NH 2.4 PM 20 QM 40 - LAMBDA 20. + LAMBDA 20. &END HYDRONIUM_DISTANCE &END COLVAR &END SUBSYS diff --git a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp index 399e4244a1..9d94dc1a37 100644 --- a/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp +++ b/tests/QS/regtest-gpw-4/He3_multi_ddapc.inp @@ -13,7 +13,7 @@ ATOMS 3 TARGET -1.0 STRENGTH 0.02 - FUNCTIONAL_FORM CONSTRAINT + FUNCTIONAL_FORM CONSTRAINT &END &DDAPC_RESTRAINT ATOMS 2 @@ -22,22 +22,22 @@ TYPE_OF_DENSITY FULL &END &DDAPC_RESTRAINT - ATOMS 1 + ATOMS 1 TARGET -1.0 STRENGTH 6.0 TYPE_OF_DENSITY SPIN &END &END QS &SCF - MAX_SCF 7 + MAX_SCF 7 EPS_SCF 5.0E-7 SCF_GUESS ATOMIC &OT PRECONDITIONER FULL_ALL - ENERGY_GAP 0.01 + ENERGY_GAP 0.01 &END &OUTER_SCF - MAX_SCF 1 + MAX_SCF 1 EPS_SCF 3.0E-3 OPTIMIZER BISECT TYPE DDAPC_CONSTRAINT @@ -48,7 +48,7 @@ &END XC_FUNCTIONAL &END XC &DENSITY_FITTING - &END + &END &PRINT &E_DENSITY_CUBE &END diff --git a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp index d6ec7455b9..5c8c5ac5e5 100644 --- a/tests/QS/regtest-gpw-4/NO2-EFG-1.inp +++ b/tests/QS/regtest-gpw-4/NO2-EFG-1.inp @@ -30,7 +30,7 @@ &END DFT &SUBSYS &CELL - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 &END CELL &COORD N 3.000000 0.000000 0.000000 diff --git a/tests/QS/regtest-gpw-4/spin_restraint.inp b/tests/QS/regtest-gpw-4/spin_restraint.inp index e860527a4c..0b0874a3d0 100644 --- a/tests/QS/regtest-gpw-4/spin_restraint.inp +++ b/tests/QS/regtest-gpw-4/spin_restraint.inp @@ -11,7 +11,7 @@ &QS EPS_DEFAULT 1.0E-12 &DDAPC_RESTRAINT - ATOMS 1 + ATOMS 1 TARGET -1.0 STRENGTH 5.0 TYPE_OF_DENSITY SPIN @@ -29,7 +29,7 @@ &END XC_FUNCTIONAL &END XC &DENSITY_FITTING - &END + &END &PRINT &MULLIKEN &END diff --git a/tests/QS/regtest-gpw-5/2h2o_md_qs_forceeval.inc b/tests/QS/regtest-gpw-5/2h2o_md_qs_forceeval.inc index 39d66a77e4..7dc89f0a8a 100644 --- a/tests/QS/regtest-gpw-5/2h2o_md_qs_forceeval.inc +++ b/tests/QS/regtest-gpw-5/2h2o_md_qs_forceeval.inc @@ -80,8 +80,8 @@ &END TOTAL_DIPOLE &WANNIER_CENTERS &EACH - MD 2 - &END EACH + MD 2 + &END EACH IONS+CENTERS T FILENAME =${BASE_NAME}-${ID}_wan.xyz &END WANNIER_CENTERS diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp index d8e3a33ef9..2f2bcab6e2 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -46,7 +46,7 @@ ALPHA 0.1 BETA 1.5 NBUFFER 5 - GMIX_P + GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp index f3f0a02e93..6c448787be 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_atomic.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -46,7 +46,7 @@ ALPHA 0.4 BETA 1.5 NBUFFER 8 - GMIX_P + GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp index aec1928d0e..f77452cbdc 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_nopmix.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -46,7 +46,7 @@ ALPHA 0.4 BETA 1.5 NBUFFER 8 -## GMIX_P +## GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp index 168c4f810b..c70976acc9 100644 --- a/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp +++ b/tests/QS/regtest-gpw-5/si7c_broy_gapw_a04_restart.inp @@ -39,7 +39,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -47,7 +47,7 @@ ALPHA 0.4 BETA 1.5 NBUFFER 8 - GMIX_P + GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp b/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp index 13826047eb..bb15ad38a7 100644 --- a/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp +++ b/tests/QS/regtest-gpw-5/si7c_kerker_test4.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -47,7 +47,7 @@ BETA 1.0 NPULAY 5 PULAY_ALPHA 0.4 - GMIX_P + GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp b/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp index c2ea11aac4..917dd945dc 100644 --- a/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp +++ b/tests/QS/regtest-gpw-5/si7c_kerker_test4_nopmix.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING diff --git a/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp b/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp index 7295d1e5d8..327c468e0b 100644 --- a/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp +++ b/tests/QS/regtest-gpw-5/si7c_pulay_gapw.inp @@ -38,7 +38,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -48,7 +48,7 @@ NPULAY 5 PULAY_ALPHA 0.1 PULAY_BETA 0.5 - GMIX_P + GMIX_P &END ADDED_MOS 20 20 &END SCF diff --git a/tests/QS/regtest-gpw-5/si8_broy.inp b/tests/QS/regtest-gpw-5/si8_broy.inp index 2e0aefef2b..ab943e289b 100644 --- a/tests/QS/regtest-gpw-5/si8_broy.inp +++ b/tests/QS/regtest-gpw-5/si8_broy.inp @@ -36,7 +36,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -75,7 +75,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_kerker.inp b/tests/QS/regtest-gpw-5/si8_kerker.inp index 70423b9f21..22abcfe443 100644 --- a/tests/QS/regtest-gpw-5/si8_kerker.inp +++ b/tests/QS/regtest-gpw-5/si8_kerker.inp @@ -36,7 +36,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -74,7 +74,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pmix.inp b/tests/QS/regtest-gpw-5/si8_pmix.inp index d180c384dd..b5485fd9de 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix.inp @@ -36,7 +36,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp index 16945ebd1d..e4640aa516 100644 --- a/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pmix_nosmear_mocubes.inp @@ -36,7 +36,7 @@ ENERGY_GAP 0.001 &END OT # &SMEAR -# METHOD FERMI_DIRAC +# METHOD FERMI_DIRAC # ELECTRONIC_TEMPERATURE 5000. # &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay.inp b/tests/QS/regtest-gpw-5/si8_pulay.inp index b1951e8390..fa81cf2e41 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay.inp @@ -37,7 +37,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -80,7 +80,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp index b5d9efa011..ae6b4862c9 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inv_dbcsr.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp index ec6b56db43..819ce44db6 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_inverse.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_md.inp b/tests/QS/regtest-gpw-5/si8_pulay_md.inp index 38d4f8bf45..97c69eb21a 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_md.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_md.inp @@ -36,7 +36,7 @@ MAX_SCF 1 &END &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -66,7 +66,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp index d15337ebf1..29a2858f48 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_mocubes.inp @@ -37,7 +37,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -81,7 +81,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_off.inp b/tests/QS/regtest-gpw-5/si8_pulay_off.inp index 6630767153..14a3284087 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_off.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_off.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp index dee3e334b4..7cf0d6ff14 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_reduce.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp index 7935f0c9ff..84227b1de1 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_restore.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_restore.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp index 2d2111ff90..5abea2a4b5 100644 --- a/tests/QS/regtest-gpw-5/si8_pulay_skip.inp +++ b/tests/QS/regtest-gpw-5/si8_pulay_skip.inp @@ -40,7 +40,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -49,8 +49,8 @@ BETA 1.0 NPULAY 5 PULAY_ALPHA 0.0 - NSIMPLEMIX 3 - NSKIP 3 + NSIMPLEMIX 3 + NSKIP 3 &END ADDED_MOS 20 20 &END SCF @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp index 67cd54fc76..2e6f8538b4 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_stm.inp @@ -28,7 +28,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -66,7 +66,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp index bf35264023..aeca88409c 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc.inp @@ -29,7 +29,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -71,7 +71,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp index 48970dffa0..250b0f5fad 100644 --- a/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_lsd_broy_wc_ene.inp @@ -28,7 +28,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -65,7 +65,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp index 9cc7d6f144..eec5e4ed3e 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -46,27 +46,27 @@ METHOD DIRECT EPS_LOCALIZATION 1.0E-4 MAX_ITER 1000 - ENERGY_RANGE -10. -3. + ENERGY_RANGE -10. -3. &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END &END DFT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL &KIND Si BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp index 52f54c9dd7..c3438c7662 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_all.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -49,23 +49,23 @@ &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END &END DFT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL &KIND Si BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp index 854006de29..ed60cd4c83 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene1.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -47,11 +47,11 @@ EPS_LOCALIZATION 1.0E-4 MAX_ITER 1000 OUT_ITER_EACH 10 - ENERGY_RANGE -8.6 3.02 + ENERGY_RANGE -8.6 3.02 &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &MO @@ -66,16 +66,16 @@ &END DFT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL &KIND Si BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp index 0ea8dc2554..f6cbfadaa3 100644 --- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp +++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -46,27 +46,27 @@ METHOD JACOBI EPS_LOCALIZATION 1.0E-4 MAX_ITER 100 - ENERGY_RANGE -12.6 -2.02 + ENERGY_RANGE -12.6 -2.02 &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END &END DFT &SUBSYS &CELL - A 5.42858871335 1.0 0.0 - B 0.0 5.42858871335 0.0 - C 0.00 0.00 5.42858871335 + A 5.42858871335 1.0 0.0 + B 0.0 5.42858871335 0.0 + C 0.00 0.00 5.42858871335 &END CELL &KIND Si BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/c8_kerker.inp b/tests/QS/regtest-gpw-6-3/c8_kerker.inp index 1eb8eea2b2..b244d71d13 100644 --- a/tests/QS/regtest-gpw-6-3/c8_kerker.inp +++ b/tests/QS/regtest-gpw-6-3/c8_kerker.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix.inp b/tests/QS/regtest-gpw-6-3/c8_pmix.inp index 5ffb6ee11b..12b54e75f2 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp index ad51257721..48423ddbd2 100644 --- a/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp +++ b/tests/QS/regtest-gpw-6-3/c8_pmix_gapw.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp index 607970a05e..87146166e8 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_fm0.2.inp @@ -29,7 +29,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.2 &END @@ -68,7 +68,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp index e562d45918..4a77d55c2b 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list.inp @@ -29,7 +29,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -49,7 +49,7 @@ METHOD L1SD MAX_ITER 30 EPS_LOCALIZATION 1.0E-10 - LIST 3 4 5 6 7 8 9 + LIST 3 4 5 6 7 8 9 &PRINT &WANNIER_CENTERS &END @@ -72,7 +72,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp index adcb74bb42..ff6ed958f1 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_list_rst.inp @@ -31,7 +31,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -51,7 +51,7 @@ METHOD L1SD MAX_ITER 30 EPS_LOCALIZATION 1.0E-10 - LIST 3 4 5 6 7 8 9 + LIST 3 4 5 6 7 8 9 RESTART &PRINT &WANNIER_CENTERS @@ -75,7 +75,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp index 319f237b55..bbb54a6a5f 100644 --- a/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp +++ b/tests/QS/regtest-gpw-6-3/si8_lsd_broy_wc_rst.inp @@ -31,7 +31,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -57,7 +57,7 @@ &END &LOC_RESTART &END - &END + &END &END &PRINT &END @@ -74,7 +74,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp index 04235c4ded..ca21e5b240 100644 --- a/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp +++ b/tests/QS/regtest-gpw-6-4/Ne_GAPW_nlcc_md.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT Ne-test PRINT_LEVEL LOW RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp index a097de0358..106ddc88dd 100644 --- a/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp +++ b/tests/QS/regtest-gpw-6-4/Ne_nlcc_md.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT Ne-test PRINT_LEVEL LOW RUN_TYPE MD diff --git a/tests/QS/regtest-gpw-6-4/c8_broy.inp b/tests/QS/regtest-gpw-6-4/c8_broy.inp index 2ebdd50660..0f356ce7ba 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -74,7 +74,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp index 0d474a6ffc..a0a645ecef 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_elpa.inp @@ -36,7 +36,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -75,7 +75,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp index fc1cc53057..657a28e59d 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -74,7 +74,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp index 37d413b888..8f2063ed8f 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gapw_gop.inp @@ -41,7 +41,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -80,7 +80,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp index df585cedae..c001f2bc6f 100644 --- a/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp +++ b/tests/QS/regtest-gpw-6-4/c8_broy_gop.inp @@ -41,7 +41,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -80,7 +80,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp index 189480aca9..6dbc865420 100644 --- a/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp +++ b/tests/QS/regtest-gpw-6-4/c8_kerker_gapw.inp @@ -35,7 +35,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 1000. &END &MIXING @@ -73,7 +73,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-7/2h2o_md_qs_forceeval.inc b/tests/QS/regtest-gpw-7/2h2o_md_qs_forceeval.inc index 39d66a77e4..7dc89f0a8a 100644 --- a/tests/QS/regtest-gpw-7/2h2o_md_qs_forceeval.inc +++ b/tests/QS/regtest-gpw-7/2h2o_md_qs_forceeval.inc @@ -80,8 +80,8 @@ &END TOTAL_DIPOLE &WANNIER_CENTERS &EACH - MD 2 - &END EACH + MD 2 + &END EACH IONS+CENTERS T FILENAME =${BASE_NAME}-${ID}_wan.xyz &END WANNIER_CENTERS diff --git a/tests/QS/regtest-gpw-7/md-01.inp b/tests/QS/regtest-gpw-7/md-01.inp index 9931a9c2bc..b6c465f075 100644 --- a/tests/QS/regtest-gpw-7/md-01.inp +++ b/tests/QS/regtest-gpw-7/md-01.inp @@ -1,9 +1,9 @@ -@SET BASE_NAME md +@SET BASE_NAME md @SET ID 01 &GLOBAL PROJECT md-01 - RUN_TYPE MD - PRINT_LEVEL LOW + RUN_TYPE MD + PRINT_LEVEL LOW &END GLOBAL @SET DFT BLYP @SET EPS_SCF 5.0E-7 diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry.inp b/tests/QS/regtest-gpw-7/si8_broy_kry.inp index 682413d627..45246d58a9 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp index caa6e6236a..383bab8c80 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_kry_r.inp @@ -47,7 +47,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -89,7 +89,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp index e7521a94a3..5c60d78b4e 100644 --- a/tests/QS/regtest-gpw-7/si8_broy_lsd.inp +++ b/tests/QS/regtest-gpw-7/si8_broy_lsd.inp @@ -37,7 +37,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. FIXED_MAGNETIC_MOMENT 0.0 &END @@ -77,7 +77,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp index 89f674252d..31a0dea4ed 100644 --- a/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp +++ b/tests/QS/regtest-gpw-7/si8_pmix_otdiag.inp @@ -35,7 +35,7 @@ ALGORITHM OT &END &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -72,7 +72,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/bug_ai_moments.inp b/tests/QS/regtest-gpw-8/bug_ai_moments.inp index a67b6631bf..c13147c406 100644 --- a/tests/QS/regtest-gpw-8/bug_ai_moments.inp +++ b/tests/QS/regtest-gpw-8/bug_ai_moments.inp @@ -18,11 +18,11 @@ EPS_SCF 1.0E-0 MAX_SCF 45 &END OUTER_SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-0 MAX_SCF 45 &OT - PRECONDITIONER FULL_SINGLE_INVERSE + PRECONDITIONER FULL_SINGLE_INVERSE &END &END SCF &XC diff --git a/tests/QS/regtest-gpw-8/local_energy.inp b/tests/QS/regtest-gpw-8/local_energy.inp index d322f07707..9c1fe5a30e 100644 --- a/tests/QS/regtest-gpw-8/local_energy.inp +++ b/tests/QS/regtest-gpw-8/local_energy.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 8 &OT ON diff --git a/tests/QS/regtest-gpw-8/mao_1.inp b/tests/QS/regtest-gpw-8/mao_1.inp index df43b480ac..0594fe11c8 100644 --- a/tests/QS/regtest-gpw-8/mao_1.inp +++ b/tests/QS/regtest-gpw-8/mao_1.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT ON PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gpw-8/mao_2.inp b/tests/QS/regtest-gpw-8/mao_2.inp index 45f59221f7..0cb891de66 100644 --- a/tests/QS/regtest-gpw-8/mao_2.inp +++ b/tests/QS/regtest-gpw-8/mao_2.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT ON PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gpw-8/mao_3.inp b/tests/QS/regtest-gpw-8/mao_3.inp index 547a96c617..2bb0809def 100644 --- a/tests/QS/regtest-gpw-8/mao_3.inp +++ b/tests/QS/regtest-gpw-8/mao_3.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT ON PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gpw-8/mao_4.inp b/tests/QS/regtest-gpw-8/mao_4.inp index 5f072e3d8a..6b1d79149d 100644 --- a/tests/QS/regtest-gpw-8/mao_4.inp +++ b/tests/QS/regtest-gpw-8/mao_4.inp @@ -10,7 +10,7 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT ON PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gpw-8/mao_5.inp b/tests/QS/regtest-gpw-8/mao_5.inp index 3cebd3bbf5..ebbf27f774 100644 --- a/tests/QS/regtest-gpw-8/mao_5.inp +++ b/tests/QS/regtest-gpw-8/mao_5.inp @@ -8,7 +8,7 @@ EPS_DEFAULT 1.0E-10 &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC EPS_SCF 1.0E-5 &OT ON PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-gpw-8/si8_broy_ch.inp b/tests/QS/regtest-gpw-8/si8_broy_ch.inp index 2be5ba15ec..81bfc6231f 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_ch.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_ch.inp @@ -37,7 +37,7 @@ ENERGY_GAP 0.001 &END OT &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -76,7 +76,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp index 2911e354bf..a49b01857e 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_md.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -52,7 +52,7 @@ BETA 1.0 NBROYDEN 15 &END - ADDED_MOS 20 + ADDED_MOS 20 &END SCF &XC &XC_FUNCTIONAL PBE @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp index 613b2f080a..5d9b889955 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp index 80f4f62c81..f2255df138 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_lsd.inp @@ -42,7 +42,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -84,7 +84,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp index fa583878b1..f8d11d8f13 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t300_r.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp index 8ba37df411..f8505ed5d9 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_dav_t5000_r.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 5000. &END &MIXING @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp index 2892d8dc42..166a0446aa 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_davsparse_md.inp @@ -43,7 +43,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -52,7 +52,7 @@ BETA 1.0 NBROYDEN 15 &END - ADDED_MOS 20 + ADDED_MOS 20 &END SCF &XC &XC_FUNCTIONAL PBE @@ -85,7 +85,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp index 0b5420c7ea..5d153d73a1 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_std_md.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_std_md.inp @@ -32,7 +32,7 @@ &END DIAGONALIZATION &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -74,7 +74,7 @@ &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_stm.inp b/tests/QS/regtest-gpw-8/si8_broy_stm.inp index d25739ae36..ccfcb78e23 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_stm.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_stm.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -65,7 +65,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc.inp b/tests/QS/regtest-gpw-8/si8_broy_wc.inp index 9e3ba154b3..b85c80b320 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -48,7 +48,7 @@ &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END @@ -62,7 +62,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp index d7910e7c51..db3bbc5f44 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -49,7 +49,7 @@ &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END @@ -63,7 +63,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp index 99915439f7..f38451a4ce 100644 --- a/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp +++ b/tests/QS/regtest-gpw-8/si8_broy_wc_crazy_ene.inp @@ -27,7 +27,7 @@ MAX_SCF 5 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 300. &END &MIXING @@ -49,7 +49,7 @@ &PRINT &WANNIER_CENTERS &END - &END + &END &END &PRINT &END @@ -63,7 +63,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-gpw-9/h2o_GRRM.inp b/tests/QS/regtest-gpw-9/h2o_GRRM.inp index 63a8105735..b0bacb0af5 100644 --- a/tests/QS/regtest-gpw-9/h2o_GRRM.inp +++ b/tests/QS/regtest-gpw-9/h2o_GRRM.inp @@ -55,5 +55,5 @@ INTENSITIES .TRUE. DX 0.001 &END - + diff --git a/tests/QS/regtest-gpw-9/h2o_SCINE.inp b/tests/QS/regtest-gpw-9/h2o_SCINE.inp index 0120b12293..15e8869a53 100644 --- a/tests/QS/regtest-gpw-9/h2o_SCINE.inp +++ b/tests/QS/regtest-gpw-9/h2o_SCINE.inp @@ -55,5 +55,5 @@ INTENSITIES .TRUE. DX 0.001 &END - + diff --git a/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp b/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp index 1822de058e..302edae716 100644 --- a/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp +++ b/tests/QS/regtest-gpw-9/h2o_frozen_GRRM.inp @@ -55,7 +55,7 @@ INTENSITIES .TRUE. DX 0.001 &END - + &MOTION &CONSTRAINT &FIXED_ATOMS diff --git a/tests/QS/regtest-gpw-9/nlcc-mix.inp b/tests/QS/regtest-gpw-9/nlcc-mix.inp index 7222207aca..86e5632e58 100644 --- a/tests/QS/regtest-gpw-9/nlcc-mix.inp +++ b/tests/QS/regtest-gpw-9/nlcc-mix.inp @@ -8,7 +8,7 @@ THRESHOLD 0.05 &END ! TRACE -! TRACE_MASTER .FALSE. +! TRACE_MASTER .FALSE. ! TRACE_MAX 1000 &END GLOBAL &MOTION @@ -16,7 +16,7 @@ HOST daint02 PORT 31019 ! SLEEP_TIME 0.1 - &END DRIVER + &END DRIVER &END MOTION &FORCE_EVAL METHOD Quickstep @@ -46,11 +46,11 @@ &END &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &GGA_XC_PBE1W &END GGA_XC_PBE1W - &END XC_FUNCTIONAL - &VDW_POTENTIAL + &END XC_FUNCTIONAL + &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 @@ -163,13 +163,13 @@ ! H 3.50471e+00 1.01739e+01 4.96311e+00 ! O 7.81827e+00 1.24753e+01 -1.75675e+00 ! H 8.45545e+00 1.30236e+01 -1.24453e+00 -! H 7.33330e+00 1.30810e+01 -2.33409e+00 +! H 7.33330e+00 1.30810e+01 -2.33409e+00 &END COORD &KIND H &BASIS 3 - 1 0 0 3 1 - 8.3744350009 -0.0283380461 + 1 0 0 3 1 + 8.3744350009 -0.0283380461 1.8058681460 -0.1365288433 0.4852528328 -0.3242514841 1 0 0 1 1 @@ -188,7 +188,7 @@ &BASIS 3 2 0 1 3 1 1 - 8.3043855492 0.1510165999 -0.0995679273 + 8.3043855492 0.1510165999 -0.0995679273 2.4579484191 -0.0400692139 -0.3257542222 0.7597373434 -0.6395855949 -0.5111354819 2 0 1 1 1 1 diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp index ead24efa30..4e3f4d41b0 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE0.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE0 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -68,12 +68,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 1 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp index d2f88ef62b..109a7d64db 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE0_ADMM.inp @@ -69,12 +69,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 1 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp index b8dfc1d913..b08772bc7b 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE_pade.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_pade PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,11 +61,11 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION PADE NPARAM_PADE 16 - CROSSING_SEARCH NEWTON + CROSSING_SEARCH NEWTON FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 1 RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp b/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp index fccf574219..2ddef3e1f8 100644 --- a/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp +++ b/tests/QS/regtest-gw/G0W0_H2O_PBE_periodic.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_periodic PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,7 +61,7 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 UPDATE_XC_ENERGY @@ -73,7 +73,7 @@ EXTRAPOLATE DO_AUX_BAS_GW &END PERIODIC - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE.inp b/tests/QS/regtest-gw/evGW_H2O_PBE.inp index 735687040c..7922d1f9a3 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_ev_sc PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,12 +61,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp index 174ee3390f..164419c160 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,12 +61,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 RI_SIGMA_X UPDATE_XC_ENERGY - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp index b9cb5368e2..78dc1309b6 100644 --- a/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp +++ b/tests/QS/regtest-gw/evGW_H2O_PBE_RI_HFX_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,12 +61,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 RI_SIGMA_X UPDATE_XC_ENERGY - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw/evGW_OH_PBE.inp b/tests/QS/regtest-gw/evGW_OH_PBE.inp index 4fd6fb8bc9..98d0948ee5 100644 --- a/tests/QS/regtest-gw/evGW_OH_PBE.inp +++ b/tests/QS/regtest-gw/evGW_OH_PBE.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_OH_PBE_ev_sc PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -63,12 +63,12 @@ CORR_MOS_VIRT 10 NUMB_POLES 2 ANALYTIC_CONTINUATION TWO_POLE - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 @@ -91,7 +91,7 @@ POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz + COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz &CENTER_COORDINATES &END diff --git a/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp b/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp index bd996f01f6..4bd0321776 100644 --- a/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp +++ b/tests/QS/regtest-gw/evGW_OH_PBE_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_OH_PBE_ev_sc_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -63,12 +63,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 EV_GW_ITER 3 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 @@ -95,7 +95,7 @@ POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY - COORD_FILE_NAME OH_radical_gas.xyz + COORD_FILE_NAME OH_radical_gas.xyz COORD_FILE_FORMAT xyz &CENTER_COORDINATES &END diff --git a/tests/QS/regtest-gw/scGW0_H2O_PBE.inp b/tests/QS/regtest-gw/scGW0_H2O_PBE.inp index 717ef7e8ad..72dd48b4b8 100644 --- a/tests/QS/regtest-gw/scGW0_H2O_PBE.inp +++ b/tests/QS/regtest-gw/scGW0_H2O_PBE.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT G0W0_H2O_PBE_ev_sc PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -61,12 +61,12 @@ CORR_MOS_VIRT 10 ANALYTIC_CONTINUATION TWO_POLE NUMB_POLES 2 - CROSSING_SEARCH Z_SHOT + CROSSING_SEARCH Z_SHOT FERMI_LEVEL_OFFSET 2.0E-2 SC_GW0_ITER 3 UPDATE_XC_ENERGY RI_SIGMA_X FALSE - &END GW + &END GW &END RI_RPA MEMORY 200. NUMBER_PROC 1 diff --git a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp index cf058293c1..c00666b7a1 100644 --- a/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp +++ b/tests/QS/regtest-gw2x/CH3F-PBEh-admm-pseudo.inp @@ -57,7 +57,7 @@ &GW2X BATCH_SIZE 1 &END GW2X - + &KERNEL &XC_FUNCTIONAL PBE &PBE diff --git a/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp b/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp index 081e17fb3a..12a7867b5e 100644 --- a/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp +++ b/tests/QS/regtest-gw2x/H2O-B3LYP-GW2Xs.inp @@ -44,7 +44,7 @@ &GW2X PSEUDO_CANONICAL F &END GW2X - + &KERNEL &XC_FUNCTIONAL &HYB_GGA_XC_B3LYP5 diff --git a/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp b/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp index 5be2a31e8c..2980587e59 100644 --- a/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp +++ b/tests/QS/regtest-gw2x/H2O-B3LYP-pseudo_cano.inp @@ -44,7 +44,7 @@ &GW2X PSEUDO_CANONICAL T &END GW2X - + &KERNEL &XC_FUNCTIONAL &HYB_GGA_XC_B3LYP5 diff --git a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp index 88a32fd528..bde8f1273f 100644 --- a/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp +++ b/tests/QS/regtest-gw2x/HCN-PBE0-SCS_GW2X.inp @@ -46,7 +46,7 @@ C_OS 1.2 C_SS 0.33333 &END GW2X - + &KERNEL &XC_FUNCTIONAL PBE &PBE diff --git a/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp b/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp index 2d9ec0d8c5..934f4abe82 100644 --- a/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp +++ b/tests/QS/regtest-gw2x/Ne-pbc-shortrange.inp @@ -15,7 +15,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN !Range separated, need 100% of long-range and 75% of short range LDA exchange @@ -39,13 +39,13 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 @@ -53,7 +53,7 @@ &END GW2X &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X_ERF diff --git a/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp b/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp index 9838447451..0d946d6576 100644 --- a/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp +++ b/tests/QS/regtest-gw2x/Ne-pbc-truncated.inp @@ -15,7 +15,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X @@ -34,13 +34,13 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 @@ -48,7 +48,7 @@ &END GW2X &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X diff --git a/tests/QS/regtest-gw2x/O2-HF-uks.inp b/tests/QS/regtest-gw2x/O2-HF-uks.inp index 1b07639820..ca4cfb83e1 100644 --- a/tests/QS/regtest-gw2x/O2-HF-uks.inp +++ b/tests/QS/regtest-gw2x/O2-HF-uks.inp @@ -9,18 +9,18 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL AUTO_BASIS RI_XAS MEDIUM - + UKS MULTIPLICITY 3 &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &QS METHOD GAPW - &END QS + &END QS &XC &XC_FUNCTIONAL NONE @@ -63,7 +63,7 @@ O 0.00000000 0.00000000 -0.00423076 O 0.00000000 -0.00000000 1.21423076 &END COORD - &TOPOLOGY + &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY diff --git a/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp b/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp index 7a6ba82629..783db34970 100644 --- a/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp +++ b/tests/QS/regtest-gw2x/SiH4-BHandHLYP-xps_only.inp @@ -42,7 +42,7 @@ &GW2X XPS_ONLY &END GW2X - + &KERNEL ! No need for xc kernel as we only care about XPS &XC_FUNCTIONAL NONE diff --git a/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp b/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp index b012f299c6..58cfe41e57 100644 --- a/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp +++ b/tests/QS/regtest-gw2x/SiH4-HF-xps_only.inp @@ -40,7 +40,7 @@ &GW2X XPS_ONLY &END GW2X - + &KERNEL &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-hf-3c/ch2o.inp b/tests/QS/regtest-hf-3c/ch2o.inp index a52eeeddee..1ecdb1d2d2 100644 --- a/tests/QS/regtest-hf-3c/ch2o.inp +++ b/tests/QS/regtest-hf-3c/ch2o.inp @@ -32,7 +32,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 diff --git a/tests/QS/regtest-hf-3c/exam.inp b/tests/QS/regtest-hf-3c/exam.inp index c59e17a545..5b52100d38 100644 --- a/tests/QS/regtest-hf-3c/exam.inp +++ b/tests/QS/regtest-hf-3c/exam.inp @@ -32,7 +32,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 diff --git a/tests/QS/regtest-hf-3c/h2o.inp b/tests/QS/regtest-hf-3c/h2o.inp index 1059f8418e..2649f6a931 100644 --- a/tests/QS/regtest-hf-3c/h2o.inp +++ b/tests/QS/regtest-hf-3c/h2o.inp @@ -35,7 +35,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 diff --git a/tests/QS/regtest-hf-3c/n3.inp b/tests/QS/regtest-hf-3c/n3.inp index 97c6fce8f8..e46201799f 100644 --- a/tests/QS/regtest-hf-3c/n3.inp +++ b/tests/QS/regtest-hf-3c/n3.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT n3 + PROJECT n3 RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -33,7 +33,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 @@ -75,7 +75,7 @@ &END CELL &COORD UNIT bohr - O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 0.000000 O 4.000000 0.000000 0.000000 O 8.000000 0.000000 0.000000 &END COORD diff --git a/tests/QS/regtest-hf-3c/o2.inp b/tests/QS/regtest-hf-3c/o2.inp index 5b6cb448a5..93bf922c47 100644 --- a/tests/QS/regtest-hf-3c/o2.inp +++ b/tests/QS/regtest-hf-3c/o2.inp @@ -1,5 +1,5 @@ &GLOBAL - PROJECT o2 + PROJECT o2 RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL @@ -33,7 +33,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 @@ -75,7 +75,7 @@ &END CELL &COORD UNIT bohr - O 0.000000 0.000000 0.000000 + O 0.000000 0.000000 0.000000 O 4.000000 0.000000 0.000000 &END COORD &KIND H diff --git a/tests/QS/regtest-hf-3c/taxol.inp b/tests/QS/regtest-hf-3c/taxol.inp index 5f32d65a7d..1bbe91ed5a 100644 --- a/tests/QS/regtest-hf-3c/taxol.inp +++ b/tests/QS/regtest-hf-3c/taxol.inp @@ -33,7 +33,7 @@ DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) - D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 + D3BJ_SCALING 1.0000 0.4171 0.8777 2.9149 PARAMETER_FILE_NAME dftd3.dat SHORT_RANGE_CORRECTION TRUE SHORT_RANGE_CORRECTION_PARAMETERS 0.03 0.70 1.50 0.75 @@ -75,119 +75,119 @@ &END CELL &COORD UNIT bohr - C -2.75422175362833 4.88205595547640 -3.35668019764011 - C -4.89636437694867 3.48111474498741 -4.66577349906772 - C -3.14587898089591 7.00916526986790 -1.47767402736533 - C -0.39112727923381 3.98833834149900 -3.64501356107012 - C -4.65506670157627 0.68960657647565 -3.78685362412784 - C -2.31332074784111 5.93805020424707 1.12814603019323 - C 0.09089322841768 1.46235809123155 -4.91230651085006 - C 1.96693005487524 5.26082579230782 -2.70107385817416 - C -7.61685041311990 4.41676098862359 -4.27367586421650 - O -5.62383954061628 8.03714545877456 -1.33049858660306 - C -4.52045648245173 3.65946126011641 -7.55996679527227 - H -1.84177110780185 8.57576662860584 -1.89303703430124 - C -5.13243580268152 0.40403946264478 -0.86393188517975 - C -3.71347095525440 3.79294546628795 2.51849054375829 - O -6.61168374546654 -0.65386883548323 -5.01235773979409 - C -2.10762359900994 -0.42898639683603 -4.65782103220549 - O -0.35238413511144 6.74945463069459 1.94980804066986 - O 2.22524359337752 0.24754838843429 -3.69760951132643 - C -5.97657298910859 10.44092860818972 -2.08867755277763 - H -5.84453199337999 2.39429290249141 -8.50026768917311 - H -2.61949375929026 3.18064406703739 -8.16681889075526 - H -4.90473711850306 5.58947877125332 -8.16765575917408 - H -8.88162145572969 3.15570277168137 -5.30027698963047 - H -7.83825477939877 6.30836465515381 -5.04920693291460 - H -8.21625444059990 4.43661593457266 -2.31510552529948 - H 3.48574782410364 4.97906414496096 -4.06580553999356 - H 2.55751755667330 4.45198098416919 -0.89670761081202 - H 1.69543966453997 7.28141481571322 -2.43557502863277 - H 0.62286616389413 1.72785562695556 -6.90321258147153 - C -3.03248696059022 1.28827683819439 1.03261433538677 - C -2.66036475699012 3.90306380603502 5.31049897601019 - C -6.55109930013046 4.33728093195026 2.78265895208614 - O -5.68447896699966 -2.24003494226763 -0.49225534896911 - H -6.77127058463450 -2.30742873301951 -4.24721563014199 - C 4.38919515350772 -0.01727680729772 -4.92750625715577 - H -2.42067549348539 -1.33700865832034 -6.48496725784320 - H -1.53950069221244 -1.90354293785717 -3.33566589444156 - H -6.89722109959338 1.40039398258999 -0.45980320279725 - C -8.65977934424017 11.25189491756870 -1.60795349896372 - O -4.36186712637548 11.73356468493966 -3.00602571174966 - C -2.13846158901065 -0.93507487124965 2.71225450939085 - C -0.17601450117489 2.48050180266109 5.63641123557416 - O -4.46642024637622 3.09117055703745 7.08004603516665 - H -1.32761907425908 1.71171379305483 -0.06004279427161 - C -7.88079656414129 -2.86785289931735 0.62024273043224 - H -6.79663808729591 5.91464781461330 4.08330652620012 - H -7.51403163140735 2.69902445675473 3.57087654500199 - H -7.44886189316021 4.84692014828003 1.01541211055408 - H -2.32994502928741 5.91837360344958 5.70368188588543 - C 6.23640343719723 -1.71691542074622 -3.48505893590230 - O 4.90608977364205 0.96358302217710 -6.91255859364461 - H -8.95018172414545 13.14957685773710 -2.33874539972598 - H -9.01383089081425 11.21828386500458 0.41939820347943 - H -9.95426564852871 9.93490300004304 -2.51423269320752 - C -0.50442470804037 -0.30326765337150 5.04548880188861 - C -3.95357943210590 -2.16405001923217 4.61989078502303 - O -0.96833297587134 -2.66006294543500 0.96045744368580 - H -4.06828240944650 1.37755551634343 7.62563495419667 - H 1.26792608465731 3.28800786551726 4.41183663823650 - H 0.44887388611826 2.66812100457173 7.59556351117105 - O -9.37033865414920 -1.34693826681822 1.43115546398267 - C -8.23241043866238 -5.64735838430951 0.77816295700356 - C 8.46218736839208 -0.05304708887146 -2.51253314803634 - O 5.02077123832797 -3.02350801140142 -1.53581458156187 - H 6.99182242704328 -3.10269620933609 -4.83385300940165 - O -2.33116640649002 -1.49977678243844 6.67761982092692 - C 0.01884127140618 -4.88468883322427 1.64225736838665 - H -4.16500289381031 -4.21140182964611 4.43716572795657 - H -5.80481804486070 -1.25624563717105 4.78335998170243 - H 1.30702395724853 -1.30312799473358 5.09896111525751 - C -10.31931343489841 -6.56118929268801 2.10750154472034 - C -6.53872425052417 -7.33640405183194 -0.33144081060646 - C 10.75166785917711 -1.53835912450025 -1.65885800844686 - N 7.46999111101415 1.63117940305486 -0.54579410827088 - H 9.03497087444481 1.17943011266750 -4.08134444025290 - H 3.72272508337098 -1.95075651250539 -0.78857749276112 - O 0.26038541584440 -5.62138263220708 3.77448961105768 - C 0.79020534468577 -6.42909118298574 -0.62945542330994 - C -10.69898451734659 -9.14038461994881 2.33461325654239 - C -6.92948455519594 -9.91464865360206 -0.09902701044444 - H -11.61898838013555 -5.22445034257893 2.95781253200858 - H -4.92664885367749 -6.62377821613846 -1.37394969966546 - C 13.06741392749892 -0.28224600190127 -1.57185466919596 - C 10.64491807061757 -4.07394950684923 -0.96743510107778 - C 6.30353106105665 0.59634471844069 1.57090033564930 - H 6.24477407196677 2.88198412021953 -1.34346073680208 - H -0.45167574558374 -8.06746588469714 -0.73469509421189 - H 2.71612645607674 -7.09512152613059 -0.35626910730471 - H 0.66378643268868 -5.34375908969597 -2.36648836149020 - C -9.00331942114607 -10.81657464414146 1.23519826465783 - H -12.31610332239828 -9.85003552359730 3.37248177184792 - H -5.61190905597755 -11.22746482819311 -0.95799714348069 - C 15.23250461685864 -1.53138908472102 -0.78543460344008 - C 12.81584681145065 -5.32131711143592 -0.18580328467309 - O 4.13643431181960 1.19055530546031 2.07477806937000 - C 7.85671181743914 -1.03597887652096 3.23907719586055 - H 13.16708189075178 1.69320102500146 -2.11033513523406 - H 8.86964807254477 -5.08894394415900 -0.99666723342523 - H -9.29830568244296 -12.83574606425507 1.41784191742182 - C 15.11010391360424 -4.05696073250481 -0.08711166034559 - C 10.32350874633572 -0.34179122139165 3.85153710083126 - C 6.79252560972846 -3.18951151680852 4.32074038536061 - H 17.01806987741279 -0.52911033379028 -0.71754578030844 - H 12.70545902828425 -7.29286656425878 0.36073524265411 - C 11.72953198165022 -1.82482837492992 5.48955863706336 - C 8.21575004808072 -4.68013477485924 5.93615318804377 - H 16.79925354836453 -5.03600851477630 0.53276304207989 - H 11.11963623702429 1.36747523392382 3.05057597822599 - H 4.86666579164096 -3.70660320433175 3.85606162241743 - C 10.68418523664758 -4.00288306661292 6.51656221602793 - H 13.64856556643712 -1.28400567524983 5.96139006086769 - H 7.39457824978855 -6.36991639262988 6.75199678774226 - H 11.79525679743083 -5.16879168381238 7.78319070073019 + C -2.75422175362833 4.88205595547640 -3.35668019764011 + C -4.89636437694867 3.48111474498741 -4.66577349906772 + C -3.14587898089591 7.00916526986790 -1.47767402736533 + C -0.39112727923381 3.98833834149900 -3.64501356107012 + C -4.65506670157627 0.68960657647565 -3.78685362412784 + C -2.31332074784111 5.93805020424707 1.12814603019323 + C 0.09089322841768 1.46235809123155 -4.91230651085006 + C 1.96693005487524 5.26082579230782 -2.70107385817416 + C -7.61685041311990 4.41676098862359 -4.27367586421650 + O -5.62383954061628 8.03714545877456 -1.33049858660306 + C -4.52045648245173 3.65946126011641 -7.55996679527227 + H -1.84177110780185 8.57576662860584 -1.89303703430124 + C -5.13243580268152 0.40403946264478 -0.86393188517975 + C -3.71347095525440 3.79294546628795 2.51849054375829 + O -6.61168374546654 -0.65386883548323 -5.01235773979409 + C -2.10762359900994 -0.42898639683603 -4.65782103220549 + O -0.35238413511144 6.74945463069459 1.94980804066986 + O 2.22524359337752 0.24754838843429 -3.69760951132643 + C -5.97657298910859 10.44092860818972 -2.08867755277763 + H -5.84453199337999 2.39429290249141 -8.50026768917311 + H -2.61949375929026 3.18064406703739 -8.16681889075526 + H -4.90473711850306 5.58947877125332 -8.16765575917408 + H -8.88162145572969 3.15570277168137 -5.30027698963047 + H -7.83825477939877 6.30836465515381 -5.04920693291460 + H -8.21625444059990 4.43661593457266 -2.31510552529948 + H 3.48574782410364 4.97906414496096 -4.06580553999356 + H 2.55751755667330 4.45198098416919 -0.89670761081202 + H 1.69543966453997 7.28141481571322 -2.43557502863277 + H 0.62286616389413 1.72785562695556 -6.90321258147153 + C -3.03248696059022 1.28827683819439 1.03261433538677 + C -2.66036475699012 3.90306380603502 5.31049897601019 + C -6.55109930013046 4.33728093195026 2.78265895208614 + O -5.68447896699966 -2.24003494226763 -0.49225534896911 + H -6.77127058463450 -2.30742873301951 -4.24721563014199 + C 4.38919515350772 -0.01727680729772 -4.92750625715577 + H -2.42067549348539 -1.33700865832034 -6.48496725784320 + H -1.53950069221244 -1.90354293785717 -3.33566589444156 + H -6.89722109959338 1.40039398258999 -0.45980320279725 + C -8.65977934424017 11.25189491756870 -1.60795349896372 + O -4.36186712637548 11.73356468493966 -3.00602571174966 + C -2.13846158901065 -0.93507487124965 2.71225450939085 + C -0.17601450117489 2.48050180266109 5.63641123557416 + O -4.46642024637622 3.09117055703745 7.08004603516665 + H -1.32761907425908 1.71171379305483 -0.06004279427161 + C -7.88079656414129 -2.86785289931735 0.62024273043224 + H -6.79663808729591 5.91464781461330 4.08330652620012 + H -7.51403163140735 2.69902445675473 3.57087654500199 + H -7.44886189316021 4.84692014828003 1.01541211055408 + H -2.32994502928741 5.91837360344958 5.70368188588543 + C 6.23640343719723 -1.71691542074622 -3.48505893590230 + O 4.90608977364205 0.96358302217710 -6.91255859364461 + H -8.95018172414545 13.14957685773710 -2.33874539972598 + H -9.01383089081425 11.21828386500458 0.41939820347943 + H -9.95426564852871 9.93490300004304 -2.51423269320752 + C -0.50442470804037 -0.30326765337150 5.04548880188861 + C -3.95357943210590 -2.16405001923217 4.61989078502303 + O -0.96833297587134 -2.66006294543500 0.96045744368580 + H -4.06828240944650 1.37755551634343 7.62563495419667 + H 1.26792608465731 3.28800786551726 4.41183663823650 + H 0.44887388611826 2.66812100457173 7.59556351117105 + O -9.37033865414920 -1.34693826681822 1.43115546398267 + C -8.23241043866238 -5.64735838430951 0.77816295700356 + C 8.46218736839208 -0.05304708887146 -2.51253314803634 + O 5.02077123832797 -3.02350801140142 -1.53581458156187 + H 6.99182242704328 -3.10269620933609 -4.83385300940165 + O -2.33116640649002 -1.49977678243844 6.67761982092692 + C 0.01884127140618 -4.88468883322427 1.64225736838665 + H -4.16500289381031 -4.21140182964611 4.43716572795657 + H -5.80481804486070 -1.25624563717105 4.78335998170243 + H 1.30702395724853 -1.30312799473358 5.09896111525751 + C -10.31931343489841 -6.56118929268801 2.10750154472034 + C -6.53872425052417 -7.33640405183194 -0.33144081060646 + C 10.75166785917711 -1.53835912450025 -1.65885800844686 + N 7.46999111101415 1.63117940305486 -0.54579410827088 + H 9.03497087444481 1.17943011266750 -4.08134444025290 + H 3.72272508337098 -1.95075651250539 -0.78857749276112 + O 0.26038541584440 -5.62138263220708 3.77448961105768 + C 0.79020534468577 -6.42909118298574 -0.62945542330994 + C -10.69898451734659 -9.14038461994881 2.33461325654239 + C -6.92948455519594 -9.91464865360206 -0.09902701044444 + H -11.61898838013555 -5.22445034257893 2.95781253200858 + H -4.92664885367749 -6.62377821613846 -1.37394969966546 + C 13.06741392749892 -0.28224600190127 -1.57185466919596 + C 10.64491807061757 -4.07394950684923 -0.96743510107778 + C 6.30353106105665 0.59634471844069 1.57090033564930 + H 6.24477407196677 2.88198412021953 -1.34346073680208 + H -0.45167574558374 -8.06746588469714 -0.73469509421189 + H 2.71612645607674 -7.09512152613059 -0.35626910730471 + H 0.66378643268868 -5.34375908969597 -2.36648836149020 + C -9.00331942114607 -10.81657464414146 1.23519826465783 + H -12.31610332239828 -9.85003552359730 3.37248177184792 + H -5.61190905597755 -11.22746482819311 -0.95799714348069 + C 15.23250461685864 -1.53138908472102 -0.78543460344008 + C 12.81584681145065 -5.32131711143592 -0.18580328467309 + O 4.13643431181960 1.19055530546031 2.07477806937000 + C 7.85671181743914 -1.03597887652096 3.23907719586055 + H 13.16708189075178 1.69320102500146 -2.11033513523406 + H 8.86964807254477 -5.08894394415900 -0.99666723342523 + H -9.29830568244296 -12.83574606425507 1.41784191742182 + C 15.11010391360424 -4.05696073250481 -0.08711166034559 + C 10.32350874633572 -0.34179122139165 3.85153710083126 + C 6.79252560972846 -3.18951151680852 4.32074038536061 + H 17.01806987741279 -0.52911033379028 -0.71754578030844 + H 12.70545902828425 -7.29286656425878 0.36073524265411 + C 11.72953198165022 -1.82482837492992 5.48955863706336 + C 8.21575004808072 -4.68013477485924 5.93615318804377 + H 16.79925354836453 -5.03600851477630 0.53276304207989 + H 11.11963623702429 1.36747523392382 3.05057597822599 + H 4.86666579164096 -3.70660320433175 3.85606162241743 + C 10.68418523664758 -4.00288306661292 6.51656221602793 + H 13.64856556643712 -1.28400567524983 5.96139006086769 + H 7.39457824978855 -6.36991639262988 6.75199678774226 + H 11.79525679743083 -5.16879168381238 7.78319070073019 &END COORD &KIND DEFAULT BASIS_SET minix diff --git a/tests/QS/regtest-hfx-block/H2-block-01.inp b/tests/QS/regtest-hfx-block/H2-block-01.inp index 029d830dd4..3d332a5113 100644 --- a/tests/QS/regtest-hfx-block/H2-block-01.inp +++ b/tests/QS/regtest-hfx-block/H2-block-01.