running 16 mpi-ranks, on 1 nodes
distrk: each k-point on 16 cores, 1 groups
distr: one band on 1 cores, 16 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO H
POSCAR found : 3 types and 104 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
Machine learning selected
Setting communicators for machine learning
Initializing machine learning
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.255544854990E+04 0.25554E+04 -0.24955E+05 5120 0.129E+03
DAV: 2 -0.637721698436E+03 -0.31932E+04 -0.31228E+04 6016 0.317E+02
DAV: 3 -0.803119917774E+03 -0.16540E+03 -0.16412E+03 6064 0.762E+01
DAV: 4 -0.805445437020E+03 -0.23255E+01 -0.23137E+01 6080 0.952E+00
DAV: 5 -0.805488848371E+03 -0.43411E-01 -0.43333E-01 6000 0.118E+00 0.690E+01
DAV: 6 -0.732080307253E+03 0.73409E+02 -0.29223E+02 5712 0.301E+01 0.319E+01
DAV: 7 -0.732147539997E+03 -0.67233E-01 -0.99509E+00 6176 0.562E+00 0.121E+01
DAV: 8 -0.732177395281E+03 -0.29855E-01 -0.49262E-01 5936 0.167E+00 0.485E+00
DAV: 9 -0.732264927572E+03 -0.87532E-01 -0.25230E-01 6016 0.111E+00 0.143E+00
DAV: 10 -0.732275955331E+03 -0.11028E-01 -0.48591E-01 6160 0.496E-01 0.178E+00
DAV: 11 -0.732265222302E+03 0.10733E-01 -0.17859E-01 5984 0.378E-01 0.745E-01
DAV: 12 -0.732263510419E+03 0.17119E-02 -0.56961E-02 5904 0.196E-01 0.483E-01
DAV: 13 -0.732264647516E+03 -0.11371E-02 -0.26693E-02 5872 0.147E-01 0.473E-01
DAV: 14 -0.732263570018E+03 0.10775E-02 -0.17711E-02 6016 0.107E-01 0.186E-01
DAV: 15 -0.732264289356E+03 -0.71934E-03 -0.90190E-03 5920 0.733E-02 0.284E-01
DAV: 16 -0.732263779514E+03 0.50984E-03 -0.58780E-03 5872 0.523E-02 0.703E-02
DAV: 17 -0.732263781843E+03 -0.23289E-05 -0.87867E-04 5712 0.249E-02 0.464E-02
DAV: 18 -0.732263776162E+03 0.56808E-05 -0.19547E-04 4352 0.151E-02 0.220E-02
DAV: 19 -0.732263781126E+03 -0.49638E-05 -0.13834E-04 3216 0.897E-03 0.297E-02
DAV: 20 -0.732263779015E+03 0.21111E-05 -0.78434E-05 3008 0.680E-03
1 T= 387. E= -.72690489E+03 F= -.73226378E+03 E0= -.73223173E+03 EK= 0.53589E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733265670064E+03 -0.10019E+01 -0.10266E+02 5120 0.210E+01 0.771E+00
DAV: 2 -0.737714315581E+03 -0.44486E+01 -0.83757E+01 5984 0.890E+00 0.129E+01
DAV: 3 -0.733093852353E+03 0.46205E+01 -0.10055E+01 6160 0.535E+00 0.728E+00
DAV: 4 -0.732758994111E+03 0.33486E+00 -0.23430E+00 6016 0.168E+00 0.412E+00
DAV: 5 -0.732693826454E+03 0.65168E-01 -0.20857E+00 5888 0.119E+00 0.215E+00
DAV: 6 -0.732711986251E+03 -0.18160E-01 -0.54116E-01 5840 0.743E-01 0.277E+00
DAV: 7 -0.732683037597E+03 0.28949E-01 -0.12405E+00 6512 0.762E-01 0.199E+00
DAV: 8 -0.732713542259E+03 -0.30505E-01 -0.30282E-01 5904 0.467E-01 0.301E+00
DAV: 9 -0.732669640111E+03 0.43902E-01 -0.12278E+00 6352 0.650E-01 0.154E+00
DAV: 10 -0.732688398069E+03 -0.18758E-01 -0.79482E-02 5904 0.285E-01 0.220E+00
DAV: 11 -0.732656100804E+03 0.32297E-01 -0.15741E-01 6304 0.289E-01 0.541E-01
DAV: 12 -0.732655143425E+03 0.95738E-03 -0.14032E-02 5984 0.123E-01 0.106E-01
DAV: 13 -0.732655336486E+03 -0.19306E-03 -0.90321E-04 5856 0.445E-02 0.880E-02
DAV: 14 -0.732655314925E+03 0.21561E-04 -0.72556E-04 4992 0.228E-02 0.595E-02
DAV: 15 -0.732655331382E+03 -0.16457E-04 -0.71189E-04 5376 0.213E-02 0.749E-02
DAV: 16 -0.732655296649E+03 0.34733E-04 -0.28499E-04 3648 0.137E-02 0.571E-03
DAV: 17 -0.732655300242E+03 -0.35923E-05 -0.26630E-05 2944 0.617E-03
2 T= 395. E= -.72719359E+03 F= -.73265530E+03 E0= -.73262421E+03 EK= 0.54617E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733352710200E+03 -0.69741E+00 -0.10250E+02 5120 0.210E+01 0.723E+00
DAV: 2 -0.737717821289E+03 -0.43651E+01 -0.75447E+01 5872 0.815E+00 0.136E+01
DAV: 3 -0.733004912685E+03 0.47129E+01 -0.96370E+00 6160 0.506E+00 0.538E+00
DAV: 4 -0.732899353385E+03 0.10556E+00 -0.82609E-01 5968 0.122E+00 0.287E+00
DAV: 5 -0.732916106076E+03 -0.16753E-01 -0.16820E+00 6016 0.105E+00 0.291E+00
DAV: 6 -0.732859801413E+03 0.56305E-01 -0.46545E-01 5808 0.607E-01 0.138E+00
DAV: 7 -0.732911033924E+03 -0.51233E-01 -0.11352E+00 6032 0.711E-01 0.321E+00
DAV: 8 -0.732883991577E+03 0.27042E-01 -0.16549E-01 5936 0.337E-01 0.254E+00
DAV: 9 -0.732862951199E+03 0.21040E-01 -0.99406E-01 6352 0.620E-01 0.167E+00
DAV: 10 -0.732848640650E+03 0.14311E-01 -0.74798E-02 5680 0.224E-01 0.604E-01
DAV: 11 -0.732846751319E+03 0.18893E-02 -0.24183E-02 5824 0.119E-01 0.198E-01
DAV: 12 -0.732846844408E+03 -0.93089E-04 -0.39241E-03 5872 0.605E-02 0.154E-01
DAV: 13 -0.732846698830E+03 0.14558E-03 -0.15951E-03 5696 0.329E-02 0.970E-02
DAV: 14 -0.732846690814E+03 0.80167E-05 -0.99456E-04 5488 0.263E-02 0.727E-02
DAV: 15 -0.732846666369E+03 0.24445E-04 -0.16988E-04 5216 0.147E-02 0.338E-02
DAV: 16 -0.732846660654E+03 0.57147E-05 -0.52292E-05 2960 0.703E-03
3 T= 397. E= -.72736093E+03 F= -.73284666E+03 E0= -.73281858E+03 EK= 0.54857E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733094747976E+03 -0.24808E+00 -0.11397E+02 5120 0.223E+01 0.566E+00
DAV: 2 -0.735274208035E+03 -0.21795E+01 -0.37546E+01 5808 0.619E+00 0.109E+01
DAV: 3 -0.733031263120E+03 0.22429E+01 -0.11011E+01 6048 0.376E+00 0.420E+00
DAV: 4 -0.732914915572E+03 0.11635E+00 -0.77332E-01 5984 0.101E+00 0.185E+00
DAV: 5 -0.732923643807E+03 -0.87282E-02 -0.57600E-01 5840 0.709E-01 0.229E+00
DAV: 6 -0.732886580930E+03 0.37063E-01 -0.34322E-01 5792 0.508E-01 0.113E+00
DAV: 7 -0.732885308861E+03 0.12721E-02 -0.19882E-01 5856 0.333E-01 0.963E-01
DAV: 8 -0.732879918571E+03 0.53903E-02 -0.65821E-02 5840 0.299E-01 0.499E-01
DAV: 9 -0.732879877927E+03 0.40644E-04 -0.32682E-02 5808 0.166E-01 0.407E-01
DAV: 10 -0.732879281525E+03 0.59640E-03 -0.10920E-02 5840 0.111E-01 0.315E-01
DAV: 11 -0.732878843021E+03 0.43850E-03 -0.43743E-03 5856 0.573E-02 0.148E-01
DAV: 12 -0.732879028128E+03 -0.18511E-03 -0.49236E-03 5776 0.595E-02 0.218E-01
DAV: 13 -0.732878793540E+03 0.23459E-03 -0.34550E-03 5776 0.409E-02 0.879E-02
DAV: 14 -0.732878845142E+03 -0.51602E-04 -0.83820E-04 5408 0.292E-02 0.122E-01
DAV: 15 -0.732878743991E+03 0.10115E-03 -0.75353E-04 5040 0.195E-02 0.145E-02
DAV: 16 -0.732878747535E+03 -0.35438E-05 -0.16812E-05 3040 0.761E-03
4 T= 422. E= -.72704405E+03 F= -.73287875E+03 E0= -.73285278E+03 EK= 0.58347E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732983511794E+03 -0.10477E+00 -0.12923E+02 5120 0.238E+01 0.595E+00
DAV: 2 -0.735375983641E+03 -0.23925E+01 -0.42363E+01 5856 0.639E+00 0.124E+01
DAV: 3 -0.733450952601E+03 0.19250E+01 -0.20408E+01 6000 0.388E+00 0.660E+00
DAV: 4 -0.732982383586E+03 0.46857E+00 -0.21981E+00 5840 0.166E+00 0.360E+00
DAV: 5 -0.732917731038E+03 0.64653E-01 -0.61883E-01 6016 0.758E-01 0.209E+00
DAV: 6 -0.732909899629E+03 0.78314E-02 -0.58133E-01 6000 0.677E-01 0.218E+00
DAV: 7 -0.732881134529E+03 0.28765E-01 -0.45677E-01 5920 0.537E-01 0.112E+00
DAV: 8 -0.732881974817E+03 -0.84029E-03 -0.18172E-01 6032 0.348E-01 0.125E+00
DAV: 9 -0.732885369721E+03 -0.33949E-02 -0.27639E-01 5856 0.385E-01 0.143E+00
DAV: 10 -0.732875439443E+03 0.99303E-02 -0.82852E-02 5728 0.228E-01 0.762E-01
DAV: 11 -0.732872510731E+03 0.29287E-02 -0.38655E-02 5904 0.151E-01 0.279E-01
DAV: 12 -0.732872289380E+03 0.22135E-03 -0.33838E-03 5632 0.647E-02 0.117E-01
DAV: 13 -0.732872282272E+03 0.71078E-05 -0.12552E-03 6064 0.328E-02 0.105E-01
DAV: 14 -0.732872228338E+03 0.53934E-04 -0.80741E-04 5568 0.261E-02 0.438E-02
DAV: 15 -0.732872220356E+03 0.79818E-05 -0.12998E-04 4800 0.136E-02 0.127E-02
DAV: 16 -0.732872220423E+03 -0.66881E-07 -0.92791E-06 2944 0.607E-03
5 T= 430. E= -.72692353E+03 F= -.73287222E+03 E0= -.73284692E+03 EK= 0.59487E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733078858859E+03 -0.20664E+00 -0.12837E+02 5120 0.237E+01 0.637E+00
DAV: 2 -0.735761396615E+03 -0.26825E+01 -0.49456E+01 5936 0.713E+00 0.115E+01
DAV: 3 -0.733216594415E+03 0.25448E+01 -0.14270E+01 6144 0.431E+00 0.567E+00
DAV: 4 -0.732930897026E+03 0.28570E+00 -0.11813E+00 5920 0.140E+00 0.288E+00