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -61,7 +61,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -72,7 +72,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -83,7 +83,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -94,7 +94,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -116,9 +116,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -127,7 +127,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -138,7 +138,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -149,7 +149,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -160,7 +160,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -171,7 +171,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -182,7 +182,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-block/H2-block-02.inp b/tests/QS/regtest-hfx-block/H2-block-02.inp index def0104601..e8e755d6a1 100644 --- a/tests/QS/regtest-hfx-block/H2-block-02.inp +++ b/tests/QS/regtest-hfx-block/H2-block-02.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -56,7 +56,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -67,7 +67,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -78,7 +78,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -89,7 +89,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -111,9 +111,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -122,7 +122,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -133,7 +133,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -144,7 +144,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -155,7 +155,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -166,7 +166,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -177,7 +177,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-block/H2-block-03.inp b/tests/QS/regtest-hfx-block/H2-block-03.inp index 309179ec8a..11d7bb8871 100644 --- a/tests/QS/regtest-hfx-block/H2-block-03.inp +++ b/tests/QS/regtest-hfx-block/H2-block-03.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -56,7 +56,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -67,7 +67,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -78,7 +78,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -89,7 +89,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -111,9 +111,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -122,7 +122,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -133,7 +133,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -144,7 +144,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -155,7 +155,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -166,7 +166,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -177,7 +177,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-block/H2-block-04.inp b/tests/QS/regtest-hfx-block/H2-block-04.inp index 215a83adad..6dd61d7b5a 100644 --- a/tests/QS/regtest-hfx-block/H2-block-04.inp +++ b/tests/QS/regtest-hfx-block/H2-block-04.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -56,7 +56,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -67,7 +67,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -78,7 +78,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -89,7 +89,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -111,9 +111,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -122,7 +122,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -133,7 +133,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -144,7 +144,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -155,7 +155,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -166,7 +166,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -177,7 +177,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-block/H2-block-05.inp b/tests/QS/regtest-hfx-block/H2-block-05.inp index c6e26c071a..0dc3858966 100644 --- a/tests/QS/regtest-hfx-block/H2-block-05.inp +++ b/tests/QS/regtest-hfx-block/H2-block-05.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -56,7 +56,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -67,7 +67,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -78,7 +78,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -89,7 +89,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -111,9 +111,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -122,7 +122,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -133,7 +133,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -144,7 +144,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -155,7 +155,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -166,7 +166,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -177,7 +177,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-block/H2-block-06.inp b/tests/QS/regtest-hfx-block/H2-block-06.inp index 16fc3b239d..563eb6bfe1 100644 --- a/tests/QS/regtest-hfx-block/H2-block-06.inp +++ b/tests/QS/regtest-hfx-block/H2-block-06.inp @@ -28,7 +28,7 @@ EPS_SCHWARZ 1.0E-15 &END &MEMORY - MAX_MEMORY 0 + MAX_MEMORY 0 &END &END &END XC @@ -61,7 +61,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 @@ -72,7 +72,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 2 + 1 0 0 3 2 1.0 1.0 1.0 0.4 1.0 0.0 0.1 1.0 0.0 @@ -83,7 +83,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 3 + 1 0 0 3 3 1.0 1.0 1.0 0.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 0.0 @@ -94,7 +94,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 1 + 1 0 1 3 1 1 1.0 1.0 1.0 0.4 1.0 1.0 0.1 1.0 1.0 @@ -116,9 +116,9 @@ ELEMENT H &BASIS 1 - 1 0 1 3 3 1 + 1 0 1 3 3 1 1.0 1.0 1.0 0.0 1.0 - 0.4 1.0 0.0 1.0 1.0 + 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 &END POTENTIAL ALL @@ -127,7 +127,7 @@ ELEMENT H &BASIS 1 - 1 0 1 3 1 2 + 1 0 1 3 1 2 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 0.1 1.0 0.0 1.0 @@ -138,7 +138,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 1 1 1 + 1 0 2 3 1 1 1 1.0 1.0 1.0 1.0 0.4 1.0 1.0 1.0 0.1 1.0 1.0 1.0 @@ -149,7 +149,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 1 + 1 0 2 3 2 1 1 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.1 1.0 0.0 1.0 1.0 @@ -160,7 +160,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 3 1 1 + 1 0 2 3 3 1 1 1.0 1.0 1.0 0.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 1.0 0.1 1.0 0.0 0.0 1.0 1.0 @@ -171,7 +171,7 @@ ELEMENT H &BASIS 1 - 1 0 2 3 2 1 2 + 1 0 2 3 2 1 2 1.0 1.0 1.0 1.0 1.0 1.0 0.4 1.0 0.0 1.0 1.0 0.0 0.1 1.0 0.0 1.0 1.0 0.0 @@ -182,7 +182,7 @@ ELEMENT H &BASIS 1 - 1 0 0 3 1 + 1 0 0 3 1 1.0 1.0 0.4 1.0 0.1 1.0 diff --git a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp index 2201711007..ece435915b 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-coul-0.inp @@ -17,7 +17,7 @@ MAX_SCF 50 &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -55,6 +55,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH3-coul-0 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp index d6d4982bfe..5a60fe14ef 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-1.inp @@ -17,7 +17,7 @@ MAX_SCF 50 &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -34,7 +34,7 @@ &END &PERIODIC NUMBER_OF_SHELLS 1 - &END + &END &END &END XC &END DFT @@ -60,6 +60,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH3-trunc-1 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp index 1e648473be..56d2030b71 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto-md.inp @@ -17,7 +17,7 @@ MAX_SCF 50 &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -57,7 +57,7 @@ &END FORCE_EVAL &GLOBAL PROJECT CH3-trunc-auto-md - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE MD &END GLOBAL &MOTION diff --git a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp index 15746a5b1b..983c0369fa 100644 --- a/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp +++ b/tests/QS/regtest-hfx-periodic/CH3-trunc-auto.inp @@ -17,7 +17,7 @@ MAX_SCF 50 &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -57,6 +57,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH3-trunc-auto - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx-periodic/h2o-respa.inp b/tests/QS/regtest-hfx-periodic/h2o-respa.inp index f3adc0694e..f7e49143f3 100644 --- a/tests/QS/regtest-hfx-periodic/h2o-respa.inp +++ b/tests/QS/regtest-hfx-periodic/h2o-respa.inp @@ -1,6 +1,6 @@ &MULTIPLE_FORCE_EVALS ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep - FORCE_EVAL_ORDER 1 2 + FORCE_EVAL_ORDER 1 2 &END &FORCE_EVAL METHOD Quickstep @@ -23,7 +23,7 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 &END &INTERACTION_POTENTIAL diff --git a/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp b/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp index 4c1ed40a82..e287a0abd8 100644 --- a/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp +++ b/tests/QS/regtest-hfx-periodic/h2o-respa_restart.inp @@ -1,7 +1,7 @@ ! Restart of RESPA is tested. Continues h2o-respa.inp by one more step &MULTIPLE_FORCE_EVALS ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep - FORCE_EVAL_ORDER 1 2 + FORCE_EVAL_ORDER 1 2 &END &FORCE_EVAL METHOD Quickstep @@ -24,7 +24,7 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 &END &INTERACTION_POTENTIAL diff --git a/tests/QS/regtest-hfx-ri/CH3-ADMM.inp b/tests/QS/regtest-hfx-ri/CH3-ADMM.inp index b643dc213a..ca6b893190 100644 --- a/tests/QS/regtest-hfx-ri/CH3-ADMM.inp +++ b/tests/QS/regtest-hfx-ri/CH3-ADMM.inp @@ -60,9 +60,9 @@ PERIODIC NONE &END CELL &COORD - C 0.0000 0.0000 0.0000 - H 0.0000 1.0728 0.0000 - H 0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp b/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp index 39bb443e2e..361d284a58 100644 --- a/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp +++ b/tests/QS/regtest-hfx-ri/CH3-hfx-converged.inp @@ -45,9 +45,9 @@ PERIODIC NONE &END CELL &COORD - C 0.0000 0.0000 0.0000 - H 0.0000 1.0728 0.0000 - H 0.9291 -0.5364 0.0000 + C 0.0000 0.0000 0.0000 + H 0.0000 1.0728 0.0000 + H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-stress/ch3-admm.inp b/tests/QS/regtest-hfx-stress/ch3-admm.inp index 3bc2356880..cb82b385ff 100644 --- a/tests/QS/regtest-hfx-stress/ch3-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch3-admm.inp @@ -60,9 +60,9 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-stress/ch3.inp b/tests/QS/regtest-hfx-stress/ch3.inp index cc36aabccf..db3dfb2270 100644 --- a/tests/QS/regtest-hfx-stress/ch3.inp +++ b/tests/QS/regtest-hfx-stress/ch3.inp @@ -21,7 +21,7 @@ &END &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -44,10 +44,10 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.1 0.2 0.3 - H 0.5 0.6 0.7 - H -0.5 -0.6 -0.7 - H 0.5 -0.5 0.5 + C 0.1 0.2 0.3 + H 0.5 0.6 0.7 + H -0.5 -0.6 -0.7 + H 0.5 -0.5 0.5 &END COORD &KIND H BASIS_SET SZV-GTH @@ -67,6 +67,6 @@ &END FORCE_EVAL &GLOBAL PROJECT ch3 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QS/regtest-hfx-stress/ch4-admm.inp b/tests/QS/regtest-hfx-stress/ch4-admm.inp index 03557564d1..7486569131 100644 --- a/tests/QS/regtest-hfx-stress/ch4-admm.inp +++ b/tests/QS/regtest-hfx-stress/ch4-admm.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID @@ -58,11 +58,11 @@ ABC 5.0 5.0 5.0 &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp index b0aff42d09..4bfbf10af4 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-HSE06.inp @@ -59,13 +59,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp index 276036ae54..218f1aceb1 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0.inp @@ -53,13 +53,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp index c50801a97d..210e6de15e 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp @@ -55,13 +55,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp index 5428403f0b..82f0456367 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp @@ -58,15 +58,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp index d014f36e71..11cbecbc1d 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_2.inp @@ -61,15 +61,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp index f9b5c2ce1b..4892e4788c 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-HSE06_TC_2.inp @@ -63,15 +63,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp index df8a52676c..85d636b467 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0.inp @@ -52,15 +52,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp index 56b8625d10..409200b636 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-PBE0_TC.inp @@ -54,15 +54,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp b/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp index 4cc25f873f..570caf41f8 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp @@ -51,15 +51,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET TZV2P-MOLOPT-GTH diff --git a/tests/QS/regtest-hfx/4H2O-disk.inp b/tests/QS/regtest-hfx/4H2O-disk.inp index f3918dcc59..aac6ce9f19 100644 --- a/tests/QS/regtest-hfx/4H2O-disk.inp +++ b/tests/QS/regtest-hfx/4H2O-disk.inp @@ -5,7 +5,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 + CUTOFF 150 REL_CUTOFF 50 &END MGRID &QS @@ -16,7 +16,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 5 &END SCF &XC @@ -25,7 +25,7 @@ &HF &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END &MEMORY MAX_MEMORY 0 @@ -64,7 +64,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT 4H2O-disk - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PROJECT 4H2O-disk + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp index 0bdeaea9b9..8bc8c8ce0b 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp @@ -6,7 +6,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 + CUTOFF 150 REL_CUTOFF 50 &END MGRID &QS @@ -17,7 +17,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 5 &END SCF &XC @@ -26,7 +26,7 @@ &HF &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END &MEMORY MAX_MEMORY 1 @@ -65,7 +65,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT 4H2O-disk-ram-on-the-fly - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PROJECT 4H2O-disk-ram-on-the-fly + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp index d6a30d255f..db9d3a6300 100644 --- a/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp +++ b/tests/QS/regtest-hfx/4H2O-mix-disk-ram.inp @@ -6,7 +6,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 150 + CUTOFF 150 REL_CUTOFF 50 &END MGRID &QS @@ -17,7 +17,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 5 &END SCF &XC @@ -26,7 +26,7 @@ &HF &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END &MEMORY MAX_MEMORY 1 @@ -65,7 +65,7 @@ &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT 4H2O-disk-ram - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PROJECT 4H2O-disk-ram + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hfx/CH-hfx-md-2.inp b/tests/QS/regtest-hfx/CH-hfx-md-2.inp index 537236e7fe..d82bd1ac52 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md-2.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md-2.inp @@ -13,7 +13,7 @@ &END QS &SCF SCF_GUESS ATOMIC - MAX_SCF 5 + MAX_SCF 5 &END SCF &XC &XC_FUNCTIONAL NONE @@ -22,7 +22,7 @@ &SCREENING EPS_SCHWARZ 1.0E-10 SCREEN_P_FORCES TRUE - &END + &END &MEMORY MAX_MEMORY 10 &END @@ -34,7 +34,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -50,8 +50,8 @@ &GLOBAL PROJECT CH-hfx-md-2 # TRACE - RUN_TYPE MD - PRINT_LEVEL MEDIUM + RUN_TYPE MD + PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD diff --git a/tests/QS/regtest-hfx/CH-hfx-md.inp b/tests/QS/regtest-hfx/CH-hfx-md.inp index baa1562d5f..c8078921cb 100644 --- a/tests/QS/regtest-hfx/CH-hfx-md.inp +++ b/tests/QS/regtest-hfx/CH-hfx-md.inp @@ -13,7 +13,7 @@ &END QS &SCF SCF_GUESS ATOMIC - MAX_SCF 5 + MAX_SCF 5 &END SCF &XC &XC_FUNCTIONAL NONE @@ -34,7 +34,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -50,8 +50,8 @@ &GLOBAL PROJECT CH-hfx-md # TRACE - RUN_TYPE MD - PRINT_LEVEL MEDIUM + RUN_TYPE MD + PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD diff --git a/tests/QS/regtest-hfx/H2O-hfx-2.inp b/tests/QS/regtest-hfx/H2O-hfx-2.inp index b811b3b32d..f53943b18a 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-2.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-2.inp @@ -25,10 +25,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 10 + MAX_MEMORY 10 &END &END &END XC diff --git a/tests/QS/regtest-hfx/H2O-hfx-3.inp b/tests/QS/regtest-hfx/H2O-hfx-3.inp index d55b0d3a53..0f5170242e 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-3.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-3.inp @@ -27,10 +27,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 10 + MAX_MEMORY 10 &END &END &END XC diff --git a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp index f4d1f4fba7..141e6fdb3e 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-atprop.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-atprop.inp @@ -29,10 +29,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 10 + MAX_MEMORY 10 &END &END &END XC diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp index 9c03093940..cf032b5b66 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd-restart.inp @@ -4,7 +4,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP ARNOLDI PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 @@ -39,7 +39,7 @@ &SCREENING EPS_SCHWARZ 1.0E-10 EPS_SCHWARZ_FORCES 1.0E-10 - SCREEN_ON_INITIAL_P TRUE + SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED diff --git a/tests/QS/regtest-hfx/H2O-hfx-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-emd.inp index 24fd131e9f..3179a17b85 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-emd.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP ARNOLDI PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp index 1a37df9ea8..6feaad07af 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP BCH PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp index cb3ab4d074..6b277316db 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-emd.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp index 57b9637e24..37cb415dea 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP BCH PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp index 30f12170e2..96f0ff2cff 100644 --- a/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp +++ b/tests/QS/regtest-hfx/H2O-hfx-ls-rtp.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-hfx/H2O_pw.inp b/tests/QS/regtest-hfx/H2O_pw.inp index 2fef0b9aa4..9ceafc1db2 100644 --- a/tests/QS/regtest-hfx/H2O_pw.inp +++ b/tests/QS/regtest-hfx/H2O_pw.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 200 + CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.0E-10 @@ -15,14 +15,14 @@ PSOLVER MT &END &SCF - SCF_GUESS RANDOM + SCF_GUESS RANDOM EPS_SCF 1.0E-7 MAX_SCF 3 &OT &END &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -47,7 +47,7 @@ &END COORD &KIND H BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET SZV-GTH diff --git a/tests/QS/regtest-hfx/H2O_pw_a.inp b/tests/QS/regtest-hfx/H2O_pw_a.inp index 49f1d01678..6064d6fb61 100644 --- a/tests/QS/regtest-hfx/H2O_pw_a.inp +++ b/tests/QS/regtest-hfx/H2O_pw_a.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 200 + CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.0E-10 @@ -18,7 +18,7 @@ &END &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -45,7 +45,7 @@ &END COORD &KIND H BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET SZV-GTH diff --git a/tests/QS/regtest-hfx/H2O_pw_b.inp b/tests/QS/regtest-hfx/H2O_pw_b.inp index cc57f70eed..8aeff4955e 100644 --- a/tests/QS/regtest-hfx/H2O_pw_b.inp +++ b/tests/QS/regtest-hfx/H2O_pw_b.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID - CUTOFF 200 + CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.0E-10 @@ -18,7 +18,7 @@ &END &END SCF &XC - &XC_FUNCTIONAL NONE + &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &HF &SCREENING @@ -34,7 +34,7 @@ &END DFT &SUBSYS &CELL - ABC 8 8 8 + ABC 8 8 8 &END CELL &COORD O -3.4962883 2.233242 -3.0432692 @@ -43,7 +43,7 @@ &END COORD &KIND H BASIS_SET SZV-GTH - POTENTIAL GTH-PBE-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET SZV-GTH diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp index fd5c0da64c..cfb970acb4 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_0.0.inp @@ -15,7 +15,7 @@ SCF_GUESS ATOMIC &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE_ROUSSEL CUTOFF_RADIUS 0.0 &END @@ -27,7 +27,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -42,6 +42,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH_BeckeRoussel_R_0.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp index 54b0ab44a3..47a992816a 100644 --- a/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_BeckeRoussel_R_1.0.inp @@ -18,7 +18,7 @@ MAX_SCF 15 &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE_ROUSSEL CUTOFF_RADIUS 1.0 &END @@ -30,7 +30,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -45,6 +45,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH_BeckeRoussel_R_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp index eb9fcc7672..005e70a12d 100644 --- a/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_GV09_1.0.inp @@ -18,7 +18,7 @@ MAX_SCF 15 &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &GV09 CUTOFF_RADIUS 1.0 &END @@ -30,7 +30,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -45,6 +45,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH_GV09_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp index 64248d7905..10ccc3c758 100644 --- a/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_LDA_HOLE_T_C_LR_1.0.inp @@ -18,7 +18,7 @@ MAX_SCF 15 &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_HOLE_T_C_LR CUTOFF_RADIUS 1.0 &END @@ -30,7 +30,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -45,6 +45,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH_LDA_HOLE_T_C_LR_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp index 533a5c85da..3ea4a26b79 100644 --- a/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/CH_PBE_HOLE_T_C_LR_1.0.inp @@ -18,7 +18,7 @@ MAX_SCF 15 &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PBE_HOLE_T_C_LR CUTOFF_RADIUS 1.0 &END @@ -30,7 +30,7 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - C 0.000000 0.000000 0.1581 + C 0.000000 0.000000 0.1581 H 0.000000 0.000000 -0.9487 &END COORD &KIND H @@ -45,6 +45,6 @@ &END FORCE_EVAL &GLOBAL PROJECT CH_PBE_HOLE_T_C_LR_1.0 - RUN_TYPE ENERGY - PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp index 3fecff10d8..db4a6e8fa4 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_0.0.inp @@ -19,7 +19,7 @@ &BECKE_ROUSSEL CUTOFF_RADIUS 0.0 GAMMA 0.8 - &END + &END &END XC_FUNCTIONAL &END XC &END DFT diff --git a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp index bc81fde983..b6f34b7d77 100644 --- a/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_BeckeRoussel_R_1.0.inp @@ -19,7 +19,7 @@ &BECKE_ROUSSEL CUTOFF_RADIUS 1.0 SCALE_X 0.5 - &END + &END &END XC_FUNCTIONAL &END XC &END DFT diff --git a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp index 5edf7633ae..ed15be00da 100644 --- a/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_GV09_1.0.inp @@ -21,7 +21,7 @@ &GV09 CUTOFF_RADIUS 1.0 SCALE_X 0.9 - &END + &END &END XC_FUNCTIONAL &END XC &END DFT diff --git a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp index ee70f772c1..5a0da569b3 100644 --- a/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_LDA_HOLE_T_C_LR_1.0.inp @@ -18,7 +18,7 @@ &XC_FUNCTIONAL &LDA_HOLE_T_C_LR CUTOFF_RADIUS 1.0 - &END + &END &END XC_FUNCTIONAL &END XC &END DFT diff --git a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp index f431c91b40..7ad73dc018 100644 --- a/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp +++ b/tests/QS/regtest-hole-funct/H2O_PBE_HOLE_T_C_LR_1.0.inp @@ -19,7 +19,7 @@ &PBE_HOLE_T_C_LR CUTOFF_RADIUS 1.0 SCALE_X 0.9 - &END + &END &END XC_FUNCTIONAL &END XC &END DFT diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp index 0a073687d6..75bf19181f 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF #These are the coefficients used for B3LYP using VWN5, this is recommended but doesn't match the default Gaussian definition @@ -24,24 +24,24 @@ &XC_FUNCTIONAL &LYP SCALE_C 0.81 - &END + &END &BECKE88 SCALE_X 0.72 &END &VWN FUNCTIONAL_TYPE VWN5 SCALE_C 0.19 - &END + &END &XALPHA SCALE_X 0.08 - &END + &END &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 0.20 &END @@ -70,5 +70,5 @@ &GLOBAL PROJECT H2O-hybrid-b3lyp # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp index 89861c35d8..8c5820ceaf 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp @@ -24,17 +24,17 @@ &XC_FUNCTIONAL &XALPHA SCALE_X 0.5 - &END XALPHA + &END XALPHA &LYP SCALE_C 1.0 &END LYP &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 100 + MAX_MEMORY 100 &END FRACTION 0.5 &END @@ -63,5 +63,5 @@ &GLOBAL PROJECT H2O-hybrid-bhandh # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp index 016555ef5b..7d17b667fc 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp @@ -19,7 +19,7 @@ MAX_SCF 2 SCF_GUESS ATOMIC &END SCF -#These are the coefficients used for BHandHLyp +#These are the coefficients used for BHandHLyp &XC &XC_FUNCTIONAL &LYP @@ -31,10 +31,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 100 + MAX_MEMORY 100 &END FRACTION 0.5 &END @@ -63,5 +63,5 @@ &GLOBAL PROJECT H2O-hybrid-bhandhlyp # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp index bee9119e71..ec1db01f72 100644 --- a/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp +++ b/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp @@ -29,10 +29,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 0.25 &END @@ -61,5 +61,5 @@ &GLOBAL PROJECT H2O-hybrid-pbe0 # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp index 212b0111b3..59e1cc1183 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-b3lyp-lsd-g03.inp @@ -21,32 +21,32 @@ &OT off PRECONDITIONER FULL_ALL &END OT - MAX_SCF 2 + MAX_SCF 2 &END SCF #These are the coefficients used for B3LYP using VWN3, this is the default Gaussian definition, but not recommended &XC &XC_FUNCTIONAL &LYP SCALE_C 0.81 - &END + &END &BECKE88 SCALE_X 0.72 &END &VWN SCALE_C 0.19 FUNCTIONAL_TYPE VWN3 - &END + &END &XALPHA SCALE_X 0.08 - &END + &END &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 100 - &END + MAX_MEMORY 100 + &END FRACTION 0.20 &END &END XC @@ -75,5 +75,5 @@ &GLOBAL PROJECT CH3-hybrid-b3lyp-lsd-g03 # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp index eb90193871..314fb52d75 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handh-lsd.inp @@ -24,17 +24,17 @@ &XC_FUNCTIONAL &XALPHA SCALE_X 0.5 - &END XALPHA + &END XALPHA &LYP SCALE_C 1.0 &END LYP &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 100 + MAX_MEMORY 100 &END FRACTION 0.5 &END @@ -64,5 +64,5 @@ &GLOBAL PROJECT CH3-hybrid-handh-lsd # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp index 4e130a2dc9..51c54a5f12 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-handhlyp-lsd.inp @@ -31,10 +31,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 100 + MAX_MEMORY 100 &END FRACTION 0.5 &END @@ -64,5 +64,5 @@ &GLOBAL PROJECT CH3-hybrid-handhlyp-lsd # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp index 42dbc78663..a2627236f1 100644 --- a/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp +++ b/tests/QS/regtest-hybrid-2/CH3-hybrid-pbe0-lsd.inp @@ -29,10 +29,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-16 + EPS_SCHWARZ 1.0E-16 &END &MEMORY - MAX_MEMORY 10 + MAX_MEMORY 10 &END FRACTION 0.25 &END @@ -62,5 +62,5 @@ &GLOBAL PROJECT CH3-hybrid-pbe0-lsd # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp index 7863e5e697..236806d40c 100644 --- a/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp +++ b/tests/QS/regtest-hybrid-2/H2O-hybrid-b3lyp-g03.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF #These are the coefficients used for B3LYP using VWN3, this is the default Gaussian definition, but not recommended @@ -24,24 +24,24 @@ &XC_FUNCTIONAL &LYP SCALE_C 0.81 - &END + &END &BECKE88 SCALE_X 0.72 &END &VWN FUNCTIONAL_TYPE VWN3 SCALE_C 0.19 - &END + &END &XALPHA SCALE_X 0.08 - &END + &END &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 - &END + EPS_SCHWARZ 1.0E-10 + &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 0.20 &END @@ -70,5 +70,5 @@ &GLOBAL PROJECT H2O-hybrid-b3lyp-g03 # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp index a6c1803c77..bc5317b353 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE03-lda.inp @@ -17,17 +17,17 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - MAX_SCF 15 - + SCF_GUESS ATOMIC + MAX_SCF 15 + &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 SCALE_X0 1.0 -#Omega = 0.15*2^(1/3) - OMEGA 0.189 +#Omega = 0.15*2^(1/3) + OMEGA 0.189 &END &PBE SCALE_X 0.0 @@ -42,9 +42,9 @@ POTENTIAL_TYPE SHORTRANGE #Omega = 0.15/sqrt(2) OMEGA 0.106 - &END + &END &MEMORY - MAX_MEMORY 10 + MAX_MEMORY 10 &END FRACTION 0.25 &END @@ -67,6 +67,6 @@ &GLOBAL PROJECT NE-hybrid-HSE03-lda # TRACE - PRINT_LEVEL MEDIUM -# RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM +# RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp index c8a7d6dbbe..5184a0a8b7 100644 --- a/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp +++ b/tests/QS/regtest-hybrid-2/NE-hybrid-HSE06-lda.inp @@ -17,15 +17,15 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - MAX_SCF 15 - + SCF_GUESS ATOMIC + MAX_SCF 15 + &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 - SCALE_X0 1.0 + SCALE_X0 1.0 OMEGA 0.11 &END &PBE @@ -65,6 +65,6 @@ &GLOBAL PROJECT NE-hybrid-HSE06-lda # TRACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp index a5732ca8fa..c6f26d5ee8 100644 --- a/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp +++ b/tests/QS/regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp @@ -21,13 +21,13 @@ &OT off PRECONDITIONER FULL_ALL &END OT - MAX_SCF 2 + MAX_SCF 2 &END SCF &XC &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 - SCALE_X0 1.0 + SCALE_X0 1.0 OMEGA 0.11 &END &PBE @@ -75,5 +75,5 @@ &GLOBAL PROJECT CH3-hybrid-HSE06-lsd # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp index 677d2d6a57..d13acde3f5 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF #These are the coefficients used for B3LYP using VWN5, this is recommended but doesn't match the default Gaussian definition @@ -25,10 +25,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END &END &END XC @@ -56,5 +56,5 @@ &GLOBAL PROJECT H2O-hybrid-b3lyp_shortcut # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp index 8422455345..2c9368fcb4 100644 --- a/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp +++ b/tests/QS/regtest-hybrid-3/H2O-hybrid-pbe0_shortcut.inp @@ -25,10 +25,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END &END &END XC @@ -56,5 +56,5 @@ &GLOBAL PROJECT H2O-hybrid-pbe0_shortcut # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp index e3f6fefc5e..88d2ee2abf 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-MCY3.inp @@ -19,7 +19,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 10 &OUTER_SCF EPS_SCF 1.0E-6 @@ -49,7 +49,7 @@ MAX_MEMORY 100 &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB + POTENTIAL_TYPE COULOMB &END &END &HF @@ -91,6 +91,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Li-hybrid-MCY3 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp index b0a58b62d5..89aa8f8114 100644 --- a/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Li-hybrid-rcam-b3lyp.inp @@ -5,7 +5,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 + CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS @@ -21,7 +21,7 @@ MINIMIZER DIIS &END OT EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 20 &END SCF &XC @@ -48,7 +48,7 @@ MAX_MEMORY 100 &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL + POTENTIAL_TYPE MIX_CL OMEGA 0.33 SCALE_LONGRANGE 0.94979 SCALE_COULOMB 0.18352 @@ -72,6 +72,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Li-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY_FORCE &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp index 0e5297feda..909dca5350 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-MCY3.inp @@ -18,7 +18,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 10 &OUTER_SCF EPS_SCF 1.0E-6 @@ -48,7 +48,7 @@ MAX_MEMORY 100 &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB + POTENTIAL_TYPE COULOMB &END &END &HF @@ -90,6 +90,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Ne-hybrid-MCY3 - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp index 40708e3639..37e390fdbe 100644 --- a/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp +++ b/tests/QS/regtest-hybrid-3/Ne-hybrid-rcam-b3lyp.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 + CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS @@ -19,7 +19,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 8 &END SCF &XC @@ -46,7 +46,7 @@ MAX_MEMORY 100 &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE MIX_CL + POTENTIAL_TYPE MIX_CL OMEGA 0.33 SCALE_LONGRANGE 0.94979 SCALE_COULOMB 0.18352 @@ -70,6 +70,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Ne-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp index c2c9b5bd46..fec541246b 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC.inp @@ -51,13 +51,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp index 8be8f91800..e27816a5b7 100644 --- a/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH3-PBE0_TC_LRC.inp @@ -55,13 +55,13 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.0000 1.0728 0.0000 -H 0.9291 -0.5364 0.0000 +C 0.0000 0.0000 0.0000 +H 0.0000 1.0728 0.0000 +H 0.9291 -0.5364 0.0000 H -0.9291 -0.5364 0.0000 &END COORD &KIND H diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp index 61b9b62325..ae2f7b8cde 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC.inp @@ -50,15 +50,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp index 043c5c598b..996782bbee 100644 --- a/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp +++ b/tests/QS/regtest-hybrid-4/CH4-PBE0_TC_LRC.inp @@ -54,15 +54,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp index df74b23259..0987446796 100644 --- a/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp +++ b/tests/QS/regtest-hybrid-4/H2_PW_HFX.inp @@ -11,7 +11,7 @@ &END MGRID &POISSON PERIODIC NONE - POISSON_SOLVER ANALYTIC + POISSON_SOLVER ANALYTIC &END &QS ! EPS_DEFAULT 1.0E-16 @@ -22,7 +22,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 1 &END SCF &XC @@ -31,10 +31,10 @@ &HF &SCREENING EPS_SCHWARZ 1.0E-14 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END &INTERACTION_POTENTIAL - POTENTIAL_TYPE COULOMB + POTENTIAL_TYPE COULOMB &END &MEMORY MAX_MEMORY 100 @@ -48,8 +48,8 @@ ABC 25.0 25.0 25.0 &END CELL &COORD -H 0.0 0.0 0.0 -H 0.0 0.0 0.8 +H 0.0 0.0 0.0 +H 0.0 0.0 0.8 &END &KIND H POTENTIAL GTH-PBE-q1 @@ -63,6 +63,6 @@ H 0.0 0.0 0.8 &END FORCE_EVAL &GLOBAL PROJECT H2_PW_HFX - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp index 267ac8d0ca..61c8803995 100644 --- a/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp +++ b/tests/QS/regtest-hybrid-4/Ne-periodic-shortrange.inp @@ -13,14 +13,14 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC - MAX_SCF 15 + SCF_GUESS ATOMIC + MAX_SCF 15 &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 - SCALE_X0 1.0 + SCALE_X0 1.0 OMEGA 0.11 &END &PBE @@ -64,6 +64,6 @@ &GLOBAL PROJECT NE-hybrid-HSE06-lda ! TRACE - PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp index c5cae24400..c8c3a68312 100644 --- a/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp +++ b/tests/QS/regtest-hybrid-4/Ne_hybrid-rcam-b3lyp_tc.inp @@ -4,7 +4,7 @@ BASIS_SET_FILE_NAME EMSL_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID - CUTOFF 200 + CUTOFF 200 REL_CUTOFF 50 &END MGRID &QS @@ -15,7 +15,7 @@ PRECONDITIONER FULL_ALL &END OT EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 1 &END SCF &XC @@ -70,6 +70,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Ne-hybrid-rcam-b3lyp - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL diff --git a/tests/QS/regtest-hybrid-4/fast.inp b/tests/QS/regtest-hybrid-4/fast.inp index 93c53ce9bd..e1df50ad2c 100644 --- a/tests/QS/regtest-hybrid-4/fast.inp +++ b/tests/QS/regtest-hybrid-4/fast.inp @@ -50,15 +50,15 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -C 0.0000 0.0000 0.0000 -H 0.6297 0.6297 0.6297 -H -0.6297 -0.6297 0.6297 -H -0.6297 0.6297 -0.6297 -H 0.6297 -0.6297 -0.6297 +C 0.0000 0.0000 0.0000 +H 0.6297 0.6297 0.6297 +H -0.6297 -0.6297 0.6297 +H -0.6297 0.6297 -0.6297 +H 0.6297 -0.6297 -0.6297 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-hybrid-4/wB97X-V.inp b/tests/QS/regtest-hybrid-4/wB97X-V.inp index 7c130a953e..74e5d67ab5 100644 --- a/tests/QS/regtest-hybrid-4/wB97X-V.inp +++ b/tests/QS/regtest-hybrid-4/wB97X-V.inp @@ -54,16 +54,16 @@ SCALE 1.0 &END NON_LOCAL &END vdW_POTENTIAL - &END XC + &END XC &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 8.0 8.0 8.0 PERIODIC NONE &END CELL &COORD -H 0.0000 0.3628 0.0000 -H 0.0000 -0.3628 0.0000 +H 0.0000 0.3628 0.0000 +H 0.0000 -0.3628 0.0000 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-kg/H2-libxc-diag.inp b/tests/QS/regtest-kg/H2-libxc-diag.inp index 0fe957ab96..fc06d02aba 100644 --- a/tests/QS/regtest-kg/H2-libxc-diag.inp +++ b/tests/QS/regtest-kg/H2-libxc-diag.inp @@ -63,7 +63,7 @@ &END FORCE_EVAL &GLOBAL PROJECT H2-LIBXC - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2-libxc-ot.inp b/tests/QS/regtest-kg/H2-libxc-ot.inp index 968b93b143..5f342ef3a2 100644 --- a/tests/QS/regtest-kg/H2-libxc-ot.inp +++ b/tests/QS/regtest-kg/H2-libxc-ot.inp @@ -67,7 +67,7 @@ &END FORCE_EVAL &GLOBAL PROJECT H2-LIBXC - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2-libxc.inp b/tests/QS/regtest-kg/H2-libxc.inp index ab53344ceb..3e44dd3797 100644 --- a/tests/QS/regtest-kg/H2-libxc.inp +++ b/tests/QS/regtest-kg/H2-libxc.inp @@ -23,7 +23,7 @@ PURIFICATION_METHOD TRS4 &END &KG_METHOD - &XC + &XC &XC_FUNCTIONAL &GGA_K_LLP &END @@ -63,7 +63,7 @@ &END FORCE_EVAL &GLOBAL PROJECT H2-LIBXC - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2-none.inp b/tests/QS/regtest-kg/H2-none.inp index 73f87c690b..027fcbdc16 100644 --- a/tests/QS/regtest-kg/H2-none.inp +++ b/tests/QS/regtest-kg/H2-none.inp @@ -27,7 +27,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -60,7 +60,7 @@ &MOTION &MD TEMPERATURE 300 - STEPS 3 + STEPS 3 &PRINT &ENERGY &EACH @@ -72,7 +72,7 @@ &END &GLOBAL PROJECT H2 - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2_H2O-vdW.inp b/tests/QS/regtest-kg/H2_H2O-vdW.inp index 5540494194..772d602eb4 100644 --- a/tests/QS/regtest-kg/H2_H2O-vdW.inp +++ b/tests/QS/regtest-kg/H2_H2O-vdW.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC diff --git a/tests/QS/regtest-kg/H2_H2O-xcLC.inp b/tests/QS/regtest-kg/H2_H2O-xcLC.inp index 42fc1a1cb7..87d42074a4 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLC.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLC.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC diff --git a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp index cad5538db2..ea7484a176 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcLLP.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcLLP.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp index a7781705c2..9682922ca2 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW86.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW86.inp @@ -25,10 +25,10 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD - &XC + &XC &XC_FUNCTIONAL &KE_GGA FUNCTIONAL PW86 diff --git a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp index 831a966e47..d6a3d8a854 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcPW91.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcPW91.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC diff --git a/tests/QS/regtest-kg/H2_H2O-xcT92.inp b/tests/QS/regtest-kg/H2_H2O-xcT92.inp index 065453fe92..b2f7520e5f 100644 --- a/tests/QS/regtest-kg/H2_H2O-xcT92.inp +++ b/tests/QS/regtest-kg/H2_H2O-xcT92.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC diff --git a/tests/QS/regtest-kg/H2_H2O_ks.inp b/tests/QS/regtest-kg/H2_H2O_ks.inp index ccb8d14708..3409bd88c6 100644 --- a/tests/QS/regtest-kg/H2_H2O_ks.inp +++ b/tests/QS/regtest-kg/H2_H2O_ks.inp @@ -23,7 +23,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-kg/H2_H2O_lsks.inp b/tests/QS/regtest-kg/H2_H2O_lsks.inp index d5326c3521..f34e339755 100644 --- a/tests/QS/regtest-kg/H2_H2O_lsks.inp +++ b/tests/QS/regtest-kg/H2_H2O_lsks.inp @@ -28,7 +28,7 @@ # &END KG_METHOD &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-kg/H2_KG-1.inp b/tests/QS/regtest-kg/H2_KG-1.inp index 40c519cd02..20afdb65e5 100644 --- a/tests/QS/regtest-kg/H2_KG-1.inp +++ b/tests/QS/regtest-kg/H2_KG-1.inp @@ -27,7 +27,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL diff --git a/tests/QS/regtest-kg/H2_KG-2.inp b/tests/QS/regtest-kg/H2_KG-2.inp index 746a186d56..f745e1d170 100644 --- a/tests/QS/regtest-kg/H2_KG-2.inp +++ b/tests/QS/regtest-kg/H2_KG-2.inp @@ -27,7 +27,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -58,7 +58,7 @@ &MOTION &MD TEMPERATURE 300 - STEPS 3 + STEPS 3 &PRINT &ENERGY &EACH @@ -70,7 +70,7 @@ &END &GLOBAL PROJECT H2 - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD-2.inp b/tests/QS/regtest-kg/H2_MD-2.inp index d7e04b0a19..a8aeccc359 100644 --- a/tests/QS/regtest-kg/H2_MD-2.inp +++ b/tests/QS/regtest-kg/H2_MD-2.inp @@ -25,7 +25,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC @@ -70,7 +70,7 @@ &MOTION &MD TEMPERATURE 300 - STEPS 3 + STEPS 3 &PRINT &ENERGY &EACH @@ -82,7 +82,7 @@ &END &GLOBAL PROJECT H2 - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD-3.inp b/tests/QS/regtest-kg/H2_MD-3.inp index 0d9bd2abc2..efb64173b6 100644 --- a/tests/QS/regtest-kg/H2_MD-3.inp +++ b/tests/QS/regtest-kg/H2_MD-3.inp @@ -38,7 +38,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &XC &XC_FUNCTIONAL @@ -69,7 +69,7 @@ &MOTION &MD TEMPERATURE 300 - STEPS 3 + STEPS 3 &PRINT &ENERGY &EACH @@ -81,7 +81,7 @@ &END &GLOBAL PROJECT H2 - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/H2_MD.inp b/tests/QS/regtest-kg/H2_MD.inp index 8b85b800b3..9004570c51 100644 --- a/tests/QS/regtest-kg/H2_MD.inp +++ b/tests/QS/regtest-kg/H2_MD.inp @@ -24,7 +24,7 @@ &END &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END &KG_METHOD &XC @@ -69,7 +69,7 @@ &MOTION &MD TEMPERATURE 300 - STEPS 3 + STEPS 3 &PRINT &ENERGY &EACH @@ -81,7 +81,7 @@ &END &GLOBAL PROJECT H2 - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL MEDIUM ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL diff --git a/tests/QS/regtest-kg/geo-phase-1.inp b/tests/QS/regtest-kg/geo-phase-1.inp index 3483d5a2de..bec5c5dd0a 100644 --- a/tests/QS/regtest-kg/geo-phase-1.inp +++ b/tests/QS/regtest-kg/geo-phase-1.inp @@ -39,12 +39,12 @@ MIXING_FRACTION 0.05 REPORT_ALL_SPARSITIES .FALSE. MAX_ITER_LANCZOS 128 - ! not particularly stable with default + ! not particularly stable with default EXTRAPOLATION_ORDER 1 &CURVY_STEPS &END S_PRECONDITIONER NONE - ! about 160 Gb of data, 700s + ! about 160 Gb of data, 700s ! RESTART_WRITE ! RESTART_READ !&CHEBYSHEV @@ -107,7 +107,7 @@ &GEO_OPT OPTIMIZER LBFGS MAX_ITER 2 - &END + &END &END !&EXT_RESTART ! RESTART_FILE_NAME test-1.restart diff --git a/tests/QS/regtest-kg/geo-phase-2.inp b/tests/QS/regtest-kg/geo-phase-2.inp index 404d628ef0..c3740d3e2a 100644 --- a/tests/QS/regtest-kg/geo-phase-2.inp +++ b/tests/QS/regtest-kg/geo-phase-2.inp @@ -39,12 +39,12 @@ MIXING_FRACTION 0.05 REPORT_ALL_SPARSITIES .FALSE. MAX_ITER_LANCZOS 128 - ! not particularly stable with default + ! not particularly stable with default EXTRAPOLATION_ORDER 1 &CURVY_STEPS &END S_PRECONDITIONER NONE - ! about 160 Gb of data, 700s + ! about 160 Gb of data, 700s ! RESTART_WRITE ! RESTART_READ !&CHEBYSHEV @@ -107,7 +107,7 @@ &GEO_OPT OPTIMIZER LBFGS MAX_ITER 2 - &END + &END &END &EXT_RESTART RESTART_FILE_NAME test-1.restart diff --git a/tests/QS/regtest-kind/ch2o_4.inp b/tests/QS/regtest-kind/ch2o_4.inp index 3aff29db4e..0ad87b8c73 100644 --- a/tests/QS/regtest-kind/ch2o_4.inp +++ b/tests/QS/regtest-kind/ch2o_4.inp @@ -46,7 +46,7 @@ &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE ALL - &POTENTIAL + &POTENTIAL 4 4 0 0.24762086 0 &END POTENTIAL diff --git a/tests/QS/regtest-kind/ch2o_8.inp b/tests/QS/regtest-kind/ch2o_8.inp index d088cc8878..593a9bd64c 100644 --- a/tests/QS/regtest-kind/ch2o_8.inp +++ b/tests/QS/regtest-kind/ch2o_8.inp @@ -55,7 +55,7 @@ &KIND H BASIS_SET aug-TZV2P-GTH POTENTIAL_TYPE GTH - &POTENTIAL + &POTENTIAL 1 0.20000000 2 -4.17890044 0.72446331 0 diff --git a/tests/QS/regtest-kp-1/c_1.inp b/tests/QS/regtest-kp-1/c_1.inp index 8c08a93ef8..9c44e9fe0c 100644 --- a/tests/QS/regtest-kp-1/c_1.inp +++ b/tests/QS/regtest-kp-1/c_1.inp @@ -27,9 +27,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_2.inp b/tests/QS/regtest-kp-1/c_2.inp index 1b461a201e..6d19dc7cfb 100644 --- a/tests/QS/regtest-kp-1/c_2.inp +++ b/tests/QS/regtest-kp-1/c_2.inp @@ -27,9 +27,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 4 4 4 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_3.inp b/tests/QS/regtest-kp-1/c_3.inp index 58ba986f79..e9e67b0dc9 100644 --- a/tests/QS/regtest-kp-1/c_3.inp +++ b/tests/QS/regtest-kp-1/c_3.inp @@ -29,7 +29,7 @@ SCHEME MONKHORST-PACK 2 2 2 SYMMETRY OFF EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_5.inp b/tests/QS/regtest-kp-1/c_5.inp index ad1c16a980..8c72664a3b 100644 --- a/tests/QS/regtest-kp-1/c_5.inp +++ b/tests/QS/regtest-kp-1/c_5.inp @@ -27,9 +27,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_6.inp b/tests/QS/regtest-kp-1/c_6.inp index b3f2df9ee5..3b4b3c62e8 100644 --- a/tests/QS/regtest-kp-1/c_6.inp +++ b/tests/QS/regtest-kp-1/c_6.inp @@ -27,9 +27,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_dos.inp b/tests/QS/regtest-kp-1/c_dos.inp index c817d5fb91..8999244a92 100644 --- a/tests/QS/regtest-kp-1/c_dos.inp +++ b/tests/QS/regtest-kp-1/c_dos.inp @@ -32,9 +32,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_gapw.inp b/tests/QS/regtest-kp-1/c_gapw.inp index 2d95774d44..f0b5f19cc1 100644 --- a/tests/QS/regtest-kp-1/c_gapw.inp +++ b/tests/QS/regtest-kp-1/c_gapw.inp @@ -34,7 +34,7 @@ SCHEME MONKHORST-PACK 2 2 2 SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/c_gapwxc.inp b/tests/QS/regtest-kp-1/c_gapwxc.inp index 2884567c84..aff038dec0 100644 --- a/tests/QS/regtest-kp-1/c_gapwxc.inp +++ b/tests/QS/regtest-kp-1/c_gapwxc.inp @@ -34,7 +34,7 @@ SCHEME MONKHORST-PACK 2 2 2 SYMMETRY OFF EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-1/cn_1.inp b/tests/QS/regtest-kp-1/cn_1.inp index ad78b51e58..544d567d54 100644 --- a/tests/QS/regtest-kp-1/cn_1.inp +++ b/tests/QS/regtest-kp-1/cn_1.inp @@ -34,9 +34,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 WAVEFUNCTIONS REAL diff --git a/tests/QS/regtest-kp-2/Al_1_4.inp b/tests/QS/regtest-kp-2/Al_1_4.inp index 7346e12f7b..972192a296 100644 --- a/tests/QS/regtest-kp-2/Al_1_4.inp +++ b/tests/QS/regtest-kp-2/Al_1_4.inp @@ -45,7 +45,7 @@ SCHEME MONKHORST-PACK ${nkp} ${nkp} ${nkp} SYMMETRY on EPS_GEO 1.0E-8 - FULL_GRID on + FULL_GRID on VERBOSE on PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/Ar_1.inp b/tests/QS/regtest-kp-2/Ar_1.inp index 3db4627f51..b63cba3a8e 100644 --- a/tests/QS/regtest-kp-2/Ar_1.inp +++ b/tests/QS/regtest-kp-2/Ar_1.inp @@ -29,9 +29,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS @@ -58,7 +58,7 @@ &GLOBAL PROJECT Ar PRINT_LEVEL LOW - RUN_TYPE DEBUG + RUN_TYPE DEBUG &END GLOBAL &DEBUG DEBUG_FORCES T diff --git a/tests/QS/regtest-kp-2/Ar_2.inp b/tests/QS/regtest-kp-2/Ar_2.inp index 7414828d18..46926c1e96 100644 --- a/tests/QS/regtest-kp-2/Ar_2.inp +++ b/tests/QS/regtest-kp-2/Ar_2.inp @@ -12,7 +12,7 @@ EXTRAPOLATION USE_GUESS &END QS &RELATIVISTIC - METHOD DKH + METHOD DKH DKH_ORDER 3 POTENTIAL ERFC TRANSFORMATION ATOM @@ -33,9 +33,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/Ar_3.inp b/tests/QS/regtest-kp-2/Ar_3.inp index 110b8e13f8..01c1919ed4 100644 --- a/tests/QS/regtest-kp-2/Ar_3.inp +++ b/tests/QS/regtest-kp-2/Ar_3.inp @@ -12,7 +12,7 @@ EXTRAPOLATION USE_GUESS &END QS &RELATIVISTIC - METHOD ZORA + METHOD ZORA ZORA_TYPE SCMP POTENTIAL ERFC TRANSFORMATION ATOM @@ -33,9 +33,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/C_band1.inp b/tests/QS/regtest-kp-2/C_band1.inp index dd334668ff..e2d6cbe84c 100644 --- a/tests/QS/regtest-kp-2/C_band1.inp +++ b/tests/QS/regtest-kp-2/C_band1.inp @@ -13,7 +13,7 @@ &END QS &SCF EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 20 &MIXING METHOD DIRECT_P_MIXING @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY OFF + SYMMETRY OFF WAVEFUNCTIONS REAL EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/C_band2.inp b/tests/QS/regtest-kp-2/C_band2.inp index 859beb867e..d0546afac1 100644 --- a/tests/QS/regtest-kp-2/C_band2.inp +++ b/tests/QS/regtest-kp-2/C_band2.inp @@ -13,7 +13,7 @@ &END QS &SCF EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 20 &MIXING METHOD DIRECT_P_MIXING @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY OFF + SYMMETRY OFF WAVEFUNCTIONS REAL EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/C_band3.inp b/tests/QS/regtest-kp-2/C_band3.inp index a79980fb38..87444d4d38 100644 --- a/tests/QS/regtest-kp-2/C_band3.inp +++ b/tests/QS/regtest-kp-2/C_band3.inp @@ -12,7 +12,7 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 8 &OT MINIMIZER DIIS diff --git a/tests/QS/regtest-kp-2/C_bs.inp b/tests/QS/regtest-kp-2/C_bs.inp index 2023438549..28558f57e0 100644 --- a/tests/QS/regtest-kp-2/C_bs.inp +++ b/tests/QS/regtest-kp-2/C_bs.inp @@ -4,15 +4,15 @@ PRINT_LEVEL LOW &END GLOBAL -&FORCE_EVAL +&FORCE_EVAL METHOD Quickstep - &DFT + &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 &END MGRID - &QS + &QS EPS_DEFAULT 1.0E-08 EXTRAPOLATION USE_GUESS &END QS @@ -43,7 +43,7 @@ &KPOINTS SCHEME GENERAL SYMMETRY OFF - FULL_GRID ON + FULL_GRID ON PARALLEL_GROUP_SIZE 0 KPOINT 0.341666666667 0.3166666666667 0.0 1. KPOINT 0.333333333333 0.3333333333333 0.0 1. @@ -61,7 +61,7 @@ &END DFT &SUBSYS &COORD - C 0.0000 0.0000000 0.0000 + C 0.0000 0.0000000 0.0000 C 0.0000 1.4252366 0.0000 &END COORD &CELL @@ -75,4 +75,4 @@ POTENTIAL GTH-PBE &END KIND &END SUBSYS -&END FORCE_EVAL +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/H_sym.inp b/tests/QS/regtest-kp-2/H_sym.inp index 1ef143942d..b286119397 100644 --- a/tests/QS/regtest-kp-2/H_sym.inp +++ b/tests/QS/regtest-kp-2/H_sym.inp @@ -4,15 +4,15 @@ PRINT_LEVEL HIGH &END GLOBAL -&FORCE_EVAL +&FORCE_EVAL METHOD Quickstep - &DFT + &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - &MGRID + &MGRID CUTOFF 100 &END MGRID - &QS + &QS EPS_DEFAULT 1.0E-08 EXTRAPOLATION USE_GUESS &END QS @@ -44,30 +44,30 @@ SCHEME MONKHORST-PACK 6 6 6 SYMMETRY ON EPS_GEO 1.0E-4 - FULL_GRID ON + FULL_GRID ON VERBOSE T PARALLEL_GROUP_SIZE 0 &END KPOINTS &END DFT &SUBSYS &CELL - MULTIPLE_UNIT_CELL 1 1 1 - ABC 4.00759 4.00759 5.00307 - ALPHA_BETA_GAMMA 90 90 120 + MULTIPLE_UNIT_CELL 1 1 1 + ABC 4.00759 4.00759 5.00307 + ALPHA_BETA_GAMMA 90 90 120 &END CELL &COORD - H 0.33333 0.66667 0.17498 - H 0.66667 0.33333 0.82502 - H 0.66667 0.33333 0.67498 - H 0.33333 0.66667 0.32502 + H 0.33333 0.66667 0.17498 + H 0.66667 0.33333 0.82502 + H 0.66667 0.33333 0.67498 + H 0.33333 0.66667 0.32502 SCALED T &END COORD &TOPOLOGY - MULTIPLE_UNIT_CELL 1 1 1 + MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &KIND H BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 &END KIND - &END SUBSYS -&END FORCE_EVAL + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/cc1.inp b/tests/QS/regtest-kp-2/cc1.inp index 8d671e3a71..86a35f88d6 100644 --- a/tests/QS/regtest-kp-2/cc1.inp +++ b/tests/QS/regtest-kp-2/cc1.inp @@ -29,10 +29,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS REAL EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/cc2.inp b/tests/QS/regtest-kp-2/cc2.inp index 1bb76d9273..ffd5348d5a 100644 --- a/tests/QS/regtest-kp-2/cc2.inp +++ b/tests/QS/regtest-kp-2/cc2.inp @@ -29,10 +29,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/cc2_lri.inp b/tests/QS/regtest-kp-2/cc2_lri.inp index d424cdf1a5..effe53a4b2 100644 --- a/tests/QS/regtest-kp-2/cc2_lri.inp +++ b/tests/QS/regtest-kp-2/cc2_lri.inp @@ -38,10 +38,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/ccn1.inp b/tests/QS/regtest-kp-2/ccn1.inp index 03aef3425e..86cd9057bc 100644 --- a/tests/QS/regtest-kp-2/ccn1.inp +++ b/tests/QS/regtest-kp-2/ccn1.inp @@ -32,7 +32,7 @@ 1-NORM DIAGONALIZATION ARNOLDI - &END + &END &END PRINT &END DFT &SUBSYS diff --git a/tests/QS/regtest-kp-2/ccn2.inp b/tests/QS/regtest-kp-2/ccn2.inp index a46cd810cb..e264bdec45 100644 --- a/tests/QS/regtest-kp-2/ccn2.inp +++ b/tests/QS/regtest-kp-2/ccn2.inp @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 1 1 1 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS REAL EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-2/ccn4.inp b/tests/QS/regtest-kp-2/ccn4.inp index b1f47bdb03..130eead64b 100644 --- a/tests/QS/regtest-kp-2/ccn4.inp +++ b/tests/QS/regtest-kp-2/ccn4.inp @@ -29,9 +29,9 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-3/cc1.inp b/tests/QS/regtest-kp-3/cc1.inp index 042db5283f..b4a6d317a8 100644 --- a/tests/QS/regtest-kp-3/cc1.inp +++ b/tests/QS/regtest-kp-3/cc1.inp @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-3/cc2.inp b/tests/QS/regtest-kp-3/cc2.inp index 393049dbac..d3c84517f3 100644 --- a/tests/QS/regtest-kp-3/cc2.inp +++ b/tests/QS/regtest-kp-3/cc2.inp @@ -9,7 +9,7 @@ &QS METHOD GPW EPS_DEFAULT 1.0E-14 - EXTRAPOLATION LINEAR_P + EXTRAPOLATION LINEAR_P &END QS &SCF EPS_SCF 1.0E-4 @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-3/cc3.inp b/tests/QS/regtest-kp-3/cc3.inp index 4d0b4aac9c..b39c8878b7 100644 --- a/tests/QS/regtest-kp-3/cc3.inp +++ b/tests/QS/regtest-kp-3/cc3.inp @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-kp-3/cc4.inp b/tests/QS/regtest-kp-3/cc4.inp index f39d19c2a7..259f7960d2 100644 --- a/tests/QS/regtest-kp-3/cc4.inp +++ b/tests/QS/regtest-kp-3/cc4.inp @@ -28,10 +28,10 @@ &END XC &KPOINTS SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON + SYMMETRY ON WAVEFUNCTIONS COMPLEX EPS_GEO 1.e-8 - FULL_GRID ON + FULL_GRID ON VERBOSE F PARALLEL_GROUP_SIZE 0 &END KPOINTS diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp index 9f8f20f920..deb2fdad71 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF #This is B3LYP using VWN3 @@ -27,10 +27,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 0.20 &END @@ -59,5 +59,5 @@ &GLOBAL PROJECT H2O-hybrid-b3lyp_libxc # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp index 837ecfd085..8993c5b351 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp @@ -17,7 +17,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF #This is B3LYP using VWN3 @@ -28,10 +28,10 @@ &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 0.20 &END @@ -60,5 +60,5 @@ &GLOBAL PROJECT H2O-hybrid-b3lyp_libxc_uks # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp b/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp index 1023e0d52b..a77f9d3da1 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp @@ -16,20 +16,20 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF &XC DENSITY_CUTOFF 1.0e-9 DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE NEW - &XC_FUNCTIONAL + &XC_FUNCTIONAL &HYB_LDA_XC_CAM_LDA0 &END HYB_LDA_XC_CAM_LDA0 &END XC_FUNCTIONAL &HF &SCREENING - EPS_SCHWARZ 1.0E-10 + EPS_SCHWARZ 1.0E-10 &END &INTERACTION_POTENTIAL OMEGA 0.333333333333 @@ -38,7 +38,7 @@ SCALE_COULOMB 0.25 &END INTERACTION_POTENTIAL &MEMORY - MAX_MEMORY 5 + MAX_MEMORY 5 &END FRACTION 1.0 &END @@ -67,5 +67,5 @@ &GLOBAL PROJECT H2O-hybrid-cam-lda0 # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp b/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp index d510a1ad05..ae023444ae 100644 --- a/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp +++ b/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &END SCF &XC @@ -74,5 +74,5 @@ &GLOBAL PROJECT H2O-hybrid-wb97mv_libxc # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-libxc/H2O-old_interface.inp b/tests/QS/regtest-libxc/H2O-old_interface.inp index bb34d5880c..c0c1a17fb4 100644 --- a/tests/QS/regtest-libxc/H2O-old_interface.inp +++ b/tests/QS/regtest-libxc/H2O-old_interface.inp @@ -16,7 +16,7 @@ &END &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 2 &END SCF &XC @@ -55,5 +55,5 @@ &GLOBAL PROJECT H2O-old-interface # TRACE - PRINT_LEVEL MEDIUM + PRINT_LEVEL MEDIUM &END GLOBAL diff --git a/tests/QS/regtest-linearscaling/test-shrt.inp b/tests/QS/regtest-linearscaling/test-shrt.inp index 4f9d4320ea..8704eb6e93 100644 --- a/tests/QS/regtest-linearscaling/test-shrt.inp +++ b/tests/QS/regtest-linearscaling/test-shrt.inp @@ -17,8 +17,8 @@ EPS_SCF 1.0E-6 MAX_SCF 2 SCF_GUESS atomic - &OT - &END OT + &OT + &END OT &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/tests/QS/regtest-linearscaling/w3-filter-2.inp b/tests/QS/regtest-linearscaling/w3-filter-2.inp index ae9f29c8f7..ca98d8246b 100644 --- a/tests/QS/regtest-linearscaling/w3-filter-2.inp +++ b/tests/QS/regtest-linearscaling/w3-filter-2.inp @@ -26,7 +26,7 @@ &END DFT &SUBSYS &CELL - ABC 10 4 4 + ABC 10 4 4 &END CELL &COORD O 0.000000 0.000000 0.119173 diff --git a/tests/QS/regtest-linearscaling/w3-filter.inp b/tests/QS/regtest-linearscaling/w3-filter.inp index 959aef7228..f9488e7df9 100644 --- a/tests/QS/regtest-linearscaling/w3-filter.inp +++ b/tests/QS/regtest-linearscaling/w3-filter.inp @@ -24,7 +24,7 @@ &END DFT &SUBSYS &CELL - ABC 8 6 6 + ABC 8 6 6 &END CELL &COORD O 0.000000 0.000000 0.119173 @@ -58,5 +58,5 @@ STEPS 2 TIMESTEP 0.5 TEMPERATURE 300.0 - &END MD + &END MD &END diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp index 838910f01f..8959220439 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_1.inp @@ -57,14 +57,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp index 636489145f..3d8396dbbc 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_2.inp @@ -57,14 +57,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp index 6a85d17ad5..d151197b67 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_3.inp @@ -57,14 +57,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp index 992f9a5a24..3b3f50dfd8 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_4.inp @@ -52,14 +52,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp index 29866ea997..1bf3927178 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_5.inp @@ -58,14 +58,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp b/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp index 81fb9c3955..64e426d483 100644 --- a/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp +++ b/tests/QS/regtest-lrigpw-2/2H2O_dpa_6.inp @@ -53,14 +53,14 @@ H -1.55 5.46 1.53 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp index 7f271b713c..cf7f300b2a 100644 --- a/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp +++ b/tests/QS/regtest-lrigpw/H2He_tz2p_lri.inp @@ -20,7 +20,7 @@ &QS METHOD LRIGPW &LRIGPW - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &END QS &SCF @@ -52,7 +52,7 @@ He 1.212436 0.000000 0.700000 &KIND H BASIS_SET ORB adf_tz2p_basis POTENTIAL GTH-PADE-q1 - BASIS_SET LRI_AUX adf_tz2p_fit_basis + BASIS_SET LRI_AUX adf_tz2p_fit_basis &END KIND &KIND He BASIS_SET ORB adf_tz2p_basis diff --git a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp index e81251f866..8bcef8a7a4 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_lrigpw_inv_autoselect - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL @@ -22,7 +22,7 @@ &LRIGPW LRI_OVERLAP_MATRIX AUTOSELECT MAX_CONDITION_NUM 10.0 - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &END QS &SCF @@ -52,14 +52,14 @@ &END &END &KIND H - BASIS_SET ORB SZV-MOLOPT-GTH + BASIS_SET ORB SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI_SZV-GTH + BASIS_SET LRI_AUX LRI_SZV-GTH &END KIND &KIND O BASIS_SET ORB SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI_SZV-GTH + BASIS_SET LRI_AUX LRI_SZV-GTH &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp index 81e4fd6924..e596273d3c 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_molopt.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_lrigpw_molopt - RUN_TYPE ENERGY_FORCE + RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL @@ -21,7 +21,7 @@ &QS METHOD LRIGPW &LRIGPW - SHG_LRI_INTEGRALS + SHG_LRI_INTEGRALS &END &END QS &SCF @@ -51,14 +51,14 @@ H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &KIND O BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM + BASIS_SET LRI_AUX LRI-DZVP-MOLOPT-GTH-MEDIUM &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp b/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp index cc7c81c259..a699204a5d 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_ppl.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_lrigpw_molopt - RUN_TYPE ENERGY_FORCE + RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL @@ -59,7 +59,7 @@ H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END &END &KIND H - BASIS_SET ORB DZVP-MOLOPT-GTH + BASIS_SET ORB DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O diff --git a/tests/QS/regtest-lrigpw/H2O_lri_shg.inp b/tests/QS/regtest-lrigpw/H2O_lri_shg.inp index 450569e78e..57a6dbe4fe 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_shg.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_shg.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_lrigpw_shg - RUN_TYPE MD + RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL @@ -20,7 +20,7 @@ &QS METHOD LRIGPW &LRIGPW - SHG_LRI_INTEGRALS + SHG_LRI_INTEGRALS &END &END QS &SCF @@ -50,14 +50,14 @@ H -1.5526157777219627 0.4620645455670112 1.5268989388501466 &END &END &KIND H - BASIS_SET ORB ORB_SHG_TEST + BASIS_SET ORB ORB_SHG_TEST POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI_SHG_TEST + BASIS_SET LRI_AUX LRI_SHG_TEST &END KIND &KIND O BASIS_SET ORB ORB_SHG_TEST POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI_SHG_TEST + BASIS_SET LRI_AUX LRI_SHG_TEST &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp index 30ad1ebb8e..8d327ae737 100644 --- a/tests/QS/regtest-lrigpw/H2O_lri_stress.inp +++ b/tests/QS/regtest-lrigpw/H2O_lri_stress.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT stress_H2O_lrigpw - RUN_TYPE CELL_OPT + RUN_TYPE CELL_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION @@ -26,7 +26,7 @@ &QS METHOD LRIGPW &LRIGPW - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &END QS &SCF @@ -56,24 +56,24 @@ &END &END &KIND H - BASIS_SET ORB SZV-MOLOPT-GTH + BASIS_SET ORB SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q1 - BASIS_SET LRI_AUX LRI_SZV-GTH + BASIS_SET LRI_AUX LRI_SZV-GTH &END KIND &KIND O BASIS_SET ORB SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 - BASIS_SET LRI_AUX LRI_SZV-GTH + BASIS_SET LRI_AUX LRI_SZV-GTH &END KIND - &PRINT + &PRINT &KINDS BASIS_SET &END &END PRINT &END SUBSYS - &PRINT + &PRINT &STRESS_TENSOR COMPONENTS - &END + &END &END PRINT &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp index 0bc578e26f..8b4454dfab 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_diag.inp @@ -20,7 +20,7 @@ &QS METHOD LRIGPW &LRIGPW - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &END QS &SCF @@ -51,7 +51,7 @@ &KIND H BASIS_SET ORB adf_tz2p_basis POTENTIAL GTH-PADE-q1 - BASIS_SET LRI_AUX adf_tz2p_fit_basis + BASIS_SET LRI_AUX adf_tz2p_fit_basis &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp index 57056e80f4..c2953283a4 100644 --- a/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp +++ b/tests/QS/regtest-lrigpw/H2_tz2p_lri_ot.inp @@ -21,14 +21,14 @@ METHOD LRIGPW &LRIGPW LRI_OVERLAP_MATRIX PSEUDO_INVERSE_DIAG - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &END QS &SCF SCF_GUESS atomic MAX_SCF 3 EPS_SCF 1.0E-6 - &OT + &OT PRECONDITIONER NONE &END &END SCF @@ -53,7 +53,7 @@ &KIND H BASIS_SET ORB adf_tz2p_basis POTENTIAL GTH-PADE-q1 - BASIS_SET LRI_AUX adf_tz2p_fit_basis + BASIS_SET LRI_AUX adf_tz2p_fit_basis &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-lrigpw/O2_debug_ints.inp b/tests/QS/regtest-lrigpw/O2_debug_ints.inp index 5e58a078cf..2618a39eca 100644 --- a/tests/QS/regtest-lrigpw/O2_debug_ints.inp +++ b/tests/QS/regtest-lrigpw/O2_debug_ints.inp @@ -23,7 +23,7 @@ METHOD GPW &LRIGPW DEBUG_LRI_INTEGRALS - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp index 839c5ccecf..02865d7c8a 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas.inp @@ -22,7 +22,7 @@ &QS METHOD GPW &LRIGPW - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 diff --git a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp index 9cef84b88c..89f929de6b 100644 --- a/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp +++ b/tests/QS/regtest-lrigpw/O2_opt_lribas_contract.inp @@ -22,7 +22,7 @@ &QS METHOD GPW &LRIGPW - SHG_LRI_INTEGRALS .FALSE. + SHG_LRI_INTEGRALS .FALSE. &END &OPTIMIZE_LRI_BASIS ACCURACY 1.0E-10 diff --git a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp index 16654843f3..7d9e04b4fe 100644 --- a/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp +++ b/tests/QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp @@ -95,7 +95,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp index ed1a41299c..b30e47792e 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP BCH PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp index 7ccdcab95a..25c10312eb 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp index 9f642d41c9..59f3259d1a 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 @@ -54,7 +54,7 @@ &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC - &PRINT + &PRINT &ENERGY_WINDOWS &EACH MD 2 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp index e303476f26..7ff48d70e3 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 50 + MAX_ITER 50 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp index 4d241a621b..5c288af919 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp index bba0b834ff..577379d388 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp index 24bb49c7fb..8876d64da2 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-bch.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP BCH PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp index 9f4cc195aa..4f325f46d3 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp-scf-restart.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp index 552466b84d..3f168e15e2 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-rtp.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp index c4dd1a7bcf..f1928cf1c1 100644 --- a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp +++ b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp.inp @@ -6,7 +6,7 @@ CHARGE +1 &REAL_TIME_PROPAGATION DENSITY_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 MCWEENY_MAX_ITER 1 diff --git a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp index 055f20f75b..4420812fe4 100644 --- a/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp +++ b/tests/QS/regtest-ls-rtp/H2plus-ls-rtp2.inp @@ -6,7 +6,7 @@ CHARGE +1 &REAL_TIME_PROPAGATION DENSITY_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP BCH EPS_ITER 1.0E-9 MCWEENY_MAX_ITER 1 diff --git a/tests/QS/regtest-ls-rtp/emd-KG.inp b/tests/QS/regtest-ls-rtp/emd-KG.inp index 5a5424c2eb..20a0df165b 100644 --- a/tests/QS/regtest-ls-rtp/emd-KG.inp +++ b/tests/QS/regtest-ls-rtp/emd-KG.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 7 + MAX_ITER 7 MAT_EXP TAYLOR PROPAGATOR ETRS EXP_ACCURACY 1.0E-11 diff --git a/tests/QS/regtest-md-extrap/extrap-1-far.inp b/tests/QS/regtest-md-extrap/extrap-1-far.inp index de4854c79d..b8e1af23eb 100644 --- a/tests/QS/regtest-md-extrap/extrap-1-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-1-far.inp @@ -52,7 +52,7 @@ trace f 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-1.inp b/tests/QS/regtest-md-extrap/extrap-1.inp index 3186130bb4..6a87ee1717 100644 --- a/tests/QS/regtest-md-extrap/extrap-1.inp +++ b/tests/QS/regtest-md-extrap/extrap-1.inp @@ -52,7 +52,7 @@ trace f 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-10-far.inp b/tests/QS/regtest-md-extrap/extrap-10-far.inp index fb745660ea..f8dbba45e2 100644 --- a/tests/QS/regtest-md-extrap/extrap-10-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-10-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-10.inp b/tests/QS/regtest-md-extrap/extrap-10.inp index 969f61ffb2..2bdc2c8d17 100644 --- a/tests/QS/regtest-md-extrap/extrap-10.inp +++ b/tests/QS/regtest-md-extrap/extrap-10.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-2-far.inp b/tests/QS/regtest-md-extrap/extrap-2-far.inp index 14c6474a4e..2f082a958c 100644 --- a/tests/QS/regtest-md-extrap/extrap-2-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-2-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-2.inp b/tests/QS/regtest-md-extrap/extrap-2.inp index d29501f114..69c06f0eac 100644 --- a/tests/QS/regtest-md-extrap/extrap-2.inp +++ b/tests/QS/regtest-md-extrap/extrap-2.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-3-far.inp b/tests/QS/regtest-md-extrap/extrap-3-far.inp index 4fbcae5825..aced30baa2 100644 --- a/tests/QS/regtest-md-extrap/extrap-3-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-3-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-3.inp b/tests/QS/regtest-md-extrap/extrap-3.inp index e8e38b8c9b..ecb45bd224 100644 --- a/tests/QS/regtest-md-extrap/extrap-3.inp +++ b/tests/QS/regtest-md-extrap/extrap-3.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-4-far.inp b/tests/QS/regtest-md-extrap/extrap-4-far.inp index f570343ea3..478647e845 100644 --- a/tests/QS/regtest-md-extrap/extrap-4-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-4-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-4.inp b/tests/QS/regtest-md-extrap/extrap-4.inp index 069a812424..a44cf408f9 100644 --- a/tests/QS/regtest-md-extrap/extrap-4.inp +++ b/tests/QS/regtest-md-extrap/extrap-4.inp @@ -52,7 +52,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-5-far.inp b/tests/QS/regtest-md-extrap/extrap-5-far.inp index d2cc8ff355..41b076321d 100644 --- a/tests/QS/regtest-md-extrap/extrap-5-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-5-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-5.inp b/tests/QS/regtest-md-extrap/extrap-5.inp index 593c47dc3b..fe36392433 100644 --- a/tests/QS/regtest-md-extrap/extrap-5.inp +++ b/tests/QS/regtest-md-extrap/extrap-5.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-6-far.inp b/tests/QS/regtest-md-extrap/extrap-6-far.inp index aff0f4030d..31a1c14ca1 100644 --- a/tests/QS/regtest-md-extrap/extrap-6-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-6-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-6.inp b/tests/QS/regtest-md-extrap/extrap-6.inp index b58d456dd0..27caadb64d 100644 --- a/tests/QS/regtest-md-extrap/extrap-6.inp +++ b/tests/QS/regtest-md-extrap/extrap-6.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-7-far.inp b/tests/QS/regtest-md-extrap/extrap-7-far.inp index e686ea60c5..a7ddcf76ea 100644 --- a/tests/QS/regtest-md-extrap/extrap-7-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-7-far.inp @@ -52,7 +52,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-7.inp b/tests/QS/regtest-md-extrap/extrap-7.inp index 8b16493042..748b15363d 100644 --- a/tests/QS/regtest-md-extrap/extrap-7.inp +++ b/tests/QS/regtest-md-extrap/extrap-7.inp @@ -52,7 +52,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-8-far.inp b/tests/QS/regtest-md-extrap/extrap-8-far.inp index 2c789c8057..5194e70c9d 100644 --- a/tests/QS/regtest-md-extrap/extrap-8-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-8-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-8.inp b/tests/QS/regtest-md-extrap/extrap-8.inp index 9ae8d0c4b8..17c8689385 100644 --- a/tests/QS/regtest-md-extrap/extrap-8.inp +++ b/tests/QS/regtest-md-extrap/extrap-8.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-9-far.inp b/tests/QS/regtest-md-extrap/extrap-9-far.inp index 1cf3e94f81..6dc1c1f016 100644 --- a/tests/QS/regtest-md-extrap/extrap-9-far.inp +++ b/tests/QS/regtest-md-extrap/extrap-9-far.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-extrap/extrap-9.inp b/tests/QS/regtest-md-extrap/extrap-9.inp index 43827ef6e5..b5744c2069 100644 --- a/tests/QS/regtest-md-extrap/extrap-9.inp +++ b/tests/QS/regtest-md-extrap/extrap-9.inp @@ -51,7 +51,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp index 082df42938..2854ef0855 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-1.inp @@ -28,7 +28,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION @@ -70,7 +70,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp index e42420cb87..15b26cf9f3 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-2.inp @@ -28,7 +28,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION @@ -70,7 +70,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp index c8200e9978..7b919cae1b 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-3.inp @@ -33,7 +33,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION @@ -75,7 +75,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp index 2c59a68c69..d6a30d0bb9 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-4.inp @@ -28,7 +28,7 @@ &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ - LIST 1..3 + LIST 1..3 &END FIXED_ATOMS &END CONSTRAINT &END MOTION @@ -70,7 +70,7 @@ 0.2 0.0 0.0 0.2 0.0 0.0 0.2 0.0 0.0 - &END + &END &KIND H BASIS_SET dZVp-GTH POTENTIAL GTH-PADE-q1 diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp index f2ba21f461..d4c11579f6 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-5.inp @@ -34,7 +34,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp index c368abb0c1..93d610b33f 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-6.inp @@ -39,7 +39,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION diff --git a/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp b/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp index 4fb0ad63d0..d6fe6871b7 100644 --- a/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp +++ b/tests/QS/regtest-md-lgvregion/langevin_regions-7.inp @@ -39,7 +39,7 @@ # &CONSTRAINT # &FIXED_ATOMS # COMPONENTS_TO_FIX XYZ - # LIST 1 + # LIST 1 # &END FIXED_ATOMS # &END CONSTRAINT &END MOTION diff --git a/tests/QS/regtest-meta/acid_water_meta.inp b/tests/QS/regtest-meta/acid_water_meta.inp index 777385bfaa..040813434e 100644 --- a/tests/QS/regtest-meta/acid_water_meta.inp +++ b/tests/QS/regtest-meta/acid_water_meta.inp @@ -66,16 +66,16 @@ &COLVAR &ACID_HYDRONIUM_DISTANCE - HYDROGENS 2 3 5 6 10 - OXYGENS_WATER 1 4 - OXYGENS_ACID 8 9 + HYDROGENS 2 3 5 6 10 + OXYGENS_WATER 1 4 + OXYGENS_ACID 8 9 &END &END &COLVAR &ACID_HYDRONIUM_SHELL - HYDROGENS 2 3 5 6 10 - OXYGENS_WATER 1 4 - OXYGENS_ACID 8 9 + HYDROGENS 2 3 5 6 10 + OXYGENS_WATER 1 4 + OXYGENS_ACID 8 9 &END &END &END SUBSYS @@ -107,17 +107,17 @@ &METADYN DO_HILLS T NT_HILLS 1 - WW 0.1 + WW 0.1 HILL_TAIL_CUTOFF 2 - P_EXPONENT 8 - Q_EXPONENT 20 + P_EXPONENT 8 + Q_EXPONENT 20 &METAVAR COLVAR 1 SCALE 0.1 &END &METAVAR COLVAR 2 - SCALE 0.1 + SCALE 0.1 &END &END METADYN &END FREE_ENERGY diff --git a/tests/QS/regtest-mp2-1/H2O-01.inp b/tests/QS/regtest-mp2-1/H2O-01.inp index 3b6a3775bf..253ebb9926 100644 --- a/tests/QS/regtest-mp2-1/H2O-01.inp +++ b/tests/QS/regtest-mp2-1/H2O-01.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-01 PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -37,7 +37,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD DIRECT_CANONICAL + METHOD DIRECT_CANONICAL &END MP2 MEMORY 100. &END diff --git a/tests/QS/regtest-mp2-1/Li.inp b/tests/QS/regtest-mp2-1/Li.inp index 4e019ad3d2..af3b67486b 100644 --- a/tests/QS/regtest-mp2-1/Li.inp +++ b/tests/QS/regtest-mp2-1/Li.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT Li PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -39,7 +39,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD DIRECT_CANONICAL + METHOD DIRECT_CANONICAL &END MP2 MEMORY 100. &END diff --git a/tests/QS/regtest-mp2-2/H2O-02.inp b/tests/QS/regtest-mp2-2/H2O-02.inp index 8147b47c2a..9eee78fb79 100644 --- a/tests/QS/regtest-mp2-2/H2O-02.inp +++ b/tests/QS/regtest-mp2-2/H2O-02.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-01 PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -37,7 +37,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD MP2_GPW + METHOD MP2_GPW &END MP2 MEMORY 100. &INTEGRALS diff --git a/tests/QS/regtest-mp2-2/Ne2.inp b/tests/QS/regtest-mp2-2/Ne2.inp index 5e9cf452ad..9e9c976e12 100644 --- a/tests/QS/regtest-mp2-2/Ne2.inp +++ b/tests/QS/regtest-mp2-2/Ne2.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT Ne2 PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -37,7 +37,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD DIRECT_CANONICAL + METHOD DIRECT_CANONICAL &END MP2 MEMORY 1000. &INTEGRALS diff --git a/tests/QS/regtest-mp2-3/CH3_GPW.inp b/tests/QS/regtest-mp2-3/CH3_GPW.inp index 581cf633a2..bb1c76c56d 100644 --- a/tests/QS/regtest-mp2-3/CH3_GPW.inp +++ b/tests/QS/regtest-mp2-3/CH3_GPW.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT CH3_GPW PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-mp2-3/H2O-03.inp b/tests/QS/regtest-mp2-3/H2O-03.inp index d56d3dec12..800c730873 100644 --- a/tests/QS/regtest-mp2-3/H2O-03.inp +++ b/tests/QS/regtest-mp2-3/H2O-03.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-03 PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -42,7 +42,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD MP2_GPW + METHOD MP2_GPW &END MP2 MEMORY 1000. &INTEGRALS diff --git a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp index 4fe4bb7a15..68fe1882cf 100644 --- a/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp +++ b/tests/QS/regtest-mp2-4/H2O_ADMM_MP2.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_ADMM PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -71,7 +71,7 @@ &SUBSYS &CELL ! ABC [angstrom] 12 12 12 - ABC [angstrom] 5 5 5 + ABC [angstrom] 5 5 5 PERIODIC NONE &END CELL &KIND H diff --git a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp index 2fa6209c34..e4516abcfe 100644 --- a/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp +++ b/tests/QS/regtest-mp2-4/H2O_NO_HFX.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O_NO_HFX PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -31,7 +31,7 @@ &END SCF &XC ! No HFX.... yet MP2 - &XC_FUNCTIONAL + &XC_FUNCTIONAL &BECKE88 &END &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-mp2-grad/CH_dyn_screen.inp b/tests/QS/regtest-mp2-grad/CH_dyn_screen.inp index 4fa10c4838..4f34d162fd 100644 --- a/tests/QS/regtest-mp2-grad/CH_dyn_screen.inp +++ b/tests/QS/regtest-mp2-grad/CH_dyn_screen.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT CH_dyn_screen PRINT_LEVEL LOW RUN_TYPE MD @@ -18,7 +18,7 @@ &PRINT &FORCES MEDIUM &END FORCES - &END PRINT + &END PRINT &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME HFX_BASIS @@ -82,7 +82,7 @@ # -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 # 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 # 0.0 0.0 0.0 -# &END VELOCITY +# &END VELOCITY &CELL ABC [angstrom] 5.0 5.0 5.0 &END CELL diff --git a/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp b/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp index f41e707990..3ba3c4a4ce 100644 --- a/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp +++ b/tests/QS/regtest-mp2-grad/H2O_grad_gpw.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp b/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp index b39a71debb..220a74573c 100644 --- a/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp +++ b/tests/QS/regtest-mp2-grad/H2_H2_no_freeHFX.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT GRAD_H2_gpw PRINT_LEVEL LOW RUN_TYPE GEO_OPT @@ -39,7 +39,7 @@ &SCREENING EPS_SCHWARZ 1.0E-9 EPS_SCHWARZ_FORCES 1.0E-3 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp b/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp index 9d424fd925..3ba661002c 100644 --- a/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp +++ b/tests/QS/regtest-mp2-grad/MOM_MP2_geoopt.inp @@ -11,7 +11,7 @@ THRESHOLD 0.001 &END ! TRACE - ! TRACE_MASTER .FALSE. + ! TRACE_MASTER .FALSE. ! TRACE_MAX 10000 &END GLOBAL &MOTION @@ -24,7 +24,7 @@ METHOD Quickstep &DFT BASIS_SET_FILE_NAME HFX_BASIS - POTENTIAL_FILE_NAME HF_POTENTIALS + POTENTIAL_FILE_NAME HF_POTENTIALS UKS .TRUE. MULTIPLICITY 1 @@ -93,12 +93,12 @@ &END DFT &SUBSYS &COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END &CELL - ABC 6.000 6.000 6.000 + ABC 6.000 6.000 6.000 &END &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-mp2-grad/O2_dyn.inp b/tests/QS/regtest-mp2-grad/O2_dyn.inp index 0fe10d722e..48a13ac9e7 100644 --- a/tests/QS/regtest-mp2-grad/O2_dyn.inp +++ b/tests/QS/regtest-mp2-grad/O2_dyn.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT O2_dyn PRINT_LEVEL LOW &TIMINGS @@ -37,7 +37,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -70,7 +70,7 @@ &VELOCITY 0.0 0.0 0.0 0.0 0.0 0.0 - &END VELOCITY + &END VELOCITY &CELL ABC [angstrom] 6.000 6.000 6.000 !PERIODIC NONE @@ -86,7 +86,7 @@ &END &TOPOLOGY &CENTER_COORDINATES - &END + &END &END TOPOLOGY &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp b/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp index 83a21a1fa6..f08472ed88 100644 --- a/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-mp2-direct-lr.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-mp2-direct-lr PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -37,7 +37,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD DIRECT_CANONICAL + METHOD DIRECT_CANONICAL &END MP2 &INTEGRALS &INTERACTION_POTENTIAL diff --git a/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp b/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp index 0acccf6379..949ef67a42 100644 --- a/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-mp2-gpw-lr PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -37,7 +37,7 @@ &END HF &WF_CORRELATION &MP2 - METHOD MP2_GPW + METHOD MP2_GPW &END MP2 MEMORY 100. &INTEGRALS diff --git a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp index 317fd635cf..183ab02f96 100644 --- a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp +++ b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr-mme.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-ri-mp2-lr-mme PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -39,7 +39,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp index d0b969daea..070d9c4bed 100644 --- a/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp +++ b/tests/QS/regtest-mp2-lr/H2O-ri-mp2-lr.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-ri-mp2-lr PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,7 +37,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-mp2-stress/CH3_stress_an.inp b/tests/QS/regtest-mp2-stress/CH3_stress_an.inp index 5357a38ef5..f821bdc47f 100644 --- a/tests/QS/regtest-mp2-stress/CH3_stress_an.inp +++ b/tests/QS/regtest-mp2-stress/CH3_stress_an.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT CH3_stress PRINT_LEVEL LOW RUN_TYPE CELL_OPT @@ -46,7 +46,7 @@ &SCREENING EPS_SCHWARZ 1.0E-4 EPS_SCHWARZ_FORCES 1.0E-4 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED @@ -79,7 +79,7 @@ -2.5559027122990370E-04 -9.2228252501752594E-04 4.5286618039725633E-04 1.6657210614800535E-04 -8.4758917186367037E-04 -2.2362984387179316E-03 0.0 0.0 0.0 - &END VELOCITY + &END VELOCITY &CELL ABC [angstrom] 7.0 7.0 7.0 &END CELL @@ -93,7 +93,7 @@ BASIS_SET RI_AUX RI_DZVP-GTH POTENTIAL GTH-HF-q4 &END KIND - &COORD + &COORD C 0.000 0.000 0.300 H 0.000 1.173 0.000 H 0.929 -0.536 0.000 diff --git a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp index 82ef22ec72..5dc040f3c4 100644 --- a/tests/QS/regtest-mp2-stress/H2O_stress_an.inp +++ b/tests/QS/regtest-mp2-stress/H2O_stress_an.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT STRESS_RI-MP2 PRINT_LEVEL LOW RUN_TYPE CELL_OPT diff --git a/tests/QS/regtest-mp2-stress/H2_stress_num.inp b/tests/QS/regtest-mp2-stress/H2_stress_num.inp index 4896768453..8f1fc812a3 100644 --- a/tests/QS/regtest-mp2-stress/H2_stress_num.inp +++ b/tests/QS/regtest-mp2-stress/H2_stress_num.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT STRESS_NUM_RI-MP2 PRINT_LEVEL LOW RUN_TYPE CELL_OPT diff --git a/tests/QS/regtest-nmr-2/He_nmr_full.inp b/tests/QS/regtest-nmr-2/He_nmr_full.inp index 87b5b3239e..822f15aa91 100644 --- a/tests/QS/regtest-nmr-2/He_nmr_full.inp +++ b/tests/QS/regtest-nmr-2/He_nmr_full.inp @@ -39,15 +39,15 @@ ABC 4.5 4.5 10.0 &END CELL &COORD - He 0.0 0.0 0.0 - He 1.5 0.0 0.0 - He 3.0 0.0 0.0 - He 0.0 1.5 0.0 - He 1.5 1.5 0.0 - He 3.0 1.5 0.0 - He 0.0 3.0 0.0 - He 1.5 3.0 0.0 - He 3.0 3.0 0.0 + He 0.0 0.0 0.0 + He 1.5 0.0 0.0 + He 3.0 0.0 0.0 + He 0.0 1.5 0.0 + He 1.5 1.5 0.0 + He 3.0 1.5 0.0 + He 0.0 3.0 0.0 + He 1.5 3.0 0.0 + He 3.0 3.0 0.0 &END COORD &KIND He BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp index c6d0aaa5f1..bdeb33f33d 100644 --- a/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp +++ b/tests/QS/regtest-nmr-3/ch2o-nmr-nics-1.inp @@ -40,10 +40,10 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-nmr-6/h2-gapw-1.inp b/tests/QS/regtest-nmr-6/h2-gapw-1.inp index 3f4ee914d8..968e099dea 100644 --- a/tests/QS/regtest-nmr-6/h2-gapw-1.inp +++ b/tests/QS/regtest-nmr-6/h2-gapw-1.inp @@ -1,4 +1,4 @@ - + &GLOBAL PROJECT h2-gapw-1 PRINT_LEVEL LOW diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp index 2df9c00b3c..78de77b2be 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-1.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-1.inp @@ -99,7 +99,7 @@ &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC + &PERIODIC GMAX 0.1 &MULTIPOLE RCUT 15.0 @@ -108,7 +108,7 @@ &END &PRINT &PERIODIC_INFO - &END + &END &END &END QMMM &SUBSYS diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp index c6467488b5..dbd87c9a56 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-2.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-2.inp @@ -99,7 +99,7 @@ &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC + &PERIODIC GMAX 0.1 &MULTIPOLE RCUT 15.0 @@ -108,7 +108,7 @@ &END &PRINT &PERIODIC_INFO - &END + &END &END &END QMMM &SUBSYS diff --git a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp index d3f1d508a8..99910c8e83 100644 --- a/tests/QS/regtest-nmr-6/w2_qmmm-3.inp +++ b/tests/QS/regtest-nmr-6/w2_qmmm-3.inp @@ -100,7 +100,7 @@ &QM_KIND H MM_INDEX 2 3 &END QM_KIND - &PERIODIC + &PERIODIC GMAX 0.1 &MULTIPOLE RCUT 15.0 @@ -109,7 +109,7 @@ &END &PRINT &PERIODIC_INFO - &END + &END &END &END QMMM &SUBSYS diff --git a/tests/QS/regtest-nonortho/graph_b111.inp b/tests/QS/regtest-nonortho/graph_b111.inp index 3bab7d35d5..b49d16bdd3 100644 --- a/tests/QS/regtest-nonortho/graph_b111.inp +++ b/tests/QS/regtest-nonortho/graph_b111.inp @@ -26,7 +26,7 @@ CUTOFF 80 &END MGRID &QS - EPS_DEFAULT 1.0E-6 + EPS_DEFAULT 1.0E-6 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 5 &END QS diff --git a/tests/QS/regtest-nonortho/graph_b111_gapw.inp b/tests/QS/regtest-nonortho/graph_b111_gapw.inp index 5f30da931f..3163c4ca19 100644 --- a/tests/QS/regtest-nonortho/graph_b111_gapw.inp +++ b/tests/QS/regtest-nonortho/graph_b111_gapw.inp @@ -27,7 +27,7 @@ &END MGRID &QS METHOD GAPW - EPS_DEFAULT 1.0E-6 + EPS_DEFAULT 1.0E-6 EXTRAPOLATION ASPC EXTRAPOLATION_ORDER 5 &END QS diff --git a/tests/QS/regtest-nonortho/graphite2.inp b/tests/QS/regtest-nonortho/graphite2.inp index 53d01d8d89..67bbdfbaf9 100644 --- a/tests/QS/regtest-nonortho/graphite2.inp +++ b/tests/QS/regtest-nonortho/graphite2.inp @@ -57,7 +57,7 @@ C 1.22800000 -0.70898613 5.02200000 TIMESTEP 0.5 ENSEMBLE NPT_F &BAROSTAT - &END + &END &THERMOSTAT &NOSE &END diff --git a/tests/QS/regtest-optbas/H2O-ref.inp b/tests/QS/regtest-optbas/H2O-ref.inp index 2058139a74..1a8bf0b3a6 100644 --- a/tests/QS/regtest-optbas/H2O-ref.inp +++ b/tests/QS/regtest-optbas/H2O-ref.inp @@ -1,7 +1,7 @@ &FORCE_EVAL METHOD Quickstep &DFT - BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 100 diff --git a/tests/QS/regtest-optbas/opt-1.inp b/tests/QS/regtest-optbas/opt-1.inp index 707a539239..b441d843dd 100644 --- a/tests/QS/regtest-optbas/opt-1.inp +++ b/tests/QS/regtest-optbas/opt-1.inp @@ -9,35 +9,35 @@ BASIS_TEMPLATE_FILE BASIS_MOLOPT ! BASIS_WORK_FILE contains the basis set generated with the information below BASIS_WORK_FILE WORK_BASIS_STRUCTURE -! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K +! BASIS_OUTPUT_FILE contains the result basis and intermediate basis set. Can be directly used with CP2K BASIS_OUTPUT_FILE myout ! specify basis set combinations for H and O being fitted together - BASIS_COMBINATIONS 0 0 + BASIS_COMBINATIONS 0 0 BASIS_COMBINATIONS 1 1 BASIS_COMBINATIONS 2 2 ! include LOG(condition_number) in the fit - USE_CONDITION_NUMBER + USE_CONDITION_NUMBER ! specify the weights on the CN for all combinations CONDITION_WEIGHT 0.001 ! 0 0 CONDITION_WEIGHT 0.001 ! 1 1 - CONDITION_WEIGHT 0.01 ! 2 2 + CONDITION_WEIGHT 0.01 ! 2 2 ! specify the weights on the residuums for all combinations RESIDUUM_WEIGHT 100 ! 0 0 RESIDUUM_WEIGHT 10 ! 1 1 - RESIDUUM_WEIGHT 1.0 ! 2 2 + RESIDUUM_WEIGHT 1.0 ! 2 2 ! output frquency for new basis file anjd opt info WRITE_FREQUENCY 20 -! number of procs can be assigned for every calcualtion +! number of procs can be assigned for every calcualtion ! GROUP_PARTITION 4 4 2 ! information for optimization &OPTIMIZATION - MAX_FUN 35 + MAX_FUN 35 &END ! path to input files and directory for the QS calculations and the restart files &TRAINING_FILES INPUT_FILE_NAME H2O-ref.inp &END -! informations for the basis sets to be fitted. If nothing is specified basis from +! informations for the basis sets to be fitted. If nothing is specified basis from ! training input will be used &FIT_KIND H BASIS_SET TZVP-MOLOPT-GTH ! will be reference set 0 @@ -53,21 +53,21 @@ REMOVE_CONTRACTION 1 0 2 REMOVE_CONTRACTION 1 1 1 &END - &END + &END &FIT_KIND O BASIS_SET TZVP-MOLOPT-GTH ! reference set 0 INITIAL_DEGREES_OF_FREEDOM COEFFICIENTS &DERIVED_BASIS_SETS ! reference set 1 BASIS_SET_NAME DZVP-MOLOPT-GTH REMOVE_CONTRACTION 1 0 3 - REMOVE_CONTRACTION 1 1 3 + REMOVE_CONTRACTION 1 1 3 &END &DERIVED_BASIS_SETS ! reference set 2 BASIS_SET_NAME SZV-MOLOPT-GTH REFERENCE_SET 1 REMOVE_CONTRACTION 1 0 2 - REMOVE_CONTRACTION 1 1 2 - REMOVE_CONTRACTION 1 2 1 + REMOVE_CONTRACTION 1 1 2 + REMOVE_CONTRACTION 1 2 1 &END - &END + &END &END diff --git a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp index 940a53491e..8dc229f1d2 100644 --- a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp +++ b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-1.inp @@ -58,7 +58,7 @@ LOWEST_FREQUENCY 0.0 FREQUENCY 3300 ATOMS 2 3 - INITIAL_GUESS ATOMIC + INITIAL_GUESS ATOMIC EPS_NORM 1.0E-4 EPS_MAX_VAL 1.0E-5 &END diff --git a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp index 89457ef257..04d57abfbe 100644 --- a/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp +++ b/tests/QS/regtest-ot-1-vib/H2O-VIB-MS-INT-2.inp @@ -57,7 +57,7 @@ &MODE_SELECTIVE FREQUENCY 3300 ATOMS 2 3 - INITIAL_GUESS ATOMIC + INITIAL_GUESS ATOMIC EPS_NORM 1.0E-4 EPS_MAX_VAL 1.0E-5 &END diff --git a/tests/QS/regtest-ot-1-vib/dip-mixed.inp b/tests/QS/regtest-ot-1-vib/dip-mixed.inp index 35f8fc7eb8..8de201f26d 100644 --- a/tests/QS/regtest-ot-1-vib/dip-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/dip-mixed.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -83,7 +83,7 @@ FUNCTION A+B*EXP(-C*X) VARIABLES X PARAMETERS A B C - VALUES 0. 0.11 0.749685866 + VALUES 0. 0.11 0.749685866 RCUT 7. RMIN 0. RMAX 10. diff --git a/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp b/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp index 34db333fae..a78ece07b0 100644 --- a/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/vib-int-mixed.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -82,7 +82,7 @@ FUNCTION A+B*EXP(-C*X) VARIABLES X PARAMETERS A B C - VALUES 0. 0.11 0.749685866 + VALUES 0. 0.11 0.749685866 RCUT 7. RMIN 0. RMAX 10. diff --git a/tests/QS/regtest-ot-1-vib/vib-mixed.inp b/tests/QS/regtest-ot-1-vib/vib-mixed.inp index 5a9e78827f..79ad18cc8a 100644 --- a/tests/QS/regtest-ot-1-vib/vib-mixed.inp +++ b/tests/QS/regtest-ot-1-vib/vib-mixed.inp @@ -1,5 +1,5 @@ &MULTIPLE_FORCE_EVALS - FORCE_EVAL_ORDER 2 3 + FORCE_EVAL_ORDER 2 3 &END &FORCE_EVAL METHOD MIXED @@ -71,7 +71,7 @@ FUNCTION A+B*EXP(-C*X) VARIABLES X PARAMETERS A B C - VALUES 0. 0.11 0.749685866 + VALUES 0. 0.11 0.749685866 RCUT 7. RMIN 0. RMAX 10. diff --git a/tests/QS/regtest-ot-1/Ar-14.inp b/tests/QS/regtest-ot-1/Ar-14.inp index 8869f0593e..6dc64bdfed 100644 --- a/tests/QS/regtest-ot-1/Ar-14.inp +++ b/tests/QS/regtest-ot-1/Ar-14.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-ot-1/Ar-16.inp b/tests/QS/regtest-ot-1/Ar-16.inp index af83ae198d..84bb89221f 100644 --- a/tests/QS/regtest-ot-1/Ar-16.inp +++ b/tests/QS/regtest-ot-1/Ar-16.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-ot-1/Ar-18.inp b/tests/QS/regtest-ot-1/Ar-18.inp index 3abf952337..5d7647dc8f 100644 --- a/tests/QS/regtest-ot-1/Ar-18.inp +++ b/tests/QS/regtest-ot-1/Ar-18.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-ot-1/Ar-20.inp b/tests/QS/regtest-ot-1/Ar-20.inp index cf63feea03..3abbc33267 100644 --- a/tests/QS/regtest-ot-1/Ar-20.inp +++ b/tests/QS/regtest-ot-1/Ar-20.inp @@ -15,7 +15,7 @@ EPS_SCF 1.0E-6 MAX_DIIS 4 MAX_SCF 3 - + SCF_GUESS atomic &END SCF &XC diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index ddd3338e00..d6f0c269af 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -63,5 +63,5 @@ RESTART_THERMOSTAT .FALSE. RESTART_POS RESTART_RANDOMG .FALSE. - RESTART_VEL + RESTART_VEL &END diff --git a/tests/QS/regtest-ot-1/H2O-OT-6.inp b/tests/QS/regtest-ot-1/H2O-OT-6.inp index 65fe3f3460..eefa2c313e 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-6.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-6.inp @@ -17,7 +17,7 @@ SCF_GUESS ATOMIC &OT ON &END OT - NOTCONV_STOPALL + NOTCONV_STOPALL &END SCF &XC &XC_FUNCTIONAL Pade diff --git a/tests/QS/regtest-ot-2/C-sic-1.inp b/tests/QS/regtest-ot-2/C-sic-1.inp index 5913f0759d..1d9c49df08 100644 --- a/tests/QS/regtest-ot-2/C-sic-1.inp +++ b/tests/QS/regtest-ot-2/C-sic-1.inp @@ -12,7 +12,7 @@ &END QS &SCF MAX_SCF 5 - &OT + &OT ROTATION &END &END SCF diff --git a/tests/QS/regtest-ot-2/C-sic-2.inp b/tests/QS/regtest-ot-2/C-sic-2.inp index f1a0b5fd9a..a042520243 100644 --- a/tests/QS/regtest-ot-2/C-sic-2.inp +++ b/tests/QS/regtest-ot-2/C-sic-2.inp @@ -12,7 +12,7 @@ &END QS &SCF MAX_SCF 5 - &OT + &OT ROTATION &END &END SCF diff --git a/tests/QS/regtest-ot-2/C_fermi.inp b/tests/QS/regtest-ot-2/C_fermi.inp index 6be7518c16..20a59f1dfd 100644 --- a/tests/QS/regtest-ot-2/C_fermi.inp +++ b/tests/QS/regtest-ot-2/C_fermi.inp @@ -48,7 +48,7 @@ POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT + &PRINT &GRID_INFORMATION ON &END &END diff --git a/tests/QS/regtest-ot-2/C_ot.inp b/tests/QS/regtest-ot-2/C_ot.inp index 6a9718e585..8909efcf19 100644 --- a/tests/QS/regtest-ot-2/C_ot.inp +++ b/tests/QS/regtest-ot-2/C_ot.inp @@ -47,7 +47,7 @@ POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS - &PRINT + &PRINT &GRID_INFORMATION ON &END &END diff --git a/tests/QS/regtest-ot-2/H2O-1.inp b/tests/QS/regtest-ot-2/H2O-1.inp index 4d53c25b0c..8f64db95cc 100644 --- a/tests/QS/regtest-ot-2/H2O-1.inp +++ b/tests/QS/regtest-ot-2/H2O-1.inp @@ -7,13 +7,13 @@ CUTOFF 200 &END MGRID &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF MAX_SCF 1 SCF_GUESS ATOMIC - &OT + &OT &END OT &END SCF &XC diff --git a/tests/QS/regtest-ot-2/H2O-broy.inp b/tests/QS/regtest-ot-2/H2O-broy.inp index cfbf8869e2..b21192e4f1 100644 --- a/tests/QS/regtest-ot-2/H2O-broy.inp +++ b/tests/QS/regtest-ot-2/H2O-broy.inp @@ -12,7 +12,7 @@ MAX_SCF 5 SCF_GUESS ATOMIC EPS_SCF 1.0E-4 - &OT + &OT MINIMIZER BROYDEN BROYDEN_SIGMA 0.4 BROYDEN_BETA 0.7 diff --git a/tests/QS/regtest-ot-2/H2O-plan-2.inp b/tests/QS/regtest-ot-2/H2O-plan-2.inp index 7575584367..e91da7b3ff 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-2.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-2.inp @@ -12,7 +12,7 @@ MAX_SCF 5 SCF_GUESS ATOMIC EPS_SCF 1.0E-4 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT diff --git a/tests/QS/regtest-ot-2/H2O-plan-3.inp b/tests/QS/regtest-ot-2/H2O-plan-3.inp index 1c02ea81b9..b1fcb9cf1f 100644 --- a/tests/QS/regtest-ot-2/H2O-plan-3.inp +++ b/tests/QS/regtest-ot-2/H2O-plan-3.inp @@ -12,7 +12,7 @@ MAX_SCF 5 SCF_GUESS ATOMIC EPS_SCF 1.0E-4 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT diff --git a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp index 814248de3d..621be09cf0 100644 --- a/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp +++ b/tests/QS/regtest-ot-2/H2O-sic-ad-1.inp @@ -9,7 +9,7 @@ CUTOFF 200 &END MGRID &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/H2O.inp b/tests/QS/regtest-ot-2/H2O.inp index ebb5494c2d..3cdbd480ce 100644 --- a/tests/QS/regtest-ot-2/H2O.inp +++ b/tests/QS/regtest-ot-2/H2O.inp @@ -12,7 +12,7 @@ MAX_SCF 5 SCF_GUESS ATOMIC EPS_SCF 1.0E-4 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT diff --git a/tests/QS/regtest-ot-2/N3-2.inp b/tests/QS/regtest-ot-2/N3-2.inp index 955c863956..ebce9d6f42 100644 --- a/tests/QS/regtest-ot-2/N3-2.inp +++ b/tests/QS/regtest-ot-2/N3-2.inp @@ -15,7 +15,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-3.inp b/tests/QS/regtest-ot-2/N3-3.inp index 3d15ee15bd..0bc4a76f76 100644 --- a/tests/QS/regtest-ot-2/N3-3.inp +++ b/tests/QS/regtest-ot-2/N3-3.inp @@ -18,7 +18,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-4.inp b/tests/QS/regtest-ot-2/N3-4.inp index 0f7e8c9870..b50564e8e8 100644 --- a/tests/QS/regtest-ot-2/N3-4.inp +++ b/tests/QS/regtest-ot-2/N3-4.inp @@ -17,7 +17,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-5.inp b/tests/QS/regtest-ot-2/N3-5.inp index 06c49b1971..431112ce35 100644 --- a/tests/QS/regtest-ot-2/N3-5.inp +++ b/tests/QS/regtest-ot-2/N3-5.inp @@ -17,7 +17,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-6.inp b/tests/QS/regtest-ot-2/N3-6.inp index 250696450d..7f20518bdf 100644 --- a/tests/QS/regtest-ot-2/N3-6.inp +++ b/tests/QS/regtest-ot-2/N3-6.inp @@ -17,7 +17,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-7.inp b/tests/QS/regtest-ot-2/N3-7.inp index 4e9a6bd2f0..786283bbb7 100644 --- a/tests/QS/regtest-ot-2/N3-7.inp +++ b/tests/QS/regtest-ot-2/N3-7.inp @@ -17,7 +17,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-8.inp b/tests/QS/regtest-ot-2/N3-8.inp index 94cf82f08b..84c0417b4b 100644 --- a/tests/QS/regtest-ot-2/N3-8.inp +++ b/tests/QS/regtest-ot-2/N3-8.inp @@ -13,7 +13,7 @@ CUTOFF 200 &END MGRID &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot-2/N3-9.inp b/tests/QS/regtest-ot-2/N3-9.inp index 47494fb583..caa81c4f41 100644 --- a/tests/QS/regtest-ot-2/N3-9.inp +++ b/tests/QS/regtest-ot-2/N3-9.inp @@ -16,7 +16,7 @@ &END DFT_CONTROL_PARAMETERS &END PRINT &QS - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 1 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-dos-1.inp b/tests/QS/regtest-ot/H2O-geo-dos-1.inp index 91e60ea76f..d77fcca559 100644 --- a/tests/QS/regtest-ot/H2O-geo-dos-1.inp +++ b/tests/QS/regtest-ot/H2O-geo-dos-1.inp @@ -16,7 +16,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-dos-2.inp b/tests/QS/regtest-ot/H2O-geo-dos-2.inp index bd60d69b06..c8aa6a1e4c 100644 --- a/tests/QS/regtest-ot/H2O-geo-dos-2.inp +++ b/tests/QS/regtest-ot/H2O-geo-dos-2.inp @@ -17,7 +17,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp index 5a6854d8a9..584e0895b4 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-evals.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-evals.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &PRINT - &MO_CUBES + &MO_CUBES NHOMO 1 WRITE_CUBE FALSE &END @@ -14,7 +14,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp b/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp index fb1afa0610..517d6b0363 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-lumo-all.inp @@ -13,14 +13,14 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 10 - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp index e2484e86b5..85ae6d4d1e 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-mols.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-mols.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &PRINT - &MO_CUBES + &MO_CUBES NHOMO 1 WRITE_CUBE FALSE &END @@ -20,7 +20,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp index cf1e34ba8f..92abc52d26 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos-lumo-comp.inp @@ -19,14 +19,14 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 10 - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp index 7137b633b0..f09087f666 100644 --- a/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-ot-pdos.inp @@ -7,7 +7,7 @@ GEO_OPT 2 &END &LDOS - LIST 1 2 3 + LIST 1 2 3 &END &LDOS LIST 3 2 1 @@ -21,7 +21,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-pdos.inp b/tests/QS/regtest-ot/H2O-geo-pdos.inp index 1a2a887ca3..6ef2233b7e 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos.inp @@ -15,7 +15,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp index 66985eeec1..c545203a57 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp.inp @@ -19,7 +19,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp index 5334fbbb04..f2775e60e9 100644 --- a/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp +++ b/tests/QS/regtest-ot/H2O-geo-pdos_comp_list.inp @@ -33,7 +33,7 @@ &END MGRID &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp index f3505e94dc..5dac4e8908 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt-lsd.inp @@ -14,10 +14,10 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF @@ -61,4 +61,4 @@ MAX_ITER 3 &END &END - + diff --git a/tests/QS/regtest-p-efield/H2O-field-gopt.inp b/tests/QS/regtest-p-efield/H2O-field-gopt.inp index bc150b567d..6e29f5a21e 100644 --- a/tests/QS/regtest-p-efield/H2O-field-gopt.inp +++ b/tests/QS/regtest-p-efield/H2O-field-gopt.inp @@ -13,10 +13,10 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF @@ -60,4 +60,4 @@ MAX_ITER 3 &END &END - + diff --git a/tests/QS/regtest-p-efield/H2O-field-lsd.inp b/tests/QS/regtest-p-efield/H2O-field-lsd.inp index 397457361e..e9251d67c3 100644 --- a/tests/QS/regtest-p-efield/H2O-field-lsd.inp +++ b/tests/QS/regtest-p-efield/H2O-field-lsd.inp @@ -14,10 +14,10 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-p-efield/H2O-field.inp b/tests/QS/regtest-p-efield/H2O-field.inp index 3ed1646e6e..ab95a44321 100644 --- a/tests/QS/regtest-p-efield/H2O-field.inp +++ b/tests/QS/regtest-p-efield/H2O-field.inp @@ -13,10 +13,10 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS EPS_DEFAULT 1.0E-12 - EXTRAPOLATION PS + EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF diff --git a/tests/QS/regtest-p-efield/HF-dfield-debug.inp b/tests/QS/regtest-p-efield/HF-dfield-debug.inp index c41d1d792d..e09e1619f0 100644 --- a/tests/QS/regtest-p-efield/HF-dfield-debug.inp +++ b/tests/QS/regtest-p-efield/HF-dfield-debug.inp @@ -12,16 +12,16 @@ CUTOFF 300 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-dfield-gopt.inp b/tests/QS/regtest-p-efield/HF-dfield-gopt.inp index 2449a73b1d..60755fc836 100644 --- a/tests/QS/regtest-p-efield/HF-dfield-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-dfield-gopt.inp @@ -13,16 +13,16 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -43,8 +43,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-dfield.inp b/tests/QS/regtest-p-efield/HF-dfield.inp index 4e440d7800..5cb2793a2a 100644 --- a/tests/QS/regtest-p-efield/HF-dfield.inp +++ b/tests/QS/regtest-p-efield/HF-dfield.inp @@ -13,16 +13,16 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -43,8 +43,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-dfilter-debug.inp b/tests/QS/regtest-p-efield/HF-dfilter-debug.inp index 1ac4492fb7..cb1e27726d 100644 --- a/tests/QS/regtest-p-efield/HF-dfilter-debug.inp +++ b/tests/QS/regtest-p-efield/HF-dfilter-debug.inp @@ -12,17 +12,17 @@ CUTOFF 300 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD D_FILTER 1.0 0.0 0.0 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -43,8 +43,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-field-debug.inp b/tests/QS/regtest-p-efield/HF-field-debug.inp index 839210d14a..664c4c0f5a 100644 --- a/tests/QS/regtest-p-efield/HF-field-debug.inp +++ b/tests/QS/regtest-p-efield/HF-field-debug.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-field-gopt.inp b/tests/QS/regtest-p-efield/HF-field-gopt.inp index fc0dd8e065..e2eeaa9eb1 100644 --- a/tests/QS/regtest-p-efield/HF-field-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-field-gopt.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-field.inp b/tests/QS/regtest-p-efield/HF-field.inp index f4191e1ba9..000bdb7a1e 100644 --- a/tests/QS/regtest-p-efield/HF-field.inp +++ b/tests/QS/regtest-p-efield/HF-field.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-loc-field-debug.inp b/tests/QS/regtest-p-efield/HF-loc-field-debug.inp index af777c5ba3..6ea0280662 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field-debug.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field-debug.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 10 &OT MINIMIZER DIIS @@ -43,8 +43,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp b/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp index 49ca86d14a..c1a1c6eb61 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field-gopt.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-p-efield/HF-loc-field.inp b/tests/QS/regtest-p-efield/HF-loc-field.inp index fe384e4529..9939e7367e 100644 --- a/tests/QS/regtest-p-efield/HF-loc-field.inp +++ b/tests/QS/regtest-p-efield/HF-loc-field.inp @@ -13,15 +13,15 @@ NGRIDS 1 &END MGRID &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS EPS_DEFAULT 1.0E-14 &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -42,8 +42,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &KIND H BASIS_SET DZVP-GTH diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp index 287852a3dc..1469be65f3 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp @@ -49,7 +49,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_pao_fock_checkforces diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp index 6671bef76b..5cbe1d1a08 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp @@ -21,8 +21,8 @@ MAX_PAO 1 EPS_PAO 1.0E-5 PARAMETERIZATION FOCK - REGULARIZATION 1.0 ! very strong - NUM_GRADIENT_ORDER 4 + REGULARIZATION 1.0 ! very strong + NUM_GRADIENT_ORDER 4 CHECK_GRADIENT_TOL 1.0E-6 &LINE_SEARCH METHOD 3PNT diff --git a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp index 16ec476b1f..00c1e99769 100644 --- a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp @@ -22,7 +22,7 @@ MAX_PAO 1 EPS_PAO 1.0E-5 PARAMETERIZATION GTH - NUM_GRADIENT_ORDER 4 + NUM_GRADIENT_ORDER 4 CHECK_GRADIENT_TOL 1.0E-6 &LINE_SEARCH METHOD 3PNT diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp index 50ec98be78..a8e4573855 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp @@ -52,7 +52,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_pao_rotinv_checkforces diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp index 18566f32e9..77ed698f9e 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp @@ -63,7 +63,7 @@ &END SUBSYS &END FORCE_EVAL &MOTION - &MD + &MD TIMESTEP 0.1 STEPS 3 TEMPERATURE 300 diff --git a/tests/QS/regtest-pao-2/H2O_ref2.inp b/tests/QS/regtest-pao-2/H2O_ref2.inp index fe509c4a21..61cac73a8e 100644 --- a/tests/QS/regtest-pao-2/H2O_ref2.inp +++ b/tests/QS/regtest-pao-2/H2O_ref2.inp @@ -33,7 +33,7 @@ ! rotated by 42 radians :-) O 2.77080 -4.05878 4.1629480502 H 3.46436 -3.52495 4.5850871241 - H 2.33835 -3.46159 3.5277353471 + H 2.33835 -3.46159 3.5277353471 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH diff --git a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp index 394dee558f..3cef692ea1 100644 --- a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp @@ -71,7 +71,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_GP_overlap_checkforces diff --git a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp index 0477a75318..90a938677b 100644 --- a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp @@ -71,7 +71,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_GP_pot_checkforces diff --git a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp index 1826b8d7ae..b7871cf197 100644 --- a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp @@ -63,7 +63,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_GP_r12_checkforces diff --git a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp index 8d3ebb0d4f..944b7df65f 100644 --- a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp @@ -61,7 +61,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_LAZY_checkforces diff --git a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp index f8292e7a7c..37bc026afe 100644 --- a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp @@ -60,7 +60,7 @@ &END FORCE_EVAL &DEBUG DEBUG_FORCES YES - STOP_ON_MISMATCH YES + STOP_ON_MISMATCH YES &END DEBUG &GLOBAL PROJECT H2_NN_r12_checkforces diff --git a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp index a3e778beb5..6376a374ed 100644 --- a/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp +++ b/tests/QS/regtest-pexsi/rho_mixing_pexsi.inp @@ -33,7 +33,7 @@ METHOD BROYDEN_MIXING ALPHA 0.4 NBUFFER 8 - !NSKIP 2 + !NSKIP 2 !N_SIMPLE_MIX 4 &END RHO_MIXING &PEXSI @@ -54,7 +54,7 @@ MAX_SCF 50 EPS_SCF 1.0e-7 &SMEAR - METHOD FERMI_DIRAC + METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 5000. &END &MIXING @@ -89,7 +89,7 @@ POTENTIAL GTH-PBE-q4 &END &TOPOLOGY - COORD_FILE_NAME ../sample_xyz/C_8.xyz + COORD_FILE_NAME ../sample_xyz/C_8.xyz COORDINATE XYZ CONNECTIVITY OFF MULTIPLE_UNIT_CELL ${NREP} ${NREP} 1 diff --git a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp index ed4e49e4cc..51ea5badf7 100644 --- a/tests/QS/regtest-pexsi/test_entropic_pexsi.inp +++ b/tests/QS/regtest-pexsi/test_entropic_pexsi.inp @@ -1,7 +1,7 @@ &GLOBAL PROJECT test_entropic_pexsi PRINT_LEVEL MEDIUM - RUN_TYPE ENERGY + RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD QS @@ -76,7 +76,7 @@ &END &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 - COORD_FILE_NAME ../sample_xyz/SI_8.xyz + COORD_FILE_NAME ../sample_xyz/SI_8.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY diff --git a/tests/QS/regtest-pexsi/test_pexsi_md.inp b/tests/QS/regtest-pexsi/test_pexsi_md.inp index 83565e9fc7..b37db18ead 100644 --- a/tests/QS/regtest-pexsi/test_pexsi_md.inp +++ b/tests/QS/regtest-pexsi/test_pexsi_md.inp @@ -21,7 +21,7 @@ PERFORM_MU_SCAN OFF PURIFICATION_METHOD PEXSI &PEXSI - NUM_POLE 60 + NUM_POLE 60 MAX_PEXSI_ITER 3 MU_MIN_0 -0.5 MU_MAX_0 0.5 diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp index deaccfee13..24aaf819d8 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-lowdin.inp @@ -40,7 +40,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp index cc82207a95..30fb73a11a 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag-mulliken.inp @@ -40,7 +40,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-rks-diag.inp b/tests/QS/regtest-plus_u/H2O-rks-diag.inp index 9548f8670e..fcd2056010 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-diag.inp @@ -40,7 +40,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp index bd8e1d1e38..19644ecc7e 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-lowdin.inp @@ -45,7 +45,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp index 5539bcc23e..5b76f2436f 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg-mulliken.inp @@ -45,7 +45,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp index fcbd13dc08..4e1ec1e317 100644 --- a/tests/QS/regtest-plus_u/H2O-rks-otcg.inp +++ b/tests/QS/regtest-plus_u/H2O-rks-otcg.inp @@ -43,7 +43,7 @@ &PRINT &RESTART &EACH - MD 1 + MD 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp index 67b82abb47..b577336256 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-lowdin.inp @@ -46,8 +46,8 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 + &EACH + GEO_OPT 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp index 7ffce56ff2..ec57cb611d 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag-mulliken.inp @@ -46,8 +46,8 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 + &EACH + GEO_OPT 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-plus_u/H2O-uks-diag.inp b/tests/QS/regtest-plus_u/H2O-uks-diag.inp index 476a76addd..1b56248576 100644 --- a/tests/QS/regtest-plus_u/H2O-uks-diag.inp +++ b/tests/QS/regtest-plus_u/H2O-uks-diag.inp @@ -41,8 +41,8 @@ &END OUTER_SCF &PRINT &RESTART - &EACH - GEO_OPT 1 + &EACH + GEO_OPT 1 QS_SCF 30 &END ADD_LAST NUMERIC diff --git a/tests/QS/regtest-pod/ethylene-pbe-4A.inp b/tests/QS/regtest-pod/ethylene-pbe-4A.inp index 19511cb8db..e8b4afbb3a 100644 --- a/tests/QS/regtest-pod/ethylene-pbe-4A.inp +++ b/tests/QS/regtest-pod/ethylene-pbe-4A.inp @@ -27,14 +27,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 250.0 + CUTOFF 250.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0e-8 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 &END QS # SCF procedure &SCF diff --git a/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp b/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp index 58b8f34d22..0adfd1108e 100644 --- a/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp +++ b/tests/QS/regtest-pod/ethylene-pbe-4A_ot.inp @@ -27,14 +27,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 250.0 + CUTOFF 250.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0e-8 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 &END QS # SCF procedure &SCF diff --git a/tests/QS/regtest-pod/furane-pbe-4A.inp b/tests/QS/regtest-pod/furane-pbe-4A.inp index affc7026b2..99de9c1db8 100644 --- a/tests/QS/regtest-pod/furane-pbe-4A.inp +++ b/tests/QS/regtest-pod/furane-pbe-4A.inp @@ -27,14 +27,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 250.0 + CUTOFF 250.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0e-8 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 &END QS # SCF procedure &SCF diff --git a/tests/QS/regtest-pod/helium-pbe-3A.inp b/tests/QS/regtest-pod/helium-pbe-3A.inp index 86f2fecf04..059b53e473 100644 --- a/tests/QS/regtest-pod/helium-pbe-3A.inp +++ b/tests/QS/regtest-pod/helium-pbe-3A.inp @@ -28,14 +28,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 300.0 + CUTOFF 300.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0e-8 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 METHOD GAPW &END QS # SCF procedure diff --git a/tests/QS/regtest-pod/helium-pbe-4A.inp b/tests/QS/regtest-pod/helium-pbe-4A.inp index 9b722f64ba..5b8f928623 100644 --- a/tests/QS/regtest-pod/helium-pbe-4A.inp +++ b/tests/QS/regtest-pod/helium-pbe-4A.inp @@ -28,14 +28,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 300.0 + CUTOFF 300.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0E-10 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 METHOD GAPW &END QS # SCF procedure diff --git a/tests/QS/regtest-pod/helium-pbe-5A.inp b/tests/QS/regtest-pod/helium-pbe-5A.inp index f6be0bab19..8be0650f5e 100644 --- a/tests/QS/regtest-pod/helium-pbe-5A.inp +++ b/tests/QS/regtest-pod/helium-pbe-5A.inp @@ -28,14 +28,14 @@ SPIN_POLARIZED .true. # Realspace multi-grids &MGRID - CUTOFF 300.0 + CUTOFF 300.0 REL_CUTOFF 50.0 &END MGRID # QuickStep solver setting &QS EPS_DEFAULT 1.0E-10 EXTRAPOLATION ps - EXTRAPOLATION_ORDER 3 + EXTRAPOLATION_ORDER 3 METHOD GAPW &END QS # SCF procedure diff --git a/tests/QS/regtest-polar/h2o_LRraman_loc.inp b/tests/QS/regtest-polar/h2o_LRraman_loc.inp index a0a322a3c0..0a13f64404 100644 --- a/tests/QS/regtest-polar/h2o_LRraman_loc.inp +++ b/tests/QS/regtest-polar/h2o_LRraman_loc.inp @@ -11,7 +11,7 @@ CUTOFF 200 &END MGRID &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL diff --git a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp index 3ee25e6313..250ebc19a4 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_nonperiodic.inp @@ -16,7 +16,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC EPS_SCF 1.0E-6 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT @@ -77,7 +77,7 @@ H 0.8395 -1.0657 0.0000 ! restraint the value of the carbon to its DDAPC value &RESTRAINT ATOM_LIST 1 - ATOM_COEF 1.0 + ATOM_COEF 1.0 TARGET 0.569796 STRENGTH 0.0001 &END diff --git a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp index aa0f7eb176..7e28bcd572 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_periodic.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_periodic.inp @@ -16,7 +16,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC EPS_SCF 1.0E-6 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT @@ -26,7 +26,7 @@ &END XC_FUNCTIONAL &END XC &POISSON - PERIODIC XYZ + PERIODIC XYZ PSOLVER PERIODIC &END &END DFT @@ -77,7 +77,7 @@ H 0.8395 -1.0657 0.0000 ! restraint the value of the carbon to its DDAPC value &RESTRAINT ATOM_LIST 1 - ATOM_COEF 1.0 + ATOM_COEF 1.0 TARGET 0.569796 STRENGTH 0.0001 &END diff --git a/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp b/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp index a2b028b4be..deae0c3d84 100644 --- a/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp +++ b/tests/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp @@ -16,7 +16,7 @@ MAX_SCF 1 SCF_GUESS ATOMIC EPS_SCF 1.0E-6 - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 &END OT @@ -26,7 +26,7 @@ &END XC_FUNCTIONAL &END XC &POISSON - PERIODIC XYZ + PERIODIC XYZ PSOLVER PERIODIC &END &END DFT diff --git a/tests/QS/regtest-properties/resp/graphite.inp b/tests/QS/regtest-properties/resp/graphite.inp index 6877660e76..e91f3b4fea 100644 --- a/tests/QS/regtest-properties/resp/graphite.inp +++ b/tests/QS/regtest-properties/resp/graphite.inp @@ -22,7 +22,7 @@ &END XC_FUNCTIONAL &END XC &POISSON - PERIODIC XYZ + PERIODIC XYZ PSOLVER PERIODIC &END &END DFT @@ -49,12 +49,12 @@ C 4.920000 1.419800 0.000000 &END SUBSYS &PROPERTIES &RESP - STRIDE 3 + STRIDE 3 &SLAB_SAMPLING RANGE 1.0 3.0 LENGTH 1.0 - ATOM_LIST 1..8 - SURF_DIRECTION Z + ATOM_LIST 1..8 + SURF_DIRECTION Z &END &END &END diff --git a/tests/QS/regtest-properties/resp/graphite_REPEAT.inp b/tests/QS/regtest-properties/resp/graphite_REPEAT.inp index bab21bdcc9..ec6143b806 100644 --- a/tests/QS/regtest-properties/resp/graphite_REPEAT.inp +++ b/tests/QS/regtest-properties/resp/graphite_REPEAT.inp @@ -22,7 +22,7 @@ &END XC_FUNCTIONAL &END XC &POISSON - PERIODIC XYZ + PERIODIC XYZ PSOLVER PERIODIC &END &END DFT @@ -50,12 +50,12 @@ C 4.920000 1.419800 0.000000 &PROPERTIES &RESP STRIDE 3 - USE_REPEAT_METHOD + USE_REPEAT_METHOD &SLAB_SAMPLING RANGE 1.0 3.0 LENGTH 1.0 - ATOM_LIST 1..8 - SURF_DIRECTION Z + ATOM_LIST 1..8 + SURF_DIRECTION Z &END &END &END diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp index 7560397545..46020dfb30 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cuboidal.inp @@ -82,7 +82,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp index 0bac63f476..9b91236c5d 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_cylindrical.inp @@ -38,7 +38,7 @@ base_radius 3.5 apx_type INSCRIBED n_sides 6 - n_prtn 1 1 + n_prtn 1 1 thickness 0.45 smoothing_width 0.08 delta_alpha 0.12 @@ -87,7 +87,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp index ee353d7bcd..3c86cc964e 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_mixed_periodic_aa_planar.inp @@ -85,7 +85,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp index 0841ce7c4d..c61869f50e 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_x_periodic_yz.inp @@ -66,7 +66,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp index 02f4fe96ec..5084f19f39 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp @@ -39,7 +39,7 @@ base_radius 3.5 apx_type INSCRIBED n_sides 6 - n_prtn 1 1 + n_prtn 1 1 thickness 0.45 smoothing_width 0.08 delta_alpha 0.12 @@ -88,7 +88,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp index aa92cf7420..4f4c5bd61c 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_neumann_z_periodic_xy.inp @@ -66,7 +66,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp index eea3ef1dca..f7b6cf6bb0 100644 --- a/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp +++ b/tests/QS/regtest-ps-implicit-1-1/Ar_periodic.inp @@ -65,7 +65,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp index 4176bb954c..10b6495d6d 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cuboidal.inp @@ -82,7 +82,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp index eaa416e692..4550c19e00 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical.inp @@ -38,7 +38,7 @@ base_radius 3.0 apx_type CIRCUMSCRIBED n_sides 5 - n_prtn 3 1 + n_prtn 3 1 thickness 0.5 smoothing_width 0.1 delta_alpha 0.15 @@ -87,7 +87,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp index 36af3582a0..86f825cb40 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_cylindrical_yaa_zaa.inp @@ -38,7 +38,7 @@ base_radius 3.0 apx_type CIRCUMSCRIBED n_sides 7 - n_prtn 1 1 + n_prtn 1 1 thickness 0.2 smoothing_width 0.1 delta_alpha 0.10 @@ -51,7 +51,7 @@ base_radius 2.2 apx_type INSCRIBED n_sides 7 - n_prtn 1 1 + n_prtn 1 1 thickness 0.2 smoothing_width 0.1 delta_alpha 0.05 @@ -100,7 +100,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp index 2a732dbb1d..db95eb1c94 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_mixed_periodic_planar.inp @@ -35,7 +35,7 @@ A 1.1523 3.9377 1.3945 B 2.1523 5.9377 6.3945 C 5.1523 6.9377 5.3945 - n_prtn 2 1 + n_prtn 2 1 thickness 0.7 smoothing_width 0.1 &END PLANAR @@ -83,7 +83,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp index 2270276baa..9fea5a8671 100644 --- a/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp +++ b/tests/QS/regtest-ps-implicit-1-2/Ar_neumann.inp @@ -65,7 +65,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp index c892206c85..b64dfe9839 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-ns_cell.inp @@ -79,7 +79,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp index cc1266af30..1c52e593a1 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp @@ -91,7 +91,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp index 63623234cc..47553177d3 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar.inp @@ -84,7 +84,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp index 2f5e21a63b..3284bf585c 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_mixed_planar.inp @@ -35,7 +35,7 @@ A 1.1523 3.9377 1.3945 B 2.1523 5.9377 6.3945 C 5.1523 6.9377 5.3945 - n_prtn 1 1 + n_prtn 1 1 thickness 0.7 smoothing_width 0.1 &END PLANAR @@ -83,7 +83,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp b/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp index 0e3e3c4c57..ac45eab146 100644 --- a/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp +++ b/tests/QS/regtest-ps-implicit-1-3/Ar_spatial_dep_dielec.inp @@ -1,4 +1,4 @@ -# implicit Poisson solver with spatially dependent dielectric constant +# implicit Poisson solver with spatially dependent dielectric constant &GLOBAL PROJECT Ar_spatial_dep_dielec RUN_TYPE ENERGY @@ -75,7 +75,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp index 592eab059a..e33d9d6e87 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_dbl_cstr_otcg.inp @@ -1,4 +1,4 @@ -# test implicit poisson solver: dielectric = 1.0 , two parallel planar Dirichlet regions , OT CG +# test implicit poisson solver: dielectric = 1.0 , two parallel planar Dirichlet regions , OT CG &GLOBAL PROJECT H2O_dbl_cstr_otcg RUN_TYPE ENERGY @@ -89,7 +89,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp index dcf8f13a22..212af87b99 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2O_periodic.inp @@ -65,7 +65,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp index 4dd455d951..a36e2a4b6f 100644 --- a/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp +++ b/tests/QS/regtest-ps-implicit-2-1/H2plus2_implicit_md.inp @@ -2,7 +2,7 @@ PROJECT H2plus2_implicit_md RUN_TYPE MD PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL &MOTION @@ -19,7 +19,7 @@ &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS - + CHARGE +2 &POISSON @@ -79,7 +79,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp b/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp index 5af6d0831e..ec916a4aa9 100644 --- a/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp +++ b/tests/QS/regtest-ps-implicit-2-1/Hplus_dbl_cstr_md.inp @@ -2,7 +2,7 @@ PROJECT Hplus_dbl_cstr_md RUN_TYPE MD PRINT_LEVEL MEDIUM - ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW + ! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW &END GLOBAL &MOTION @@ -101,7 +101,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp index 8e7a029f09..0b881a77a3 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_aa_planar.inp @@ -84,7 +84,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp index e2f33f876a..be1c6d7421 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_mixed_periodic_planar.inp @@ -35,7 +35,7 @@ A 1.1523 3.9377 1.3945 B 2.1523 5.9377 6.3945 C 5.1523 6.9377 5.3945 - n_prtn 2 3 + n_prtn 2 3 thickness 0.7 smoothing_width 0.1 &END PLANAR @@ -83,7 +83,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp b/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp index c747712380..6f2261ed74 100644 --- a/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp +++ b/tests/QS/regtest-ps-implicit-2-2/H2O_spatial_rho_dep_dielec.inp @@ -68,7 +68,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF SCF_GUESS ATOMIC diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp index 56d6d65dee..4d5d090e46 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cuboidal.inp @@ -82,7 +82,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp index 2b0535183f..89bca084b3 100644 --- a/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp +++ b/tests/QS/regtest-ps-implicit-2-3/H2O_mixed_periodic_cylindrical.inp @@ -86,7 +86,7 @@ S_PRECONDITIONER NONE REPORT_ALL_SPARSITIES off PERFORM_MU_SCAN off - PURIFICATION_METHOD TRS4 + PURIFICATION_METHOD TRS4 &END LS_SCF &SCF @IF ${Diag} diff --git a/tests/QS/regtest-rel/Hg_rel.inp b/tests/QS/regtest-rel/Hg_rel.inp index a450d972ad..80e1137ded 100644 --- a/tests/QS/regtest-rel/Hg_rel.inp +++ b/tests/QS/regtest-rel/Hg_rel.inp @@ -48,7 +48,7 @@ &END COORD &KIND Hg POTENTIAL ALL - &POTENTIAL + &POTENTIAL 12 24 30 14 0.50000000 &END diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp index d6efcea8b7..2837e51dbf 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_laplace_MP2_CH3 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -36,12 +36,12 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION &RI_SOS_MP2 - QUADRATURE_POINTS 5 + QUADRATURE_POINTS 5 &END &INTEGRALS &WFC_GPW diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp index ca2def00e1..f9e687ea22 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_CH3_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_laplace_MP2_CH3_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -36,12 +36,12 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION &RI_SOS_MP2 - QUADRATURE_POINTS 5 + QUADRATURE_POINTS 5 &END &INTEGRALS ERI_METHOD GPW diff --git a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp index e4da0539cd..604d37260a 100644 --- a/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp +++ b/tests/QS/regtest-ri-laplace-mp2/RI_laplace_MP2_H2O.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_laplace_MP2_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,12 +37,12 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION &RI_SOS_MP2 - QUADRATURE_POINTS 5 + QUADRATURE_POINTS 5 &END &INTEGRALS ERI_METHOD GPW diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp index 7240484328..d981f0898b 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_MP2_CH3 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -36,7 +36,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp index 321f854da5..e9ccb3bc09 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_MP2_CH3 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,7 +37,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp index 895d9b30e8..3009ef2bbb 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_MP2_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,7 +37,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp index 09847241da..2bc1662c22 100644 --- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp +++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_MP2_H2O_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,7 +37,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-6 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp index 554e4ee67d..4ff01ce93a 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT opt_basis_O_auto_gen PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -45,7 +45,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp index 6839cd8aa0..8dd6296d75 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_ext_init.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT opt_basis_O_ext_init PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -45,7 +45,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp b/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp index 11516d0000..cf00ef11d3 100644 --- a/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp +++ b/tests/QS/regtest-ri-mp2/opt_basis_O_num_func.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT opt_basis_O_num_func PRINT_LEVEL LOW RUN_TYPE ENERGY @@ -45,7 +45,7 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp index f28605d7d8..6622f85362 100644 --- a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp +++ b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RPA_AXK_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp index b6d96c21fd..cd1c86f150 100644 --- a/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp +++ b/tests/QS/regtest-ri-rpa-axk/RPA_AXK_H2O_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RPA_AXK_H2O_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp b/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp index 8079ab5ba2..25008d490d 100644 --- a/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp +++ b/tests/QS/regtest-ri-rpa-rse/RI_RPA_RSE_H2_minus.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_RSE_H2_minus PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp index 54b1894be5..c70b39d745 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_CH3.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_CH3 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp index d01fdb5cb2..e79dd72966 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp index ad5d21e13f..43404354d1 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp index abf0189a60..bcad40e098 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp index f009a65603..3a3cf367b3 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp index ab78f9cd04..6e7a866367 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp index 0f2ae94170..f3e26199cc 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O_minimax PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp index 247160afbe..85cfd7f525 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT RI_RPA_H2O_svd PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp index e2df4b6c54..f34eae82ed 100644 --- a/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp +++ b/tests/QS/regtest-ri-rpa/RI_RPA_minimax_H_atom.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H_atom PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp b/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp index 7cf1874ae6..681bf36617 100644 --- a/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp +++ b/tests/QS/regtest-rma-3D/H2O_grad_gpw.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp b/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp index df46277f78..f1dcb5532c 100644 --- a/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp +++ b/tests/QS/regtest-rma-3D/OH-H2O-bsse.inp @@ -22,13 +22,13 @@ &CONFIGURATION GLB_CONF 1 1 SUB_CONF 0 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 0 &END &CONFIGURATION GLB_CONF 1 1 SUB_CONF 1 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 2 &END &END BSSE diff --git a/tests/QS/regtest-rma/H2O_grad_gpw.inp b/tests/QS/regtest-rma/H2O_grad_gpw.inp index 831ce982ed..2100a26cea 100644 --- a/tests/QS/regtest-rma/H2O_grad_gpw.inp +++ b/tests/QS/regtest-rma/H2O_grad_gpw.