DAV: 5 -0.732905763019E+03 0.25134E-01 -0.85159E-01 5888 0.836E-01 0.262E+00
DAV: 6 -0.732892273740E+03 0.13489E-01 -0.73665E-01 5984 0.683E-01 0.235E+00
DAV: 7 -0.732856670225E+03 0.35604E-01 -0.32000E-01 5824 0.514E-01 0.128E+00
DAV: 8 -0.732852013667E+03 0.46566E-02 -0.19013E-01 5936 0.324E-01 0.922E-01
DAV: 9 -0.732851393729E+03 0.61994E-03 -0.98892E-02 5824 0.278E-01 0.870E-01
DAV: 10 -0.732847163529E+03 0.42302E-02 -0.46922E-02 5888 0.178E-01 0.411E-01
DAV: 11 -0.732848129778E+03 -0.96625E-03 -0.21905E-02 5760 0.131E-01 0.546E-01
DAV: 12 -0.732846373120E+03 0.17567E-02 -0.15535E-02 6048 0.931E-02 0.144E-01
DAV: 13 -0.732846336995E+03 0.36125E-04 -0.20345E-03 5856 0.670E-02 0.156E-01
DAV: 14 -0.732846735435E+03 -0.39844E-03 -0.90606E-03 5840 0.819E-02 0.272E-01
DAV: 15 -0.732846195605E+03 0.53983E-03 -0.40436E-03 5760 0.469E-02 0.263E-02
DAV: 16 -0.732846206682E+03 -0.11077E-04 -0.76592E-05 5552 0.166E-02 0.126E-02
DAV: 17 -0.732846210862E+03 -0.41804E-05 -0.45374E-05 3344 0.730E-03
6 T= 400. E= -.72731053E+03 F= -.73284621E+03 E0= -.73282098E+03 EK= 0.55357E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733019957323E+03 -0.17375E+00 -0.12592E+02 5120 0.235E+01 0.653E+00
DAV: 2 -0.735800672462E+03 -0.27807E+01 -0.51234E+01 5728 0.685E+00 0.118E+01
DAV: 3 -0.733236306484E+03 0.25644E+01 -0.15209E+01 5936 0.415E+00 0.632E+00
DAV: 4 -0.732846325382E+03 0.38998E+00 -0.16830E+00 5920 0.151E+00 0.287E+00
DAV: 5 -0.732807082446E+03 0.39243E-01 -0.41501E-01 5968 0.664E-01 0.138E+00
DAV: 6 -0.732820876320E+03 -0.13794E-01 -0.55558E-01 5744 0.631E-01 0.214E+00
DAV: 7 -0.732793174706E+03 0.27702E-01 -0.49303E-01 5984 0.487E-01 0.117E+00
DAV: 8 -0.732791500389E+03 0.16743E-02 -0.19096E-01 5792 0.343E-01 0.955E-01
DAV: 9 -0.732787776610E+03 0.37238E-02 -0.88039E-02 5936 0.326E-01 0.838E-01
DAV: 10 -0.732785245821E+03 0.25308E-02 -0.33149E-02 5904 0.158E-01 0.502E-01
DAV: 11 -0.732784046144E+03 0.11997E-02 -0.23989E-02 5808 0.131E-01 0.253E-01
DAV: 12 -0.732783731198E+03 0.31495E-03 -0.28871E-03 5664 0.561E-02 0.650E-02
DAV: 13 -0.732783727303E+03 0.38951E-05 -0.92436E-05 5776 0.197E-02
7 T= 386. E= -.72744945E+03 F= -.73278373E+03 E0= -.73275941E+03 EK= 0.53343E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733170798699E+03 -0.38707E+00 -0.11926E+02 5120 0.227E+01 0.727E+00
DAV: 2 -0.735862421271E+03 -0.26916E+01 -0.60393E+01 5824 0.781E+00 0.106E+01
DAV: 3 -0.732964128961E+03 0.28983E+01 -0.10492E+01 6096 0.459E+00 0.422E+00
DAV: 4 -0.732890216099E+03 0.73913E-01 -0.27117E+00 5984 0.156E+00 0.425E+00
DAV: 5 -0.732745191916E+03 0.14502E+00 -0.12435E+00 5872 0.106E+00 0.224E+00
DAV: 6 -0.732753140081E+03 -0.79482E-02 -0.11853E+00 5808 0.979E-01 0.283E+00
DAV: 7 -0.732719331315E+03 0.33809E-01 -0.58583E-01 5856 0.731E-01 0.216E+00
DAV: 8 -0.732688015183E+03 0.31316E-01 -0.43074E-01 5968 0.501E-01 0.777E-01
DAV: 9 -0.732694897020E+03 -0.68818E-02 -0.10212E-01 5952 0.409E-01 0.119E+00
DAV: 10 -0.732684371830E+03 0.10525E-01 -0.10771E-01 5808 0.297E-01 0.426E-01
DAV: 11 -0.732686122026E+03 -0.17502E-02 -0.32300E-02 5952 0.174E-01 0.558E-01
DAV: 12 -0.732683291527E+03 0.28305E-02 -0.19779E-02 5776 0.120E-01 0.106E-01
DAV: 13 -0.732683404114E+03 -0.11259E-03 -0.18062E-03 5984 0.518E-02 0.112E-01
DAV: 14 -0.732683404524E+03 -0.40959E-06 -0.48324E-04 5776 0.246E-02 0.116E-01
DAV: 15 -0.732683330737E+03 0.73787E-04 -0.10899E-03 5104 0.328E-02 0.631E-02
DAV: 16 -0.732683319695E+03 0.11042E-04 -0.33290E-04 4032 0.172E-02 0.426E-02
DAV: 17 -0.732683308318E+03 0.11377E-04 -0.72581E-05 3200 0.861E-03 0.123E-02
DAV: 18 -0.732683307698E+03 0.61939E-06 -0.59776E-06 2944 0.352E-03
8 T= 374. E= -.72751619E+03 F= -.73268331E+03 E0= -.73266030E+03 EK= 0.51671E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732917837680E+03 -0.23453E+00 -0.11828E+02 5120 0.226E+01 0.624E+00
DAV: 2 -0.735162803865E+03 -0.22450E+01 -0.43087E+01 5792 0.649E+00 0.103E+01
DAV: 3 -0.733000747375E+03 0.21621E+01 -0.95116E+00 6048 0.385E+00 0.635E+00
DAV: 4 -0.732652330531E+03 0.34842E+00 -0.33658E+00 5872 0.164E+00 0.230E+00
DAV: 5 -0.732630515949E+03 0.21815E-01 -0.77300E-01 5792 0.105E+00 0.157E+00
DAV: 6 -0.732616141126E+03 0.14375E-01 -0.27341E-01 6000 0.565E-01 0.948E-01
DAV: 7 -0.732609201874E+03 0.69393E-02 -0.79157E-02 5776 0.382E-01 0.694E-01
DAV: 8 -0.732610451533E+03 -0.12497E-02 -0.92912E-02 5824 0.281E-01 0.776E-01
DAV: 9 -0.732606636795E+03 0.38147E-02 -0.35276E-02 5712 0.187E-01 0.335E-01
DAV: 10 -0.732605964368E+03 0.67243E-03 -0.10789E-02 5888 0.112E-01 0.156E-01
DAV: 11 -0.732605853973E+03 0.11039E-03 -0.17917E-03 5824 0.570E-02 0.604E-02
DAV: 12 -0.732605860229E+03 -0.62553E-05 -0.30453E-04 5840 0.305E-02 0.572E-02
DAV: 13 -0.732605845640E+03 0.14589E-04 -0.14563E-04 5856 0.175E-02 0.214E-02
DAV: 14 -0.732605852090E+03 -0.64504E-05 -0.85401E-05 3552 0.104E-02
9 T= 380. E= -.72735054E+03 F= -.73260585E+03 E0= -.73257789E+03 EK= 0.52553E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732747241536E+03 -0.14140E+00 -0.11797E+02 5120 0.228E+01 0.550E+00
DAV: 2 -0.734744188543E+03 -0.19969E+01 -0.34735E+01 5840 0.606E+00 0.913E+00
DAV: 3 -0.733093307077E+03 0.16509E+01 -0.82769E+00 5936 0.339E+00 0.754E+00
DAV: 4 -0.732697105466E+03 0.39620E+00 -0.25754E+00 5984 0.133E+00 0.168E+00
DAV: 5 -0.732711851392E+03 -0.14746E-01 -0.36660E-01 5952 0.919E-01 0.244E+00
DAV: 6 -0.732689449915E+03 0.22401E-01 -0.23544E-01 5952 0.501E-01 0.121E+00
DAV: 7 -0.732685415635E+03 0.40343E-02 -0.97322E-02 5888 0.458E-01 0.138E+00
DAV: 8 -0.732688725808E+03 -0.33102E-02 -0.23793E-01 6128 0.390E-01 0.149E+00
DAV: 9 -0.732676422969E+03 0.12303E-01 -0.27409E-02 6096 0.213E-01 0.285E-01
DAV: 10 -0.732678171295E+03 -0.17483E-02 -0.94972E-03 6112 0.110E-01 0.653E-01
DAV: 11 -0.732676237190E+03 0.19341E-02 -0.93983E-03 6160 0.105E-01 0.267E-01
DAV: 12 -0.732676036545E+03 0.20065E-03 -0.71853E-04 5888 0.412E-02 0.751E-02
DAV: 13 -0.732676036059E+03 0.48582E-06 -0.70208E-05 5856 0.181E-02
10 T= 385. E= -.72735195E+03 F= -.73267604E+03 E0= -.73263912E+03 EK= 0.53241E+01 SP= 0.00E+00 SK= 0.00E+00
11 T= 367. E= -.71814169E+03 F= -.72321879E+03 E0= -.72321879E+03 EK= 0.50771E+01 SP= 0.00E+00 SK= 0.00E+00
12 T= 328. E= -.71849719E+03 F= -.72303689E+03 E0= -.72303689E+03 EK= 0.45397E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.731923196080E+03 0.75284E+00 -0.70464E+02 5120 0.561E+01
DAV: 2 -0.733808222628E+03 -0.18850E+01 -0.18849E+01 6016 0.819E+00
DAV: 3 -0.733824283208E+03 -0.16061E-01 -0.16060E-01 6016 0.775E-01
DAV: 4 -0.733824673809E+03 -0.39060E-03 -0.39059E-03 6016 0.105E-01 0.712E+00
DAV: 5 -0.734607806377E+03 -0.78313E+00 -0.30650E+01 6256 0.533E+00 0.112E+01
DAV: 6 -0.732775304482E+03 0.18325E+01 -0.17321E+01 5984 0.370E+00 0.403E+00
DAV: 7 -0.732894647153E+03 -0.11934E+00 -0.42858E+00 5840 0.178E+00 0.537E+00
DAV: 8 -0.732578600333E+03 0.31605E+00 -0.21007E+00 5968 0.135E+00 0.214E+00
DAV: 9 -0.732561662170E+03 0.16938E-01 -0.41174E-01 5920 0.843E-01 0.109E+00
DAV: 10 -0.732563291229E+03 -0.16291E-02 -0.19800E-01 5872 0.431E-01 0.997E-01
DAV: 11 -0.732556864422E+03 0.64268E-02 -0.67674E-02 5952 0.247E-01 0.527E-01
DAV: 12 -0.732558570861E+03 -0.17064E-02 -0.57368E-02 5824 0.175E-01 0.710E-01
DAV: 13 -0.732557019738E+03 0.15511E-02 -0.54609E-02 6048 0.187E-01 0.444E-01
DAV: 14 -0.732555736137E+03 0.12836E-02 -0.93917E-03 5808 0.910E-02 0.849E-02
DAV: 15 -0.732555733343E+03 0.27942E-05 -0.76343E-04 5952 0.507E-02 0.679E-02
DAV: 16 -0.732555715686E+03 0.17657E-04 -0.30395E-04 5456 0.206E-02 0.257E-02
DAV: 17 -0.732555715122E+03 0.56380E-06 -0.37902E-05 2976 0.753E-03
13 T= 351. E= -.72770372E+03 F= -.73255572E+03 E0= -.73251725E+03 EK= 0.48520E+01 SP= 0.00E+00 SK= 0.00E+00
14 T= 396. E= -.71804699E+03 F= -.72351756E+03 E0= -.72351756E+03 EK= 0.54706E+01 SP= 0.00E+00 SK= 0.00E+00
15 T= 410. E= -.71816562E+03 F= -.72384124E+03 E0= -.72384124E+03 EK= 0.56756E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.734216889055E+03 -0.16612E+01 -0.77212E+02 5120 0.584E+01