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT GRAD_H2O_gpw PRINT_LEVEL LOW RUN_TYPE GEO_OPT diff --git a/tests/QS/regtest-rma/OH-H2O-bsse.inp b/tests/QS/regtest-rma/OH-H2O-bsse.inp index 71df71c428..ab1c39c545 100644 --- a/tests/QS/regtest-rma/OH-H2O-bsse.inp +++ b/tests/QS/regtest-rma/OH-H2O-bsse.inp @@ -22,13 +22,13 @@ &CONFIGURATION GLB_CONF 1 1 SUB_CONF 0 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 0 &END &CONFIGURATION GLB_CONF 1 1 SUB_CONF 1 1 - CHARGE 0 + CHARGE 0 MULTIPLICITY 2 &END &END BSSE diff --git a/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp b/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp index 3e8ebb9135..3abaa47e1b 100644 --- a/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp +++ b/tests/QS/regtest-rpa-lr/H2O-rpa-axk-lr.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-rpa-axk-lr PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp b/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp index 74c9f12a26..56aaaa8107 100644 --- a/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp +++ b/tests/QS/regtest-rs-dhft/CH3-rsLDAlrMP2.inp @@ -1,5 +1,5 @@ @SET MY_OMEGA 0.5 -&GLOBAL +&GLOBAL PROJECT CH3-rsLDAlrMP2.inp PRINT_LEVEL MEDIUM RUN_TYPE ENERGY diff --git a/tests/QS/regtest-rs-dhft/H2O-srLDAlrMP2.inp b/tests/QS/regtest-rs-dhft/H2O-srLDAlrMP2.inp index 585fdfd38a..16c1e1c9b3 100644 --- a/tests/QS/regtest-rs-dhft/H2O-srLDAlrMP2.inp +++ b/tests/QS/regtest-rs-dhft/H2O-srLDAlrMP2.inp @@ -1,5 +1,5 @@ @SET MY_OMEGA 0.5 -&GLOBAL +&GLOBAL PROJECT H2O-srLDAlrMP2 PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -45,7 +45,7 @@ &END INTERACTION_POTENTIAL &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION diff --git a/tests/QS/regtest-rtp-1/H2-emd.inp b/tests/QS/regtest-rtp-1/H2-emd.inp index 93d56f6418..6462f3968e 100644 --- a/tests/QS/regtest-rtp-1/H2-emd.inp +++ b/tests/QS/regtest-rtp-1/H2-emd.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -66,7 +66,7 @@ &GLOBAL PROJECT H2-emd RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-1/H2-rtp.inp b/tests/QS/regtest-rtp-1/H2-rtp.inp index 465ca7791c..207a8745f4 100644 --- a/tests/QS/regtest-rtp-1/H2-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2-rtp.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -58,7 +58,7 @@ &GLOBAL PROJECT H2-rtp RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp index c5eab8e33e..bea436126c 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd-1.inp @@ -7,7 +7,7 @@ CHARGE +1 RESTART_FILE_NAME TEST-RESTART.wfn &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN RESTART_WFN @@ -63,7 +63,7 @@ &GLOBAL PROJECT H2plus_emd_rest RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-emd.inp b/tests/QS/regtest-rtp-1/H2plus-emd.inp index 8396508662..0e6819d44a 100644 --- a/tests/QS/regtest-rtp-1/H2plus-emd.inp +++ b/tests/QS/regtest-rtp-1/H2plus-emd.inp @@ -4,7 +4,7 @@ LSD CHARGE +1 &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -60,7 +60,7 @@ &GLOBAL PROJECT H2plus-emd RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp index f0ae45dbad..31c49589fb 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp-1.inp @@ -7,7 +7,7 @@ CHARGE +1 RESTART_FILE_NAME TEST-RESTART.wfn &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN RESTART_WFN @@ -24,7 +24,7 @@ &END &END ! &AO_MATRICES ON -! DERIVATIVES +! DERIVATIVES ! &END &MOMENTS PERIODIC F @@ -82,7 +82,7 @@ &GLOBAL PROJECT H2plus_rtp_rest RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-1/H2plus-rtp.inp b/tests/QS/regtest-rtp-1/H2plus-rtp.inp index 3b3bbb0228..9f88798b3d 100644 --- a/tests/QS/regtest-rtp-1/H2plus-rtp.inp +++ b/tests/QS/regtest-rtp-1/H2plus-rtp.inp @@ -5,7 +5,7 @@ LSD CHARGE +1 &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -22,7 +22,7 @@ &END &END ! &AO_MATRICES ON -! DERIVATIVES +! DERIVATIVES ! &END &MOMENTS PERIODIC F @@ -80,7 +80,7 @@ &GLOBAL PROJECT TEST RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp b/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp index e492ab020e..d4110d0c42 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield-custom.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -66,7 +66,7 @@ &GLOBAL PROJECT H2-emd-efield-custom RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp b/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp index 3911cd65d6..6a36b4387b 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield-ramp.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -70,7 +70,7 @@ &GLOBAL PROJECT H2-emd-efield-ramp RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd-efield.inp b/tests/QS/regtest-rtp-2/H2-emd-efield.inp index 584dcc5826..86367dc022 100644 --- a/tests/QS/regtest-rtp-2/H2-emd-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-emd-efield.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -68,7 +68,7 @@ &GLOBAL PROJECT H2-emd-efield RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_CN.inp b/tests/QS/regtest-rtp-2/H2-emd_CN.inp index 43666991c7..9353417449 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_CN.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 PROPAGATOR CN @@ -60,7 +60,7 @@ &GLOBAL PROJECT H2-emd_CN RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_EM.inp b/tests/QS/regtest-rtp-2/H2-emd_EM.inp index 451725fd85..0022c78563 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_EM.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_EM.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR PROPAGATOR EM EXP_ACCURACY 1.0E-9 @@ -69,7 +69,7 @@ &GLOBAL PROJECT H2-emd_EM RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp index a35c379f16..1688151765 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_ARNOLDI.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 10 + MAX_ITER 10 MAT_EXP ARNOLDI EXP_ACCURACY 1.0E-9 EPS_ITER 1.0E-3 @@ -65,7 +65,7 @@ &GLOBAL PROJECT H2-emd_ETRS_ARNOLDI RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp index a13c572bf1..03e56f3a12 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_ETRS_PADE.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP PADE PROPAGATOR ETRS EPS_ITER 1.0E-9 @@ -59,7 +59,7 @@ &GLOBAL PROJECT H2-emd_ETRS_PADE RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp index 63f7a2eaa3..55ee15f6f8 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart-1.inp @@ -4,7 +4,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN RT_RESTART @@ -60,7 +60,7 @@ &GLOBAL PROJECT H2_emd_rest RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-emd_restart.inp b/tests/QS/regtest-rtp-2/H2-emd_restart.inp index c800c45fb4..ea86d7c1ea 100644 --- a/tests/QS/regtest-rtp-2/H2-emd_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-emd_restart.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -66,7 +66,7 @@ &GLOBAL PROJECT H2_emd_rest RUN_TYPE EHRENFEST_DYN -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp index d658d17515..47af471b92 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp-efield.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp-efield.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -68,7 +68,7 @@ &GLOBAL PROJECT H2-rtp-efield RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp index 92d07ae733..a93bbf7a3b 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_CN.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_CN.inp @@ -3,7 +3,7 @@ &DFT &REAL_TIME_PROPAGATION MAX_ITER 5 - PROPAGATOR CN + PROPAGATOR CN EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN &END @@ -58,7 +58,7 @@ &GLOBAL PROJECT H2-rtp_CN RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp index ffca28b8fd..c602d93129 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_ARNOLDI.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP ARNOLDI EXP_ACCURACY 1.0E-9 EPS_ITER 1.0E-9 @@ -60,7 +60,7 @@ &GLOBAL PROJECT H2-rtp_ETRS_ARNOLDI RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp index 84c543952f..a533c4e182 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_ETRS_PADE.inp @@ -2,7 +2,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP PADE EPS_ITER 1.0E-9 PROPAGATOR ETRS @@ -59,7 +59,7 @@ &GLOBAL PROJECT H2-rtp_ETRS_PADE RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp index cb1b27fd2e..c31ebdfc1a 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart-1.inp @@ -4,7 +4,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN RT_RESTART @@ -60,7 +60,7 @@ &GLOBAL PROJECT H2_rtp_rest RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp index f046889857..d7ab048bc3 100644 --- a/tests/QS/regtest-rtp-2/H2-rtp_restart.inp +++ b/tests/QS/regtest-rtp-2/H2-rtp_restart.inp @@ -3,7 +3,7 @@ METHOD QUICKSTEP &DFT &REAL_TIME_PROPAGATION - MAX_ITER 5 + MAX_ITER 5 MAT_EXP TAYLOR EPS_ITER 1.0E-9 INITIAL_WFN SCF_WFN @@ -66,7 +66,7 @@ &GLOBAL PROJECT H2_rtp_rest RUN_TYPE RT_PROPAGATION -! RUN_TYPE ENERGY +! RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/QS/regtest-rtp-3/H2O-delta-01.inp b/tests/QS/regtest-rtp-3/H2O-delta-01.inp index cfce4727ea..63b4625fdf 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-01.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-01.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION + RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL diff --git a/tests/QS/regtest-rtp-3/H2O-delta-02.inp b/tests/QS/regtest-rtp-3/H2O-delta-02.inp index 7d7d8d5df8..63aa5b51b2 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-02.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-02.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION + RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL diff --git a/tests/QS/regtest-rtp-3/H2O-delta-03.inp b/tests/QS/regtest-rtp-3/H2O-delta-03.inp index a28bf2e5bf..8595a5e056 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-03.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-03.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION + RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL diff --git a/tests/QS/regtest-rtp-3/H2O-delta-04.inp b/tests/QS/regtest-rtp-3/H2O-delta-04.inp index 2b35fe8449..1f689b9954 100644 --- a/tests/QS/regtest-rtp-3/H2O-delta-04.inp +++ b/tests/QS/regtest-rtp-3/H2O-delta-04.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT H2O_rtp - RUN_TYPE RT_PROPAGATION + RUN_TYPE RT_PROPAGATION PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL diff --git a/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp b/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp index 76fafbc54f..b687e2f127 100644 --- a/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp +++ b/tests/QS/regtest-rtp-3/H2O_added_mos_emd.inp @@ -61,4 +61,4 @@ STEPS 2 TIMESTEP [au_t] 0.1 &END -&END +&END diff --git a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp index 7e1fb89ec9..17afb3770b 100644 --- a/tests/QS/regtest-rtp-3/H2O_excit_emd.inp +++ b/tests/QS/regtest-rtp-3/H2O_excit_emd.inp @@ -51,7 +51,7 @@ MD 2 &END &END - + &MO_CUBES NHOMO 4 NLUMO 4 @@ -101,4 +101,4 @@ STEPS 2 TIMESTEP [au_t] 0.1 &END -&END +&END diff --git a/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp b/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp index 72423e4204..a3b1b0a824 100644 --- a/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp +++ b/tests/QS/regtest-rtp-3/H2O_rtp_dbcsr_gemm.inp @@ -83,4 +83,4 @@ STEPS 2 TIMESTEP [au_t] 0.1 &END -&END +&END diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp index c0ef6c0374..63a8f8f039 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-0.inp @@ -32,7 +32,7 @@ &END &MOLECULAR_STATES &END - &END + &END &END &PRINT &MO_CUBES diff --git a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp index 084db1ee86..4232f90ab0 100644 --- a/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp +++ b/tests/QS/regtest-rtp-3/wfn_mix_loc-1.inp @@ -42,7 +42,7 @@ &END &MOLECULAR_STATES &END - &END + &END &END &PRINT &E_DENSITY_CUBE diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp index 1793252c5f..d2318cd012 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp @@ -115,7 +115,7 @@ &END &END PRINT &END DFT - + &SUBSYS &CELL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp index 9d3e94e203..12e05d351b 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp @@ -115,13 +115,13 @@ &END &END PRINT &END DFT - + &SUBSYS &CELL - A 12.0 0.00000 0.00000 - B 0.000 7.50000 0.00000 - C 0.000 3.75000 6.49518 + A 12.0 0.00000 0.00000 + B 0.000 7.50000 0.00000 + C 0.000 3.75000 6.49518 &END CELL &TOPOLOGY diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp index ac5b4e6583..2390a2d15b 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff.inp @@ -113,7 +113,7 @@ &END &END PRINT &END DFT - + &SUBSYS &CELL diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp index bbf6c7d8ba..58c1af48f9 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp @@ -113,13 +113,13 @@ &END &END PRINT &END DFT - + &SUBSYS &CELL - A 0.00 7.50000 0.00000 - B 0.00 3.75000 6.49518 - C 12.0 0.00000 0.00000 + A 0.00 7.50000 0.00000 + B 0.00 3.75000 6.49518 + C 12.0 0.00000 0.00000 &END CELL &TOPOLOGY diff --git a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp index ea7efd5448..b1b3a03281 100644 --- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp +++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp @@ -119,13 +119,13 @@ &END &END PRINT &END DFT - + &SUBSYS &CELL - A 12.0 0.00000 0.00000 - B 0.00 7.50000 0.00000 - C 0.00 3.75000 6.49518 + A 12.0 0.00000 0.00000 + B 0.00 7.50000 0.00000 + C 0.00 3.75000 6.49518 PERIODIC YZ &END CELL diff --git a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp index 3197b390e2..0501257a47 100644 --- a/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp +++ b/tests/QS/regtest-sos-mp2-lr/H2O-sos-mp2-lr.inp @@ -1,4 +1,4 @@ -&GLOBAL +&GLOBAL PROJECT H2O-sos-mp2-lr PRINT_LEVEL MEDIUM RUN_TYPE ENERGY @@ -37,12 +37,12 @@ FRACTION 1.0000000 &SCREENING EPS_SCHWARZ 1.0E-8 - SCREEN_ON_INITIAL_P FALSE + SCREEN_ON_INITIAL_P FALSE &END SCREENING &END HF &WF_CORRELATION &RI_SOS_MP2 - QUADRATURE_POINTS 5 + QUADRATURE_POINTS 5 &END &INTEGRALS ERI_METHOD GPW diff --git a/tests/QS/regtest-sparsity/Ar-ref-1.inp b/tests/QS/regtest-sparsity/Ar-ref-1.inp index 2507970a66..c991e88c9b 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-1.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-1.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-sparsity/Ar-ref-2.inp b/tests/QS/regtest-sparsity/Ar-ref-2.inp index de7c578712..3f932b44da 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-2.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-2.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-sparsity/Ar-ref-3.inp b/tests/QS/regtest-sparsity/Ar-ref-3.inp index 4e77e69377..b628bf6af8 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-3.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-3.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD diff --git a/tests/QS/regtest-sparsity/Ar-ref-4.inp b/tests/QS/regtest-sparsity/Ar-ref-4.inp index dbaf93d626..c6493af9c8 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-4.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-4.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD diff --git a/tests/QS/regtest-sparsity/Ar-ref-5.inp b/tests/QS/regtest-sparsity/Ar-ref-5.inp index 0bac5efd12..56a94aa334 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-5.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-5.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-sparsity/Ar-ref-6.inp b/tests/QS/regtest-sparsity/Ar-ref-6.inp index d296553743..cc3aa443b2 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-6.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-6.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-sparsity/Ar-ref-7.inp b/tests/QS/regtest-sparsity/Ar-ref-7.inp index 33550a9508..a7d02785ab 100644 --- a/tests/QS/regtest-sparsity/Ar-ref-7.inp +++ b/tests/QS/regtest-sparsity/Ar-ref-7.inp @@ -17,7 +17,7 @@ MAX_SCF 10 EPS_SCF 1.0E-6 &END - &OT + &OT &END &END SCF &XC diff --git a/tests/QS/regtest-spgr/quartz.inp b/tests/QS/regtest-spgr/quartz.inp index 82e8bf04ad..0435a75e4c 100644 --- a/tests/QS/regtest-spgr/quartz.inp +++ b/tests/QS/regtest-spgr/quartz.inp @@ -52,15 +52,15 @@ SYMMETRY MONOCLINIC_GAMMA_AB &END CELL &COORD - Si 0.469699985 0.000000000 0.000000000 - Si 0.000000018 0.469700021 0.666666696 - Si 0.530300031 0.530300048 0.333333348 - O 0.413500032 0.266900007 0.119099996 - O 0.266900018 0.413500038 0.547566700 - O 0.733100016 0.146600017 0.785766692 - O 0.586499976 0.853400010 0.214233330 - O 0.853400027 0.586500031 0.452433344 - O 0.146600008 0.733100006 0.880900004 + Si 0.469699985 0.000000000 0.000000000 + Si 0.000000018 0.469700021 0.666666696 + Si 0.530300031 0.530300048 0.333333348 + O 0.413500032 0.266900007 0.119099996 + O 0.266900018 0.413500038 0.547566700 + O 0.733100016 0.146600017 0.785766692 + O 0.586499976 0.853400010 0.214233330 + O 0.853400027 0.586500031 0.452433344 + O 0.146600008 0.733100006 0.880900004 UNIT angstrom SCALED T &END COORD diff --git a/tests/QS/regtest-stress/SiC-stress-tpss.inp b/tests/QS/regtest-stress/SiC-stress-tpss.inp index 91a150e7fa..a35c1b036c 100644 --- a/tests/QS/regtest-stress/SiC-stress-tpss.inp +++ b/tests/QS/regtest-stress/SiC-stress-tpss.inp @@ -41,7 +41,7 @@ SCF_GUESS atomic &END SCF &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &TPSS &END &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-sym-1/c_10_BaPtSb.inp b/tests/QS/regtest-sym-1/c_10_BaPtSb.inp index dbbc096279..130ba2dadd 100644 --- a/tests/QS/regtest-sym-1/c_10_BaPtSb.inp +++ b/tests/QS/regtest-sym-1/c_10_BaPtSb.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 +#BaPtSb & P-6m2 (#187) D_{3h}^1 & hP3 A 2.26750000 -3.92742521 .00000000 B 2.26750000 3.92742521 .00000000 C .00000000 .00000000 4.88400000 diff --git a/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp b/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp index 673e41a17d..5c89aa31c7 100644 --- a/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp +++ b/tests/QS/regtest-sym-1/c_10_Bi2Te3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 +#Bi_2 Te_3 & R(-3)m-D_{3d}^5 #166 & hR5 & C33 & Wyckoff, v II, pp. 29-31 A 2.19175000 -1.26540750 10.16233330 B 0.00000000 2.53081490 10.16233330 C -2.19175000 -1.26540750 10.16233330 diff --git a/tests/QS/regtest-sym-1/c_10_Fe7W6.inp b/tests/QS/regtest-sym-1/c_10_Fe7W6.inp index 04443df73f..ecea11af3b 100644 --- a/tests/QS/regtest-sym-1/c_10_Fe7W6.inp +++ b/tests/QS/regtest-sym-1/c_10_Fe7W6.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase +#Fe_7 W_6 & R(-3)m-D^5_{3d} #166 (ac^3h) & hR13 & D8_5 & mu phase A 2.37850000 -1.37322762 8.61333333 B 0.00000000 2.74645523 8.61333333 C -2.37850000 -1.37322762 8.61333333 diff --git a/tests/QS/regtest-sym-1/c_10_aB.inp b/tests/QS/regtest-sym-1/c_10_aB.inp index 48dc6d813a..77a0fa6f93 100644 --- a/tests/QS/regtest-sym-1/c_10_aB.inp +++ b/tests/QS/regtest-sym-1/c_10_aB.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 +#alpha-Boron & R(-3)m D^5_{3d} #166 & hR12 A 2.45500000 -1.41739000 4.19000000 B .00000000 2.83479000 4.19000000 C -2.45500000 -1.41739000 4.19000000 diff --git a/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp b/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp index 8b9bc8cb42..37930b95dd 100644 --- a/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp +++ b/tests/QS/regtest-sym-1/c_10_caswellsiverite.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 +#CrNaS_2 & R(-3)m (D^5_{3d}, #166) & hR4 & F5_1 A 1.75500000 -1.01324972 6.52333333 B 0.00000000 2.02649944 6.52333333 C -1.75500000 -1.01324972 6.52333333 diff --git a/tests/QS/regtest-sym-1/c_10_omega.inp b/tests/QS/regtest-sym-1/c_10_omega.inp index 37865d8a95..56e7d1095d 100644 --- a/tests/QS/regtest-sym-1/c_10_omega.inp +++ b/tests/QS/regtest-sym-1/c_10_omega.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega +#NbZr_2 & P(-3)m1 (#164) & hP3 & trigonal omega A 2.40000000 -4.15692194 .00000000 B 2.40000000 4.15692194 .00000000 C .00000000 .00000000 2.92800000 diff --git a/tests/QS/regtest-sym-1/c_13_MoNi4.inp b/tests/QS/regtest-sym-1/c_13_MoNi4.inp index 7104d446c8..63c1e33493 100644 --- a/tests/QS/regtest-sym-1/c_13_MoNi4.inp +++ b/tests/QS/regtest-sym-1/c_13_MoNi4.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV +#Mo Ni_4 & I4/m-C_{2h}^5 #87 & tI10 & D1_a & Pearson's Handbook Vol. IV A 5.72000000 0.00000000 0.00000000 B 0.00000000 5.72000000 0.00000000 C 2.86000000 2.86000000 1.78200000 diff --git a/tests/QS/regtest-sym-1/c_13_PdS.inp b/tests/QS/regtest-sym-1/c_13_PdS.inp index ce12a79e99..3ec470f967 100644 --- a/tests/QS/regtest-sym-1/c_13_PdS.inp +++ b/tests/QS/regtest-sym-1/c_13_PdS.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 +#P4_2/m-C_{4h}^2 #84 & tP16 & PdS & B34 A 6.42900000 0.00000000 0.00000000 B 0.00000000 6.42900000 0.00000000 C 0.00000000 0.00000000 6.66100000 diff --git a/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp b/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp index ddce2ccd2e..64d8cc9d20 100644 --- a/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp +++ b/tests/QS/regtest-sym-1/c_13_Te4Ti5.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys +#Te_4 Ti_5 & I4/m-C_{4h}^5 #87 (ah^2) & tI18 & Pearson Handbook IV 5321, Alloys A -5.08200000 5.08200000 1.88600000 B 5.08200000 -5.08200000 1.88600000 C 5.08200000 5.08200000 -1.88600000 diff --git a/tests/QS/regtest-sym-1/c_14_cristaobalite.inp b/tests/QS/regtest-sym-1/c_14_cristaobalite.inp index d963c8d460..44903a63be 100644 --- a/tests/QS/regtest-sym-1/c_14_cristaobalite.inp +++ b/tests/QS/regtest-sym-1/c_14_cristaobalite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 +#alpha (low) cristobalte & SiO_2 & P4_1_2_1 (#92) D^4_4 & hP12 A 4.97800000 .00000000 .00000000 B .00000000 4.97800000 .00000000 C .00000000 .00000000 6.94800000 diff --git a/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp b/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp index 27484af7ec..79afe58f6c 100644 --- a/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp +++ b/tests/QS/regtest-sym-1/c_15_chalcopyrite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 +#CuFeS_2 & Chalcopyrite & I(-4)2d #122 D^{12}_{2d} & E1_1 & tI16 A 5.28640000 .00000000 .00000000 B .00000000 5.28640000 .00000000 C 2.64320000 2.64320000 5.20510000 diff --git a/tests/QS/regtest-sym-1/c_17_Al2Cu.inp b/tests/QS/regtest-sym-1/c_17_Al2Cu.inp index 5bac4e5eb4..1d0e5040d7 100644 --- a/tests/QS/regtest-sym-1/c_17_Al2Cu.inp +++ b/tests/QS/regtest-sym-1/c_17_Al2Cu.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 +#Al_2 Cu & I4/mcm & D_{4h}^{18} & #194 & tI12 & C16 A 6.06300000 0.00000000 0.00000000 B 0.00000000 6.06300000 0.00000000 C 3.03150000 3.03150000 2.43600000 diff --git a/tests/QS/regtest-sym-1/c_17_Al3Ti.inp b/tests/QS/regtest-sym-1/c_17_Al3Ti.inp index a6b2c040c0..5b8cd07b6b 100644 --- a/tests/QS/regtest-sym-1/c_17_Al3Ti.inp +++ b/tests/QS/regtest-sym-1/c_17_Al3Ti.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 +#Al_3 Ti & I4/mmm-D_{4h}^{17} & tI8 & D0_22 & Pearson Alloys, p. 328 A 3.84800000 0.00000000 0.00000000 B 0.00000000 3.84800000 0.00000000 C 1.92400000 1.92400000 4.29800000 diff --git a/tests/QS/regtest-sym-1/c_17_AuCu.inp b/tests/QS/regtest-sym-1/c_17_AuCu.inp index 08c1b76938..2632f1d7df 100644 --- a/tests/QS/regtest-sym-1/c_17_AuCu.inp +++ b/tests/QS/regtest-sym-1/c_17_AuCu.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#AuCu & P4/mmm (#123) & tP4 & L1_0 +#AuCu & P4/mmm (#123) & tP4 & L1_0 A 1.98150000 -1.98150000 .00000000 B 1.98150000 1.98150000 .00000000 C .00000000 .00000000 3.67100000 diff --git a/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp b/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp index 046a938675..4c2773dda1 100644 --- a/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp +++ b/tests/QS/regtest-sym-1/c_17_Cu2Sb.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 +#Cu_2 Sb & P4/nmm & D_{4h}^7 & #129 & C38 & tP6 A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.99200000 0.00000000 C 0.00000000 0.00000000 6.09100000 diff --git a/tests/QS/regtest-sym-1/c_17_CuTi3.inp b/tests/QS/regtest-sym-1/c_17_CuTi3.inp index 5941ced019..6c37bb26fb 100644 --- a/tests/QS/regtest-sym-1/c_17_CuTi3.inp +++ b/tests/QS/regtest-sym-1/c_17_CuTi3.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 +#Cu Ti_3 & P4/mmm (#123) & tP4 & L6_0 A 4.15800000 .00000000 .00000000 B .00000000 4.15800000 .00000000 C .00000000 .00000000 3.59400000 diff --git a/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp b/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp index a8582b3e70..4141c0b8c7 100644 --- a/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp +++ b/tests/QS/regtest-sym-1/c_17_Ga2Hf.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Ga_2 Hf & I4_1/amd & #141 & tI24 +#Ga_2 Hf & I4_1/amd & #141 & tI24 A 4.04600000 .00000000 .00000000 B .00000000 4.04600000 .00000000 C 2.02300000 2.02300000 12.72300000 diff --git a/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp b/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp index d3108edd41..6355f7e53f 100644 --- a/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp +++ b/tests/QS/regtest-sym-1/c_17_HoCoGa5.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 +#HoCoGa5 & P4/mmm-D_{4h}^1 #123 (abci) & tI7 & Pearson's Handbook II, 2403 A 4.20700000 0.00000000 0.00000000 B 0.00000000 4.20700000 0.00000000 C 0.00000000 0.00000000 6.79500000 diff --git a/tests/QS/regtest-sym-1/c_17_In.inp b/tests/QS/regtest-sym-1/c_17_In.inp index 89d9b9e643..76d1a2117e 100644 --- a/tests/QS/regtest-sym-1/c_17_In.inp +++ b/tests/QS/regtest-sym-1/c_17_In.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 +#In & I4/mmm-D_{4h}^{17} #139 & tI2 & A6 & Pearson (Alloys) 310 A 3.25127698 0.00000000 0.00000000 B 0.00000000 3.25127698 0.00000000 C 1.62563849 1.62563849 2.47350000 diff --git a/tests/QS/regtest-sym-1/c_17_Mn12Th.inp b/tests/QS/regtest-sym-1/c_17_Mn12Th.inp index 1ac316592b..7c10ba344b 100644 --- a/tests/QS/regtest-sym-1/c_17_Mn12Th.inp +++ b/tests/QS/regtest-sym-1/c_17_Mn12Th.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b +#Mn_{12} Th & I4/mmm & D_{4h}^{17} & #139 & tI26 & D2_b A 8.74000000 0.00000000 0.00000000 B 0.00000000 8.74000000 0.00000000 C 4.37000000 4.37000000 2.47500000 diff --git a/tests/QS/regtest-sym-1/c_17_MoB.inp b/tests/QS/regtest-sym-1/c_17_MoB.inp index 3221408566..97326abe48 100644 --- a/tests/QS/regtest-sym-1/c_17_MoB.inp +++ b/tests/QS/regtest-sym-1/c_17_MoB.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 +#BMo & I4_1/amd (#141, D^{19}_{4h}) & B_g & tI16 A 3.10500000 0.00000000 0.00000000 B 0.00000000 3.10500000 0.00000000 C 1.55250000 1.55250000 8.48500000 diff --git a/tests/QS/regtest-sym-1/c_17_N2.inp b/tests/QS/regtest-sym-1/c_17_N2.inp index 844c1667db..e0f74a3bcf 100644 --- a/tests/QS/regtest-sym-1/c_17_N2.inp +++ b/tests/QS/regtest-sym-1/c_17_N2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 +#N_2 (gamma) & P4_2/mnm-D_{4h}^{14} & tP4 & Donohue, pp. 287-9 A 3.95700000 0.00000000 0.00000000 B 0.00000000 3.95700000 0.00000000 C 0.00000000 0.00000000 5.10900000 diff --git a/tests/QS/regtest-sym-1/c_17_NbNi8.inp b/tests/QS/regtest-sym-1/c_17_NbNi8.inp index 9a3ea7f93e..19face9c78 100644 --- a/tests/QS/regtest-sym-1/c_17_NbNi8.inp +++ b/tests/QS/regtest-sym-1/c_17_NbNi8.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp +#NbNi_8 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson "Metals and Alloys" pp A -3.73352380 3.73352380 1.76000000 B 3.73352380 -3.73352380 1.76000000 C 3.73352380 3.73352380 -1.76000000 diff --git a/tests/QS/regtest-sym-1/c_17_NbP.inp b/tests/QS/regtest-sym-1/c_17_NbP.inp index 77a0258e3e..f2c82d6507 100644 --- a/tests/QS/regtest-sym-1/c_17_NbP.inp +++ b/tests/QS/regtest-sym-1/c_17_NbP.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NbP & I4_1/amd (#141) & tI8 & "40" +#NbP & I4_1/amd (#141) & tI8 & "40" A 3.32500000 .00000000 .00000000 B .00000000 3.32500000 .00000000 C 1.66250000 1.66250000 5.69000000 diff --git a/tests/QS/regtest-sym-1/c_17_PbO.inp b/tests/QS/regtest-sym-1/c_17_PbO.inp index c99afb8e37..100d0b2e50 100644 --- a/tests/QS/regtest-sym-1/c_17_PbO.inp +++ b/tests/QS/regtest-sym-1/c_17_PbO.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Pb O & P4/nmm & #129 & tP4 & B10 +#Pb O & P4/nmm & #129 & tP4 & B10 A 3.99980000 .00000000 .00000000 B .00000000 3.99980000 .00000000 C .00000000 .00000000 5.06540000 diff --git a/tests/QS/regtest-sym-2/c_17_PtS.inp b/tests/QS/regtest-sym-2/c_17_PtS.inp index b0d9cd2633..3741d53638 100644 --- a/tests/QS/regtest-sym-2/c_17_PtS.inp +++ b/tests/QS/regtest-sym-2/c_17_PtS.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 +#P4_2/mmc-D_{4h}^9 #131 & tP4 & PtS & B17 A 3.47010000 0.00000000 0.00000000 B 0.00000000 3.47010000 0.00000000 C 0.00000000 0.00000000 6.10920000 diff --git a/tests/QS/regtest-sym-2/c_17_V4Zn5.inp b/tests/QS/regtest-sym-2/c_17_V4Zn5.inp index c5f23edc8a..1449d77fc5 100644 --- a/tests/QS/regtest-sym-2/c_17_V4Zn5.inp +++ b/tests/QS/regtest-sym-2/c_17_V4Zn5.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 +#V_4 Zn_5 & I4/mmm-D_{4h}^{17} #139 (ahi) & tI18 & Pearson's Handbook IV, 5354 A 8.91000000 0.00000000 0.00000000 B 0.00000000 8.91000000 0.00000000 C 4.45500000 4.45500000 1.61200000 diff --git a/tests/QS/regtest-sym-2/c_1_FeS2.inp b/tests/QS/regtest-sym-2/c_1_FeS2.inp index 70e32b62e2..fe76b7a6a5 100644 --- a/tests/QS/regtest-sym-2/c_1_FeS2.inp +++ b/tests/QS/regtest-sym-2/c_1_FeS2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#FeS_2 & P1 (#1, C^1_1) & aP12 +#FeS_2 & P1 (#1, C^1_1) & aP12 A 5.41700000 0.00000000 0.00000000 B 0.00000000 5.41700000 0.00000000 C 0.00000000 0.00000000 5.41700000 diff --git a/tests/QS/regtest-sym-2/c_21_bainite.inp b/tests/QS/regtest-sym-2/c_21_bainite.inp index 8ce5a536f6..0509910888 100644 --- a/tests/QS/regtest-sym-2/c_21_bainite.inp +++ b/tests/QS/regtest-sym-2/c_21_bainite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 +#Bainite (Fe_3C) & P6_322 & #182 D_6^6 & hP8 A 2.38350000 -4.12834310 0.00000000 B 2.38350000 4.12834310 0.00000000 C 0.00000000 0.00000000 4.35400000 diff --git a/tests/QS/regtest-sym-2/c_22_Al5C3N.inp b/tests/QS/regtest-sym-2/c_22_Al5C3N.inp index 9fafeaa88f..fe2034ad45 100644 --- a/tests/QS/regtest-sym-2/c_22_Al5C3N.inp +++ b/tests/QS/regtest-sym-2/c_22_Al5C3N.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 +#Al_5 C_3 N & E9_4 & P6_3mc-C_{6v}^4 #186 & cP18 & Strukturbericht III pp. 73-4 A 1.64000000 -2.84056332 0.00000000 B 1.64000000 2.84056332 0.00000000 C 0.00000000 0.00000000 21.55000000 diff --git a/tests/QS/regtest-sym-2/c_23_calcite.inp b/tests/QS/regtest-sym-2/c_23_calcite.inp index 145b23f1ef..6735dbd521 100644 --- a/tests/QS/regtest-sym-2/c_23_calcite.inp +++ b/tests/QS/regtest-sym-2/c_23_calcite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice +#CaCO_3 & R(-3)c [D^6_{3d}] (#167) & hR10 & calcite & Rhombohedral Lattice A 2.87538675 .00000000 5.67289618 B -1.43769337 2.49015797 5.67289618 C -1.43769337 -2.49015797 5.67289618 diff --git a/tests/QS/regtest-sym-2/c_24_AsTi.inp b/tests/QS/regtest-sym-2/c_24_AsTi.inp index f023b5e0ed..b8b41c2052 100644 --- a/tests/QS/regtest-sym-2/c_24_AsTi.inp +++ b/tests/QS/regtest-sym-2/c_24_AsTi.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 +#AsTi & P6_3/mmc-D_{6h}^4 #194 & hP8 & B_i & Wyckoff Vol I, 148 A 1.82100000 -3.15406452 0.00000000 B 1.82100000 3.15406452 0.00000000 C 0.00000000 0.00000000 12.06400000 diff --git a/tests/QS/regtest-sym-2/c_24_BNk.inp b/tests/QS/regtest-sym-2/c_24_BNk.inp index 5aee1a329a..24a84c592f 100644 --- a/tests/QS/regtest-sym-2/c_24_BNk.inp +++ b/tests/QS/regtest-sym-2/c_24_BNk.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 +#BN & P6_3/mmc & D_{6h}^4 & #194 & B_k & hP4 A 1.25200000 -2.16852761 0.00000000 B 1.25200000 2.16852761 0.00000000 C 0.00000000 0.00000000 6.66120000 diff --git a/tests/QS/regtest-sym-2/c_24_CaCu5.inp b/tests/QS/regtest-sym-2/c_24_CaCu5.inp index 4b473ceeb8..075fa62cfa 100644 --- a/tests/QS/regtest-sym-2/c_24_CaCu5.inp +++ b/tests/QS/regtest-sym-2/c_24_CaCu5.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d +#CaCu_5 & P6/mmm (#191) D_{6h}^1 & hR6 & D2_d A 2.54100000 -4.40114110 0.00000000 B 2.54100000 4.40114110 0.00000000 C 0.00000000 0.00000000 4.07800000 diff --git a/tests/QS/regtest-sym-2/c_24_InNi2.inp b/tests/QS/regtest-sym-2/c_24_InNi2.inp index 03cd781ef3..4c0968af9a 100644 --- a/tests/QS/regtest-sym-2/c_24_InNi2.inp +++ b/tests/QS/regtest-sym-2/c_24_InNi2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 +#InNi_2 & P6_3/mmc-D_{6h}^4 #194 & hP6 & B8_2 & Pearson, Alloys, p. 530 A 2.08950000 -3.61912016 0.00000000 B 2.08950000 3.61912016 0.00000000 C 0.00000000 0.00000000 5.13100000 diff --git a/tests/QS/regtest-sym-2/c_24_MoS2.inp b/tests/QS/regtest-sym-2/c_24_MoS2.inp index bec222aa4d..867ebddaea 100644 --- a/tests/QS/regtest-sym-2/c_24_MoS2.inp +++ b/tests/QS/regtest-sym-2/c_24_MoS2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook +#MoS_2 & C7 & hP6 & P6_3/mmc-D_{6h}^4 #194 & Pearson's Handbook A 1.58000000 -2.73664028 0.00000000 B 1.58000000 2.73664028 0.00000000 C 0.00000000 0.00000000 12.29000000 diff --git a/tests/QS/regtest-sym-2/c_24_Na3As.inp b/tests/QS/regtest-sym-2/c_24_Na3As.inp index ec17e433fa..6e289abaaf 100644 --- a/tests/QS/regtest-sym-2/c_24_Na3As.inp +++ b/tests/QS/regtest-sym-2/c_24_Na3As.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 +#Na_3 As & P6_3/mmc & #194 & hcp & hP8 & D0_18 A 2.54400000 -4.40633725 .00000000 B 2.54400000 4.40633725 .00000000 C .00000000 .00000000 8.98200000 diff --git a/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp b/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp index 88fdc2cbac..b1bae0d6a2 100644 --- a/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp +++ b/tests/QS/regtest-sym-2/c_24_Ni3Sn.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 +#Ni_3 Sn & P6_3/mmc & #194 & hcp & hP8 & D0_19 A 2.63750000 -4.56828400 .00000000 B 2.63750000 4.56828400 .00000000 C .00000000 .00000000 4.23400000 diff --git a/tests/QS/regtest-sym-2/c_24_NiAs.inp b/tests/QS/regtest-sym-2/c_24_NiAs.inp index e3335f21b2..471750ee6d 100644 --- a/tests/QS/regtest-sym-2/c_24_NiAs.inp +++ b/tests/QS/regtest-sym-2/c_24_NiAs.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 +#AsNi & P6_3/mmc-D_{6h}^4 #194 & hP4 & B8_2 & Pearson, Alloys, p. 452 A 1.80950000 -3.13414594 0.00000000 B 1.80950000 3.13414594 0.00000000 C 0.00000000 0.00000000 5.03400000 diff --git a/tests/QS/regtest-sym-2/c_24_W2B5.inp b/tests/QS/regtest-sym-2/c_24_W2B5.inp index 5f2e3c3f46..2c3625a569 100644 --- a/tests/QS/regtest-sym-2/c_24_W2B5.inp +++ b/tests/QS/regtest-sym-2/c_24_W2B5.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 +#W_2 B_5 & P6_3/mmc-D_{6h}^4 #194 & D8_h & hP14 & Wyckoff, Vol. II, pp. 188-9 A 1.49100000 -2.58248775 0.00000000 B 1.49100000 2.58248775 0.00000000 C 0.00000000 0.00000000 13.87000000 diff --git a/tests/QS/regtest-sym-2/c_24_hcpA3.inp b/tests/QS/regtest-sym-2/c_24_hcpA3.inp index a62a968eb8..862815db35 100644 --- a/tests/QS/regtest-sym-2/c_24_hcpA3.inp +++ b/tests/QS/regtest-sym-2/c_24_hcpA3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 +#Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77 A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 5.21000000 diff --git a/tests/QS/regtest-sym-2/c_24_lavesC36.inp b/tests/QS/regtest-sym-2/c_24_lavesC36.inp index 6593937082..81e257646d 100644 --- a/tests/QS/regtest-sym-2/c_24_lavesC36.inp +++ b/tests/QS/regtest-sym-2/c_24_lavesC36.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 +#Mg Ni_2 & P6_3/mmc-D_{6h}^4 #194 & hP24 & C36 & Laves & Pearson, Alloys, p 660 A 2.40750000 -4.16991232 0.00000000 B 2.40750000 4.16991232 0.00000000 C 0.00000000 0.00000000 15.80000000 diff --git a/tests/QS/regtest-sym-2/c_24_londsalite.inp b/tests/QS/regtest-sym-2/c_24_londsalite.inp index 34c1637c7d..27dbe8a4cc 100644 --- a/tests/QS/regtest-sym-2/c_24_londsalite.inp +++ b/tests/QS/regtest-sym-2/c_24_londsalite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 +#Hexagonal Diamond & C & P6_3/mmc #194 D_{6h}^4 & hP4 A 1.26218560 -2.18616960 0.00000000 B 1.26218560 2.18616960 0.00000000 C 0.00000000 0.00000000 4.12228092 diff --git a/tests/QS/regtest-sym-2/c_24_sHex.inp b/tests/QS/regtest-sym-2/c_24_sHex.inp index 2c1402ea62..61de740a55 100644 --- a/tests/QS/regtest-sym-2/c_24_sHex.inp +++ b/tests/QS/regtest-sym-2/c_24_sHex.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 +#Au for HgSn_{6-10} & P6/mmm (#191) D^1_{6h} & hP1 & A_f & Pearson Alloys p 478 A 1.60500000 -2.77994155 0.00000000 B 1.60500000 2.77994155 0.00000000 C 0.00000000 0.00000000 2.99000000 diff --git a/tests/QS/regtest-sym-2/c_24_tridymite.inp b/tests/QS/regtest-sym-2/c_24_tridymite.inp index a90cd02d31..10f777ceca 100644 --- a/tests/QS/regtest-sym-2/c_24_tridymite.inp +++ b/tests/QS/regtest-sym-2/c_24_tridymite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 +#beta Tridymite (SiO_2) & P6_3/mmc (#194, D^4_{6h}) & hP12 A 2.52600000 -4.37516034 .00000000 B 2.52600000 4.37516034 .00000000 C .00000000 .00000000 8.27000000 diff --git a/tests/QS/regtest-sym-2/c_25_AlPS4.inp b/tests/QS/regtest-sym-2/c_25_AlPS4.inp index 1076757216..c0f9ad05f1 100644 --- a/tests/QS/regtest-sym-2/c_25_AlPS4.inp +++ b/tests/QS/regtest-sym-2/c_25_AlPS4.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook +#Al P S_4 & P222 & D_2^1 & #16 & oP12 & Pearson's Handbook A 5.61000000 0.00000000 0.00000000 B 0.00000000 5.67000000 0.00000000 C 0.00000000 0.00000000 9.05000000 diff --git a/tests/QS/regtest-sym-2/c_27_C3Cr7.inp b/tests/QS/regtest-sym-2/c_27_C3Cr7.inp index a6f68d830c..308c316497 100644 --- a/tests/QS/regtest-sym-2/c_27_C3Cr7.inp +++ b/tests/QS/regtest-sym-2/c_27_C3Cr7.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 +#C_3 Cr_7 & Pnma (#62) & oP40 & D10_1 A 4.52600000 .00000000 .00000000 B .00000000 7.01000000 .00000000 C .00000000 .00000000 12.14200000 diff --git a/tests/QS/regtest-sym-2/c_27_CaCl2.inp b/tests/QS/regtest-sym-2/c_27_CaCl2.inp index b5c03d613c..28663c03eb 100644 --- a/tests/QS/regtest-sym-2/c_27_CaCl2.inp +++ b/tests/QS/regtest-sym-2/c_27_CaCl2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 +#CaCl_2 & C35 & oP6 & Pnnm-D_{2h}^{12} #58 & Strukturbereicht III, p. 30 A 6.24000000 0.00000000 0.00000000 B 0.00000000 6.43000000 0.00000000 C 0.00000000 0.00000000 4.20000000 diff --git a/tests/QS/regtest-sym-2/c_27_aIrV.inp b/tests/QS/regtest-sym-2/c_27_aIrV.inp index 11c681204e..14defd7402 100644 --- a/tests/QS/regtest-sym-2/c_27_aIrV.inp +++ b/tests/QS/regtest-sym-2/c_27_aIrV.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys +#alpha IrV & Cmmm-D_{2h}^{19} #65 (jg) & oC8 & Pearson Handbook IV 4139, Alloys A 2.89550000 -3.37800000 0.00000000 B 2.89550000 3.37800000 0.00000000 C 0.00000000 0.00000000 2.79600000 diff --git a/tests/QS/regtest-sym-2/c_27_bP.inp b/tests/QS/regtest-sym-2/c_27_bP.inp index ba3a26cab5..31275fd980 100644 --- a/tests/QS/regtest-sym-2/c_27_bP.inp +++ b/tests/QS/regtest-sym-2/c_27_bP.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 +#P (black) & Cmca-D_{2h}^{18} #64 & oC8 & A17 & Pearson, Alloys, p 779 A 1.65700000 -5.24000000 0.00000000 B 1.65700000 5.24000000 0.00000000 C 0.00000000 0.00000000 4.37600000 diff --git a/tests/QS/regtest-sym-3/c_27_CdSb.inp b/tests/QS/regtest-sym-3/c_27_CdSb.inp index 782b815058..9ae9d8b184 100644 --- a/tests/QS/regtest-sym-3/c_27_CdSb.inp +++ b/tests/QS/regtest-sym-3/c_27_CdSb.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries +#CdSb & Pbca (#61, D^{15}_{2h}) & B_e & oP16 & H to show boundaries A 6.46900000 0.00000000 0.00000000 B 0.00000000 8.25100000 0.00000000 C 0.00000000 0.00000000 8.52200000 diff --git a/tests/QS/regtest-sym-3/c_27_Co2Si.inp b/tests/QS/regtest-sym-3/c_27_Co2Si.inp index ba7e066d30..edc59422b8 100644 --- a/tests/QS/regtest-sym-3/c_27_Co2Si.inp +++ b/tests/QS/regtest-sym-3/c_27_Co2Si.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 +#Co_2 Si & Pnma & D_{2h}^{16} & #62 & C37 & oP12 A 3.99200000 0.00000000 0.00000000 B 0.00000000 3.65000000 0.00000000 C 0.00000000 0.00000000 6.09100000 diff --git a/tests/QS/regtest-sym-3/c_27_CrB.inp b/tests/QS/regtest-sym-3/c_27_CrB.inp index bf2e2b8b00..9a5d893597 100644 --- a/tests/QS/regtest-sym-3/c_27_CrB.inp +++ b/tests/QS/regtest-sym-3/c_27_CrB.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 +#CrB & Cmmm - D_{2h}^{17} #63 (c^2) & oC8 & B33 A 1.48450000 -3.92900000 0.00000000 B 1.48450000 3.92900000 0.00000000 C 0.00000000 0.00000000 2.93200000 diff --git a/tests/QS/regtest-sym-3/c_27_CuSbS2.inp b/tests/QS/regtest-sym-3/c_27_CuSbS2.inp index 68c3602350..af06bb6b46 100644 --- a/tests/QS/regtest-sym-3/c_27_CuSbS2.inp +++ b/tests/QS/regtest-sym-3/c_27_CuSbS2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 +#CuSbS_2 & F5_6 & oP16 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 75 A 6.00000000 0.00000000 0.00000000 B 0.00000000 3.78000000 0.00000000 C 0.00000000 0.00000000 14.45000000 diff --git a/tests/QS/regtest-sym-3/c_27_Fe2C.inp b/tests/QS/regtest-sym-3/c_27_Fe2C.inp index 1b03023168..2333240dd4 100644 --- a/tests/QS/regtest-sym-3/c_27_Fe2C.inp +++ b/tests/QS/regtest-sym-3/c_27_Fe2C.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Fe_2 C & Pnnm (#58) & oP6 +#Fe_2 C & Pnnm (#58) & oP6 A 4.70400000 .00000000 .00000000 B .00000000 4.31800000 .00000000 C .00000000 .00000000 2.83000000 diff --git a/tests/QS/regtest-sym-3/c_27_FeB.inp b/tests/QS/regtest-sym-3/c_27_FeB.inp index f5ee27aea9..99a0bb4f19 100644 --- a/tests/QS/regtest-sym-3/c_27_FeB.inp +++ b/tests/QS/regtest-sym-3/c_27_FeB.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#B27 & FeB & oP8 & Pnma (#62) +#B27 & FeB & oP8 & Pnma (#62) A 5.49500000 .00000000 .00000000 B .00000000 2.94600000 .00000000 C .00000000 .00000000 4.05300000 diff --git a/tests/QS/regtest-sym-3/c_27_FeS2.inp b/tests/QS/regtest-sym-3/c_27_FeS2.inp index 46a6d4bdfd..93dab090d7 100644 --- a/tests/QS/regtest-sym-3/c_27_FeS2.inp +++ b/tests/QS/regtest-sym-3/c_27_FeS2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite +#Fe S_2 & P4/nnm & D_{2h}^{12} & #58 & C18 & oP6 & Marcasite A 4.43600000 0.00000000 0.00000000 B 0.00000000 5.41400000 0.00000000 C 0.00000000 0.00000000 3.38100000 diff --git a/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp b/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp index e7e7e763b4..447e1ceabe 100644 --- a/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp +++ b/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Ga_3 Pt_5 & Cmmm & #65 oC16 +#Ga_3 Pt_5 & Cmmm & #65 oC16 A 3.72000000 -3.34000000 .00000000 B 3.72000000 3.34000000 .00000000 C .00000000 .00000000 3.72000000 diff --git a/tests/QS/regtest-sym-3/c_27_HgCl2.inp b/tests/QS/regtest-sym-3/c_27_HgCl2.inp index 6111e68398..4c7598aee3 100644 --- a/tests/QS/regtest-sym-3/c_27_HgCl2.inp +++ b/tests/QS/regtest-sym-3/c_27_HgCl2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 +#HgCl_2 & C25 & oP12 & Pnma-D_{2h}^{16} #62 & Strukturbereicht II, p. 19 A 12.66700000 0.00000000 0.00000000 B 0.00000000 4.30700000 0.00000000 C 0.00000000 0.00000000 5.93600000 diff --git a/tests/QS/regtest-sym-3/c_27_I2.inp b/tests/QS/regtest-sym-3/c_27_I2.inp index f7b5d4bd94..82f1c8ea67 100644 --- a/tests/QS/regtest-sym-3/c_27_I2.inp +++ b/tests/QS/regtest-sym-3/c_27_I2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 +#I_2 & Cmca & #64 & D^{18}_{2h} & oC8 & A14 A 3.62500000 -2.39500000 .00000000 B 3.62500000 2.39500000 .00000000 C .00000000 .00000000 9.78000000 diff --git a/tests/QS/regtest-sym-3/c_27_MnP.inp b/tests/QS/regtest-sym-3/c_27_MnP.inp index 02a084228e..2274f4b4fc 100644 --- a/tests/QS/regtest-sym-3/c_27_MnP.inp +++ b/tests/QS/regtest-sym-3/c_27_MnP.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 +#MnP & Pnma-D_{2h}^{16} #62 & B31 & oP8 & Pearson's Handbook Vol. IV 4347 A 5.26010000 0.00000000 0.00000000 B 0.00000000 3.17410000 0.00000000 C 0.00000000 0.00000000 5.91930000 diff --git a/tests/QS/regtest-sym-3/c_27_Sb2S3.inp b/tests/QS/regtest-sym-3/c_27_Sb2S3.inp index ab401525cf..5098c3838b 100644 --- a/tests/QS/regtest-sym-3/c_27_Sb2S3.inp +++ b/tests/QS/regtest-sym-3/c_27_Sb2S3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 +#Sb_2 S_3 & D5_8 & oP20 & Pnma-D_{2h}^{16} #62 & Strukturbereicht III, p. 49 A 11.28000000 0.00000000 0.00000000 B 0.00000000 3.83000000 0.00000000 C 0.00000000 0.00000000 11.20000000 diff --git a/tests/QS/regtest-sym-3/c_27_TlF.inp b/tests/QS/regtest-sym-3/c_27_TlF.inp index d9e0c78115..0768a6658c 100644 --- a/tests/QS/regtest-sym-3/c_27_TlF.inp +++ b/tests/QS/regtest-sym-3/c_27_TlF.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) +#B24 & FTl & oF8 & Fmmm - D_{2h}^{23} (#69) A 0.00000000 2.74750000 3.04000000 B 2.59000000 0.00000000 3.04000000 C 2.59000000 2.74750000 0.00000000 diff --git a/tests/QS/regtest-sym-3/c_28_CuPt.inp b/tests/QS/regtest-sym-3/c_28_CuPt.inp index b0644daa32..9f42841c38 100644 --- a/tests/QS/regtest-sym-3/c_28_CuPt.inp +++ b/tests/QS/regtest-sym-3/c_28_CuPt.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#CuPt & R(-3)m (#167) & hR32 & L1_1 +#CuPt & R(-3)m (#167) & hR32 & L1_1 A 3.70000000 1.80000000 1.80000000 B 1.80000000 3.70000000 1.80000000 C 1.80000000 1.80000000 3.70000000 diff --git a/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp b/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp index 5431f5a7dd..3472e12f59 100644 --- a/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp +++ b/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook +#Ga_4 Ni & I23-T^3 #197 & cI40 & Pearson's Handbook A -4.21475000 4.21475000 4.21475000 B 4.21475000 -4.21475000 4.21475000 C 4.21475000 4.21475000 -4.21475000 diff --git a/tests/QS/regtest-sym-3/c_28_NH3.inp b/tests/QS/regtest-sym-3/c_28_NH3.inp index 0c97b2d4c8..942890a864 100644 --- a/tests/QS/regtest-sym-3/c_28_NH3.inp +++ b/tests/QS/regtest-sym-3/c_28_NH3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 +#NH_3 & P 2_1 3-T^4 #198 & cP16 & ND_3 data from Wyckoff Vol II. pp. 117-9 A 5.09100000 0.00000000 0.00000000 B 0.00000000 5.09100000 0.00000000 C 0.00000000 0.00000000 5.09100000 diff --git a/tests/QS/regtest-sym-3/c_28_NiSSb.inp b/tests/QS/regtest-sym-3/c_28_NiSSb.inp index 796c43c377..6a105252e8 100644 --- a/tests/QS/regtest-sym-3/c_28_NiSSb.inp +++ b/tests/QS/regtest-sym-3/c_28_NiSSb.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook +#NiSSb & P2_1 3 #198 T^4 & cP12 & F0_1 & Pearson's Handbook A 5.88100000 0.00000000 0.00000000 B 0.00000000 5.88100000 0.00000000 C 0.00000000 0.00000000 5.88100000 diff --git a/tests/QS/regtest-sym-3/c_28_aHg.inp b/tests/QS/regtest-sym-3/c_28_aHg.inp index 14d02f83a2..a14a97e92a 100644 --- a/tests/QS/regtest-sym-3/c_28_aHg.inp +++ b/tests/QS/regtest-sym-3/c_28_aHg.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 +#Hg (alpha) & A10 & hR1 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 A 2.92889471 0.47518459 0.47518459 B 0.47518459 2.92889471 0.47518459 C 0.47518459 0.47518459 2.92889471 diff --git a/tests/QS/regtest-sym-3/c_28_arsenic.inp b/tests/QS/regtest-sym-3/c_28_arsenic.inp index fadc795a76..5305b8415c 100644 --- a/tests/QS/regtest-sym-3/c_28_arsenic.inp +++ b/tests/QS/regtest-sym-3/c_28_arsenic.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 +#As (alpha) & A7 & hR2 & R(-3)m-D_{3d}^5 #166 & Pearson (Alloys) p. 559 A 0.25712604 2.91596103 2.91596103 B 2.91596103 0.25712604 2.91596103 C 2.91596103 2.91596103 0.25712604 diff --git a/tests/QS/regtest-sym-3/c_29_Al12W.inp b/tests/QS/regtest-sym-3/c_29_Al12W.inp index 393c328670..8b0d9265f4 100644 --- a/tests/QS/regtest-sym-3/c_29_Al12W.inp +++ b/tests/QS/regtest-sym-3/c_29_Al12W.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 +#Al_{12} W & Im(-3) & T_h^5 & #204 & cI26 A -3.79015000 3.79015000 3.79015000 B 3.79015000 -3.79015000 3.79015000 C 3.79015000 3.79015000 -3.79015000 diff --git a/tests/QS/regtest-sym-3/c_29_SC16.inp b/tests/QS/regtest-sym-3/c_29_SC16.inp index 4d242044de..459b55b620 100644 --- a/tests/QS/regtest-sym-3/c_29_SC16.inp +++ b/tests/QS/regtest-sym-3/c_29_SC16.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#SC16 AlSb & P2_13 - T^4 #198 & cP16 +#SC16 AlSb & P2_13 - T^4 #198 & cP16 A 7.48411000 0.00000000 0.00000000 B 0.00000000 7.48411000 0.00000000 C 0.00000000 0.00000000 7.48411000 diff --git a/tests/QS/regtest-sym-3/c_29_skutterudite.inp b/tests/QS/regtest-sym-3/c_29_skutterudite.inp index 77d9341243..56762e2ad6 100644 --- a/tests/QS/regtest-sym-3/c_29_skutterudite.inp +++ b/tests/QS/regtest-sym-3/c_29_skutterudite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co +#As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co A -4.10275000 4.10275000 4.10275000 B 4.10275000 -4.10275000 4.10275000 C 4.10275000 4.10275000 -4.10275000 diff --git a/tests/QS/regtest-sym-3/c_2_aPu.inp b/tests/QS/regtest-sym-3/c_2_aPu.inp index 1e36d23606..cc691fe2dd 100644 --- a/tests/QS/regtest-sym-3/c_2_aPu.inp +++ b/tests/QS/regtest-sym-3/c_2_aPu.inp @@ -19,7 +19,7 @@ &END CELL &COORD SCALED -#replace Pu by Te +#replace Pu by Te H 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 H 1.00000000 0.00000000 0.00000000 6.18300000 0.00000000 0.00000000 H 0.00000000 1.00000000 0.00000000 0.00000000 4.82200000 0.00000000 diff --git a/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp b/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp index ea4eb853d2..8e249fc565 100644 --- a/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp +++ b/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook +#AsCu_3S_4 & Lazarevicite & P(-4)3m #215 T^1_d & cP8 & Pearson's Handbook A 5.28000000 0.00000000 0.00000000 B 0.00000000 5.28000000 0.00000000 C 0.00000000 0.00000000 5.28000000 diff --git a/tests/QS/regtest-sym-3/c_31_Fe4C.inp b/tests/QS/regtest-sym-3/c_31_Fe4C.inp index 2d66716eee..dc017f62a0 100644 --- a/tests/QS/regtest-sym-3/c_31_Fe4C.inp +++ b/tests/QS/regtest-sym-3/c_31_Fe4C.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Fe_4 C & P(-4)3m (#215) & cP5 +#Fe_4 C & P(-4)3m (#215) & cP5 A 3.87800000 .00000000 .00000000 B .00000000 3.87800000 .00000000 C .00000000 .00000000 3.87800000 diff --git a/tests/QS/regtest-sym-3/c_31_SiF4.inp b/tests/QS/regtest-sym-3/c_31_SiF4.inp index 1745cec37c..4ccab1e5da 100644 --- a/tests/QS/regtest-sym-3/c_31_SiF4.inp +++ b/tests/QS/regtest-sym-3/c_31_SiF4.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 +#Si F_4 & I(-4)3m-T_d^3 #197 & cI10 & Wyckoff, Vol. II, p 127 A -2.70500000 2.70500000 2.70500000 B 2.70500000 -2.70500000 2.70500000 C 2.70500000 2.70500000 -2.70500000 diff --git a/tests/QS/regtest-sym-3/c_31_sulvanite.inp b/tests/QS/regtest-sym-3/c_31_sulvanite.inp index ef8b16e5f4..a7a904d6e7 100644 --- a/tests/QS/regtest-sym-3/c_31_sulvanite.inp +++ b/tests/QS/regtest-sym-3/c_31_sulvanite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 +#Cu_3S_4V & Sulvanite & P(-4)3m #215 T^1_d & H2_4 & cP8 A 5.39120000 .00000000 .00000000 B .00000000 5.39120000 .00000000 C .00000000 .00000000 5.39120000 diff --git a/tests/QS/regtest-sym-3/c_32_aPo.inp b/tests/QS/regtest-sym-3/c_32_aPo.inp index 5256839623..3c7f84893a 100644 --- a/tests/QS/regtest-sym-3/c_32_aPo.inp +++ b/tests/QS/regtest-sym-3/c_32_aPo.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 +#Po & Pm(-3)m-O_h^1 #221 & cP1 & A_h & Kittel, 23 A 3.34000000 0.00000000 0.00000000 B 0.00000000 3.34000000 0.00000000 C 0.00000000 0.00000000 3.34000000 diff --git a/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp b/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp index 48f6df8d88..de64c11f1f 100644 --- a/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp +++ b/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 +#CTi_2 & Fd(-3)m & #227 & O_h^7 & cF48 A 0.00000000 4.30000000 4.30000000 B 4.30000000 0.00000000 4.30000000 C 4.30000000 4.30000000 0.00000000 diff --git a/tests/QS/regtest-sym-4/c_32_Cr23C6.inp b/tests/QS/regtest-sym-4/c_32_Cr23C6.inp index 60dbe596f9..d9926622cd 100644 --- a/tests/QS/regtest-sym-4/c_32_Cr23C6.inp +++ b/tests/QS/regtest-sym-4/c_32_Cr23C6.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 +#Cr_{23}C_6 & Fm(-3)m-O_h^5 #225 (acefh) & cF116 & D8_4 A 0.00000000 5.32500000 5.32500000 B 5.32500000 0.00000000 5.32500000 C 5.32500000 5.32500000 0.00000000 diff --git a/tests/QS/regtest-sym-4/c_32_Cr3Si.inp b/tests/QS/regtest-sym-4/c_32_Cr3Si.inp index 0e7a98702d..e713c8ac72 100644 --- a/tests/QS/regtest-sym-4/c_32_Cr3Si.inp +++ b/tests/QS/regtest-sym-4/c_32_Cr3Si.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook +#Cr_3 Si & Pm(-3)n-O_h^3 #223 & A15 & cP8 & Nevitt, Ch. 13 in Westbrook A 4.55000000 0.00000000 0.00000000 B 0.00000000 4.55000000 0.00000000 C 0.00000000 0.00000000 4.55000000 diff --git a/tests/QS/regtest-sym-4/c_32_NbO.inp b/tests/QS/regtest-sym-4/c_32_NbO.inp index 51916c50ed..2f5bb9e9a2 100644 --- a/tests/QS/regtest-sym-4/c_32_NbO.inp +++ b/tests/QS/regtest-sym-4/c_32_NbO.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#NbO Pm(-3)m (O^1_{h}, #221) & cP6 +#NbO Pm(-3)m (O^1_{h}, #221) & cP6 A 4.21200000 .00000000 .00000000 B .00000000 4.21200000 .00000000 C .00000000 .00000000 4.21200000 diff --git a/tests/QS/regtest-sym-4/c_32_NiTi2.inp b/tests/QS/regtest-sym-4/c_32_NiTi2.inp index 534379e40e..bf091cd861 100644 --- a/tests/QS/regtest-sym-4/c_32_NiTi2.inp +++ b/tests/QS/regtest-sym-4/c_32_NiTi2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 +#NiTi_2 & Fd(-3)m-O_h^7 #227 & cF96 & Pearson's Handbook Vol. IV, p. 4715 A 0.00000000 5.65965000 5.65965000 B 5.65965000 0.00000000 5.65965000 C 5.65965000 5.65965000 0.00000000 diff --git a/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp b/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp index 80acdd7c53..dd8d4337eb 100644 --- a/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp +++ b/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 +#Sb_2 Tl_7 & Im(-3)m & O_h^9 & #229 & cI54 A -5.80900000 5.80900000 5.80900000 B 5.80900000 -5.80900000 5.80900000 C 5.80900000 5.80900000 -5.80900000 diff --git a/tests/QS/regtest-sym-4/c_32_UB12.inp b/tests/QS/regtest-sym-4/c_32_UB12.inp index 8b4cd4bf14..d5babfeac2 100644 --- a/tests/QS/regtest-sym-4/c_32_UB12.inp +++ b/tests/QS/regtest-sym-4/c_32_UB12.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 +#U B_{12} & Fm(-3)m-O_h^5 #225 & cF52 & D2_f & Pearon's Alloys pp. 757-8 A 0.00000000 3.73850000 3.73850000 B 3.73850000 0.00000000 3.73850000 C 3.73850000 3.73850000 0.00000000 diff --git a/tests/QS/regtest-sym-4/c_32_hferrite16.inp b/tests/QS/regtest-sym-4/c_32_hferrite16.inp index 065395b518..1e050ebd32 100644 --- a/tests/QS/regtest-sym-4/c_32_hferrite16.inp +++ b/tests/QS/regtest-sym-4/c_32_hferrite16.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 +#8 atom bcc supercell of bcc with full symmetry & Im(-3)m & O_h^9 & #229 & cI16 A -2.87000000 2.87000000 2.87000000 B 2.87000000 -2.87000000 2.87000000 C 2.87000000 2.87000000 -2.87000000 diff --git a/tests/QS/regtest-sym-4/c_3_Te.inp b/tests/QS/regtest-sym-4/c_3_Te.inp index 6939cd70b2..c2a4a0d728 100644 --- a/tests/QS/regtest-sym-4/c_3_Te.inp +++ b/tests/QS/regtest-sym-4/c_3_Te.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#High-pressure Te & mP4 & P2_1-C_2^2 #4 +#High-pressure Te & mP4 & P2_1-C_2^2 #4 A 3.10400000 0.00000000 0.00000000 B 0.00000000 7.51300000 0.00000000 C -0.22505656 0.00000000 4.75467660 diff --git a/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp b/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp index 3eb244cc67..4e1ee316da 100644 --- a/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp +++ b/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 +#Ag Au Te_4 & P2/c-C_{2h}^4 #13 & mP12 & E1_b & Pearson's Handbook v. I, p. 501 A 8.96000000 0.00000000 0.00000000 B 0.00000000 4.49000000 0.00000000 C -12.03859891 0.00000000 8.29557329 diff --git a/tests/QS/regtest-sym-4/c_5_AsGa.inp b/tests/QS/regtest-sym-4/c_5_AsGa.inp index 31744496c9..0eb248514b 100644 --- a/tests/QS/regtest-sym-4/c_5_AsGa.inp +++ b/tests/QS/regtest-sym-4/c_5_AsGa.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 +#AsGa (> 24 GPa) & Imm2-C_{2v}^20 #44 & oI4 & Pearson's Handbook Vol. I 1135 A 4.92000000 0.00000000 0.00000000 B 0.00000000 4.79000000 0.00000000 C 2.46000000 2.39500000 1.31750000 diff --git a/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp b/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp index e7e439d5af..be20437b0e 100644 --- a/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp +++ b/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 +#Au_5 Mn_2 & C2/m-C_{2h}^3 #12 (ai^3) & mC14 & Pearson Handbook I, Alloys 346-7 A 4.59400000 -1.97700000 0.00000000 B 4.59400000 1.97700000 0.00000000 C -0.85240550 0.00000000 6.42268210 diff --git a/tests/QS/regtest-sym-4/c_5_CeNiC2.inp b/tests/QS/regtest-sym-4/c_5_CeNiC2.inp index 74a68899aa..b809ddd81c 100644 --- a/tests/QS/regtest-sym-4/c_5_CeNiC2.inp +++ b/tests/QS/regtest-sym-4/c_5_CeNiC2.inp @@ -12,14 +12,14 @@ &END DFT &SUBSYS &CELL -#C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook +#C_2 Ce Ni & Amm2 & C_{2v}^{14} & #38 & oC8 & Pearson's Handbook A 3.87500000 0.00000000 0.00000000 B 0.00000000 2.27600000 -3.08100000 C 0.00000000 2.27600000 3.08100000 &END CELL &COORD SCALED -#replace Ce by Fe +#replace Ce by Fe Fe 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Ni 0.50000000 0.38560000 -0.38560000 1.93750000 0.00000000 -2.37606720 C 0.50000000 -0.13640000 0.44640000 1.93750000 0.70556000 1.79560680 diff --git a/tests/QS/regtest-sym-4/c_5_GeS2.inp b/tests/QS/regtest-sym-4/c_5_GeS2.inp index cd0338715d..e6e248e382 100644 --- a/tests/QS/regtest-sym-4/c_5_GeS2.inp +++ b/tests/QS/regtest-sym-4/c_5_GeS2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 +#GeS_2 & cF72 & Fdd2-C_{2v}^{17} (#43) & Wyckoff, Vol. I, pp. 324-6 A 0.00000000 11.17000000 3.43000000 B 5.83000000 0.00000000 3.43000000 C 5.83000000 11.17000000 0.00000000 diff --git a/tests/QS/regtest-sym-4/c_5_KClO3.inp b/tests/QS/regtest-sym-4/c_5_KClO3.inp index a6e479c568..03598e0c65 100644 --- a/tests/QS/regtest-sym-4/c_5_KClO3.inp +++ b/tests/QS/regtest-sym-4/c_5_KClO3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 +#KClO_3 & mP10 & P2_1/m-C_{2h}^2 (#11) & G0_6 & Strukturbericht II, 64 A 4.64000000 0.00000000 0.00000000 B 0.00000000 5.58000000 0.00000000 C -2.31086350 0.00000000 6.69225750 diff --git a/tests/QS/regtest-sym-4/c_5_NiTi.inp b/tests/QS/regtest-sym-4/c_5_NiTi.inp index 5457cacb8f..3a3bb9cfaa 100644 --- a/tests/QS/regtest-sym-4/c_5_NiTi.inp +++ b/tests/QS/regtest-sym-4/c_5_NiTi.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 +#NiTi & P2_1/m-C_{2h}^2 & mP4 & Pearson's Handbook Vol. IV, p. 4715 A 2.88400000 0.00000000 0.00000000 B 0.00000000 4.11000000 0.00000000 C -0.65730425 0.00000000 4.61846036 diff --git a/tests/QS/regtest-sym-4/c_5_P84.inp b/tests/QS/regtest-sym-4/c_5_P84.inp index a7497ee97c..ae6c55fa53 100644 --- a/tests/QS/regtest-sym-4/c_5_P84.inp +++ b/tests/QS/regtest-sym-4/c_5_P84.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 +#mono P & P2/c-C_{2h}^4 #13 & mP84 & Donohue, pp. 292-5 A 9.21000000 0.00000000 0.00000000 B 0.00000000 9.15000000 0.00000000 C -6.26731116 0.00000000 21.71360888 diff --git a/tests/QS/regtest-sym-4/c_5_PdSn2.inp b/tests/QS/regtest-sym-4/c_5_PdSn2.inp index 7f04dec8b9..33e6a910c4 100644 --- a/tests/QS/regtest-sym-4/c_5_PdSn2.inp +++ b/tests/QS/regtest-sym-4/c_5_PdSn2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook +#Pd Sn_2 & Aba2 & C_{2v}^{17} & #41 & oC24 & C_e & Pearson's Handbook A 6.47800000 0.00000000 0.00000000 B 0.00000000 3.23900000 -6.07750000 C 0.00000000 3.23900000 6.07750000 diff --git a/tests/QS/regtest-sym-4/c_5_Pu.inp b/tests/QS/regtest-sym-4/c_5_Pu.inp index 23e9598c6e..0629407ca3 100644 --- a/tests/QS/regtest-sym-4/c_5_Pu.inp +++ b/tests/QS/regtest-sym-4/c_5_Pu.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) +#beta-Pu & mI34 & B2/m -- C_{2h}^3 (#12) A 5.91500000 -5.22450000 0.00000000 B 5.91500000 5.22450000 0.00000000 C -6.92659710 0.00000000 6.09588230 diff --git a/tests/QS/regtest-sym-4/c_7_AgZn.inp b/tests/QS/regtest-sym-4/c_7_AgZn.inp index 64ad129c0a..cb3de38a23 100644 --- a/tests/QS/regtest-sym-4/c_7_AgZn.inp +++ b/tests/QS/regtest-sym-4/c_7_AgZn.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b +#eta AgZn & P(-3) & C_{3i}^1 & #147 & hP9 & B_b A 3.81800000 -6.61297000 0.00000000 B 3.81800000 6.61297000 0.00000000 C 0.00000000 0.00000000 2.81970000 diff --git a/tests/QS/regtest-sym-4/c_7_FeTiO3.inp b/tests/QS/regtest-sym-4/c_7_FeTiO3.inp index 691f90e106..9be72aafb5 100644 --- a/tests/QS/regtest-sym-4/c_7_FeTiO3.inp +++ b/tests/QS/regtest-sym-4/c_7_FeTiO3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 +#FeTiO_3 & R(-3)-C_{3i}^2 (#148) & hR10 & Wyckoff II, 420-422 A 0.00000000 2.93707240 4.69500260 B -2.54357930 -1.46853620 4.69500260 C 2.54357930 -1.46853620 4.69500260 diff --git a/tests/QS/regtest-sym-4/c_7_PdAl.inp b/tests/QS/regtest-sym-4/c_7_PdAl.inp index aa3ffb67ba..8aecbb14ee 100644 --- a/tests/QS/regtest-sym-4/c_7_PdAl.inp +++ b/tests/QS/regtest-sym-4/c_7_PdAl.inp @@ -13,7 +13,7 @@ &END DFT &SUBSYS &CELL -#PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice +#PdAl & R(-3) [C^2_{3i}] (#148) & hR26 & Rhombohedral Lattice A .00000000 9.04072786 1.75033333 B -7.82950000 -4.52036393 1.75033333 C 7.82950000 -4.52036393 1.75033333 diff --git a/tests/QS/regtest-sym-4/c_8_AlF3.inp b/tests/QS/regtest-sym-4/c_8_AlF3.inp index e19777603f..161cd1ee0c 100644 --- a/tests/QS/regtest-sym-4/c_8_AlF3.inp +++ b/tests/QS/regtest-sym-4/c_8_AlF3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 +#Al F_3 & R32-D_3^7 #155 & hR8 & D0_{14} & Strukturbericht III, pp. 40-1 A 2.45791437 -1.41907753 4.15159209 B 0.00000000 2.83815505 4.15159209 C -2.45791437 -1.41907753 4.15159209 diff --git a/tests/QS/regtest-sym-5/G_O.inp b/tests/QS/regtest-sym-5/G_O.inp index 7650f1837f..d5e0a0d596 100644 --- a/tests/QS/regtest-sym-5/G_O.inp +++ b/tests/QS/regtest-sym-5/G_O.inp @@ -16,30 +16,30 @@ PERIODIC NONE &END CELL &COORD -C 1.0000 2.0000 3.0000 -C -2.0000 1.0000 3.0000 -C -1.0000 -2.0000 3.0000 -C 2.0000 -1.0000 3.0000 -C 3.0000 1.0000 2.0000 -C 3.0000 -2.0000 1.0000 -C 3.0000 -1.0000 -2.0000 -C 3.0000 2.0000 -1.0000 -C -1.0000 3.0000 2.0000 -C 2.0000 3.0000 1.0000 -C 1.0000 3.0000 -2.0000 -C -2.0000 3.0000 -1.0000 -C -3.0000 -1.0000 2.0000 -C -3.0000 2.0000 1.0000 -C -3.0000 1.0000 -2.0000 -C -3.0000 -2.0000 -1.0000 -C 1.0000 -3.0000 2.0000 -C -2.0000 -3.0000 1.0000 -C -1.0000 -3.0000 -2.0000 -C 2.0000 -3.0000 -1.0000 -C 2.0000 1.0000 -3.0000 -C 1.0000 -2.0000 -3.0000 -C -2.0000 -1.0000 -3.0000 -C -1.0000 2.0000 -3.0000 +C 1.0000 2.0000 3.0000 +C -2.0000 1.0000 3.0000 +C -1.0000 -2.0000 3.0000 +C 2.0000 -1.0000 3.0000 +C 3.0000 1.0000 2.0000 +C 3.0000 -2.0000 1.0000 +C 3.0000 -1.0000 -2.0000 +C 3.0000 2.0000 -1.0000 +C -1.0000 3.0000 2.0000 +C 2.0000 3.0000 1.0000 +C 1.0000 3.0000 -2.0000 +C -2.0000 3.0000 -1.0000 +C -3.0000 -1.0000 2.0000 +C -3.0000 2.0000 1.0000 +C -3.0000 1.0000 -2.0000 +C -3.0000 -2.0000 -1.0000 +C 1.0000 -3.0000 2.0000 +C -2.0000 -3.0000 1.0000 +C -1.0000 -3.0000 -2.0000 +C 2.0000 -3.0000 -1.0000 +C 2.0000 1.0000 -3.0000 +C 1.0000 -2.0000 -3.0000 +C -2.0000 -1.0000 -3.0000 +C -1.0000 2.0000 -3.0000 &END COORD &PRINT &SYMMETRY diff --git a/tests/QS/regtest-sym-5/G_Oh.inp b/tests/QS/regtest-sym-5/G_Oh.inp index 8e0c7c7ad4..3d29e5d6b7 100644 --- a/tests/QS/regtest-sym-5/G_Oh.inp +++ b/tests/QS/regtest-sym-5/G_Oh.inp @@ -16,12 +16,12 @@ PERIODIC NONE &END CELL &COORD -C 0.00 1.00 0.00 -C 0.00 0.00 1.00 -C 1.00 0.00 0.00 -C 0.00 0.00 -1.00 -C -1.00 0.00 0.00 -C 0.00 -1.00 0.00 +C 0.00 1.00 0.00 +C 0.00 0.00 1.00 +C 1.00 0.00 0.00 +C 0.00 0.00 -1.00 +C -1.00 0.00 0.00 +C 0.00 -1.00 0.00 &END COORD &PRINT &SYMMETRY diff --git a/tests/QS/regtest-sym-5/G_Th.inp b/tests/QS/regtest-sym-5/G_Th.inp index ceb58825f9..b7fbadec9c 100644 --- a/tests/QS/regtest-sym-5/G_Th.inp +++ b/tests/QS/regtest-sym-5/G_Th.inp @@ -16,30 +16,30 @@ PERIODIC NONE &END CELL &COORD -C 1.0000 2.0000 3.0000 -C -1.0000 -2.0000 3.0000 -C 3.0000 1.0000 2.0000 -C 3.0000 -1.0000 -2.0000 -C -3.0000 -1.0000 2.0000 -C -3.0000 1.0000 -2.0000 -C 2.0000 3.0000 1.0000 -C -2.0000 3.0000 -1.0000 -C -2.0000 -3.0000 1.0000 -C 2.0000 -3.0000 -1.0000 -C 1.0000 -2.0000 -3.0000 -C -1.0000 2.0000 -3.0000 -C 1.0000 2.0000 -3.0000 -C -1.0000 -2.0000 -3.0000 -C 3.0000 1.0000 -2.0000 -C 3.0000 -1.0000 2.0000 -C -3.0000 -1.0000 -2.0000 -C -3.0000 1.0000 2.0000 -C 2.0000 3.0000 -1.0000 -C -2.0000 3.0000 1.0000 -C -2.0000 -3.0000 -1.0000 -C 2.0000 -3.0000 1.0000 -C 1.0000 -2.0000 3.0000 -C -1.0000 2.0000 3.0000 +C 1.0000 2.0000 3.0000 +C -1.0000 -2.0000 3.0000 +C 3.0000 1.0000 2.0000 +C 3.0000 -1.0000 -2.0000 +C -3.0000 -1.0000 2.0000 +C -3.0000 1.0000 -2.0000 +C 2.0000 3.0000 1.0000 +C -2.0000 3.0000 -1.0000 +C -2.0000 -3.0000 1.0000 +C 2.0000 -3.0000 -1.0000 +C 1.0000 -2.0000 -3.0000 +C -1.0000 2.0000 -3.0000 +C 1.0000 2.0000 -3.0000 +C -1.0000 -2.0000 -3.0000 +C 3.0000 1.0000 -2.0000 +C 3.0000 -1.0000 2.0000 +C -3.0000 -1.0000 -2.0000 +C -3.0000 1.0000 2.0000 +C 2.0000 3.0000 -1.0000 +C -2.0000 3.0000 1.0000 +C -2.0000 -3.0000 -1.0000 +C 2.0000 -3.0000 1.0000 +C 1.0000 -2.0000 3.0000 +C -1.0000 2.0000 3.0000 &END COORD &PRINT &SYMMETRY diff --git a/tests/QS/regtest-sym-5/c_8_Ni3S2.inp b/tests/QS/regtest-sym-5/c_8_Ni3S2.inp index b13ea9e88b..e6c9e95ee2 100644 --- a/tests/QS/regtest-sym-5/c_8_Ni3S2.inp +++ b/tests/QS/regtest-sym-5/c_8_Ni3S2.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 +#Ni_3 S_2 & R32 & D_3^7 & #155 & hP5 A 2.86550000 -1.65439720 2.37300000 B 0.00000000 3.30879439 2.37300000 C -2.86550000 -1.65439720 2.37300000 diff --git a/tests/QS/regtest-sym-5/c_9_NiS.inp b/tests/QS/regtest-sym-5/c_9_NiS.inp index 4184d52945..14848196cd 100644 --- a/tests/QS/regtest-sym-5/c_9_NiS.inp +++ b/tests/QS/regtest-sym-5/c_9_NiS.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#NiS & B13 & hR6 & R3m - C_{3v}^5 #160 +#NiS & B13 & hR6 & R3m - C_{3v}^5 #160 A 4.80350000 -2.77330202 1.04766667 B 0.00000000 5.54660404 1.04766667 C -4.80350000 -2.77330202 1.04766667 diff --git a/tests/QS/regtest-sym-5/c_9_moissanite.inp b/tests/QS/regtest-sym-5/c_9_moissanite.inp index c1035c339c..4107170126 100644 --- a/tests/QS/regtest-sym-5/c_9_moissanite.inp +++ b/tests/QS/regtest-sym-5/c_9_moissanite.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 +#CSi (Moissanite-9R) R3m (C^5_{3v}, #160) & hR18 A 1.50895620 0.87119627 7.39234548 B -1.50895620 0.87119627 7.39234548 C 0.00000000 -1.74239254 7.39234548 diff --git a/tests/QS/regtest-sym-5/c_s24_CrCl3.inp b/tests/QS/regtest-sym-5/c_s24_CrCl3.inp index cc579c5e89..0e6842d2fa 100644 --- a/tests/QS/regtest-sym-5/c_s24_CrCl3.inp +++ b/tests/QS/regtest-sym-5/c_s24_CrCl3.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym +#Cr Cl_3 & P3_112 & D_3^3 & #51 & D0_4 & hP24 & Struk II 24 => findsym A 3.00000000 -5.19615242 0.00000000 B 3.00000000 5.19615242 0.00000000 C 0.00000000 0.00000000 17.30000000 diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t1.inp b/tests/QS/regtest-tddfpt-3/ch2o_t1.inp index 853280bbdf..0799a02143 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t1.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t1.inp @@ -34,7 +34,7 @@ &SCF MAX_SCF 100 EPS_SCF 1.e-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t2.inp b/tests/QS/regtest-tddfpt-3/ch2o_t2.inp index 5ffd6f15c9..d86a8e93ce 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t2.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t2.inp @@ -33,7 +33,7 @@ &SCF MAX_SCF 100 EPS_SCF 1.e-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t3.inp b/tests/QS/regtest-tddfpt-3/ch2o_t3.inp index 3bef01c0c8..a9c12c740a 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t3.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t3.inp @@ -34,7 +34,7 @@ &SCF MAX_SCF 100 EPS_SCF 1.e-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-tddfpt-3/ch2o_t4.inp b/tests/QS/regtest-tddfpt-3/ch2o_t4.inp index a0936db834..d6210ca24a 100644 --- a/tests/QS/regtest-tddfpt-3/ch2o_t4.inp +++ b/tests/QS/regtest-tddfpt-3/ch2o_t4.inp @@ -33,7 +33,7 @@ &SCF MAX_SCF 100 EPS_SCF 1.e-5 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL PBE diff --git a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp index af5bd4646b..7ec1e100b3 100644 --- a/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp +++ b/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-pbe-s.inp @@ -9,7 +9,7 @@ &PROPERTIES &TDDFPT KERNEL sTDA - &sTDA + &sTDA FRACTION 0.0 &END sTDA NSTATES 1 diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp index ecd1125a74..f12bfece9d 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp @@ -12,7 +12,7 @@ MAX_KV 10 CONVERGENCE 1.0e-5 OE_CORR SAOP - RKS_TRIPLETS T + RKS_TRIPLETS T &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp index 6db46092ae..f52e948cf8 100644 --- a/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp +++ b/tests/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp @@ -12,7 +12,7 @@ MAX_KV 10 CONVERGENCE 1.0e-5 OE_CORR SAOP - RKS_TRIPLETS T + RKS_TRIPLETS T &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp index 684328fb80..1ed0c5699b 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-s-3.inp @@ -13,7 +13,7 @@ MAX_KV 10 CONVERGENCE 1.0e-5 OE_CORR SAOP - RKS_TRIPLETS T + RKS_TRIPLETS T &XC &XC_FUNCTIONAL &XALPHA diff --git a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp index ae3cc0ca2b..9886bd738e 100644 --- a/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp +++ b/tests/QS/regtest-tddfpt/NO_tddfpt-t-2.inp @@ -13,7 +13,7 @@ MAX_KV 10 CONVERGENCE 1.0e-5 OE_CORR SAOP - RKS_TRIPLETS T + RKS_TRIPLETS T &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL diff --git a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp index b0f578330f..9d33b93fc9 100644 --- a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp +++ b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-os.inp @@ -18,7 +18,7 @@ &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &XC @@ -31,12 +31,12 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 2p N_SEARCH 5 &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF SPIN_ORBIT_COUPLING EXCITATIONS OS_SPIN_CONS EXCITATIONS OS_SPIN_FLIP diff --git a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp index 29fc2260d3..5bfe96a0ab 100644 --- a/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp +++ b/tests/QS/regtest-xastdp/Ar-HF-2p-SOC-rcs.inp @@ -16,7 +16,7 @@ &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &XC @@ -29,12 +29,12 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 2p N_SEARCH 5 &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF SPIN_ORBIT_COUPLING EXCITATIONS RCS_SINGLET EXCITATIONS RCS_TRIPLET diff --git a/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp b/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp index 8e8b590caf..344b4c5ce8 100644 --- a/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp +++ b/tests/QS/regtest-xastdp/C2H2-PBE-ri_region.inp @@ -36,7 +36,7 @@ DIPOLE_FORM LENGTH GRID C 200 200 N_EXCITED 12 - + &KERNEL RI_REGION 3.0 &XC_FUNCTIONAL @@ -64,7 +64,7 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 1.666650 + H 0.000000 0.000000 1.666650 C 0.000000 0.000000 0.603250 C 0.000000 0.000000 -0.603250 H 0.000000 0.000000 -1.666650 diff --git a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp index 3b432ff8a7..878532a10a 100644 --- a/tests/QS/regtest-xastdp/CH3-PBE-uks.inp +++ b/tests/QS/regtest-xastdp/CH3-PBE-uks.inp @@ -40,7 +40,7 @@ GRID C 300 300 EXCITATIONS OS_SPIN_CONS N_EXCITED 12 - + &KERNEL RI_RADIUS 3.0 &XC_FUNCTIONAL diff --git a/tests/QS/regtest-xastdp/CO-PBE0.inp b/tests/QS/regtest-xastdp/CO-PBE0.inp index b034183d48..59449c7b12 100644 --- a/tests/QS/regtest-xastdp/CO-PBE0.inp +++ b/tests/QS/regtest-xastdp/CO-PBE0.inp @@ -15,15 +15,15 @@ &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &GGA_C_PBE &END GGA_C_PBE &GGA_X_PBE - SCALE 0.75 + SCALE 0.75 &END GGA_X_PBE &END XC_FUNCTIONAL &HF @@ -45,11 +45,11 @@ N_EXCITED 15 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &GGA_C_PBE &END GGA_C_PBE &GGA_X_PBE - SCALE 0.75 + SCALE 0.75 &END GGA_X_PBE &END XC_FUNCTIONAL &EXACT_EXCHANGE diff --git a/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp b/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp index 95355d7ceb..bb7a455935 100644 --- a/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp +++ b/tests/QS/regtest-xastdp/H2O-32-ot_solver.inp @@ -43,7 +43,7 @@ &END LDA_XC_TETER93 &END XC_FUNCTIONAL &END KERNEL - + &END XAS_TDP &END DFT diff --git a/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp b/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp index cbaf14d20b..d370537674 100644 --- a/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp +++ b/tests/QS/regtest-xastdp/H2O-B3LYP-full.inp @@ -39,7 +39,7 @@ TAMM_DANCOFF .FALSE. DIPOLE_FORM LENGTH GRID O 150 150 - + &KERNEL &XC_FUNCTIONAL &HYB_GGA_XC_B3LYP5 diff --git a/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp b/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp index f5d84c0fe4..f07b585379 100644 --- a/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp +++ b/tests/QS/regtest-xastdp/He-LDA-extRI_XAS.inp @@ -15,7 +15,7 @@ &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &XC @@ -26,12 +26,12 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 1 &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID He 150 250 N_EXCITED 10 diff --git a/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp b/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp index 534bd3de4b..e6b807c4f7 100644 --- a/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp +++ b/tests/QS/regtest-xastdp/Ne-LDA-e_range.inp @@ -16,7 +16,7 @@ &POISSON PERIODIC NONE - PSOLVER MT + PSOLVER MT &END &XC @@ -27,12 +27,12 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 1 &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 ENERGY_RANGE 40.0 diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp index 526e45b023..23b4c3ca1f 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-ovlp_metric.inp @@ -14,7 +14,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN !Range separated, need 100% of long-range and 75% of short range LDA exchange @@ -38,18 +38,18 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X_ERF diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp index 0c7e3f2497..ea858ad60e 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-sr_metric.inp @@ -14,7 +14,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN !Range separated, need 100% of long-range and 75% of short range LDA exchange @@ -38,18 +38,18 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X_ERF diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp index e5e7c01131..af0ea8e98b 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp @@ -15,7 +15,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN !Range separated, need 100% of long-range and 75% of short range LDA exchange @@ -39,18 +39,18 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X_ERF diff --git a/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp index 44956905f7..75bbbc6761 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-truncated-tc_metric.inp @@ -14,7 +14,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X @@ -33,18 +33,18 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X diff --git a/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp b/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp index adcc04d5d8..43c7a546b8 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-truncated.inp @@ -15,7 +15,7 @@ &END QS &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X @@ -34,18 +34,18 @@ &XAS_TDP &DONOR_STATES DEFINE_EXCITED BY_INDEX - AT_LIST 1 + AT_LIST 1 STATE_TYPES 1s N_SEARCH 8 LOCALIZE &END DONOR_STATES - TAMM_DANCOFF + TAMM_DANCOFF GRID Ne 150 150 N_EXCITED 10 &KERNEL - &XC_FUNCTIONAL + &XC_FUNCTIONAL &LDA_C_VWN &END LDA_C_VWN &LDA_X diff --git a/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp b/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp index ce5fc30c89..e183b434a4 100644 --- a/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp +++ b/tests/QS/regtest-xastdp/SiH4-PBE0-admm-pseudo.inp @@ -26,7 +26,7 @@ &END QS &SCF - &OT + &OT PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 &END OT @@ -56,7 +56,7 @@ TAMM_DANCOFF DIPOLE_FORM LENGTH GRID Si 150 150 - + &KERNEL &XC_FUNCTIONAL &GGA_X_PBE diff --git a/tests/QS/untested_inputs/H2O-32-OT-1.inp b/tests/QS/untested_inputs/H2O-32-OT-1.inp index 6489181e1b..b9f0ad53d0 100644 --- a/tests/QS/untested_inputs/H2O-32-OT-1.inp +++ b/tests/QS/untested_inputs/H2O-32-OT-1.inp @@ -1,8 +1,8 @@ -# +# # First file to be run when using OT # Should be used to generate a reasonable initial guess for running # H2O-32-OT-2.inp -# +# &FORCE_EVAL METHOD Quickstep diff --git a/tests/QS/untested_inputs/H2O-32-OT-2.inp b/tests/QS/untested_inputs/H2O-32-OT-2.inp index bcf3f1a4a8..7568b950bd 100644 --- a/tests/QS/untested_inputs/H2O-32-OT-2.inp +++ b/tests/QS/untested_inputs/H2O-32-OT-2.inp @@ -1,11 +1,11 @@ -# -# +# +# # This is an example for the usage of OT. # OT is meant to be used for large systems with large basis sets # Currently OT can only be started from a RESTART file # Our strategy is to generate this using a compatible minimal basis set -# -# +# +# &FORCE_EVAL METHOD Quickstep diff --git a/tests/QS/untested_inputs/H2O-3x3.inp b/tests/QS/untested_inputs/H2O-3x3.inp index 003ee19e24..577d6dae48 100644 --- a/tests/QS/untested_inputs/H2O-3x3.inp +++ b/tests/QS/untested_inputs/H2O-3x3.inp @@ -99,7 +99,7 @@ O 0.8210910565 -4.4023190606 6.5166276367 H2O H 0.8793564364 -3.7005013196 7.2193294426 H2O H -0.0013855913 -4.2714756767 5.9724355836 H2O - O 1.5707779801 3.9293781336 3.7646595048 H2O + O 1.5707779801 3.9293781336 3.7646595048 H2O H 1.2482998910 3.0043238585 3.5914100674 H2O H 1.3722474354 4.1885036102 4.7044321349 H2O O -2.1154986868 -3.7408042005 -0.2195744478 H2O diff --git a/tests/QS/untested_inputs/phaseA.inp b/tests/QS/untested_inputs/phaseA.inp index cad5a18368..611e16cbf6 100644 --- a/tests/QS/untested_inputs/phaseA.inp +++ b/tests/QS/untested_inputs/phaseA.inp @@ -18,7 +18,7 @@ &END SCF_GUESS ATOMIC &OT OFF - MINIMIZER DIIS + MINIMIZER DIIS N_DIIS 7 &END OT &END SCF @@ -32,122 +32,122 @@ ABC 13.61444 7.8603 9.573 &END CELL &COORD - Mg 0.12661 6.0170 1.0788 - Mg 0.561595619 4.610458851 3.692306042 - Mg 1.532985806 1.031271338 1.078877091 - Mg 1.659600139 7.048331018 5.865376949 - Mg 2.269073248 3.930150032 0 - Mg 2.53364706 2.111276627 3.692306042 - Mg 3.095242739 6.721735533 8.478806496 - Mg 3.711976767 5.068714619 3.692306042 - Mg 4.273572445 1.818873405 8.478806496 - Mg 4.538146496 0 4.786499977 - Mg 5.147619247 4.742118835 1.078877091 - Mg 5.274233818 2.898878574 5.865376949 - Mg 6.245624065 7.179991062 8.478806496 - Mg 6.680605412 5.773390467 5.865376949 - Mg 6.933833768 2.086909803 1.078877091 - Mg 7.3688151 0.680308851 3.692306042 - Mg 8.340205287 4.961421338 1.078877091 - Mg 8.46681962 3.118181018 5.865376949 - Mg 9.076292729 0 0 - Mg 9.340866541 6.041426627 3.692306042 - Mg 9.90246222 2.791585533 8.478806496 - Mg 10.51919625 1.138564619 3.692306042 - Mg 11.08079193 5.749023405 8.478806496 - Mg 11.34536598 3.93015 4.786499977 - Mg 11.95483873 0.811968835 1.078877091 - Mg 12.0814533 6.829028574 5.865376949 - Mg 13.05284355 3.249841062 8.478806496 - Mg 13.48782489 1.843240467 5.865376949 - Si 0 0 3.846431494 - Si 0 0 8.632931709 - Si 2.269073248 3.930150032 6.453159332 - Si 4.538146496 0 1.666659355 - Si 6.807219481 3.93015 3.846431494 - Si 6.807219481 3.93015 8.632931709 - Si 9.076292729 0 6.453159332 - Si 11.34536598 3.93015 1.666659355 - O 0 0 2.223807812 - O 0 0 7.010307789 - O 0.18651782 6.395140171 4.556747913 - O 0.672553301 4.502379894 9.423661232 - O 1.083028674 2.941717386 7.007435799 - O 1.159950256 2.762895346 2.295605421 - O 1.175606847 0.89410913 4.556747913 - O 1.362124562 7.289249177 9.343248367 - O 1.812762499 5.474306107 2.295605421 - O 2.006087542 5.451510906 7.007435799 - O 2.269073248 3.930150032 4.786499977 - O 2.571767569 2.261408329 9.423661232 - O 2.972712755 0.376901388 7.082105637 - O 3.089116096 0.532928348 2.22093606 - O 3.244320869 6.763788159 4.637161255 - O 3.562898636 5.026661873 9.423661232 - O 3.71810317 3.397221565 7.007435799 - O 3.83450675 3.553248644 2.295605421 - O 4.235452175 1.668741703 4.637161255 - O 4.538146496 0 0 - O 4.801131725 6.338938887 2.22093606 - O 4.994456768 6.316144045 7.082105637 - O 5.445095062 4.501200676 4.556747913 - O 5.631612778 3.036040783 9.343248367 - O 5.647269249 1.167254567 7.082105637 - O 5.724190712 0.988432705 2.22093606 - O 6.134665966 7.288070138 4.637161255 - O 6.62070179 5.395309861 9.343248367 - O 6.807219481 3.93015 2.223807812 - O 6.807219481 3.93015 7.010307789 - O 6.993737301 2.464990171 4.556747913 - O 7.479772782 0.572229894 9.423661232 - O 7.890248155 6.871867386 7.007435799 - O 7.967169737 6.693045346 2.295605421 - O 7.982826328 4.82425913 4.556747913 - O 8.169344043 3.359099177 9.343248367 - O 8.61998198 1.544156107 2.295605421 - O 8.813307023 1.521360906 7.007435799 - O 9.076292729 0 4.786499977 - O 9.37898705 6.191558329 9.423661232 - O 9.779932236 4.307051388 7.082105637 - O 9.896335577 4.463078348 2.22093606 - O 10.05154035 2.833638159 4.637161255 - O 10.37011812 1.096511873 9.423661232 - O 10.52532265 7.327371565 7.007435799 - O 10.64172623 7.483398644 2.295605421 - O 11.04267166 5.598891703 4.637161255 - O 11.34536598 3.93015 0 - O 11.60835121 2.408788887 2.22093606 - O 11.80167625 2.385994045 7.082105637 - O 12.25231454 0.571050676 4.556747913 - O 12.43883226 6.966190783 9.343248367 - O 12.45448873 5.097404567 7.082105637 - O 12.53141019 4.918582705 2.22093606 - O 12.94188545 3.357920138 4.637161255 - O 13.42792127 1.465159861 9.343248367 - H 0.258674353 2.688222647 2.297519922 - H 1.095962286 4.91661787 8.663564682 - H 2.001322508 2.420972347 8.663564682 - H 2.198731899 6.292170048 2.297519922 - H 2.457406282 1.12009275 7.084020138 - H 3.097284794 7.337590034 3.877064943 - H 3.709934711 4.452859879 8.663564682 - H 4.349813461 2.810057163 2.297519922 - H 4.608487606 5.498279746 7.084020138 - H 4.805896759 1.509177566 3.877064943 - H 5.711256981 6.873832341 3.877064943 - H 6.548545361 1.241927385 7.084020138 - H 7.065893834 6.618372647 2.297519922 - H 7.903181767 0.98646787 8.663564682 - H 8.808541989 6.351122347 8.663564682 - H 9.00595138 2.362020048 2.297519922 - H 9.264625763 5.05024275 7.084020138 - H 9.904504275 3.407440034 3.877064943 - H 10.51715419 0.522709879 8.663564682 - H 11.15703294 6.740207163 2.297519922 - H 11.41570709 1.568129746 7.084020138 - H 11.61311624 5.439327566 3.877064943 - H 12.51847646 2.943682341 3.877064943 - H 13.35576484 5.172077385 7.084020138 + Mg 0.12661 6.0170 1.0788 + Mg 0.561595619 4.610458851 3.692306042 + Mg 1.532985806 1.031271338 1.078877091 + Mg 1.659600139 7.048331018 5.865376949 + Mg 2.269073248 3.930150032 0 + Mg 2.53364706 2.111276627 3.692306042 + Mg 3.095242739 6.721735533 8.478806496 + Mg 3.711976767 5.068714619 3.692306042 + Mg 4.273572445 1.818873405 8.478806496 + Mg 4.538146496 0 4.786499977 + Mg 5.147619247 4.742118835 1.078877091 + Mg 5.274233818 2.898878574 5.865376949 + Mg 6.245624065 7.179991062 8.478806496 + Mg 6.680605412 5.773390467 5.865376949 + Mg 6.933833768 2.086909803 1.078877091 + Mg 7.3688151 0.680308851 3.692306042 + Mg 8.340205287 4.961421338 1.078877091 + Mg 8.46681962 3.118181018 5.865376949 + Mg 9.076292729 0 0 + Mg 9.340866541 6.041426627 3.692306042 + Mg 9.90246222 2.791585533 8.478806496 + Mg 10.51919625 1.138564619 3.692306042 + Mg 11.08079193 5.749023405 8.478806496 + Mg 11.34536598 3.93015 4.786499977 + Mg 11.95483873 0.811968835 1.078877091 + Mg 12.0814533 6.829028574 5.865376949 + Mg 13.05284355 3.249841062 8.478806496 + Mg 13.48782489 1.843240467 5.865376949 + Si 0 0 3.846431494 + Si 0 0 8.632931709 + Si 2.269073248 3.930150032 6.453159332 + Si 4.538146496 0 1.666659355 + Si 6.807219481 3.93015 3.846431494 + Si 6.807219481 3.93015 8.632931709 + Si 9.076292729 0 6.453159332 + Si 11.34536598 3.93015 1.666659355 + O 0 0 2.223807812 + O 0 0 7.010307789 + O 0.18651782 6.395140171 4.556747913 + O 0.672553301 4.502379894 9.423661232 + O 1.083028674 2.941717386 7.007435799 + O 1.159950256 2.762895346 2.295605421 + O 1.175606847 0.89410913 4.556747913 + O 1.362124562 7.289249177 9.343248367 + O 1.812762499 5.474306107 2.295605421 + O 2.006087542 5.451510906 7.007435799 + O 2.269073248 3.930150032 4.786499977 + O 2.571767569 2.261408329 9.423661232 + O 2.972712755 0.376901388 7.082105637 + O 3.089116096 0.532928348 2.22093606 + O 3.244320869 6.763788159 4.637161255 + O 3.562898636 5.026661873 9.423661232 + O 3.71810317 3.397221565 7.007435799 + O 3.83450675 3.553248644 2.295605421 + O 4.235452175 1.668741703 4.637161255 + O 4.538146496 0 0 + O 4.801131725 6.338938887 2.22093606 + O 4.994456768 6.316144045 7.082105637 + O 5.445095062 4.501200676 4.556747913 + O 5.631612778 3.036040783 9.343248367 + O 5.647269249 1.167254567 7.082105637 + O 5.724190712 0.988432705 2.22093606 + O 6.134665966 7.288070138 4.637161255 + O 6.62070179 5.395309861 9.343248367 + O 6.807219481 3.93015 2.223807812 + O 6.807219481 3.93015 7.010307789 + O 6.993737301 2.464990171 4.556747913 + O 7.479772782 0.572229894 9.423661232 + O 7.890248155 6.871867386 7.007435799 + O 7.967169737 6.693045346 2.295605421 + O 7.982826328 4.82425913 4.556747913 + O 8.169344043 3.359099177 9.343248367 + O 8.61998198 1.544156107 2.295605421 + O 8.813307023 1.521360906 7.007435799 + O 9.076292729 0 4.786499977 + O 9.37898705 6.191558329 9.423661232 + O 9.779932236 4.307051388 7.082105637 + O 9.896335577 4.463078348 2.22093606 + O 10.05154035 2.833638159 4.637161255 + O 10.37011812 1.096511873 9.423661232 + O 10.52532265 7.327371565 7.007435799 + O 10.64172623 7.483398644 2.295605421 + O 11.04267166 5.598891703 4.637161255 + O 11.34536598 3.93015 0 + O 11.60835121 2.408788887 2.22093606 + O 11.80167625 2.385994045 7.082105637 + O 12.25231454 0.571050676 4.556747913 + O 12.43883226 6.966190783 9.343248367 + O 12.45448873 5.097404567 7.082105637 + O 12.53141019 4.918582705 2.22093606 + O 12.94188545 3.357920138 4.637161255 + O 13.42792127 1.465159861 9.343248367 + H 0.258674353 2.688222647 2.297519922 + H 1.095962286 4.91661787 8.663564682 + H 2.001322508 2.420972347 8.663564682 + H 2.198731899 6.292170048 2.297519922 + H 2.457406282 1.12009275 7.084020138 + H 3.097284794 7.337590034 3.877064943 + H 3.709934711 4.452859879 8.663564682 + H 4.349813461 2.810057163 2.297519922 + H 4.608487606 5.498279746 7.084020138 + H 4.805896759 1.509177566 3.877064943 + H 5.711256981 6.873832341 3.877064943 + H 6.548545361 1.241927385 7.084020138 + H 7.065893834 6.618372647 2.297519922 + H 7.903181767 0.98646787 8.663564682 + H 8.808541989 6.351122347 8.663564682 + H 9.00595138 2.362020048 2.297519922 + H 9.264625763 5.05024275 7.084020138 + H 9.904504275 3.407440034 3.877064943 + H 10.51715419 0.522709879 8.663564682 + H 11.15703294 6.740207163 2.297519922 + H 11.41570709 1.568129746 7.084020138 + H 11.61311624 5.439327566 3.877064943 + H 12.51847646 2.943682341 3.877064943 + H 13.35576484 5.172077385 7.084020138 &END COORD &KIND H BASIS_SET DZV-GTH-BLYP diff --git a/tests/SE/regtest-2-1/H2O-MNDO.inp b/tests/SE/regtest-2-1/H2O-MNDO.inp index 74cf603aba..d2c4e5c229 100644 --- a/tests/SE/regtest-2-1/H2O-MNDO.inp +++ b/tests/SE/regtest-2-1/H2O-MNDO.inp @@ -4,7 +4,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/H2O-PDDG.inp b/tests/SE/regtest-2-1/H2O-PDDG.inp index f98881099d..0c511ad379 100644 --- a/tests/SE/regtest-2-1/H2O-PDDG.inp +++ b/tests/SE/regtest-2-1/H2O-PDDG.inp @@ -4,7 +4,7 @@ &QS METHOD PDG &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/NO2-ROKS.inp b/tests/SE/regtest-2-1/NO2-ROKS.inp index 02865e01f2..77dd3bc581 100644 --- a/tests/SE/regtest-2-1/NO2-ROKS.inp +++ b/tests/SE/regtest-2-1/NO2-ROKS.inp @@ -29,7 +29,7 @@ EXTRAPOLATION use_prev_p METHOD PM3 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/O-ROKS.inp b/tests/SE/regtest-2-1/O-ROKS.inp index ff5a4669e1..60571080c8 100644 --- a/tests/SE/regtest-2-1/O-ROKS.inp +++ b/tests/SE/regtest-2-1/O-ROKS.inp @@ -18,7 +18,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/O2-ROKS-PM6.inp b/tests/SE/regtest-2-1/O2-ROKS-PM6.inp index 8b4a0ec005..6f471d0eed 100644 --- a/tests/SE/regtest-2-1/O2-ROKS-PM6.inp +++ b/tests/SE/regtest-2-1/O2-ROKS-PM6.inp @@ -26,7 +26,7 @@ &QS METHOD PM6 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/O2-ROKS.inp b/tests/SE/regtest-2-1/O2-ROKS.inp index 246dfbace4..064f6dbce9 100644 --- a/tests/SE/regtest-2-1/O2-ROKS.inp +++ b/tests/SE/regtest-2-1/O2-ROKS.inp @@ -26,7 +26,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/b2h6_pm6.inp b/tests/SE/regtest-2-1/b2h6_pm6.inp index 3a00bee6d6..7f44bcb006 100644 --- a/tests/SE/regtest-2-1/b2h6_pm6.inp +++ b/tests/SE/regtest-2-1/b2h6_pm6.inp @@ -17,14 +17,14 @@ PERIODIC NONE &END CELL &COORD - B 0.8831 0.0000 0.0000 + B 0.8831 0.0000 0.0000 B -0.8831 0.0000 0.0000 - H 0.0000 0.0000 0.9869 - H 0.0000 0.0000 -0.9869 - H 1.4655 1.0504 0.0000 - H 1.4655 -1.0504 0.0000 - H -1.4655 1.0504 0.0000 - H -1.4655 -1.0504 0.0000 + H 0.0000 0.0000 0.9869 + H 0.0000 0.0000 -0.9869 + H 1.4655 1.0504 0.0000 + H 1.4655 -1.0504 0.0000 + H -1.4655 1.0504 0.0000 + H -1.4655 -1.0504 0.0000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/c2h4.inp b/tests/SE/regtest-2-1/c2h4.inp index db78169922..e043aa1151 100644 --- a/tests/SE/regtest-2-1/c2h4.inp +++ b/tests/SE/regtest-2-1/c2h4.inp @@ -4,7 +4,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/ch2o.inp b/tests/SE/regtest-2-1/ch2o.inp index e4bc4ed2ef..5e2dbba88d 100644 --- a/tests/SE/regtest-2-1/ch2o.inp +++ b/tests/SE/regtest-2-1/ch2o.inp @@ -8,7 +8,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF @@ -21,10 +21,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/ch2o_pm6.inp b/tests/SE/regtest-2-1/ch2o_pm6.inp index 8725602ec2..827794a9a6 100644 --- a/tests/SE/regtest-2-1/ch2o_pm6.inp +++ b/tests/SE/regtest-2-1/ch2o_pm6.inp @@ -17,10 +17,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/ch4-ot.inp b/tests/SE/regtest-2-1/ch4-ot.inp index 9ee152135c..90b78918ab 100644 --- a/tests/SE/regtest-2-1/ch4-ot.inp +++ b/tests/SE/regtest-2-1/ch4-ot.inp @@ -4,7 +4,7 @@ &QS METHOD PM3 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/ch4-restart.inp b/tests/SE/regtest-2-1/ch4-restart.inp index 3effdde7a5..4439cd13d5 100644 --- a/tests/SE/regtest-2-1/ch4-restart.inp +++ b/tests/SE/regtest-2-1/ch4-restart.inp @@ -5,7 +5,7 @@ &QS METHOD PM3 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/ch4.inp b/tests/SE/regtest-2-1/ch4.inp index c16aca3af5..9cf5ffa684 100644 --- a/tests/SE/regtest-2-1/ch4.inp +++ b/tests/SE/regtest-2-1/ch4.inp @@ -5,7 +5,7 @@ &QS METHOD PM3 &SE - + &END &END QS diff --git a/tests/SE/regtest-2-1/h2o.inp b/tests/SE/regtest-2-1/h2o.inp index 3f17440770..9db3e33b1d 100644 --- a/tests/SE/regtest-2-1/h2o.inp +++ b/tests/SE/regtest-2-1/h2o.inp @@ -4,7 +4,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/h2o_lsd-ot.inp b/tests/SE/regtest-2-1/h2o_lsd-ot.inp index bbeab1f153..e877c34700 100644 --- a/tests/SE/regtest-2-1/h2o_lsd-ot.inp +++ b/tests/SE/regtest-2-1/h2o_lsd-ot.inp @@ -6,7 +6,7 @@ EXTRAPOLATION use_guess METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/h2o_lsd.inp b/tests/SE/regtest-2-1/h2o_lsd.inp index 8782ab01ab..e81c87fda6 100644 --- a/tests/SE/regtest-2-1/h2o_lsd.inp +++ b/tests/SE/regtest-2-1/h2o_lsd.inp @@ -5,7 +5,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/h2op.inp b/tests/SE/regtest-2-1/h2op.inp index 04830b50ef..e86b757533 100644 --- a/tests/SE/regtest-2-1/h2op.inp +++ b/tests/SE/regtest-2-1/h2op.inp @@ -6,7 +6,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/hcl_z.inp b/tests/SE/regtest-2-1/hcl_z.inp index 30cf101ad7..c3098bb88a 100644 --- a/tests/SE/regtest-2-1/hcl_z.inp +++ b/tests/SE/regtest-2-1/hcl_z.inp @@ -28,8 +28,8 @@ ABC 30.0 30.0 30.0 &END CELL &COORD - H .00000000 .00000000 .00000000 - Cl .00000000 .00000000 1.40000000 + H .00000000 .00000000 .00000000 + Cl .00000000 .00000000 1.40000000 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest-2-1/hcn.inp b/tests/SE/regtest-2-1/hcn.inp index 744544d62e..b9d5e4f9f3 100644 --- a/tests/SE/regtest-2-1/hcn.inp +++ b/tests/SE/regtest-2-1/hcn.inp @@ -4,7 +4,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/hcn_pm6.inp b/tests/SE/regtest-2-1/hcn_pm6.inp index ba072b10d6..4539b1f35b 100644 --- a/tests/SE/regtest-2-1/hcn_pm6.inp +++ b/tests/SE/regtest-2-1/hcn_pm6.inp @@ -17,9 +17,9 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 0.000000 - N 1.226834 0.000000 0.000000 - H -0.978566 0.000000 0.000000 + C 0.000000 0.000000 0.000000 + N 1.226834 0.000000 0.000000 + H -0.978566 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-1/hf.inp b/tests/SE/regtest-2-1/hf.inp index e85a28add5..b6a85d2450 100644 --- a/tests/SE/regtest-2-1/hf.inp +++ b/tests/SE/regtest-2-1/hf.inp @@ -4,7 +4,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/hf_z.inp b/tests/SE/regtest-2-1/hf_z.inp index 7b716d162b..55e5a51e20 100644 --- a/tests/SE/regtest-2-1/hf_z.inp +++ b/tests/SE/regtest-2-1/hf_z.inp @@ -4,7 +4,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/nh4.inp b/tests/SE/regtest-2-1/nh4.inp index 85d84742b8..3e0e070fa4 100644 --- a/tests/SE/regtest-2-1/nh4.inp +++ b/tests/SE/regtest-2-1/nh4.inp @@ -5,7 +5,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-1/st.inp b/tests/SE/regtest-2-1/st.inp index d20b3cf66d..b734465aba 100644 --- a/tests/SE/regtest-2-1/st.inp +++ b/tests/SE/regtest-2-1/st.inp @@ -4,7 +4,7 @@ &QS METHOD MNDO &SE - + &END &END QS &SCF diff --git a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp index 28b5a9848e..a90cdb0c2d 100644 --- a/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp +++ b/tests/SE/regtest-2-2/Pt-cis-2xpet3Cl2-si.inp @@ -25,7 +25,7 @@ &SE &MEMORY MAX_MEMORY 100 - COMPRESS + COMPRESS &END &END &END QS diff --git a/tests/SE/regtest-2-2/ZrF2-PM6.inp b/tests/SE/regtest-2-2/ZrF2-PM6.inp index b1a7eeaf55..dc7c5fc485 100644 --- a/tests/SE/regtest-2-2/ZrF2-PM6.inp +++ b/tests/SE/regtest-2-2/ZrF2-PM6.inp @@ -21,7 +21,7 @@ METHOD DIRECT_P_MIXING ALPHA 0.1 &END - &OT + &OT ROTATION LINESEARCH 3PNT MINIMIZER CG diff --git a/tests/SE/regtest-2-2/c2h5cl.inp b/tests/SE/regtest-2-2/c2h5cl.inp index 4fbc822e96..f3df6cbc49 100644 --- a/tests/SE/regtest-2-2/c2h5cl.inp +++ b/tests/SE/regtest-2-2/c2h5cl.inp @@ -9,7 +9,7 @@ METHOD Quickstep &DFT CHARGE 0 - + &QS METHOD PM6 &SE @@ -31,7 +31,7 @@ METHOD DIRECT_P_MIXING ALPHA 0.1 &END - &OT + &OT MINIMIZER DIIS PRECONDITIONER NONE &END diff --git a/tests/SE/regtest-2-2/ch2o.inp b/tests/SE/regtest-2-2/ch2o.inp index e4bc4ed2ef..5e2dbba88d 100644 --- a/tests/SE/regtest-2-2/ch2o.inp +++ b/tests/SE/regtest-2-2/ch2o.inp @@ -8,7 +8,7 @@ &QS METHOD AM1 &SE - + &END &END QS &SCF @@ -21,10 +21,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp b/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp index ff0f3b6cc2..d6e92573f5 100644 --- a/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp +++ b/tests/SE/regtest-2-2/scan_zn_1w_cp2k.inp @@ -28,13 +28,13 @@ &END SCF_GUESS atomic &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 4 + EPS_SCF 1.0E-6 + MAX_SCF 4 &END OUTER_SCF &OT ON - MINIMIZER DIIS - N_DIIS 7 - PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &PRINT &RESTART OFF @@ -48,7 +48,7 @@ &END XC_FUNCTIONAL &END XC &END DFT - + &SUBSYS &TOPOLOGY CONNECTIVITY OFF @@ -58,7 +58,7 @@ &CELL ABC 15.0 15.0 15.0 &END CELL - + &KIND H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-PBE-q1 @@ -71,7 +71,7 @@ BASIS_SET TZV-GTH-q12-confined POTENTIAL GTH-PBE-q12 &END KIND - + &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/SE/regtest-2-2/sio2.inp b/tests/SE/regtest-2-2/sio2.inp index 21b4a4a217..f480b22457 100644 --- a/tests/SE/regtest-2-2/sio2.inp +++ b/tests/SE/regtest-2-2/sio2.inp @@ -9,7 +9,7 @@ METHOD Quickstep &DFT CHARGE 0 - + &QS METHOD PM6 &SE @@ -31,7 +31,7 @@ METHOD DIRECT_P_MIXING ALPHA 0.1 &END - &OT + &OT MINIMIZER DIIS PRECONDITIONER NONE &END diff --git a/tests/SE/regtest-2-2/stp1.inp b/tests/SE/regtest-2-2/stp1.inp index a5bd76e80f..badef12203 100644 --- a/tests/SE/regtest-2-2/stp1.inp +++ b/tests/SE/regtest-2-2/stp1.