DAV: 2 -0.736311874241E+03 -0.20950E+01 -0.20947E+01 6016 0.863E+00
DAV: 3 -0.736329790326E+03 -0.17916E-01 -0.17915E-01 6016 0.820E-01
DAV: 4 -0.736330227467E+03 -0.43714E-03 -0.43713E-03 6016 0.111E-01 0.738E+00
DAV: 5 -0.734913682234E+03 0.14165E+01 -0.39957E+00 6080 0.468E+00 0.625E+00
DAV: 6 -0.735027871499E+03 -0.11419E+00 -0.14003E+01 5936 0.315E+00 0.386E+00
DAV: 7 -0.734864630434E+03 0.16324E+00 -0.10244E+00 5744 0.168E+00 0.534E+00
DAV: 8 -0.734884057321E+03 -0.19427E-01 -0.81535E-02 5984 0.547E-01 0.566E+00
DAV: 9 -0.734862862358E+03 0.21195E-01 -0.15861E-02 6320 0.361E-01 0.577E+00
DAV: 10 -0.734770739026E+03 0.92123E-01 -0.12366E+00 5872 0.113E+00 0.481E+00
DAV: 11 -0.734719779093E+03 0.50960E-01 -0.56836E-01 5760 0.591E-01 0.432E+00
DAV: 12 -0.734746396558E+03 -0.26617E-01 -0.21089E+00 6496 0.126E+00 0.595E+00
DAV: 13 -0.734630138238E+03 0.11626E+00 -0.14125E+00 5920 0.869E-01 0.299E+00
DAV: 14 -0.734618519160E+03 0.11619E-01 -0.23231E-02 5632 0.263E-01 0.254E+00
DAV: 15 -0.734601122301E+03 0.17397E-01 -0.32682E-02 5824 0.381E-01 0.180E+00
DAV: 16 -0.734587745755E+03 0.13377E-01 -0.38034E-02 5728 0.292E-01 0.111E+00
DAV: 17 -0.734582680928E+03 0.50648E-02 -0.16099E-02 5808 0.282E-01 0.498E-01
DAV: 18 -0.734582239658E+03 0.44127E-03 -0.27996E-03 5984 0.113E-01 0.308E-01
DAV: 19 -0.734581936005E+03 0.30365E-03 -0.14811E-03 5808 0.594E-02 0.209E-01
DAV: 20 -0.734581838818E+03 0.97187E-04 -0.24610E-03 5728 0.929E-02 0.149E-01
DAV: 21 -0.734581739084E+03 0.99734E-04 -0.27414E-04 5792 0.299E-02 0.951E-02
DAV: 22 -0.734581719884E+03 0.19200E-04 -0.58118E-05 4032 0.136E-02 0.785E-02
DAV: 23 -0.734581702722E+03 0.17162E-04 -0.65418E-05 3360 0.109E-02 0.521E-02
DAV: 24 -0.734581693276E+03 0.94460E-05 -0.13576E-05 2960 0.798E-03
16 T= 423. E= -.72873473E+03 F= -.73458169E+03 E0= -.73456687E+03 EK= 0.58470E+01 SP= 0.00E+00 SK= 0.00E+00
17 T= 453. E= -.71918693E+03 F= -.72545635E+03 E0= -.72545635E+03 EK= 0.62694E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735116905347E+03 -0.53520E+00 -0.46336E+02 5120 0.456E+01
DAV: 2 -0.736383187613E+03 -0.12663E+01 -0.12662E+01 6032 0.672E+00
DAV: 3 -0.736393921355E+03 -0.10734E-01 -0.10734E-01 6000 0.628E-01
DAV: 4 -0.736394198920E+03 -0.27756E-03 -0.27756E-03 6016 0.866E-02 0.485E+00
DAV: 5 -0.735868328045E+03 0.52587E+00 -0.78625E-01 5776 0.244E+00 0.238E+00
DAV: 6 -0.735807673453E+03 0.60655E-01 -0.43870E-01 6016 0.144E+00 0.118E+00
DAV: 7 -0.735850650452E+03 -0.42977E-01 -0.23036E-01 5728 0.116E+00 0.117E+00
DAV: 8 -0.735811328613E+03 0.39322E-01 -0.57409E-02 5680 0.600E-01 0.764E-01
DAV: 9 -0.735806174375E+03 0.51542E-02 -0.40175E-02 5840 0.476E-01 0.554E-01
DAV: 10 -0.735804345817E+03 0.18286E-02 -0.10388E-02 5728 0.202E-01 0.184E-01
DAV: 11 -0.735804742286E+03 -0.39647E-03 -0.16280E-03 5744 0.750E-02 0.255E-01
DAV: 12 -0.735804097033E+03 0.64525E-03 -0.15940E-03 6352 0.922E-02 0.475E-02
DAV: 13 -0.735804101655E+03 -0.46225E-05 -0.23932E-04 5760 0.331E-02 0.258E-02
DAV: 14 -0.735804098017E+03 0.36380E-05 -0.19282E-05 3744 0.121E-02
18 T= 487. E= -.72906199E+03 F= -.73580410E+03 E0= -.73580623E+03 EK= 0.67421E+01 SP= 0.00E+00 SK= 0.00E+00
19 T= 503. E= -.71984175E+03 F= -.72679365E+03 E0= -.72679365E+03 EK= 0.69519E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735687297338E+03 0.11680E+00 -0.49822E+02 5120 0.474E+01
DAV: 2 -0.737005412526E+03 -0.13181E+01 -0.13180E+01 6016 0.687E+00
DAV: 3 -0.737016867065E+03 -0.11455E-01 -0.11454E-01 5936 0.646E-01
DAV: 4 -0.737017164486E+03 -0.29742E-03 -0.29741E-03 6016 0.896E-02 0.615E+00
DAV: 5 -0.736765188597E+03 0.25198E+00 -0.10589E+01 6192 0.423E+00 0.314E+00
DAV: 6 -0.736549156125E+03 0.21603E+00 -0.54539E-01 5952 0.196E+00 0.212E+00
DAV: 7 -0.736441517589E+03 0.10764E+00 -0.42215E-01 5840 0.208E+00 0.101E+00
DAV: 8 -0.736435620411E+03 0.58972E-02 -0.14468E-01 5888 0.868E-01 0.799E-01