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &QS - METHOD PM6 + METHOD PM6 &SE &END &END QS diff --git a/tests/SE/regtest-2-2/stp2.inp b/tests/SE/regtest-2-2/stp2.inp index a7156e6710..8e5e7ac08f 100644 --- a/tests/SE/regtest-2-2/stp2.inp +++ b/tests/SE/regtest-2-2/stp2.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &QS - METHOD PM6 + METHOD PM6 &SE &END &END QS diff --git a/tests/SE/regtest-2-2/stp3.inp b/tests/SE/regtest-2-2/stp3.inp index bab6b7ab53..6b36a2bb1b 100644 --- a/tests/SE/regtest-2-2/stp3.inp +++ b/tests/SE/regtest-2-2/stp3.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &QS - METHOD PM6 + METHOD PM6 &SE &END &END QS diff --git a/tests/SE/regtest-2-2/stp4.inp b/tests/SE/regtest-2-2/stp4.inp index 7bd78b9e42..a13ec4d153 100644 --- a/tests/SE/regtest-2-2/stp4.inp +++ b/tests/SE/regtest-2-2/stp4.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &QS - METHOD PM6 + METHOD PM6 &SE &END &END QS diff --git a/tests/SE/regtest-2-2/stp6.inp b/tests/SE/regtest-2-2/stp6.inp index 1e03e1b347..03e8017e6b 100644 --- a/tests/SE/regtest-2-2/stp6.inp +++ b/tests/SE/regtest-2-2/stp6.inp @@ -2,7 +2,7 @@ METHOD Quickstep &DFT &QS - METHOD PM6 + METHOD PM6 &SE &END &END QS diff --git a/tests/SE/regtest-2-2/zn_1w_debug.inp b/tests/SE/regtest-2-2/zn_1w_debug.inp index 347ece3cc2..9d6e9ea6e9 100644 --- a/tests/SE/regtest-2-2/zn_1w_debug.inp +++ b/tests/SE/regtest-2-2/zn_1w_debug.inp @@ -27,12 +27,12 @@ &END SCF_GUESS mopac &OUTER_SCF - EPS_SCF 1.0E-6 - MAX_SCF 10 + EPS_SCF 1.0E-6 + MAX_SCF 10 &END OUTER_SCF &OT ON - MINIMIZER CG - PRECONDITIONER FULL_ALL + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT &PRINT &RESTART OFF @@ -42,7 +42,7 @@ &END &END SCF &END DFT - + &SUBSYS &TOPOLOGY CONNECTIVITY OFF @@ -52,7 +52,7 @@ &CELL ABC 15.0 15.0 15.0 &END CELL - + &KIND H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-PBE-q1 @@ -65,7 +65,7 @@ BASIS_SET TZV-GTH-q12-confined POTENTIAL GTH-PBE-q12 &END KIND - + &END SUBSYS &END FORCE_EVAL &GLOBAL diff --git a/tests/SE/regtest-3-1/H-0.inp b/tests/SE/regtest-3-1/H-0.inp index 0d9fc9b326..c8abe459c1 100644 --- a/tests/SE/regtest-3-1/H-0.inp +++ b/tests/SE/regtest-3-1/H-0.inp @@ -44,7 +44,7 @@ ABC 10.0 10.0 10.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-1/H2-0.inp b/tests/SE/regtest-3-1/H2-0.inp index 830718f236..c08e179efb 100644 --- a/tests/SE/regtest-3-1/H2-0.inp +++ b/tests/SE/regtest-3-1/H2-0.inp @@ -44,8 +44,8 @@ ABC 15.0 15.0 15.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 1.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 1.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-1/H2.inp b/tests/SE/regtest-3-1/H2.inp index 8eaf6d55c9..9ed2a715e0 100644 --- a/tests/SE/regtest-3-1/H2.inp +++ b/tests/SE/regtest-3-1/H2.inp @@ -45,8 +45,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 12.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 12.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-2/H2O-3.inp b/tests/SE/regtest-3-2/H2O-3.inp index 0370dc9f2e..ff8088e2d5 100644 --- a/tests/SE/regtest-3-2/H2O-3.inp +++ b/tests/SE/regtest-3-2/H2O-3.inp @@ -25,7 +25,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-2/H2_check.inp b/tests/SE/regtest-3-2/H2_check.inp index 314b37af17..5f4f5d2419 100644 --- a/tests/SE/regtest-3-2/H2_check.inp +++ b/tests/SE/regtest-3-2/H2_check.inp @@ -37,8 +37,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - H 0.000000 0.000000 12.000000 + H 0.000000 0.000000 0.000000 + H 0.000000 0.000000 12.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest-3-2/N3-rp_colvar.inp b/tests/SE/regtest-3-2/N3-rp_colvar.inp index 417226faa0..8bec040148 100644 --- a/tests/SE/regtest-3-2/N3-rp_colvar.inp +++ b/tests/SE/regtest-3-2/N3-rp_colvar.inp @@ -49,21 +49,21 @@ &END CELL &COLVAR &REACTION_PATH - LAMBDA 5.0 + LAMBDA 5.0 STEP_SIZE 0.01 RANGE -2.0 37.0 VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T &MAP RANGE 2 12 RANGE 2 12 GRID_SPACING 0.5 GRID_SPACING 0.5 &END - &COLVAR + &COLVAR &DISTANCE ATOMS 26 32 - &END + &END &END FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T &COLVAR @@ -150,7 +150,7 @@ TARGET 5 COLVAR 1 INTERMOLECULAR - &RESTRAINT + &RESTRAINT K 0.1 &END &END diff --git a/tests/SE/regtest-3-2/Periclase.inp b/tests/SE/regtest-3-2/Periclase.inp index 900381b601..018508ab64 100644 --- a/tests/SE/regtest-3-2/Periclase.inp +++ b/tests/SE/regtest-3-2/Periclase.inp @@ -22,7 +22,7 @@ MAX_SCF 50 EPS_SCF 1.0E-6 SCF_GUESS mopac - &OT + &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END @@ -35,7 +35,7 @@ &SUBSYS &CELL # this is the wrong cell but it's just to test the parse of the CIF - ABC 4.175 4.175 4.175 + ABC 4.175 4.175 4.175 &END CELL &TOPOLOGY COORDINATE CIF diff --git a/tests/SE/regtest-3-2/Periclase_2.inp b/tests/SE/regtest-3-2/Periclase_2.inp index 8c56fbe0d5..b7edfaaf7c 100644 --- a/tests/SE/regtest-3-2/Periclase_2.inp +++ b/tests/SE/regtest-3-2/Periclase_2.inp @@ -22,7 +22,7 @@ MAX_SCF 30 EPS_SCF 1.0E-5 SCF_GUESS mopac - &OT + &OT MINIMIZER CG LINESEARCH 3PNT PRECONDITIONER FULL_SINGLE_INVERSE diff --git a/tests/SE/regtest-3-2/SiO2.inp b/tests/SE/regtest-3-2/SiO2.inp index 9a09af696f..ebc8539cd4 100644 --- a/tests/SE/regtest-3-2/SiO2.inp +++ b/tests/SE/regtest-3-2/SiO2.inp @@ -50,20 +50,20 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 4.91300 4.91300 5.40520 + ABC [angstrom] 4.91300 4.91300 5.40520 ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 &END CELL &COORD SCALED - SI1 0.47010 -0.00000 0.33333 - OX1 0.41360 0.26760 0.21410 - SI1 0.00000 0.47010 0.66667 - OX1 0.73240 0.14600 0.54743 - SI1 0.52990 0.52990 0.00000 - OX1 0.85400 0.58640 0.88077 - OX1 0.26760 0.41360 0.78590 - OX1 0.14600 0.73240 0.45257 - OX1 0.58640 0.85400 0.11923 + SI1 0.47010 -0.00000 0.33333 + OX1 0.41360 0.26760 0.21410 + SI1 0.00000 0.47010 0.66667 + OX1 0.73240 0.14600 0.54743 + SI1 0.52990 0.52990 0.00000 + OX1 0.85400 0.58640 0.88077 + OX1 0.26760 0.41360 0.78590 + OX1 0.14600 0.73240 0.45257 + OX1 0.58640 0.85400 0.11923 &END &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/SE/regtest-3-3/H2O-4.inp b/tests/SE/regtest-3-3/H2O-4.inp index a5bf94d8fa..54ac98604a 100644 --- a/tests/SE/regtest-3-3/H2O-4.inp +++ b/tests/SE/regtest-3-3/H2O-4.inp @@ -26,7 +26,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-3/LiH.inp b/tests/SE/regtest-3-3/LiH.inp index 8780b16717..dac7edbea1 100644 --- a/tests/SE/regtest-3-3/LiH.inp +++ b/tests/SE/regtest-3-3/LiH.inp @@ -24,7 +24,7 @@ &FORCE_EVAL METHOD Quickstep STRESS_TENSOR analytical -# STRESS_TENSOR numerical +# STRESS_TENSOR numerical &DFT &QS METHOD PM6 diff --git a/tests/SE/regtest-3-3/wfn_ex1.inp b/tests/SE/regtest-3-3/wfn_ex1.inp index 99c173395a..50659f9ae0 100644 --- a/tests/SE/regtest-3-3/wfn_ex1.inp +++ b/tests/SE/regtest-3-3/wfn_ex1.inp @@ -27,7 +27,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-3/wfn_ex2.inp b/tests/SE/regtest-3-3/wfn_ex2.inp index 98a817cc52..dca384f203 100644 --- a/tests/SE/regtest-3-3/wfn_ex2.inp +++ b/tests/SE/regtest-3-3/wfn_ex2.inp @@ -27,7 +27,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-3/wfn_ex3.inp b/tests/SE/regtest-3-3/wfn_ex3.inp index 2b3df0f6ac..730b048c38 100644 --- a/tests/SE/regtest-3-3/wfn_ex3.inp +++ b/tests/SE/regtest-3-3/wfn_ex3.inp @@ -26,7 +26,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-3/wfn_ex4.inp b/tests/SE/regtest-3-3/wfn_ex4.inp index 57fcde1bac..94ac733ccc 100644 --- a/tests/SE/regtest-3-3/wfn_ex4.inp +++ b/tests/SE/regtest-3-3/wfn_ex4.inp @@ -26,7 +26,7 @@ &RESTART OFF &END &END - &OT + &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS N_DIIS 9 diff --git a/tests/SE/regtest-3-4/Co_complex.inp b/tests/SE/regtest-3-4/Co_complex.inp index 5e48d206c2..068c6764b4 100644 --- a/tests/SE/regtest-3-4/Co_complex.inp +++ b/tests/SE/regtest-3-4/Co_complex.inp @@ -26,7 +26,7 @@ MAX_SCF 10 EPS_SCF 1.0E-5 SCF_GUESS mopac - &OT + &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END @@ -34,7 +34,7 @@ &END DFT &SUBSYS &CELL - a [angstrom] 5.817 0.000 0.000 + a [angstrom] 5.817 0.000 0.000 b [angstrom] 1.996 6.536 0.000 c [angstrom] 1.765 -0.011 12.135 &END CELL diff --git a/tests/SE/regtest-3-4/N3_dp_md.inp b/tests/SE/regtest-3-4/N3_dp_md.inp index 530cef2467..aa1ef977a7 100644 --- a/tests/SE/regtest-3-4/N3_dp_md.inp +++ b/tests/SE/regtest-3-4/N3_dp_md.inp @@ -49,21 +49,21 @@ &END CELL &COLVAR &DISTANCE_FROM_PATH - LAMBDA 5.0 + LAMBDA 5.0 STEP_SIZE 0.01 RANGE -2.0 37.0 VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T &MAP RANGE 2 12 RANGE 2 12 GRID_SPACING 0.5 GRID_SPACING 0.5 &END - &COLVAR + &COLVAR &DISTANCE ATOMS 26 32 - &END + &END &END FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T &COLVAR diff --git a/tests/SE/regtest-3-4/N3_rp_dp_md.inp b/tests/SE/regtest-3-4/N3_rp_dp_md.inp index f135ecec18..30ca6450cc 100644 --- a/tests/SE/regtest-3-4/N3_rp_dp_md.inp +++ b/tests/SE/regtest-3-4/N3_rp_dp_md.inp @@ -75,21 +75,21 @@ &END &COLVAR &DISTANCE_FROM_PATH - LAMBDA 15.0 + LAMBDA 15.0 STEP_SIZE 0.01 RANGE -2.0 37.0 VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T &MAP RANGE 2 12 RANGE 2 12 GRID_SPACING 0.5 GRID_SPACING 0.5 &END - &COLVAR + &COLVAR &DISTANCE ATOMS 26 32 - &END + &END &END FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T &COLVAR diff --git a/tests/SE/regtest-3-4/N3_rp_md.inp b/tests/SE/regtest-3-4/N3_rp_md.inp index 17062d2841..9cc5080d0a 100644 --- a/tests/SE/regtest-3-4/N3_rp_md.inp +++ b/tests/SE/regtest-3-4/N3_rp_md.inp @@ -49,21 +49,21 @@ &END CELL &COLVAR &REACTION_PATH - LAMBDA 5.0 + LAMBDA 5.0 STEP_SIZE 0.01 RANGE -2.0 37.0 VARIABLE T - FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T + FUNCTION 6.70208+3.8*sin(-0.131993*T+7.1788)+0.0678055*T &MAP RANGE 2 12 RANGE 2 12 GRID_SPACING 0.5 GRID_SPACING 0.5 &END - &COLVAR + &COLVAR &DISTANCE ATOMS 26 32 - &END + &END &END FUNCTION 7.34534+3.8*sin(-0.100683*T+5.23466)+0.0728908*T &COLVAR diff --git a/tests/SE/regtest-3-4/SiO2_lr_quad.inp b/tests/SE/regtest-3-4/SiO2_lr_quad.inp index 5520b1e3ec..78e5d932b8 100644 --- a/tests/SE/regtest-3-4/SiO2_lr_quad.inp +++ b/tests/SE/regtest-3-4/SiO2_lr_quad.inp @@ -54,20 +54,20 @@ &END DFT &SUBSYS &CELL - ABC [angstrom] 4.91300 4.91300 5.40520 + ABC [angstrom] 4.91300 4.91300 5.40520 ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000 &END CELL &COORD SCALED - SI1 0.47010 -0.00000 0.33333 - OX1 0.41360 0.26760 0.21410 - SI1 0.00000 0.47010 0.66667 - OX1 0.73240 0.14600 0.54743 - SI1 0.52990 0.52990 0.00000 - OX1 0.85400 0.58640 0.88077 - OX1 0.26760 0.41360 0.78590 - OX1 0.14600 0.73240 0.45257 - OX1 0.58640 0.85400 0.11923 + SI1 0.47010 -0.00000 0.33333 + OX1 0.41360 0.26760 0.21410 + SI1 0.00000 0.47010 0.66667 + OX1 0.73240 0.14600 0.54743 + SI1 0.52990 0.52990 0.00000 + OX1 0.85400 0.58640 0.88077 + OX1 0.26760 0.41360 0.78590 + OX1 0.14600 0.73240 0.45257 + OX1 0.58640 0.85400 0.11923 &END &TOPOLOGY CONNECTIVITY OFF diff --git a/tests/SE/regtest-3-4/gly_noangvel.inp b/tests/SE/regtest-3-4/gly_noangvel.inp index 2bcc1f518a..23075a1660 100644 --- a/tests/SE/regtest-3-4/gly_noangvel.inp +++ b/tests/SE/regtest-3-4/gly_noangvel.inp @@ -19,7 +19,7 @@ METHOD DIRECT_P_MIXING ALPHA 0.1 &END - &OT + &OT MINIMIZER DIIS PRECONDITIONER NONE &END diff --git a/tests/SE/regtest-4/4ring.inp b/tests/SE/regtest-4/4ring.inp index 5f912190e6..6846284bba 100644 --- a/tests/SE/regtest-4/4ring.inp +++ b/tests/SE/regtest-4/4ring.inp @@ -21,27 +21,27 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 +C 0.0000 1.0829 0.1339 +C 0.0000 -1.0829 0.1339 +C -1.0829 0.0000 -0.1339 +C 1.0829 0.0000 -0.1339 +H 0.0000 1.3984 1.1917 +H 0.0000 1.9863 -0.4993 +H 0.0000 -1.3984 1.1917 +H 0.0000 -1.9863 -0.4993 +H -1.3984 0.0000 -1.1917 +H -1.9863 0.0000 0.4993 +H 1.3984 0.0000 -1.1917 +H 1.9863 0.0000 0.4993 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 COORDINATE 0 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/4ring1.inp b/tests/SE/regtest-4/4ring1.inp index 5f912190e6..6846284bba 100644 --- a/tests/SE/regtest-4/4ring1.inp +++ b/tests/SE/regtest-4/4ring1.inp @@ -21,27 +21,27 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 +C 0.0000 1.0829 0.1339 +C 0.0000 -1.0829 0.1339 +C -1.0829 0.0000 -0.1339 +C 1.0829 0.0000 -0.1339 +H 0.0000 1.3984 1.1917 +H 0.0000 1.9863 -0.4993 +H 0.0000 -1.3984 1.1917 +H 0.0000 -1.9863 -0.4993 +H -1.3984 0.0000 -1.1917 +H -1.9863 0.0000 0.4993 +H 1.3984 0.0000 -1.1917 +H 1.9863 0.0000 0.4993 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 COORDINATE 0 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/4ring2.inp b/tests/SE/regtest-4/4ring2.inp index 5e11af6052..00c5c97265 100644 --- a/tests/SE/regtest-4/4ring2.inp +++ b/tests/SE/regtest-4/4ring2.inp @@ -21,27 +21,27 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 1.0829 0.1339 -C 0.0000 -1.0829 0.1339 -C -1.0829 0.0000 -0.1339 -C 1.0829 0.0000 -0.1339 -H 0.0000 1.3984 1.1917 -H 0.0000 1.9863 -0.4993 -H 0.0000 -1.3984 1.1917 -H 0.0000 -1.9863 -0.4993 -H -1.3984 0.0000 -1.1917 -H -1.9863 0.0000 0.4993 -H 1.3984 0.0000 -1.1917 -H 1.9863 0.0000 0.4993 +C 0.0000 1.0829 0.1339 +C 0.0000 -1.0829 0.1339 +C -1.0829 0.0000 -0.1339 +C 1.0829 0.0000 -0.1339 +H 0.0000 1.3984 1.1917 +H 0.0000 1.9863 -0.4993 +H 0.0000 -1.3984 1.1917 +H 0.0000 -1.9863 -0.4993 +H -1.3984 0.0000 -1.1917 +H -1.9863 0.0000 0.4993 +H 1.3984 0.0000 -1.1917 +H 1.9863 0.0000 0.4993 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 COORDINATE 2 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/5ring1.inp b/tests/SE/regtest-4/5ring1.inp index 816398af90..69ac09d17c 100644 --- a/tests/SE/regtest-4/5ring1.inp +++ b/tests/SE/regtest-4/5ring1.inp @@ -21,30 +21,30 @@ PERIODIC NONE &END CELL &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 +C 0.8190 -0.9550 0.2598 +C -0.0569 1.2899 0.1354 +C -1.2696 0.3179 0.0078 +C -0.6594 -1.1058 -0.1514 +C 1.1776 0.4494 -0.2521 +H 0.0447 1.6311 1.1819 +H -0.1676 2.1961 -0.4840 +H -1.9085 0.5740 -0.8546 +H -1.9140 0.3795 0.9017 +H -0.7123 -1.4222 -1.2097 +H -1.1952 -1.8702 0.4367 +H 1.4661 -1.7529 -0.1439 +H 0.9110 -0.9823 1.3629 +H 1.2916 0.4233 -1.3531 +H 2.1199 0.8453 0.1649 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 3 4 5 1 2 COORDINATE 0 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/5ring2.inp b/tests/SE/regtest-4/5ring2.inp index b5748ea11a..24c48b1b5d 100644 --- a/tests/SE/regtest-4/5ring2.inp +++ b/tests/SE/regtest-4/5ring2.inp @@ -21,30 +21,30 @@ PERIODIC NONE &END CELL &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 +C 0.8190 -0.9550 0.2598 +C -0.0569 1.2899 0.1354 +C -1.2696 0.3179 0.0078 +C -0.6594 -1.1058 -0.1514 +C 1.1776 0.4494 -0.2521 +H 0.0447 1.6311 1.1819 +H -0.1676 2.1961 -0.4840 +H -1.9085 0.5740 -0.8546 +H -1.9140 0.3795 0.9017 +H -0.7123 -1.4222 -1.2097 +H -1.1952 -1.8702 0.4367 +H 1.4661 -1.7529 -0.1439 +H 0.9110 -0.9823 1.3629 +H 1.2916 0.4233 -1.3531 +H 2.1199 0.8453 0.1649 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 3 4 5 1 2 COORDINATE 2 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/5ring3.inp b/tests/SE/regtest-4/5ring3.inp index 7ac1426043..a3970bb665 100644 --- a/tests/SE/regtest-4/5ring3.inp +++ b/tests/SE/regtest-4/5ring3.inp @@ -21,30 +21,30 @@ PERIODIC NONE &END CELL &COORD -C 0.8190 -0.9550 0.2598 -C -0.0569 1.2899 0.1354 -C -1.2696 0.3179 0.0078 -C -0.6594 -1.1058 -0.1514 -C 1.1776 0.4494 -0.2521 -H 0.0447 1.6311 1.1819 -H -0.1676 2.1961 -0.4840 -H -1.9085 0.5740 -0.8546 -H -1.9140 0.3795 0.9017 -H -0.7123 -1.4222 -1.2097 -H -1.1952 -1.8702 0.4367 -H 1.4661 -1.7529 -0.1439 -H 0.9110 -0.9823 1.3629 -H 1.2916 0.4233 -1.3531 -H 2.1199 0.8453 0.1649 +C 0.8190 -0.9550 0.2598 +C -0.0569 1.2899 0.1354 +C -1.2696 0.3179 0.0078 +C -0.6594 -1.1058 -0.1514 +C 1.1776 0.4494 -0.2521 +H 0.0447 1.6311 1.1819 +H -0.1676 2.1961 -0.4840 +H -1.9085 0.5740 -0.8546 +H -1.9140 0.3795 0.9017 +H -0.7123 -1.4222 -1.2097 +H -1.1952 -1.8702 0.4367 +H 1.4661 -1.7529 -0.1439 +H 0.9110 -0.9823 1.3629 +H 1.2916 0.4233 -1.3531 +H 2.1199 0.8453 0.1649 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 3 4 5 1 2 COORDINATE -2 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/6ring1.inp b/tests/SE/regtest-4/6ring1.inp index 1821381147..a6f6d0d82f 100644 --- a/tests/SE/regtest-4/6ring1.inp +++ b/tests/SE/regtest-4/6ring1.inp @@ -21,33 +21,33 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 +C 0.0000 -1.4676 0.2307 +C -1.2710 0.7338 0.2307 +C 1.2710 0.7338 0.2307 +C 0.0000 1.4676 -0.2307 +C -1.2710 -0.7338 -0.2307 +C 1.2710 -0.7338 -0.2307 +H 0.0000 -1.5309 1.3377 +H -1.3258 0.7654 1.3377 +H 1.3258 0.7654 1.3377 +H 0.0000 1.5309 -1.3377 +H -1.3258 -0.7654 -1.3377 +H 1.3258 -0.7654 -1.3377 +H 0.0000 -2.5085 -0.1424 +H -2.1724 1.2543 -0.1424 +H 2.1724 1.2543 -0.1424 +H 0.0000 2.5085 0.1424 +H -2.1724 -1.2543 0.1424 +H 2.1724 -1.2543 0.1424 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 5 6 COORDINATE 0 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/6ring2.inp b/tests/SE/regtest-4/6ring2.inp index c787047c38..4f0ab0ba14 100644 --- a/tests/SE/regtest-4/6ring2.inp +++ b/tests/SE/regtest-4/6ring2.inp @@ -21,26 +21,26 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 +C 0.0000 -1.4676 0.2307 +C -1.2710 0.7338 0.2307 +C 1.2710 0.7338 0.2307 +C 0.0000 1.4676 -0.2307 +C -1.2710 -0.7338 -0.2307 +C 1.2710 -0.7338 -0.2307 +H 0.0000 -1.5309 1.3377 +H -1.3258 0.7654 1.3377 +H 1.3258 0.7654 1.3377 +H 0.0000 1.5309 -1.3377 +H -1.3258 -0.7654 -1.3377 +H 1.3258 -0.7654 -1.3377 +H 0.0000 -2.5085 -0.1424 +H -2.1724 1.2543 -0.1424 +H 2.1724 1.2543 -0.1424 +H 0.0000 2.5085 0.1424 +H -2.1724 -1.2543 0.1424 +H 2.1724 -1.2543 0.1424 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 5 6 @@ -53,7 +53,7 @@ H 2.1724 -1.2543 0.1424 COORDINATE -2 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/6ring3.inp b/tests/SE/regtest-4/6ring3.inp index ad717e12dd..d9b9415009 100644 --- a/tests/SE/regtest-4/6ring3.inp +++ b/tests/SE/regtest-4/6ring3.inp @@ -21,33 +21,33 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 +C 0.0000 -1.4676 0.2307 +C -1.2710 0.7338 0.2307 +C 1.2710 0.7338 0.2307 +C 0.0000 1.4676 -0.2307 +C -1.2710 -0.7338 -0.2307 +C 1.2710 -0.7338 -0.2307 +H 0.0000 -1.5309 1.3377 +H -1.3258 0.7654 1.3377 +H 1.3258 0.7654 1.3377 +H 0.0000 1.5309 -1.3377 +H -1.3258 -0.7654 -1.3377 +H 1.3258 -0.7654 -1.3377 +H 0.0000 -2.5085 -0.1424 +H -2.1724 1.2543 -0.1424 +H 2.1724 1.2543 -0.1424 +H 0.0000 2.5085 0.1424 +H -2.1724 -1.2543 0.1424 +H 2.1724 -1.2543 0.1424 &END COORD - + &COLVAR &RING_PUCKERING ATOMS 1 2 3 4 5 6 COORDINATE 3 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/6ring4.inp b/tests/SE/regtest-4/6ring4.inp index 9e151ee508..5b9042b400 100644 --- a/tests/SE/regtest-4/6ring4.inp +++ b/tests/SE/regtest-4/6ring4.inp @@ -21,26 +21,26 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 +C 0.0000 -1.4676 0.2307 +C -1.2710 0.7338 0.2307 +C 1.2710 0.7338 0.2307 +C 0.0000 1.4676 -0.2307 +C -1.2710 -0.7338 -0.2307 +C 1.2710 -0.7338 -0.2307 +H 0.0000 -1.5309 1.3377 +H -1.3258 0.7654 1.3377 +H 1.3258 0.7654 1.3377 +H 0.0000 1.5309 -1.3377 +H -1.3258 -0.7654 -1.3377 +H 1.3258 -0.7654 -1.3377 +H 0.0000 -2.5085 -0.1424 +H -2.1724 1.2543 -0.1424 +H 2.1724 1.2543 -0.1424 +H 0.0000 2.5085 0.1424 +H -2.1724 -1.2543 0.1424 +H 2.1724 -1.2543 0.1424 &END COORD - + # Cramer Pople Theta Parameter &COLVAR &COMBINE_COLVAR @@ -64,7 +64,7 @@ H 2.1724 -1.2543 0.1424 &END &END - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest-4/6ring5.inp b/tests/SE/regtest-4/6ring5.inp index d87445f5da..2701a3cf4d 100644 --- a/tests/SE/regtest-4/6ring5.inp +++ b/tests/SE/regtest-4/6ring5.inp @@ -21,26 +21,26 @@ PERIODIC NONE &END CELL &COORD -C 0.0000 -1.4676 0.2307 -C -1.2710 0.7338 0.2307 -C 1.2710 0.7338 0.2307 -C 0.0000 1.4676 -0.2307 -C -1.2710 -0.7338 -0.2307 -C 1.2710 -0.7338 -0.2307 -H 0.0000 -1.5309 1.3377 -H -1.3258 0.7654 1.3377 -H 1.3258 0.7654 1.3377 -H 0.0000 1.5309 -1.3377 -H -1.3258 -0.7654 -1.3377 -H 1.3258 -0.7654 -1.3377 -H 0.0000 -2.5085 -0.1424 -H -2.1724 1.2543 -0.1424 -H 2.1724 1.2543 -0.1424 -H 0.0000 2.5085 0.1424 -H -2.1724 -1.2543 0.1424 -H 2.1724 -1.2543 0.1424 +C 0.0000 -1.4676 0.2307 +C -1.2710 0.7338 0.2307 +C 1.2710 0.7338 0.2307 +C 0.0000 1.4676 -0.2307 +C -1.2710 -0.7338 -0.2307 +C 1.2710 -0.7338 -0.2307 +H 0.0000 -1.5309 1.3377 +H -1.3258 0.7654 1.3377 +H 1.3258 0.7654 1.3377 +H 0.0000 1.5309 -1.3377 +H -1.3258 -0.7654 -1.3377 +H 1.3258 -0.7654 -1.3377 +H 0.0000 -2.5085 -0.1424 +H -2.1724 1.2543 -0.1424 +H 2.1724 1.2543 -0.1424 +H 0.0000 2.5085 0.1424 +H -2.1724 -1.2543 0.1424 +H 2.1724 -1.2543 0.1424 &END COORD - + &COLVAR &COMBINE_COLVAR &COLVAR @@ -88,7 +88,7 @@ H 2.1724 -1.2543 0.1424 &END RING_PUCKERING &END COLVAR - + &END SUBSYS &END FORCE_EVAL &MOTION diff --git a/tests/SE/regtest/b2h6_pm6.inp b/tests/SE/regtest/b2h6_pm6.inp index 1e78ae624b..0daf4049d6 100644 --- a/tests/SE/regtest/b2h6_pm6.inp +++ b/tests/SE/regtest/b2h6_pm6.inp @@ -17,14 +17,14 @@ PERIODIC NONE &END CELL &COORD - B 0.8831 0.0000 0.0000 + B 0.8831 0.0000 0.0000 B -0.8831 0.0000 0.0000 - H 0.0000 0.0000 0.9869 - H 0.0000 0.0000 -0.9869 - H 1.4655 1.0504 0.0000 - H 1.4655 -1.0504 0.0000 - H -1.4655 1.0504 0.0000 - H -1.4655 -1.0504 0.0000 + H 0.0000 0.0000 0.9869 + H 0.0000 0.0000 -0.9869 + H 1.4655 1.0504 0.0000 + H 1.4655 -1.0504 0.0000 + H -1.4655 1.0504 0.0000 + H -1.4655 -1.0504 0.0000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/ch2o.inp b/tests/SE/regtest/ch2o.inp index 0a23dd2046..567c5e514e 100644 --- a/tests/SE/regtest/ch2o.inp +++ b/tests/SE/regtest/ch2o.inp @@ -21,10 +21,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/ch2o_pm6.inp b/tests/SE/regtest/ch2o_pm6.inp index 6de18c5b6c..b5cb445cee 100644 --- a/tests/SE/regtest/ch2o_pm6.inp +++ b/tests/SE/regtest/ch2o_pm6.inp @@ -17,10 +17,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/geom.inp b/tests/SE/regtest/geom.inp index bb717392d2..6bda6fbecc 100644 --- a/tests/SE/regtest/geom.inp +++ b/tests/SE/regtest/geom.inp @@ -51,8 +51,8 @@ &END OT &PRINT &RESTART - &EACH - __ROOT__ 20 + &EACH + __ROOT__ 20 GEO_OPT 20 QS_SCF 20 &END diff --git a/tests/SE/regtest/h2o_gks_e.inp b/tests/SE/regtest/h2o_gks_e.inp index f63cfe1e29..c930c0fa59 100644 --- a/tests/SE/regtest/h2o_gks_e.inp +++ b/tests/SE/regtest/h2o_gks_e.inp @@ -13,7 +13,7 @@ MAX_SCF 20 &OT T PRECONDITIONER FULL_ALL - MINIMIZER CG + MINIMIZER CG LINESEARCH 3PNT &END OT &OUTER_SCF T diff --git a/tests/SE/regtest/h2o_gks_p.inp b/tests/SE/regtest/h2o_gks_p.inp index 27f19b8cab..294ceaadc8 100644 --- a/tests/SE/regtest/h2o_gks_p.inp +++ b/tests/SE/regtest/h2o_gks_p.inp @@ -11,7 +11,7 @@ &SCF EPS_SCF 1.0E-5 MAX_SCF 30 - &OT ON + &OT ON PRECONDITIONER FULL_ALL MINIMIZER DIIS &END OT diff --git a/tests/SE/regtest/h2po4.inp b/tests/SE/regtest/h2po4.inp index 65be6d94aa..532cd2b288 100644 --- a/tests/SE/regtest/h2po4.inp +++ b/tests/SE/regtest/h2po4.inp @@ -9,7 +9,7 @@ &END SE &END QS &SCF - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 50 EPS_SCF 1.0E-7 &OUTER_SCF @@ -59,11 +59,11 @@ H 6.801000 2.946000 0.142000 H 5.352000 3.000000 -0.270000 &END COORD - + &COLVAR &COORDINATION - # phosphate - ATOMS_FROM 1 + # phosphate + ATOMS_FROM 1 # 2 water oxygens ATOMS_TO 14 17 R0 5.5 @@ -88,13 +88,13 @@ &END PROGRAM_RUN_INFO &END PRINT &END COLVAR - + &COLVAR &COORDINATION #phosphate ATOMS_FROM 1 # 2 water oxygens - ATOMS_TO 14 17 + ATOMS_TO 14 17 R0 3.5 NN 12 ND 24 @@ -115,14 +115,14 @@ &MOTION &CONSTRAINT &FIXED_ATOMS - LIST 1 4 + LIST 1 4 &RESTRAINT K 9.0E-04 &END RESTRAINT &END FIXED_ATOMS &COLLECTIVE COLVAR 1 - INTERMOLECULAR T + INTERMOLECULAR T TARGET 2.0 &RESTRAINT K 0.005 @@ -150,7 +150,7 @@ &END ENERGY &END PRINT &END MD - + &END MOTION &GLOBAL PROJECT h2po4 diff --git a/tests/SE/regtest/hcn_pm6.inp b/tests/SE/regtest/hcn_pm6.inp index ec4b860c94..640703d183 100644 --- a/tests/SE/regtest/hcn_pm6.inp +++ b/tests/SE/regtest/hcn_pm6.inp @@ -17,9 +17,9 @@ PERIODIC NONE &END CELL &COORD - C 0.000000 0.000000 0.000000 - N 1.226834 0.000000 0.000000 - H -0.978566 0.000000 0.000000 + C 0.000000 0.000000 0.000000 + N 1.226834 0.000000 0.000000 + H -0.978566 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/SE/regtest/sih_x.inp b/tests/SE/regtest/sih_x.inp index 9864e1d529..9b6b662da6 100644 --- a/tests/SE/regtest/sih_x.inp +++ b/tests/SE/regtest/sih_x.inp @@ -36,8 +36,8 @@ PERIODIC NONE &END CELL &COORD - Si 0.0 0.0 0.0 - H 1.4 0.0 0.0 + Si 0.0 0.0 0.0 + H 1.4 0.0 0.0 &END COORD &PRINT &KINDS diff --git a/tests/SE/regtest/sih_y.inp b/tests/SE/regtest/sih_y.inp index ddf640c20c..0043568abc 100644 --- a/tests/SE/regtest/sih_y.inp +++ b/tests/SE/regtest/sih_y.inp @@ -36,7 +36,7 @@ PERIODIC NONE &END CELL &COORD - Si 0.0 0.0 0.0 + Si 0.0 0.0 0.0 H 0.0 1.4 0.0 &END COORD &PRINT diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp b/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp index 3c1b21c6c7..22db8956ab 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp @@ -7,15 +7,15 @@ &SWARM BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 + NUMBER_OF_WORKERS 1 MAX_ITER 500 &GLOBAL_OPT E_TARGET -0.028421532 - METHOD MINIMA_CRAWLING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY + METHOD MINIMA_CRAWLING + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY &END GLOBAL_OPT &END SWARM @@ -42,8 +42,8 @@ &VELOCITY_SOFTENING STEPS 20 - ALPHA 1.0 - DELTA 0.01 + ALPHA 1.0 + DELTA 0.01 &END VELOCITY_SOFTENING &PRINT @@ -69,15 +69,15 @@ &GEO_OPT OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG + MAX_ITER 300 + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG &BFGS TRUST_RADIUS [angstrom] 0.1 USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp index 22c7fb1c51..ad98204b0f 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp @@ -7,15 +7,15 @@ &SWARM BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 + NUMBER_OF_WORKERS 1 MAX_ITER 5 &GLOBAL_OPT E_TARGET -0.028421532 METHOD MINIMA_HOPPING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY &END GLOBAL_OPT &END SWARM @@ -42,8 +42,8 @@ &VELOCITY_SOFTENING STEPS 20 - ALPHA 1.0 - DELTA 0.01 + ALPHA 1.0 + DELTA 0.01 &END VELOCITY_SOFTENING &PRINT @@ -69,15 +69,15 @@ &GEO_OPT OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG + MAX_ITER 300 + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG &BFGS TRUST_RADIUS [angstrom] 0.1 USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. diff --git a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp index 587f3c7a4d..5dabd37d79 100644 --- a/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp +++ b/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp @@ -7,16 +7,16 @@ &SWARM BEHAVIOR GLOBAL_OPT - NUMBER_OF_WORKERS 1 + NUMBER_OF_WORKERS 1 REPLAY_COMMUNICATION_LOG LJ10_minhop_1.comlog MAX_ITER 100 &GLOBAL_OPT E_TARGET -0.028421532 METHOD MINIMA_HOPPING - &HISTORY - ENERGY_PRECISION 1.0e-5 - FINGERPRINT_PRECISION 1.0e-2 - &END HISTORY + &HISTORY + ENERGY_PRECISION 1.0e-5 + FINGERPRINT_PRECISION 1.0e-2 + &END HISTORY &END GLOBAL_OPT &END SWARM @@ -43,8 +43,8 @@ &VELOCITY_SOFTENING STEPS 20 - ALPHA 1.0 - DELTA 0.01 + ALPHA 1.0 + DELTA 0.01 &END VELOCITY_SOFTENING &PRINT @@ -70,15 +70,15 @@ &GEO_OPT OPTIMIZER BFGS - MAX_ITER 300 - &CG - MAX_STEEP_STEPS 3 - &LINE_SEARCH - &GOLD - INITIAL_STEP 1.0e-2 - &END GOLD - &END LINE_SEARCH - &END CG + MAX_ITER 300 + &CG + MAX_STEEP_STEPS 3 + &LINE_SEARCH + &GOLD + INITIAL_STEP 1.0e-2 + &END GOLD + &END LINE_SEARCH + &END CG &BFGS TRUST_RADIUS [angstrom] 0.1 USE_RAT_FUN_OPT ! otherwise LJ particle sth. get too close. diff --git a/tests/TAMC/regtest/dimer.inp b/tests/TAMC/regtest/dimer.inp index 364aeaed32..dc3a2452c8 100644 --- a/tests/TAMC/regtest/dimer.inp +++ b/tests/TAMC/regtest/dimer.inp @@ -13,9 +13,9 @@ @set zk 10.0 ! coupling constant for collective variables and atoms @set zmass 100.0 ! mass for collective variables @set zgamma 0.001 ! friction coefficient for lagrange equations for cvs -@set Tz 3000.0 ! temperature +@set Tz 3000.0 ! temperature @set Nz 1 ! number of steps to integrate z -@set dtz 0.5 ! time step to integrate the z +@set dtz 0.5 ! time step to integrate the z @set dt 1.0 ! time steps to integrate atoms @set N 1 ! the length of the mini-trajectory @set M 2 ! number of cycles/steps for the HMC part @@ -156,7 +156,7 @@ &end each add_last numeric &end molecular_states - &end + &end &end Localize &Print &MO_Cubes Medium @@ -270,8 +270,8 @@ Scale 1.0 Colvar 1 &end metavar - &EXT_LAGRANGE_SS0 - 0.44025202 + &EXT_LAGRANGE_SS0 + 0.44025202 &END EXT_LAGRANGE_SS0 &Print &Colvar diff --git a/tests/TMC/regtest/H2O.inp b/tests/TMC/regtest/H2O.inp index 6cf8b3bcb2..58ee7fc700 100644 --- a/tests/TMC/regtest/H2O.inp +++ b/tests/TMC/regtest/H2O.inp @@ -24,22 +24,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED diff --git a/tests/TMC/regtest/H2O_NH4.inp b/tests/TMC/regtest/H2O_NH4.inp index 67b26bcab4..3387b57a0a 100644 --- a/tests/TMC/regtest/H2O_NH4.inp +++ b/tests/TMC/regtest/H2O_NH4.inp @@ -38,22 +38,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &LENNARD-JONES diff --git a/tests/TMC/regtest/H2O_ice.inp b/tests/TMC/regtest/H2O_ice.inp index f1cf707d65..d59e8823c2 100644 --- a/tests/TMC/regtest/H2O_ice.inp +++ b/tests/TMC/regtest/H2O_ice.inp @@ -24,22 +24,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED diff --git a/tests/TMC/regtest/H2O_ice_2.inp b/tests/TMC/regtest/H2O_ice_2.inp index 8b0f126a14..1cec911060 100644 --- a/tests/TMC/regtest/H2O_ice_2.inp +++ b/tests/TMC/regtest/H2O_ice_2.inp @@ -24,22 +24,22 @@ THETA0 1.4 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 76 - SIGMA 3.1 + &LENNARD-JONES + ATOMS O O + EPSILON 76 + SIGMA 3.1 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1 + SIGMA 3.1 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1 + SIGMA 3.1 RCUT 5.0 &END LENNARD-JONES &END NONBONDED diff --git a/tests/TMC/regtest/TMC_1pot_H2ONH4.inp b/tests/TMC/regtest/TMC_1pot_H2ONH4.inp index 8457f6b59d..56017946bc 100644 --- a/tests/TMC/regtest/TMC_1pot_H2ONH4.inp +++ b/tests/TMC/regtest/TMC_1pot_H2ONH4.inp @@ -7,7 +7,7 @@ PROGRAM TMC RUN_TYPE TMC PRINT_LEVEL LOW - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC @@ -15,7 +15,7 @@ GROUP_ENERGY_NR 1 GROUP_CC_SIZE 0 NUM_MC_ELEM 100 - ENERGY_FILE_NAME H2O_NH4.inp + ENERGY_FILE_NAME H2O_NH4.inp TEMPERATURE 330 &MOVE_TYPE ATOM_TRANS SIZE 0.1 diff --git a/tests/TMC/regtest/TMC_NPT.inp b/tests/TMC/regtest/TMC_NPT.inp index ce38b0e51b..1b4694301f 100644 --- a/tests/TMC/regtest/TMC_NPT.inp +++ b/tests/TMC/regtest/TMC_NPT.inp @@ -6,7 +6,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_NPT_2pot.inp b/tests/TMC/regtest/TMC_NPT_2pot.inp index c0c27387d6..4c8c5688ad 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot.inp @@ -6,7 +6,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_NPT_2pot_2.inp b/tests/TMC/regtest/TMC_NPT_2pot_2.inp index b969af0909..77d961e1c4 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot_2.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot_2.inp @@ -6,7 +6,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_NPT_2pot_PT.inp b/tests/TMC/regtest/TMC_NPT_2pot_PT.inp index ecc493c002..1cacb69f64 100644 --- a/tests/TMC/regtest/TMC_NPT_2pot_PT.inp +++ b/tests/TMC/regtest/TMC_NPT_2pot_PT.inp @@ -6,7 +6,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_PT.inp b/tests/TMC/regtest/TMC_PT.inp index 0290a4b6a3..ee566a4798 100644 --- a/tests/TMC/regtest/TMC_PT.inp +++ b/tests/TMC/regtest/TMC_PT.inp @@ -6,7 +6,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_atom_swap_test.inp b/tests/TMC/regtest/TMC_atom_swap_test.inp index f5a465b95f..e8fc760d72 100644 --- a/tests/TMC/regtest/TMC_atom_swap_test.inp +++ b/tests/TMC/regtest/TMC_atom_swap_test.inp @@ -7,7 +7,7 @@ PROGRAM TMC RUN_TYPE TMC PRINT_LEVEL LOW - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC @@ -30,7 +30,7 @@ # &END &MOVE_TYPE ATOM_SWAP ATOMS O H - ATOMS O N + ATOMS O N PROB 20 &END NUM_MV_ELEM_IN_CELL 0 diff --git a/tests/TMC/regtest/TMC_prot_reorder.inp b/tests/TMC/regtest/TMC_prot_reorder.inp index a24bc165d0..5d6b48dad3 100644 --- a/tests/TMC/regtest/TMC_prot_reorder.inp +++ b/tests/TMC/regtest/TMC_prot_reorder.inp @@ -8,7 +8,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_sub_box.inp b/tests/TMC/regtest/TMC_sub_box.inp index f96d9a7566..f82b1e27d7 100644 --- a/tests/TMC/regtest/TMC_sub_box.inp +++ b/tests/TMC/regtest/TMC_sub_box.inp @@ -8,7 +8,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC @@ -35,7 +35,7 @@ PROB 1 &END &END NMC_MOVES - SUB_BOX 5.0 + SUB_BOX 5.0 NUM_MV_ELEM_IN_CELL 0 RND_DETERMINISTIC 42 ESIMATE_ACC_PROB .TRUE. diff --git a/tests/TMC/regtest/TMC_test_restart_0.inp b/tests/TMC/regtest/TMC_test_restart_0.inp index ccc255e844..f06a16b883 100644 --- a/tests/TMC/regtest/TMC_test_restart_0.inp +++ b/tests/TMC/regtest/TMC_test_restart_0.inp @@ -6,7 +6,7 @@ PROGRAM TMC RUN_TYPE TMC PRINT_LEVEL LOW - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest/TMC_test_restart_1.inp b/tests/TMC/regtest/TMC_test_restart_1.inp index 883351a6c9..75952a9618 100644 --- a/tests/TMC/regtest/TMC_test_restart_1.inp +++ b/tests/TMC/regtest/TMC_test_restart_1.inp @@ -1,4 +1,4 @@ -# second part for restarting +# second part for restarting # (takes the written restart file from restart test part 1) # filename written in tmc_restart.last # and do second part of calculation @@ -8,14 +8,14 @@ PROGRAM TMC RUN_TYPE TMC PRINT_LEVEL LOW - WALLTIME 00:01:30 + WALLTIME 00:01:30 &END GLOBAL &MOTION &TMC GROUP_ENERGY_SIZE 1 GROUP_ENERGY_NR 1 GROUP_CC_SIZE 0 - NUM_MC_ELEM 100 + NUM_MC_ELEM 100 ENERGY_FILE_NAME H2O.inp NR_TEMPERATURE 3 TEMPERATURE 300 460 diff --git a/tests/TMC/regtest/TMC_walltime.inp b/tests/TMC/regtest/TMC_walltime.inp index 8cbc027e5c..28bacd0e8d 100644 --- a/tests/TMC/regtest/TMC_walltime.inp +++ b/tests/TMC/regtest/TMC_walltime.inp @@ -7,7 +7,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:00:23 + WALLTIME 00:00:23 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest_ana_on_the_fly/H2O.inp b/tests/TMC/regtest_ana_on_the_fly/H2O.inp index 6cf8b3bcb2..58ee7fc700 100644 --- a/tests/TMC/regtest_ana_on_the_fly/H2O.inp +++ b/tests/TMC/regtest_ana_on_the_fly/H2O.inp @@ -24,22 +24,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp index dad7484d16..a1be6b3961 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp @@ -8,7 +8,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC @@ -52,7 +52,7 @@ PRINT_TEST_OUTPUT &TMC_ANALYSIS RESTART .FALSE. - G_R + G_R &END TMC_ANALYSIS &END TMC &END MOTION diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp index 9142f99208..c8cd9a507f 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp @@ -52,7 +52,7 @@ PRINT_CELL .TRUE. PRINT_ENERGIES .TRUE. RESTART_IN - RESTART_OUT # create a TMC restart file + RESTART_OUT # create a TMC restart file PRINT_ONLY_ACC .TRUE. PRINT_TEST_OUTPUT &END TMC diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp index ce68decd0e..29456d3f83 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp @@ -7,7 +7,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp index 3f27ba1ae0..ee15e1293d 100644 --- a/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp +++ b/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp @@ -7,7 +7,7 @@ RUN_TYPE TMC PRINT_LEVEL LOW #TRACE - WALLTIME 00:10:25 + WALLTIME 00:10:25 &END GLOBAL &MOTION &TMC diff --git a/tests/TMC/regtest_ana_post_proc/H2O.inp b/tests/TMC/regtest_ana_post_proc/H2O.inp index 6cf8b3bcb2..58ee7fc700 100644 --- a/tests/TMC/regtest_ana_post_proc/H2O.inp +++ b/tests/TMC/regtest_ana_post_proc/H2O.inp @@ -24,22 +24,22 @@ THETA0 1.82422 &END BEND &NONBONDED - &LENNARD-JONES - ATOMS O O - EPSILON 78.19580 - SIGMA 3.1655 + &LENNARD-JONES + ATOMS O O + EPSILON 78.19580 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS O H + &LENNARD-JONES + ATOMS O H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES - &LENNARD-JONES - ATOMS H H + &LENNARD-JONES + ATOMS H H EPSILON 0.0 - SIGMA 3.1655 + SIGMA 3.1655 RCUT 5.0 &END LENNARD-JONES &END NONBONDED diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp index 482dfcee66..fad20bc922 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp @@ -49,7 +49,7 @@ PRINT_CELL .TRUE. PRINT_ENERGIES .TRUE. RESTART_IN - RESTART_OUT # create TMC restart file + RESTART_OUT # create TMC restart file PRINT_ONLY_ACC .TRUE. PRINT_TEST_OUTPUT &END TMC diff --git a/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp b/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp index 1dd927ae28..767d01a7d3 100644 --- a/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp +++ b/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp @@ -49,7 +49,7 @@ PRINT_CELL .TRUE. PRINT_ENERGIES .TRUE. RESTART_IN - RESTART_OUT # create TMC restart file + RESTART_OUT # create TMC restart file PRINT_ONLY_ACC .TRUE. PRINT_TEST_OUTPUT &END TMC diff --git a/tests/optimize_input/regtest-1/argon-fit.inp b/tests/optimize_input/regtest-1/argon-fit.inp index 363272025a..2965f0b46f 100644 --- a/tests/optimize_input/regtest-1/argon-fit.inp +++ b/tests/optimize_input/regtest-1/argon-fit.inp @@ -66,19 +66,19 @@ Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 &END &PRINT &CELL - &EACH + &EACH MD 100 &END &END &FORCES - &EACH + &EACH MD 100 &END &END &TRAJECTORY - &EACH + &EACH MD 100 &END &END - &END + &END &END MOTION diff --git a/tests/optimize_input/regtest-1/argon-ref.inp b/tests/optimize_input/regtest-1/argon-ref.inp index 7920fccc84..79503bf4d8 100644 --- a/tests/optimize_input/regtest-1/argon-ref.inp +++ b/tests/optimize_input/regtest-1/argon-ref.inp @@ -66,19 +66,19 @@ Ar 7.3821811477948271E+00 4.1270919924567533E+00 -7.2659402775337623E-01 &END &PRINT &CELL - &EACH + &EACH MD 2 &END &END &FORCES - &EACH + &EACH MD 2 &END &END &TRAJECTORY - &EACH + &EACH MD 2 &END &END - &END + &END &END MOTION diff --git a/tests/optimize_input/regtest-1/driver-restart.inp b/tests/optimize_input/regtest-1/driver-restart.inp index a5dbd72635..b827983a75 100644 --- a/tests/optimize_input/regtest-1/driver-restart.inp +++ b/tests/optimize_input/regtest-1/driver-restart.inp @@ -25,18 +25,18 @@ &COMPARE_ENERGIES &EACH POWELL_OPT 5 - &END + &END &END &END &RESTART &EACH POWELL_OPT 5 - &END + &END &END &HISTORY &EACH POWELL_OPT 5 - &END + &END &END ! will be randomized by 10% ! RANDOMIZE_VARIABLES 10 diff --git a/tests/optimize_input/regtest-1/driver-stride.inp b/tests/optimize_input/regtest-1/driver-stride.inp index 5a73d6f4f6..e66c32d752 100644 --- a/tests/optimize_input/regtest-1/driver-stride.inp +++ b/tests/optimize_input/regtest-1/driver-stride.inp @@ -26,18 +26,18 @@ &COMPARE_ENERGIES &EACH POWELL_OPT 5 - &END + &END &END &END &RESTART &EACH POWELL_OPT 5 - &END + &END &END &HISTORY &EACH POWELL_OPT 5 - &END + &END &END ! will be randomized by 10% RANDOMIZE_VARIABLES 10 diff --git a/tests/optimize_input/regtest-1/driver.inp b/tests/optimize_input/regtest-1/driver.inp index 2afb89b685..5effb87765 100644 --- a/tests/optimize_input/regtest-1/driver.inp +++ b/tests/optimize_input/regtest-1/driver.inp @@ -23,18 +23,18 @@ &COMPARE_ENERGIES &EACH POWELL_OPT 5 - &END + &END &END &END &RESTART &EACH POWELL_OPT 5 - &END + &END &END &HISTORY &EACH POWELL_OPT 5 - &END + &END &END ! will be randomized by 10% RANDOMIZE_VARIABLES 10 diff --git a/tests/xTB/regtest-1/ch2o.inp b/tests/xTB/regtest-1/ch2o.inp index 2d62e79117..32747ed737 100644 --- a/tests/xTB/regtest-1/ch2o.inp +++ b/tests/xTB/regtest-1/ch2o.inp @@ -33,10 +33,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/ch2o_geo.inp b/tests/xTB/regtest-1/ch2o_geo.inp index dccfe685e5..c5fb882a7d 100644 --- a/tests/xTB/regtest-1/ch2o_geo.inp +++ b/tests/xTB/regtest-1/ch2o_geo.inp @@ -24,10 +24,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/ch2o_lsd.inp b/tests/xTB/regtest-1/ch2o_lsd.inp index dd2446f2b1..62edafd60d 100644 --- a/tests/xTB/regtest-1/ch2o_lsd.inp +++ b/tests/xTB/regtest-1/ch2o_lsd.inp @@ -33,10 +33,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/ch2o_smear.inp b/tests/xTB/regtest-1/ch2o_smear.inp index 7fa8ac3396..c95f6f8342 100644 --- a/tests/xTB/regtest-1/ch2o_smear.inp +++ b/tests/xTB/regtest-1/ch2o_smear.inp @@ -28,10 +28,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/h2.inp b/tests/xTB/regtest-1/h2.inp index dff9e3ffa0..cbf268011f 100644 --- a/tests/xTB/regtest-1/h2.inp +++ b/tests/xTB/regtest-1/h2.inp @@ -26,14 +26,14 @@ &END CELL &COORD UNIT bohr - H 0.000000 0.000000 0.000000 - H 1.360000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 1.360000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2 - RUN_TYPE DEBUG + RUN_TYPE DEBUG PRINT_LEVEL LOW &END GLOBAL &DEBUG diff --git a/tests/xTB/regtest-1/h2_kab.inp b/tests/xTB/regtest-1/h2_kab.inp index 9d16450bf8..21d18edb0c 100644 --- a/tests/xTB/regtest-1/h2_kab.inp +++ b/tests/xTB/regtest-1/h2_kab.inp @@ -27,14 +27,14 @@ &END CELL &COORD UNIT bohr - H 0.000000 0.000000 0.000000 - H 1.360000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + H 1.360000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2 - RUN_TYPE DEBUG + RUN_TYPE DEBUG PRINT_LEVEL LOW &END GLOBAL &DEBUG diff --git a/tests/xTB/regtest-1/h2o-atprop.inp b/tests/xTB/regtest-1/h2o-atprop.inp index e47ab13dd3..3cebf2f1dc 100644 --- a/tests/xTB/regtest-1/h2o-atprop.inp +++ b/tests/xTB/regtest-1/h2o-atprop.inp @@ -2,18 +2,18 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T COULOMB_INTERACTION T TB3_INTERACTION T - &END + &END &END QS &SCF SCF_GUESS MOPAC diff --git a/tests/xTB/regtest-1/h2o-atprop0.inp b/tests/xTB/regtest-1/h2o-atprop0.inp index 81298a58c9..0c6c387742 100644 --- a/tests/xTB/regtest-1/h2o-atprop0.inp +++ b/tests/xTB/regtest-1/h2o-atprop0.inp @@ -2,13 +2,13 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T COULOMB_INTERACTION F @@ -16,7 +16,7 @@ &PARAMETER DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER - &END + &END &END QS &SCF SCF_GUESS MOPAC diff --git a/tests/xTB/regtest-1/h2o-md.inp b/tests/xTB/regtest-1/h2o-md.inp index e3786838ef..a399ca09e9 100644 --- a/tests/xTB/regtest-1/h2o-md.inp +++ b/tests/xTB/regtest-1/h2o-md.inp @@ -1,13 +1,13 @@ &FORCE_EVAL &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T &PARAMETER DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER - &END + &END &END QS &SCF SCF_GUESS MOPAC diff --git a/tests/xTB/regtest-1/h2o_str.inp b/tests/xTB/regtest-1/h2o_str.inp index 06eff8ad36..70485b4ce3 100644 --- a/tests/xTB/regtest-1/h2o_str.inp +++ b/tests/xTB/regtest-1/h2o_str.inp @@ -3,10 +3,10 @@ STRESS_TENSOR ANALYTICAL &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T - &END + &END EPS_DEFAULT 1.E-14 &END QS &SCF @@ -19,7 +19,7 @@ EPS_SCF 1.e-7 &END SCF &KPOINTS - SCHEME NONE + SCHEME NONE &END KPOINTS &POISSON &EWALD @@ -32,13 +32,13 @@ MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END &CELL - ABC 5.0 5.0 10.0 + ABC 5.0 5.0 10.0 MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - O -4.583 5.333 1.560 - H -3.777 5.331 0.943 - H -5.081 4.589 1.176 + O -4.583 5.333 1.560 + H -3.777 5.331 0.943 + H -5.081 4.589 1.176 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-1/hf.inp b/tests/xTB/regtest-1/hf.inp index 54453707fb..16d1061c10 100644 --- a/tests/xTB/regtest-1/hf.inp +++ b/tests/xTB/regtest-1/hf.inp @@ -46,14 +46,14 @@ MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.980000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.980000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT HF - RUN_TYPE DEBUG + RUN_TYPE DEBUG #RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/xTB/regtest-1/si_geo.inp b/tests/xTB/regtest-1/si_geo.inp index 7a3bd0cd54..1c94e68170 100644 --- a/tests/xTB/regtest-1/si_geo.inp +++ b/tests/xTB/regtest-1/si_geo.inp @@ -50,7 +50,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE GEO_OPT + RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/xTB/regtest-1/si_kp.inp b/tests/xTB/regtest-1/si_kp.inp index bd175d27ea..ce44e34b81 100644 --- a/tests/xTB/regtest-1/si_kp.inp +++ b/tests/xTB/regtest-1/si_kp.inp @@ -67,7 +67,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE GEO_OPT + RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/xTB/regtest-1/si_test.inp b/tests/xTB/regtest-1/si_test.inp index 9314c3a9be..b5c5084ba5 100644 --- a/tests/xTB/regtest-1/si_test.inp +++ b/tests/xTB/regtest-1/si_test.inp @@ -51,7 +51,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE DEBUG + RUN_TYPE DEBUG PRINT_LEVEL LOW &END GLOBAL &DEBUG diff --git a/tests/xTB/regtest-1/tmol.inp b/tests/xTB/regtest-1/tmol.inp index f740c4a79c..3795d376ce 100644 --- a/tests/xTB/regtest-1/tmol.inp +++ b/tests/xTB/regtest-1/tmol.inp @@ -21,30 +21,30 @@ &END CELL &COORD UNIT bohr - Ge -3.39874643043472 -4.01470780614121 -0.44939364256650 - C -1.83012419531724 -0.72898048268275 0.01105957740361 - C -3.33584401225513 1.39014235858404 0.46266593519790 - C -2.27540995739323 3.78067702202717 0.62560750762232 - C 0.29306369000571 4.12684813184200 0.22933334952560 - C 1.78325801486577 2.03199469277215 -0.26784602698338 + Ge -3.39874643043472 -4.01470780614121 -0.44939364256650 + C -1.83012419531724 -0.72898048268275 0.01105957740361 + C -3.33584401225513 1.39014235858404 0.46266593519790 + C -2.27540995739323 3.78067702202717 0.62560750762232 + C 0.29306369000571 4.12684813184200 0.22933334952560 + C 1.78325801486577 2.03199469277215 -0.26784602698338 C 0.77987061431911 -0.39885893080704 -0.26853941047668 - Br 5.32464879107919 2.28349004134681 -1.15978603272256 - Se 1.42499916195133 7.58476231230337 0.30358879914351 - H 2.41203752045514 7.46246284005211 2.84510519753514 - As 2.93621897151093 -3.26872177795188 -1.01133070408410 - H -2.36800368228599 -5.32700081950070 -2.71118295809180 - H -6.15874721052891 -3.61683259176122 -0.85553820855862 + Br 5.32464879107919 2.28349004134681 -1.15978603272256 + Se 1.42499916195133 7.58476231230337 0.30358879914351 + H 2.41203752045514 7.46246284005211 2.84510519753514 + As 2.93621897151093 -3.26872177795188 -1.01133070408410 + H -2.36800368228599 -5.32700081950070 -2.71118295809180 + H -6.15874721052891 -3.61683259176122 -0.85553820855862 H -3.09706380550098 -5.71763934645348 1.76637909062781 - H -5.36906095249758 1.17838227887655 0.69105380651079 - H -3.45842908180573 5.40558386709454 1.01497851984573 - H 1.55986592009116 -5.00565990263980 0.75431334302819 - H 4.84624111080161 -2.74004424957440 0.96454266403193 - N 10.24726417379918 2.46084924631809 -2.63151835057047 - H 10.56683469099903 4.32680477931036 -2.89472671707715 + H -5.36906095249758 1.17838227887655 0.69105380651079 + H -3.45842908180573 5.40558386709454 1.01497851984573 + H 1.55986592009116 -5.00565990263980 0.75431334302819 + H 4.84624111080161 -2.74004424957440 0.96454266403193 + N 10.24726417379918 2.46084924631809 -2.63151835057047 + H 10.56683469099903 4.32680477931036 -2.89472671707715 H 11.40643321701529 1.78609499750762 -1.28319752188469 - H 10.49767956221763 1.52079842521758 -4.26576071972244 - Cu 5.59870125302597 7.07758629465432 -1.42226333468593 - Cl 9.08329788071989 8.66487588957582 -2.70790308690072 + H 10.49767956221763 1.52079842521758 -4.26576071972244 + Cu 5.59870125302597 7.07758629465432 -1.42226333468593 + Cl 9.08329788071989 8.66487588957582 -2.70790308690072 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp b/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp index bccde27bdf..8ed1d6b0a2 100644 --- a/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp +++ b/tests/xTB/regtest-2/H2O-field-gopt-lsd.inp @@ -10,7 +10,7 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS METHOD xTB &XTB @@ -56,4 +56,4 @@ MAX_ITER 3 &END &END - + diff --git a/tests/xTB/regtest-2/H2O-field-gopt.inp b/tests/xTB/regtest-2/H2O-field-gopt.inp index 9415ca9ace..419d6adc62 100644 --- a/tests/xTB/regtest-2/H2O-field-gopt.inp +++ b/tests/xTB/regtest-2/H2O-field-gopt.inp @@ -9,7 +9,7 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS METHOD xTB EPS_DEFAULT 1.0E-12 @@ -51,4 +51,4 @@ MAX_ITER 3 &END &END - + diff --git a/tests/xTB/regtest-2/H2O-field-lsd.inp b/tests/xTB/regtest-2/H2O-field-lsd.inp index 890bd8c16f..665737b4dc 100644 --- a/tests/xTB/regtest-2/H2O-field-lsd.inp +++ b/tests/xTB/regtest-2/H2O-field-lsd.inp @@ -10,7 +10,7 @@ &PERIODIC_EFIELD POLARISATION 1 0 0 INTENSITY 0.001 - &END + &END &QS METHOD xTB &XTB diff --git a/tests/xTB/regtest-2/H2O-field.inp b/tests/xTB/regtest-2/H2O-field.inp index 4b4e2247da..e20292a44f 100644 --- a/tests/xTB/regtest-2/H2O-field.inp +++ b/tests/xTB/regtest-2/H2O-field.inp @@ -28,7 +28,7 @@ &PERIODIC_EFIELD POLARISATION 0 0 1 INTENSITY 0.005 - &END + &END &END DFT &SUBSYS &CELL @@ -44,7 +44,7 @@ &GLOBAL PROJECT H2O-field PRINT_LEVEL LOW - RUN_TYPE DEBUG + RUN_TYPE DEBUG &END GLOBAL &DEBUG DEBUG_FORCES T diff --git a/tests/xTB/regtest-2/HF-dfield-debug.inp b/tests/xTB/regtest-2/HF-dfield-debug.inp index 62f9bf8889..1d3e1d2e32 100644 --- a/tests/xTB/regtest-2/HF-dfield-debug.inp +++ b/tests/xTB/regtest-2/HF-dfield-debug.inp @@ -7,10 +7,10 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 DISPLACEMENT_FIELD T - &END + &END &QS METHOD xTB &XTB @@ -26,7 +26,7 @@ &END POISSON &SCF EPS_SCF 1.0E-7 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &END SCF &END DFT @@ -37,8 +37,8 @@ C 0.0 0.0 4.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-dfield-gopt.inp b/tests/xTB/regtest-2/HF-dfield-gopt.inp index 4146949273..98bdc1c7dd 100644 --- a/tests/xTB/regtest-2/HF-dfield-gopt.inp +++ b/tests/xTB/regtest-2/HF-dfield-gopt.inp @@ -7,10 +7,10 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD - &END + &END &QS METHOD xTB &XTB @@ -26,7 +26,7 @@ &END POISSON &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &END SCF &END DFT @@ -37,8 +37,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-dfield.inp b/tests/xTB/regtest-2/HF-dfield.inp index 10d97bb88d..8043f8ff9a 100644 --- a/tests/xTB/regtest-2/HF-dfield.inp +++ b/tests/xTB/regtest-2/HF-dfield.inp @@ -7,10 +7,10 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD - &END + &END &QS METHOD xTB &XTB @@ -26,7 +26,7 @@ &END POISSON &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &END SCF &END DFT @@ -37,8 +37,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-dfilter-debug.inp b/tests/xTB/regtest-2/HF-dfilter-debug.inp index 98f56c2385..44cf54284b 100644 --- a/tests/xTB/regtest-2/HF-dfilter-debug.inp +++ b/tests/xTB/regtest-2/HF-dfilter-debug.inp @@ -7,11 +7,11 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.005 DISPLACEMENT_FIELD D_FILTER 1.0 0.0 0.0 - &END + &END &QS METHOD xTB &XTB @@ -20,7 +20,7 @@ &END QS &SCF EPS_SCF 1.0E-6 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -45,8 +45,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-field-debug.inp b/tests/xTB/regtest-2/HF-field-debug.inp index 9b576dcd74..d205a28454 100644 --- a/tests/xTB/regtest-2/HF-field-debug.inp +++ b/tests/xTB/regtest-2/HF-field-debug.inp @@ -7,9 +7,9 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS METHOD xTB &XTB @@ -18,7 +18,7 @@ &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -43,8 +43,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-field-gopt.inp b/tests/xTB/regtest-2/HF-field-gopt.inp index c2eb681a52..6683eda3b0 100644 --- a/tests/xTB/regtest-2/HF-field-gopt.inp +++ b/tests/xTB/regtest-2/HF-field-gopt.inp @@ -7,15 +7,15 @@ &END &END &PERIODIC_EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS METHOD xTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -40,8 +40,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-field.inp b/tests/xTB/regtest-2/HF-field.inp index 41073866fc..da33196a2b 100644 --- a/tests/xTB/regtest-2/HF-field.inp +++ b/tests/xTB/regtest-2/HF-field.inp @@ -33,14 +33,14 @@ &PERIODIC_EFIELD POLARISATION 0 0 1 INTENSITY 0.05 - &END + &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD - F 0.000000 0.000000 0.000000 + F 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.970000 &END COORD &END SUBSYS diff --git a/tests/xTB/regtest-2/HF-loc-field-debug.inp b/tests/xTB/regtest-2/HF-loc-field-debug.inp index eb8e2c3616..9dfeb031b9 100644 --- a/tests/xTB/regtest-2/HF-loc-field-debug.inp +++ b/tests/xTB/regtest-2/HF-loc-field-debug.inp @@ -7,15 +7,15 @@ &END &END &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS METHOD xTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 10 &OT MINIMIZER DIIS @@ -33,8 +33,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-loc-field-gopt.inp b/tests/xTB/regtest-2/HF-loc-field-gopt.inp index 3c0c507fd9..f69477c3d2 100644 --- a/tests/xTB/regtest-2/HF-loc-field-gopt.inp +++ b/tests/xTB/regtest-2/HF-loc-field-gopt.inp @@ -7,15 +7,15 @@ &END &END &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS METHOD xTB &END QS &SCF EPS_SCF 1.0E-8 - SCF_GUESS ATOMIC + SCF_GUESS ATOMIC MAX_SCF 100 &OT MINIMIZER DIIS @@ -33,8 +33,8 @@ C 0.0 0.0 6.0 &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-2/HF-loc-field.inp b/tests/xTB/regtest-2/HF-loc-field.inp index e84e13b0a4..528aa96b7d 100644 --- a/tests/xTB/regtest-2/HF-loc-field.inp +++ b/tests/xTB/regtest-2/HF-loc-field.inp @@ -7,9 +7,9 @@ &END &END &EFIELD - POLARISATION 1 2 5 + POLARISATION 1 2 5 INTENSITY 0.01 - &END + &END &QS METHOD xTB &END QS @@ -22,8 +22,8 @@ PERIODIC NONE &END CELL &COORD - H 0.000000 0.000000 0.000000 - F 0.940000 0.000000 0.000000 + H 0.000000 0.000000 0.000000 + F 0.940000 0.000000 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/NdF3.inp b/tests/xTB/regtest-3/NdF3.inp index 9414b77fc4..511ef5bda4 100644 --- a/tests/xTB/regtest-3/NdF3.inp +++ b/tests/xTB/regtest-3/NdF3.inp @@ -28,6 +28,6 @@ &END FORCE_EVAL &GLOBAL PROJECT NdF3 - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/xTB/regtest-3/ch2o.inp b/tests/xTB/regtest-3/ch2o.inp index c6375224a1..8ec270d7cd 100644 --- a/tests/xTB/regtest-3/ch2o.inp +++ b/tests/xTB/regtest-3/ch2o.inp @@ -23,10 +23,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/ch2o_cube.inp b/tests/xTB/regtest-3/ch2o_cube.inp index b3d2ae6dd6..794e89621b 100644 --- a/tests/xTB/regtest-3/ch2o_cube.inp +++ b/tests/xTB/regtest-3/ch2o_cube.inp @@ -16,7 +16,7 @@ &END &TOT_DENSITY_CUBE &END - &ELF_CUBE + &ELF_CUBE &END &END PRINT &END DFT @@ -26,10 +26,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/ch2o_dens.inp b/tests/xTB/regtest-3/ch2o_dens.inp index c27a3d3139..c1e9a05a23 100644 --- a/tests/xTB/regtest-3/ch2o_dens.inp +++ b/tests/xTB/regtest-3/ch2o_dens.inp @@ -28,10 +28,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/ch2o_mos.inp b/tests/xTB/regtest-3/ch2o_mos.inp index 7823bb2668..45faab0e52 100644 --- a/tests/xTB/regtest-3/ch2o_mos.inp +++ b/tests/xTB/regtest-3/ch2o_mos.inp @@ -25,10 +25,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/ch2o_print.inp b/tests/xTB/regtest-3/ch2o_print.inp index 07818974a9..5c7c12d4bc 100644 --- a/tests/xTB/regtest-3/ch2o_print.inp +++ b/tests/xTB/regtest-3/ch2o_print.inp @@ -14,7 +14,7 @@ MAX_MOMENT 3 PERIODIC F REFERENCE COM - &END MOMENTS + &END MOMENTS &MULLIKEN &END MULLIKEN &LOWDIN @@ -49,10 +49,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-3/graphite-stm.inp b/tests/xTB/regtest-3/graphite-stm.inp index 69d28c5a38..bb0b6dd3d1 100644 --- a/tests/xTB/regtest-3/graphite-stm.inp +++ b/tests/xTB/regtest-3/graphite-stm.inp @@ -52,5 +52,5 @@ C 1.22800000 -0.70898613 5.02200000 &GLOBAL PROJECT graphite-stm RUN_TYPE ENERGY - PRINT_LEVEL LOW + PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/xTB/regtest-3/h2o-md.inp b/tests/xTB/regtest-3/h2o-md.inp index e4723304bb..fc3ac1edb1 100644 --- a/tests/xTB/regtest-3/h2o-md.inp +++ b/tests/xTB/regtest-3/h2o-md.inp @@ -1,13 +1,13 @@ &FORCE_EVAL &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T &PARAMETER DISPERSION_PARAMETER_FILE dftd3.dat &END PARAMETER - &END + &END &END QS &SCF SCF_GUESS MOPAC diff --git a/tests/xTB/regtest-3/h2o_emd.inp b/tests/xTB/regtest-3/h2o_emd.inp index 8792a4f54b..92c1f7ec50 100644 --- a/tests/xTB/regtest-3/h2o_emd.inp +++ b/tests/xTB/regtest-3/h2o_emd.inp @@ -26,7 +26,7 @@ EXP_ACCURACY 1.0E-10 EPS_ITER 1.0E-9 PROPAGATOR ETRS - INITIAL_WFN SCF_WFN + INITIAL_WFN SCF_WFN &END &END DFT &SUBSYS diff --git a/tests/xTB/regtest-3/h2o_rtp.inp b/tests/xTB/regtest-3/h2o_rtp.inp index 8024995fe5..100ea5ebdc 100644 --- a/tests/xTB/regtest-3/h2o_rtp.inp +++ b/tests/xTB/regtest-3/h2o_rtp.inp @@ -1,10 +1,10 @@ &FORCE_EVAL &DFT &QS - METHOD xTB - &xTB + METHOD xTB + &xTB DO_EWALD T - &END xTB + &END xTB &END QS &SCF SCF_GUESS MOPAC @@ -26,7 +26,7 @@ EXP_ACCURACY 1.0E-10 EPS_ITER 1.0E-9 PROPAGATOR ETRS - INITIAL_WFN SCF_WFN + INITIAL_WFN SCF_WFN &END &END DFT &SUBSYS diff --git a/tests/xTB/regtest-3/si_band.inp b/tests/xTB/regtest-3/si_band.inp index abfc70bbb4..a9ca9d47b8 100644 --- a/tests/xTB/regtest-3/si_band.inp +++ b/tests/xTB/regtest-3/si_band.inp @@ -29,8 +29,8 @@ &BAND_STRUCTURE &KPOINT_SET SPECIAL_POINT GAMMA 0.0 0.0 0.0 - &END - &END + &END + &END &END PRINT &END DFT &SUBSYS @@ -57,7 +57,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/xTB/regtest-3/si_dos.inp b/tests/xTB/regtest-3/si_dos.inp index 62e3843470..11b94151cd 100644 --- a/tests/xTB/regtest-3/si_dos.inp +++ b/tests/xTB/regtest-3/si_dos.inp @@ -27,7 +27,7 @@ &END SCF &PRINT &DOS - &END + &END &END PRINT &END DFT &SUBSYS @@ -53,6 +53,6 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL diff --git a/tests/xTB/regtest-3/si_kp.inp b/tests/xTB/regtest-3/si_kp.inp index 4856bb8660..c6b21e64ae 100644 --- a/tests/xTB/regtest-3/si_kp.inp +++ b/tests/xTB/regtest-3/si_kp.inp @@ -57,7 +57,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/xTB/regtest-3/si_print.inp b/tests/xTB/regtest-3/si_print.inp index e85fdc202b..cca7841dce 100644 --- a/tests/xTB/regtest-3/si_print.inp +++ b/tests/xTB/regtest-3/si_print.inp @@ -82,7 +82,7 @@ &END FORCE_EVAL &GLOBAL PROJECT Si - RUN_TYPE ENERGY + RUN_TYPE ENERGY PRINT_LEVEL LOW &END GLOBAL &MOTION diff --git a/tests/xTB/regtest-3/tmol.inp b/tests/xTB/regtest-3/tmol.inp index 91feb3bf63..047e5c1b6f 100644 --- a/tests/xTB/regtest-3/tmol.inp +++ b/tests/xTB/regtest-3/tmol.inp @@ -32,30 +32,30 @@ &END CELL &COORD UNIT bohr - Ge -3.39874643043472 -4.01470780614121 -0.44939364256650 - C -1.83012419531724 -0.72898048268275 0.01105957740361 - C -3.33584401225513 1.39014235858404 0.46266593519790 - C -2.27540995739323 3.78067702202717 0.62560750762232 - C 0.29306369000571 4.12684813184200 0.22933334952560 - C 1.78325801486577 2.03199469277215 -0.26784602698338 + Ge -3.39874643043472 -4.01470780614121 -0.44939364256650 + C -1.83012419531724 -0.72898048268275 0.01105957740361 + C -3.33584401225513 1.39014235858404 0.46266593519790 + C -2.27540995739323 3.78067702202717 0.62560750762232 + C 0.29306369000571 4.12684813184200 0.22933334952560 + C 1.78325801486577 2.03199469277215 -0.26784602698338 C 0.77987061431911 -0.39885893080704 -0.26853941047668 - Br 5.32464879107919 2.28349004134681 -1.15978603272256 - Se 1.42499916195133 7.58476231230337 0.30358879914351 - H 2.41203752045514 7.46246284005211 2.84510519753514 - As 2.93621897151093 -3.26872177795188 -1.01133070408410 - H -2.36800368228599 -5.32700081950070 -2.71118295809180 - H -6.15874721052891 -3.61683259176122 -0.85553820855862 + Br 5.32464879107919 2.28349004134681 -1.15978603272256 + Se 1.42499916195133 7.58476231230337 0.30358879914351 + H 2.41203752045514 7.46246284005211 2.84510519753514 + As 2.93621897151093 -3.26872177795188 -1.01133070408410 + H -2.36800368228599 -5.32700081950070 -2.71118295809180 + H -6.15874721052891 -3.61683259176122 -0.85553820855862 H -3.09706380550098 -5.71763934645348 1.76637909062781 - H -5.36906095249758 1.17838227887655 0.69105380651079 - H -3.45842908180573 5.40558386709454 1.01497851984573 - H 1.55986592009116 -5.00565990263980 0.75431334302819 - H 4.84624111080161 -2.74004424957440 0.96454266403193 - N 10.24726417379918 2.46084924631809 -2.63151835057047 - H 10.56683469099903 4.32680477931036 -2.89472671707715 + H -5.36906095249758 1.17838227887655 0.69105380651079 + H -3.45842908180573 5.40558386709454 1.01497851984573 + H 1.55986592009116 -5.00565990263980 0.75431334302819 + H 4.84624111080161 -2.74004424957440 0.96454266403193 + N 10.24726417379918 2.46084924631809 -2.63151835057047 + H 10.56683469099903 4.32680477931036 -2.89472671707715 H 11.40643321701529 1.78609499750762 -1.28319752188469 - H 10.49767956221763 1.52079842521758 -4.26576071972244 - Cu 5.59870125302597 7.07758629465432 -1.42226333468593 - Cl 9.08329788071989 8.66487588957582 -2.70790308690072 + H 10.49767956221763 1.52079842521758 -4.26576071972244 + Cu 5.59870125302597 7.07758629465432 -1.42226333468593 + Cl 9.08329788071989 8.66487588957582 -2.70790308690072 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-4/h2o_vib.inp b/tests/xTB/regtest-4/h2o_vib.inp index 8e5e87a9d8..27d3609e49 100644 --- a/tests/xTB/regtest-4/h2o_vib.inp +++ b/tests/xTB/regtest-4/h2o_vib.inp @@ -51,5 +51,5 @@ NPROC_REP 1 DX 0.001 &END - + diff --git a/tests/xTB/regtest-4/tmol.inp b/tests/xTB/regtest-4/tmol.inp index a0b0608a78..8b6829b4c6 100644 --- a/tests/xTB/regtest-4/tmol.inp +++ b/tests/xTB/regtest-4/tmol.inp @@ -21,30 +21,30 @@ &END CELL &COORD UNIT bohr - GE -3.39874643043472 -4.01470780614121 -0.44939364256650 - C -1.83012419531724 -0.72898048268275 0.01105957740361 - C -3.33584401225513 1.39014235858404 0.46266593519790 - C -2.27540995739323 3.78067702202717 0.62560750762232 - C 0.29306369000571 4.12684813184200 0.22933334952560 - C 1.78325801486577 2.03199469277215 -0.26784602698338 + GE -3.39874643043472 -4.01470780614121 -0.44939364256650 + C -1.83012419531724 -0.72898048268275 0.01105957740361 + C -3.33584401225513 1.39014235858404 0.46266593519790 + C -2.27540995739323 3.78067702202717 0.62560750762232 + C 0.29306369000571 4.12684813184200 0.22933334952560 + C 1.78325801486577 2.03199469277215 -0.26784602698338 c 0.77987061431911 -0.39885893080704 -0.26853941047668 - br 5.32464879107919 2.28349004134681 -1.15978603272256 - se 1.42499916195133 7.58476231230337 0.30358879914351 - h 2.41203752045514 7.46246284005211 2.84510519753514 - as 2.93621897151093 -3.26872177795188 -1.01133070408410 - H -2.36800368228599 -5.32700081950070 -2.71118295809180 - H -6.15874721052891 -3.61683259176122 -0.85553820855862 + br 5.32464879107919 2.28349004134681 -1.15978603272256 + se 1.42499916195133 7.58476231230337 0.30358879914351 + h 2.41203752045514 7.46246284005211 2.84510519753514 + as 2.93621897151093 -3.26872177795188 -1.01133070408410 + H -2.36800368228599 -5.32700081950070 -2.71118295809180 + H -6.15874721052891 -3.61683259176122 -0.85553820855862 H -3.09706380550098 -5.71763934645348 1.76637909062781 - H -5.36906095249758 1.17838227887655 0.69105380651079 - H -3.45842908180573 5.40558386709454 1.01497851984573 - H 1.55986592009116 -5.00565990263980 0.75431334302819 - H 4.84624111080161 -2.74004424957440 0.96454266403193 - N 10.24726417379918 2.46084924631809 -2.63151835057047 - H 10.56683469099903 4.32680477931036 -2.89472671707715 + H -5.36906095249758 1.17838227887655 0.69105380651079 + H -3.45842908180573 5.40558386709454 1.01497851984573 + H 1.55986592009116 -5.00565990263980 0.75431334302819 + H 4.84624111080161 -2.74004424957440 0.96454266403193 + N 10.24726417379918 2.46084924631809 -2.63151835057047 + H 10.56683469099903 4.32680477931036 -2.89472671707715 H 11.40643321701529 1.78609499750762 -1.28319752188469 - H 10.49767956221763 1.52079842521758 -4.26576071972244 - Cu 5.59870125302597 7.07758629465432 -1.42226333468593 - Cl 9.08329788071989 8.66487588957582 -2.70790308690072 + H 10.49767956221763 1.52079842521758 -4.26576071972244 + Cu 5.59870125302597 7.07758629465432 -1.42226333468593 + Cl 9.08329788071989 8.66487588957582 -2.70790308690072 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-5/AdeThyvdW.inp b/tests/xTB/regtest-5/AdeThyvdW.inp index 432db877ed..7d60940daf 100644 --- a/tests/xTB/regtest-5/AdeThyvdW.inp +++ b/tests/xTB/regtest-5/AdeThyvdW.inp @@ -69,6 +69,6 @@ &DEBUG DEBUG_FORCES .TRUE. STOP_ON_MISMATCH .TRUE. - DX 1.0E-3 + DX 1.0E-3 EPS_NO_ERROR_CHECK 2.0E-5 &END DEBUG diff --git a/tests/xTB/regtest-5/Ru_geo.inp b/tests/xTB/regtest-5/Ru_geo.inp index 2479cb3404..867759dd15 100644 --- a/tests/xTB/regtest-5/Ru_geo.inp +++ b/tests/xTB/regtest-5/Ru_geo.inp @@ -1,6 +1,6 @@ &GLOBAL PROJECT Ru_geo - RUN_TYPE GEO_OPT + RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL @@ -19,7 +19,7 @@ &END EWALD &END POISSON &KPOINTS - SCHEME MONKHORST-PACK 3 3 3 + SCHEME MONKHORST-PACK 3 3 3 &END KPOINTS &SCF diff --git a/tests/xTB/regtest-5/ice.inp b/tests/xTB/regtest-5/ice.inp index 2b3a78b8f1..176fa512f9 100644 --- a/tests/xTB/regtest-5/ice.inp +++ b/tests/xTB/regtest-5/ice.inp @@ -22,7 +22,7 @@ &END &DFT &KPOINTS - SCHEME NONE + SCHEME NONE &END &QS EPS_DEFAULT 1.0E-18 @@ -36,7 +36,7 @@ &SCF EPS_SCF 1.0E-7 MAX_SCF 10 - SCF_GUESS MOPAC + SCF_GUESS MOPAC &OT on MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE diff --git a/tests/xTB/regtest-debug/ch2o_t01.inp b/tests/xTB/regtest-debug/ch2o_t01.inp index ad7c6f9c8a..1d7023a20f 100644 --- a/tests/xTB/regtest-debug/ch2o_t01.inp +++ b/tests/xTB/regtest-debug/ch2o_t01.inp @@ -29,10 +29,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch2o_t02.inp b/tests/xTB/regtest-debug/ch2o_t02.inp index d42d4d4237..f36d6c00f4 100644 --- a/tests/xTB/regtest-debug/ch2o_t02.inp +++ b/tests/xTB/regtest-debug/ch2o_t02.inp @@ -29,10 +29,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch2o_t03.inp b/tests/xTB/regtest-debug/ch2o_t03.inp index 045ef9b8f3..56bf554112 100644 --- a/tests/xTB/regtest-debug/ch2o_t03.inp +++ b/tests/xTB/regtest-debug/ch2o_t03.inp @@ -29,10 +29,10 @@ ABC 5.0 5.0 5.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch2o_t04.inp b/tests/xTB/regtest-debug/ch2o_t04.inp index 37c91366ea..c445bec194 100644 --- a/tests/xTB/regtest-debug/ch2o_t04.inp +++ b/tests/xTB/regtest-debug/ch2o_t04.inp @@ -30,10 +30,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch2o_t05.inp b/tests/xTB/regtest-debug/ch2o_t05.inp index 2e1351adf1..14c31e459c 100644 --- a/tests/xTB/regtest-debug/ch2o_t05.inp +++ b/tests/xTB/regtest-debug/ch2o_t05.inp @@ -39,10 +39,10 @@ PERIODIC NONE &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch2o_t06.inp b/tests/xTB/regtest-debug/ch2o_t06.inp index ab0130b005..bfcc82f664 100644 --- a/tests/xTB/regtest-debug/ch2o_t06.inp +++ b/tests/xTB/regtest-debug/ch2o_t06.inp @@ -39,10 +39,10 @@ ABC 8.0 8.0 8.0 &END CELL &COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 &END COORD &END SUBSYS &END FORCE_EVAL diff --git a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp index dcb1f5fe57..e11337049e 100644 --- a/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp +++ b/tests/xTB/regtest-debug/ch3br_atprop_nonbond.inp @@ -2,7 +2,7 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES @@ -18,8 +18,8 @@ &NONBONDED &GENPOT ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam VALUES 49.507 1.441 6703.192 VARIABLES r &END GENPOT diff --git a/tests/xTB/regtest-debug/ch3br_nonbond.inp b/tests/xTB/regtest-debug/ch3br_nonbond.inp index 85c69ab0bd..bb51021e48 100644 --- a/tests/xTB/regtest-debug/ch3br_nonbond.inp +++ b/tests/xTB/regtest-debug/ch3br_nonbond.inp @@ -12,8 +12,8 @@ &NONBONDED &GENPOT ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam VALUES 49.507 1.441 6703.192 VARIABLES r &END GENPOT diff --git a/tests/xTB/regtest-debug/ch3br_nonbond_2.inp b/tests/xTB/regtest-debug/ch3br_nonbond_2.inp index f383834bbb..62751be8b2 100644 --- a/tests/xTB/regtest-debug/ch3br_nonbond_2.inp +++ b/tests/xTB/regtest-debug/ch3br_nonbond_2.inp @@ -10,8 +10,8 @@ &NONBONDED &GENPOT ATOMS Br Xe - FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 - PARAMETERS Aparam Bparam Cparam + FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8 + PARAMETERS Aparam Bparam Cparam VALUES 49.507 1.441 6703.192 VARIABLES r &END GENPOT diff --git a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp index 16f01bb594..fac2b8372e 100644 --- a/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp +++ b/tests/xTB/regtest-debug/h2o-atprop_nonbonded.inp @@ -2,13 +2,13 @@ STRESS_TENSOR ANALYTICAL &PROPERTIES &ATOMIC - ENERGY + ENERGY PRESSURE &END ATOMIC &END PROPERTIES &DFT &QS - METHOD xTB + METHOD xTB &xTB DO_EWALD T COULOMB_INTERACTION T @@ -28,7 +28,7 @@ DX 0.001 ERROR_LIMIT 0.0000000001 &END NONBONDED - &END + &END &END QS &SCF SCF_GUESS MOPAC diff --git a/tools/doxify/remove_extra_comments.pl b/tools/doxify/remove_extra_comments.pl index ba6f550afb..47ed67f23f 100755 --- a/tools/doxify/remove_extra_comments.pl +++ b/tools/doxify/remove_extra_comments.pl @@ -62,7 +62,7 @@ my $count = 0; while (my $currline = <>) { # While there are still lines to read # We want to strip out any double sets (i.e. lines next to each other of lines starting ! **** if ($currline =~ m/^!\s+\*+/i) { - my $nextline = <>; # If we get a match read in the next line + my $nextline = <>; # If we get a match read in the next line while ($nextline eq $currline) { # Keep reading until we find a different line $count += 1; # Count up how many lines get stripped out $nextline = <>; diff --git a/tools/trajana.f90 b/tools/trajana.f90 index 27ccef91b0..3280a6f481 100644 --- a/tools/trajana.f90 +++ b/tools/trajana.f90 @@ -3,11 +3,11 @@ ! reads an TRAJECTORY or xyz file ! give the filename on the command line or it defaults to TRAJECTORY ! Features: -! -skips '< 0","") - + call determine_number_of_frames (iu_infile, natoms, nframes,style) @@ -80,53 +80,53 @@ CONTAINS !============================================================================== !============================================================================== SUBROUTINE give_info(S,S2) - character(*) , INTENT(IN) :: S,S2 - write(*,*) "**** TRAJectory ANAlyzer ****" - write(*,*) "Following error occurred : " - write(*,*) "" - write(*,*) S - write(*,*) S2 - write(*,*) "" - write(*,*) "**** TRAJectory ANAlyzer ****" - write(*,*) "**** Manual ****" - write(*,*) "*****************************" - write(*,*) "It can calculate - Distances in angstrom" - write(*,*) " - Angles in degrees" - write(*,*) " - Torsion angles in degrees" - write(*,*) "This program will read from the file TRAJECTORY" + character(*) , INTENT(IN) :: S,S2 + write(*,*) "**** TRAJectory ANAlyzer ****" + write(*,*) "Following error occurred : " + write(*,*) "" + write(*,*) S + write(*,*) S2 + write(*,*) "" + write(*,*) "**** TRAJectory ANAlyzer ****" + write(*,*) "**** Manual ****" + write(*,*) "*****************************" + write(*,*) "It can calculate - Distances in angstrom" + write(*,*) " - Angles in degrees" + write(*,*) " - Torsion angles in degrees" + write(*,*) "This program will read from the file TRAJECTORY" write(*,*) "or from the file given on the command line" write(*,*) "This file can either be in xmol or TRAJECTORY format" write(*,*) " file trajana.in" - write(*,*) " and write to the file trajana.out" - write(*,*) "" - write(*,*) "" - write(*,*) "the structure of trajana.in is as follows" - write(*,*) "----------------------------------" + write(*,*) " and write to the file trajana.out" + write(*,*) "" + write(*,*) "" + write(*,*) "the structure of trajana.in is as follows" + write(*,*) "----------------------------------" write(*,*) "D[istance] #1 #1" - write(*,*) "A[ngle] #1 #2 #3" - write(*,*) "T[orsion] #1 #2 #3 #4" - write(*,*) "! COMMENT" - write(*,*) "# COMMENT" - write(*,*) "C COMMENT" - write(*,*) "----------------------------------" - write(*,*) "the program only checks for the first character of the line" - write(*,*) "so abbrev. may be used" - write(*,*) "the order of the lines is not important." - write(*,*) "The number of lines is limited to 1000" - write(*,*) "#1 #2 #3 #4, are the numbers of the atoms as they appear in" - write(*,*) " the trajectory / movie / output file with 1 being the first" - write(*,*) "" - write(*,*) "" - write(*,*) "the structure of trajana.out is as follows" - write(*,*) "----------------------------------" - write(*,*) "#1 #2 #3 #4 #5 ....." - write(*,*) " ...." - write(*,*) "----------------------------------" - write(*,*) "#1 is the number of the frame analyzed" - write(*,*) " #2 #3 ... is the distance,angle,torsion, in the same order " - write(*,*) " as it appears in the trajana.in file" - write(*,*) "the following line will be for the following frame" - STOP + write(*,*) "A[ngle] #1 #2 #3" + write(*,*) "T[orsion] #1 #2 #3 #4" + write(*,*) "! COMMENT" + write(*,*) "# COMMENT" + write(*,*) "C COMMENT" + write(*,*) "----------------------------------" + write(*,*) "the program only checks for the first character of the line" + write(*,*) "so abbrev. may be used" + write(*,*) "the order of the lines is not important." + write(*,*) "The number of lines is limited to 1000" + write(*,*) "#1 #2 #3 #4, are the numbers of the atoms as they appear in" + write(*,*) " the trajectory / movie / output file with 1 being the first" + write(*,*) "" + write(*,*) "" + write(*,*) "the structure of trajana.out is as follows" + write(*,*) "----------------------------------" + write(*,*) "#1 #2 #3 #4 #5 ....." + write(*,*) " ...." + write(*,*) "----------------------------------" + write(*,*) "#1 is the number of the frame analyzed" + write(*,*) " #2 #3 ... is the distance,angle,torsion, in the same order " + write(*,*) " as it appears in the trajana.in file" + write(*,*) "the following line will be for the following frame" + STOP END SUBROUTINE give_info !============================================================================== !============================================================================== @@ -146,11 +146,11 @@ CONTAINS ls = 1 call csgetr (line, ls, rtemp) call csgetr (line, ls, rtemp) - + if (ls == 0)then style = 1 write (*,*) "Taking the XMOL format " - else + else style = 2 write (*,*) "Taking the TRAJECTORY format" endif @@ -158,14 +158,14 @@ CONTAINS !============================================================================== !============================================================================== - + SUBROUTINE determine_number_of_frames (iu, natoms, nframes, style) INTEGER, INTENT(IN) :: iu INTEGER, INTENT(IN) :: natoms, style - INTEGER, INTENT(OUT) :: nframes + INTEGER, INTENT(OUT) :: nframes INTEGER :: read_status, itemp, iatom_type INTEGER :: iframes, i @@ -175,10 +175,10 @@ CONTAINS CHARACTER (120) :: line rewind (iu) - iframes = 0 + iframes = 0 continue_read = .true. - do + do iframes = iframes + 1 if (style==1)then !xmol - file do i=1,2 ! number of atoms and comment @@ -204,8 +204,8 @@ CONTAINS end do nframes = iframes - 1 - - END SUBROUTINE determine_number_of_frames + + END SUBROUTINE determine_number_of_frames !============================================================================== !============================================================================== @@ -225,7 +225,7 @@ CONTAINS natoms = 0 continue_read = .true. frame = -1 - + if (style==1)then !xmol - file call read_line (iu, read_status, line) ls = 1 @@ -243,22 +243,22 @@ CONTAINS ls = 1 CALL csgeti(line,ls,itemp) if (ls.eq.0) then - exit - endif + exit + endif if (frame.eq.-1) then - natoms=natoms+1 + natoms=natoms+1 frame=itemp else if (itemp.EQ.frame) then - natoms=natoms+1 + natoms=natoms+1 else - exit + exit endif - endif + endif end do endif - + END SUBROUTINE determine_number_of_atoms !============================================================================== @@ -269,7 +269,7 @@ CONTAINS INTEGER, INTENT(IN) :: iu, natoms INTEGEr, INTENT(OUT) :: nactions - INTEGER, DIMENSION(1000,5), INTENT(OUT) :: actiontype + INTEGER, DIMENSION(1000,5), INTENT(OUT) :: actiontype INTEGER :: read_status, itemp, iatom_type LOGICAL :: continue_read @@ -284,26 +284,26 @@ CONTAINS nactions = 0 do - + call read_line_2 (iu, read_status, line) if (read_status .ne. 0) then - continue_read=.false. - exit + continue_read=.false. + exit end if if (read_status .eq. 0) then - read (line,'(A1)') firstchar - select case (firstchar) - case('D','d') - nactions = nactions + 1 + read (line,'(A1)') firstchar + select case (firstchar) + case('D','d') + nactions = nactions + 1 actiontype(nactions,1) = 1 - ls = 1 + ls = 1 CALL csgeti(line,ls,itemp) - actiontype(nactions,2)=itemp + actiontype(nactions,2)=itemp if ((ls.EQ.0).OR.(itemp.LE.0).OR.(itemp.GT.natoms)) CALL give_info("error in trajana.in",line) CALL csgeti(line,ls,itemp) - actiontype(nactions,3)=itemp + actiontype(nactions,3)=itemp if ((ls.EQ.0).OR.(itemp.LE.0).OR.(itemp.GT.natoms)) CALL give_info("error in trajana.in",line) - case('A','a') + case('A','a') nactions = nactions + 1 actiontype(nactions,1) = 2 ls = 1 @@ -317,8 +317,8 @@ CONTAINS actiontype(nactions,4)=itemp if ((ls.EQ.0).OR.(itemp.LE.0).OR.(itemp.GT.natoms)) CALL give_info("error in trajana.in",line) - - case('T','t') + + case('T','t') nactions = nactions + 1 actiontype(nactions,1) = 3 ls = 1 @@ -334,13 +334,13 @@ CONTAINS CALL csgeti(line,ls,itemp) actiontype(nactions,5)=itemp if ((ls.EQ.0).OR.(itemp.LE.0).OR.(itemp.GT.natoms)) CALL give_info("error in trajana.in",line) - + case('!','C','#',' ') - ! this is just a comment line + ! this is just a comment line case default - !something wrong in syntax + !something wrong in syntax if ((ls.EQ.0).OR.(itemp.LE.0).OR.(itemp.GT.natoms)) CALL give_info("error in trajana.in",line) - end select + end select end if end do if (read_status.EQ.2) CALL give_info("Error reading trajana.in","") @@ -374,13 +374,13 @@ CONTAINS WRITE (LINE_OUT,'(A,I5,A)') '(I10.7,',nactions,'E15.7)' rewind (iu_infile) - DO iframe=1, nframes ! TO GET THE data + DO iframe=1, nframes ! TO GET THE data if (style==1)then call read_line (iu_infile, read_status, line) call read_line (iu_infile, read_status, line) endif - + do iatom = 1, natoms call read_line (iu_infile, read_status, line) ls = 1 @@ -389,40 +389,40 @@ CONTAINS else call csgeti (line, ls, itemp) endif - call csgetr (line, ls, xyz(1,iatom)) - call csgetr (line, ls, xyz(2,iatom)) - call csgetr (line, ls, xyz(3,iatom)) + call csgetr (line, ls, xyz(1,iatom)) + call csgetr (line, ls, xyz(2,iatom)) + call csgetr (line, ls, xyz(3,iatom)) if (ls.EQ.0) CALL give_info("error in trajana.in","") ! call csgetr (line, ls, dtemp) ! to get the velocities -! call csgetr (line, ls, dtemp) +! call csgetr (line, ls, dtemp) ! call csgetr (line, ls, dtemp) end do - + DO iaction=1, nactions - select case (actiontype(iaction,1)) - case (1) - CALL addvec( 1.0D0, xyz(1,actiontype(iaction,2)), & - -1.0D0, xyz(1,actiontype(iaction,3)), & - dummyvec(1,1) ) - CALL getnorm(dummyvec(1,1), distance) + select case (actiontype(iaction,1)) + case (1) + CALL addvec( 1.0D0, xyz(1,actiontype(iaction,2)), & + -1.0D0, xyz(1,actiontype(iaction,3)), & + dummyvec(1,1) ) + CALL getnorm(dummyvec(1,1), distance) if (style==1)then results(iaction) = distance else - results(iaction) = distance * au2ang + results(iaction) = distance * au2ang endif - case (2) - CALL addvec( 1.0D0, xyz(1,actiontype(iaction,2)), & - -1.0D0, xyz(1,actiontype(iaction,3)), & - dummyvec(1,1) ) - CALL normvec(dummyvec(1,1), dummyvec(1,1)) - CALL addvec( 1.0D0, xyz(1,actiontype(iaction,4)), & - -1.0D0, xyz(1,actiontype(iaction,3)), & - dummyvec(1,2) ) - CALL normvec(dummyvec(1,2), dummyvec(1,2)) - CALL getscal(dummyvec(1,1), dummyvec(1,2), scal) + case (2) + CALL addvec( 1.0D0, xyz(1,actiontype(iaction,2)), & + -1.0D0, xyz(1,actiontype(iaction,3)), & + dummyvec(1,1) ) + CALL normvec(dummyvec(1,1), dummyvec(1,1)) + CALL addvec( 1.0D0, xyz(1,actiontype(iaction,4)), & + -1.0D0, xyz(1,actiontype(iaction,3)), & + dummyvec(1,2) ) + CALL normvec(dummyvec(1,2), dummyvec(1,2)) + CALL getscal(dummyvec(1,1), dummyvec(1,2), scal) results(iaction) = acos ( scal )*rad2deg - case (3) - + case (3) + CALL addvec( 1.0D0, xyz(1,actiontype(iaction,2)), & -1.0D0, xyz(1,actiontype(iaction,3)), & dummyvec(1,1) ) @@ -431,8 +431,8 @@ CONTAINS -1.0D0, xyz(1,actiontype(iaction,3)), & dummyvec(1,2) ) CALL normvec(dummyvec(1,2), dummyvec(1,2)) - CALL vecprod(dummyvec(1,1),dummyvec(1,2),dummyvec(1,5)) - CALL normvec(dummyvec(1,5),dummyvec(1,5)) + CALL vecprod(dummyvec(1,1),dummyvec(1,2),dummyvec(1,5)) + CALL normvec(dummyvec(1,5),dummyvec(1,5)) CALL addvec( 1.0D0, xyz(1,actiontype(iaction,3)), & -1.0D0, xyz(1,actiontype(iaction,4)), & @@ -442,27 +442,27 @@ CONTAINS -1.0D0, xyz(1,actiontype(iaction,4)), & dummyvec(1,4) ) CALL normvec(dummyvec(1,4), dummyvec(1,4)) - CALL vecprod(dummyvec(1,3),dummyvec(1,4),dummyvec(1,6)) - CALL normvec(dummyvec(1,6),dummyvec(1,6)) + CALL vecprod(dummyvec(1,3),dummyvec(1,4),dummyvec(1,6)) + CALL normvec(dummyvec(1,6),dummyvec(1,6)) - CALL addvec( 1.0D0, xyz(1,actiontype(iaction,4)), & - -1.0D0, xyz(1,actiontype(iaction,3)), & - dummyvec(1,8) ) + CALL addvec( 1.0D0, xyz(1,actiontype(iaction,4)), & + -1.0D0, xyz(1,actiontype(iaction,3)), & + dummyvec(1,8) ) - CALL getscal(dummyvec(1,5),dummyvec(1,6),scal) - CALL vecprod(dummyvec(1,5),dummyvec(1,6),dummyvec(1,7)) - CALL getnorm(dummyvec(1,7),norm) + CALL getscal(dummyvec(1,5),dummyvec(1,6),scal) + CALL vecprod(dummyvec(1,5),dummyvec(1,6),dummyvec(1,7)) + CALL getnorm(dummyvec(1,7),norm) - CALL getscal(dummyvec(1,7),dummyvec(1,8),scal2) - - results(iaction) = ACOS(scal) - IF (scal2.LT.0) THEN - results(iaction) = -results(iaction) +& - 2*3.1415926535 - END IF - results(iaction)=results(iaction)*rad2deg - - end select + CALL getscal(dummyvec(1,7),dummyvec(1,8),scal2) + + results(iaction) = ACOS(scal) + IF (scal2.LT.0) THEN + results(iaction) = -results(iaction) +& + 2*3.1415926535 + END IF + results(iaction)=results(iaction)*rad2deg + + end select END DO WRITE (iu_outfile,LINE_OUT) iframe,(results(J),J=1,nactions) @@ -484,7 +484,7 @@ CONTAINS ! ! status_out = 0 everything normal ! 1 end of file reached -! 2 some other kind of error +! 2 some other kind of error ! --------------------------------------------------------- INTEGER, INTENT(IN) :: iu @@ -495,7 +495,7 @@ CONTAINS status_out = 0 do - read (iu, '(a120)', IOSTAT=ios, END=999) line + read (iu, '(a120)', IOSTAT=ios, END=999) line if (ios .ne. 0) then status_out = 2 exit @@ -503,17 +503,17 @@ CONTAINS if (line(4:5) == '<<') cycle if (line .ne. "") exit end do - + return ! --------------------------------------- ! If end of file is reached reading input ! --------------------------------------- 999 continue - + status_out = 1 - - END SUBROUTINE read_line + + END SUBROUTINE read_line !============================================================================== @@ -544,16 +544,16 @@ CONTAINS end if if (line .ne. "") exit end do - + return ! --------------------------------------- ! If end of file is reached reading input ! --------------------------------------- 9999 continue - + status_out = 1 - + END SUBROUTINE read_line_2 !============================================================================== @@ -636,7 +636,7 @@ END PROGRAM trajana ! ====================================================================== ! ll = len (string) - if (ll.le.0) then + if (ll.le.0) then stop end if ! @@ -1017,7 +1017,7 @@ END PROGRAM trajana ! ==--------------------------------------------------------------== CALL getnorm(vec_old, dnorm) vec_norm(1) = vec_old(1) / dnorm - vec_norm(2) = vec_old(2) / dnorm + vec_norm(2) = vec_old(2) / dnorm vec_norm(3) = vec_old(3) / dnorm ! ==--------------------------------------------------------------== RETURN