DAV: 9 -0.736435175144E+03 0.44527E-03 -0.69289E-02 5904 0.522E-01 0.482E-01
DAV: 10 -0.736430557255E+03 0.46179E-02 -0.25718E-02 5760 0.282E-01 0.184E-01
DAV: 11 -0.736430522115E+03 0.35140E-04 -0.22096E-03 6784 0.151E-01 0.153E-01
DAV: 12 -0.736430510667E+03 0.11448E-04 -0.37012E-03 5744 0.866E-02 0.135E-01
DAV: 13 -0.736430223122E+03 0.28754E-03 -0.10664E-03 6576 0.742E-02 0.450E-02
DAV: 14 -0.736430228443E+03 -0.53205E-05 -0.20167E-04 5872 0.321E-02 0.416E-02
DAV: 15 -0.736430199775E+03 0.28668E-04 -0.14356E-04 5856 0.212E-02 0.137E-02
DAV: 16 -0.736430198534E+03 0.12412E-05 -0.90176E-06 3616 0.102E-02
20 T= 493. E= -.72961205E+03 F= -.73643020E+03 E0= -.73644366E+03 EK= 0.68181E+01 SP= 0.00E+00 SK= 0.00E+00
21 T= 473. E= -.72107160E+03 F= -.72761268E+03 E0= -.72761268E+03 EK= 0.65411E+01 SP= 0.00E+00 SK= 0.00E+00
22 T= 442. E= -.72125934E+03 F= -.72737398E+03 E0= -.72737398E+03 EK= 0.61146E+01 SP= 0.00E+00 SK= 0.00E+00
23 T= 445. E= -.72138577E+03 F= -.72754062E+03 E0= -.72754062E+03 EK= 0.61549E+01 SP= 0.00E+00 SK= 0.00E+00
24 T= 448. E= -.72135445E+03 F= -.72754909E+03 E0= -.72754909E+03 EK= 0.61946E+01 SP= 0.00E+00 SK= 0.00E+00
25 T= 463. E= -.72120032E+03 F= -.72760227E+03 E0= -.72760227E+03 EK= 0.64020E+01 SP= 0.00E+00 SK= 0.00E+00
26 T= 472. E= -.72128421E+03 F= -.72781787E+03 E0= -.72781787E+03 EK= 0.65337E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729011339662E+03 0.74189E+01 -0.31465E+03 5120 0.118E+02
DAV: 2 -0.739383739898E+03 -0.10372E+02 -0.10369E+02 6016 0.190E+01
DAV: 3 -0.739475376673E+03 -0.91637E-01 -0.91624E-01 6000 0.189E+00
DAV: 4 -0.739477576096E+03 -0.21994E-02 -0.21992E-02 6048 0.252E-01 0.109E+01
DAV: 5 -0.737283380843E+03 0.21942E+01 -0.33611E+00 5888 0.486E+00 0.553E+00
DAV: 6 -0.736917368827E+03 0.36601E+00 -0.24396E+00 6000 0.395E+00 0.197E+00
DAV: 7 -0.736941160674E+03 -0.23792E-01 -0.52309E-01 6032 0.154E+00 0.141E+00
DAV: 8 -0.736941704403E+03 -0.54373E-03 -0.19646E-01 5792 0.607E-01 0.808E-01
DAV: 9 -0.736937987583E+03 0.37168E-02 -0.16110E-02 5920 0.298E-01 0.453E-01
DAV: 10 -0.736936752682E+03 0.12349E-02 -0.50209E-02 6064 0.349E-01 0.365E-01
DAV: 11 -0.736935305018E+03 0.14477E-02 -0.30800E-02 6000 0.198E-01 0.130E-01
DAV: 12 -0.736935150445E+03 0.15457E-03 -0.23963E-03 5760 0.777E-02 0.661E-02
DAV: 13 -0.736935119853E+03 0.30592E-04 -0.17856E-04 6016 0.240E-02 0.346E-02
DAV: 14 -0.736935123750E+03 -0.38967E-05 -0.70314E-05 5744 0.203E-02
27 T= 498. E= -.73005139E+03 F= -.73693512E+03 E0= -.73694333E+03 EK= 0.68837E+01 SP= 0.00E+00 SK= 0.00E+00
28 T= 520. E= -.72097590E+03 F= -.72816110E+03 E0= -.72816110E+03 EK= 0.71852E+01 SP= 0.00E+00 SK= 0.00E+00
29 T= 544. E= -.72153917E+03 F= -.72906736E+03 E0= -.72906736E+03 EK= 0.75282E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735746213065E+03 0.11889E+01 -0.98730E+02 5120 0.669E+01
DAV: 2 -0.738513399881E+03 -0.27672E+01 -0.27668E+01 6032 0.985E+00
DAV: 3 -0.738537384975E+03 -0.23985E-01 -0.23984E-01 5936 0.943E-01
DAV: 4 -0.738537987765E+03 -0.60279E-03 -0.60277E-03 6016 0.130E-01 0.675E+00
DAV: 5 -0.737802301127E+03 0.73569E+00 -0.10639E+00 5888 0.297E+00 0.352E+00
DAV: 6 -0.737680158825E+03 0.12214E+00 -0.89160E-01 5968 0.240E+00 0.116E+00
DAV: 7 -0.737686313025E+03 -0.61542E-02 -0.18088E-01 5984 0.104E+00 0.712E-01
DAV: 8 -0.737685859752E+03 0.45327E-03 -0.21124E-02 5904 0.344E-01 0.304E-01
DAV: 9 -0.737685253559E+03 0.60619E-03 -0.38370E-03 6000 0.145E-01 0.143E-01
DAV: 10 -0.737685163145E+03 0.90415E-04 -0.63193E-04 6080 0.830E-02 0.422E-02
DAV: 11 -0.737685171928E+03 -0.87838E-05 -0.48515E-04 6016 0.532E-02 0.295E-02
DAV: 12 -0.737685169490E+03 0.24383E-05 -0.45510E-05 5072 0.149E-02
30 T= 557. E= -.72997556E+03 F= -.73768517E+03 E0= -.73769322E+03 EK= 0.77096E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737877038390E+03 -0.19187E+00 -0.14867E+02 5760 0.258E+01 0.370E+00
DAV: 2 -0.738329393620E+03 -0.45236E+00 -0.55347E+00 5872 0.447E+00 0.229E+00
DAV: 3 -0.738275627275E+03 0.53766E-01 -0.17739E-01 5952 0.108E+00 0.133E+00
DAV: 4 -0.738258054672E+03 0.17573E-01 -0.60085E-02 5888 0.613E-01 0.513E-01
DAV: 5 -0.738256997040E+03 0.10576E-02 -0.16103E-02 6144 0.358E-01 0.178E-01
DAV: 6 -0.738257333533E+03 -0.33649E-03 -0.42327E-03 5920 0.145E-01 0.134E-01
DAV: 7 -0.738257257824E+03 0.75709E-04 -0.34330E-04 5968 0.545E-02 0.749E-02
DAV: 8 -0.738257208480E+03 0.49343E-04 -0.15678E-04 5920 0.352E-02 0.193E-02
DAV: 9 -0.738257209863E+03 -0.13830E-05 -0.66318E-05 5936 0.199E-02
31 T= 598. E= -.72998178E+03 F= -.73825721E+03 E0= -.73826142E+03 EK= 0.82754E+01 SP= 0.00E+00 SK= 0.00E+00
32 T= 559. E= -.72230637E+03 F= -.73003122E+03 E0= -.73003122E+03 EK= 0.77249E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736749142277E+03 0.15081E+01 -0.47560E+02 5168 0.466E+01
DAV: 2 -0.737994566053E+03 -0.12454E+01 -0.12453E+01 6016 0.668E+00
DAV: 3 -0.738005546892E+03 -0.10981E-01 -0.10981E-01 6016 0.632E-01
DAV: 4 -0.738005837594E+03 -0.29070E-03 -0.29070E-03 6016 0.893E-02 0.437E+00
DAV: 5 -0.737595740878E+03 0.41010E+00 -0.60251E-01 6592 0.263E+00 0.232E+00
DAV: 6 -0.737534785618E+03 0.60955E-01 -0.44190E-01 6016 0.160E+00 0.937E-01
DAV: 7 -0.737540542667E+03 -0.57570E-02 -0.15357E-01 5968 0.665E-01 0.733E-01
DAV: 8 -0.737535423932E+03 0.51187E-02 -0.42247E-02 5920 0.295E-01 0.363E-01
DAV: 9 -0.737535134179E+03 0.28975E-03 -0.47555E-03 6160 0.171E-01 0.153E-01
DAV: 10 -0.737534995141E+03 0.13904E-03 -0.10162E-03 5984 0.794E-02 0.625E-02
DAV: 11 -0.737534998325E+03 -0.31840E-05 -0.32599E-04 6000 0.505E-02 0.237E-02
DAV: 12 -0.737534998315E+03 0.99935E-08 -0.77636E-05 5760 0.211E-02
33 T= 542. E= -.73003417E+03 F= -.73753500E+03 E0= -.73754333E+03 EK= 0.75008E+01 SP= 0.00E+00 SK= 0.00E+00
34 T= 509. E= -.72338620E+03 F= -.73043223E+03 E0= -.73043223E+03 EK= 0.70460E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736532444262E+03 0.10026E+01 -0.45721E+02 5120 0.451E+01
DAV: 2 -0.737728591969E+03 -0.11961E+01 -0.11960E+01 6000 0.642E+00
DAV: 3 -0.737739170543E+03 -0.10579E-01 -0.10578E-01 6016 0.613E-01
DAV: 4 -0.737739447040E+03 -0.27650E-03 -0.27649E-03 6000 0.865E-02 0.423E+00
DAV: 5 -0.737406827967E+03 0.33262E+00 -0.43997E-01 5920 0.200E+00 0.221E+00
DAV: 6 -0.737343353225E+03 0.63475E-01 -0.42804E-01 5984 0.173E+00 0.712E-01
DAV: 7 -0.737344048585E+03 -0.69536E-03 -0.94024E-02 6016 0.744E-01 0.540E-01
DAV: 8 -0.737341560751E+03 0.24878E-02 -0.18343E-02 5824 0.298E-01 0.312E-01
DAV: 9 -0.737341362149E+03 0.19860E-03 -0.64894E-03 5840 0.144E-01 0.236E-01
DAV: 10 -0.737340665601E+03 0.69655E-03 -0.26577E-03 5888 0.108E-01 0.760E-02
DAV: 11 -0.737340625184E+03 0.40417E-04 -0.37190E-04 6288 0.653E-02 0.416E-02
DAV: 12 -0.737340620029E+03 0.51549E-05 -0.38663E-04 5872 0.405E-02 0.290E-02
DAV: 13 -0.737340611094E+03 0.89345E-05 -0.68459E-05 5728 0.158E-02
35 T= 500. E= -.73042134E+03 F= -.73734061E+03 E0= -.73734898E+03 EK= 0.69193E+01 SP= 0.00E+00 SK= 0.00E+00
36 T= 501. E= -.72431395E+03 F= -.73124113E+03 E0= -.73124113E+03 EK= 0.69272E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737562191837E+03 -0.22157E+00 -0.45401E+02 5120 0.453E+01
DAV: 2 -0.738786536850E+03 -0.12243E+01 -0.12241E+01 5936 0.657E+00
DAV: 3 -0.738797280859E+03 -0.10744E-01 -0.10744E-01 5936 0.625E-01
DAV: 4 -0.738797560204E+03 -0.27935E-03 -0.27934E-03 6016 0.882E-02 0.474E+00
DAV: 5 -0.738390322754E+03 0.40724E+00 -0.53773E-01 6416 0.251E+00 0.251E+00
DAV: 6 -0.738319889322E+03 0.70433E-01 -0.51810E-01 6000 0.191E+00 0.878E-01
DAV: 7 -0.738322034801E+03 -0.21455E-02 -0.98809E-02 5984 0.806E-01 0.530E-01
DAV: 8 -0.738321221782E+03 0.81302E-03 -0.13254E-02 5984 0.288E-01 0.237E-01
DAV: 9 -0.738320899861E+03 0.32192E-03 -0.25617E-03 6016 0.121E-01 0.130E-01
DAV: 10 -0.738320785235E+03 0.11463E-03 -0.46316E-04 6032 0.797E-02 0.412E-02
DAV: 11 -0.738320777752E+03 0.74827E-05 -0.33126E-04 6032 0.534E-02 0.247E-02
DAV: 12 -0.738320775061E+03 0.26906E-05 -0.55346E-05 5904 0.177E-02
37 T= 512. E= -.73124267E+03 F= -.73832078E+03 E0= -.73832660E+03 EK= 0.70781E+01 SP= 0.00E+00 SK= 0.00E+00
38 T= 495. E= -.72511722E+03 F= -.73196067E+03 E0= -.73196067E+03 EK= 0.68435E+01 SP= 0.00E+00 SK= 0.00E+00
39 T= 517. E= -.72546796E+03 F= -.73262014E+03 E0= -.73262014E+03 EK= 0.71522E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736371178343E+03 0.19496E+01 -0.93618E+02 5120 0.649E+01
DAV: 2 -0.739050486013E+03 -0.26793E+01 -0.26789E+01 6048 0.968E+00
DAV: 3 -0.739074439523E+03 -0.23954E-01 -0.23952E-01 6016 0.940E-01
DAV: 4 -0.739075059401E+03 -0.61988E-03 -0.61985E-03 6016 0.131E-01 0.601E+00
DAV: 5 -0.738397754627E+03 0.67730E+00 -0.92114E-01 6080 0.288E+00 0.316E+00
DAV: 6 -0.738272057970E+03 0.12570E+00 -0.90191E-01 6016 0.254E+00 0.997E-01
DAV: 7 -0.738281435049E+03 -0.93771E-02 -0.20040E-01 6016 0.106E+00 0.777E-01
DAV: 8 -0.738280396157E+03 0.10389E-02 -0.19157E-02 5920 0.316E-01 0.394E-01
DAV: 9 -0.738279594225E+03 0.80193E-03 -0.48267E-03 5984 0.164E-01 0.189E-01
DAV: 10 -0.738279399805E+03 0.19442E-03 -0.77337E-04 6224 0.106E-01 0.606E-02
DAV: 11 -0.738279392463E+03 0.73427E-05 -0.78410E-04 6016 0.760E-02 0.297E-02
DAV: 12 -0.738279392489E+03 -0.26073E-07 -0.12051E-04 5952 0.237E-02 0.204E-02
DAV: 13 -0.738279387937E+03 0.45515E-05 -0.19810E-05 3792 0.117E-02
40 T= 487. E= -.73154800E+03 F= -.73827939E+03 E0= -.73828327E+03 EK= 0.67314E+01 SP= 0.00E+00 SK= 0.00E+00
41 T= 494. E= -.72604205E+03 F= -.73288028E+03 E0= -.73288028E+03 EK= 0.68382E+01 SP= 0.00E+00 SK= 0.00E+00
42 T= 508. E= -.72621778E+03 F= -.73323698E+03 E0= -.73323698E+03 EK= 0.70192E+01 SP= 0.00E+00 SK= 0.00E+00
43 T= 487. E= -.72607557E+03 F= -.73281315E+03 E0= -.73281315E+03 EK= 0.67376E+01 SP= 0.00E+00 SK= 0.00E+00
44 T= 492. E= -.72627918E+03 F= -.73308815E+03 E0= -.73308815E+03 EK= 0.68090E+01 SP= 0.00E+00 SK= 0.00E+00
45 T= 472. E= -.72638187E+03 F= -.73291282E+03 E0= -.73291282E+03 EK= 0.65310E+01 SP= 0.00E+00 SK= 0.00E+00
46 T= 484. E= -.72681523E+03 F= -.73351305E+03 E0= -.73351305E+03 EK= 0.66978E+01 SP= 0.00E+00 SK= 0.00E+00
47 T= 475. E= -.72660467E+03 F= -.73317035E+03 E0= -.73317035E+03 EK= 0.65657E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723277953999E+03 0.15001E+02 -0.48582E+03 5120 0.146E+02
DAV: 2 -0.742119280581E+03 -0.18841E+02 -0.18831E+02 6000 0.253E+01
DAV: 3 -0.742305486262E+03 -0.18621E+00 -0.18618E+00 6016 0.268E+00
DAV: 4 -0.742310212958E+03 -0.47267E-02 -0.47263E-02 6032 0.360E-01 0.123E+01
DAV: 5 -0.739298270533E+03 0.30119E+01 -0.41787E+00 5872 0.563E+00 0.625E+00
DAV: 6 -0.738733123882E+03 0.56515E+00 -0.33983E+00 6000 0.478E+00 0.216E+00
DAV: 7 -0.738758253741E+03 -0.25130E-01 -0.72617E-01 5984 0.199E+00 0.158E+00
DAV: 8 -0.738753401743E+03 0.48520E-02 -0.83893E-02 6000 0.662E-01 0.683E-01
DAV: 9 -0.738748535715E+03 0.48660E-02 -0.19340E-02 6016 0.348E-01 0.269E-01
DAV: 10 -0.738747524916E+03 0.10108E-02 -0.34737E-03 6304 0.237E-01 0.985E-02
DAV: 11 -0.738746894306E+03 0.63061E-03 -0.29727E-03 5888 0.151E-01 0.137E-01
DAV: 12 -0.738747866635E+03 -0.97233E-03 -0.16386E-03 5872 0.108E-01 0.157E-01
DAV: 13 -0.738748066653E+03 -0.20002E-03 -0.76802E-04 5904 0.796E-02 0.129E-01
DAV: 14 -0.738748481022E+03 -0.41437E-03 -0.93534E-04 6048 0.114E-01 0.106E-01
DAV: 15 -0.738750756325E+03 -0.22753E-02 -0.48935E-03 6560 0.271E-01 0.166E-01
DAV: 16 -0.738748384045E+03 0.23723E-02 -0.52228E-03 6128 0.262E-01 0.906E-02
DAV: 17 -0.738748255970E+03 0.12807E-03 -0.11654E-03 6000 0.883E-02 0.637E-02
DAV: 18 -0.738747535554E+03 0.72042E-03 -0.12485E-03 6688 0.136E-01 0.731E-02
DAV: 19 -0.738746286976E+03 0.12486E-02 -0.20829E-03 6224 0.150E-01 0.146E-01
DAV: 20 -0.738746688356E+03 -0.40138E-03 -0.64162E-04 5744 0.516E-02 0.129E-01
DAV: 21 -0.738746825644E+03 -0.13729E-03 -0.33090E-05 4560 0.161E-02 0.122E-01
DAV: 22 -0.738746903093E+03 -0.77450E-04 -0.15205E-05 3648 0.106E-02 0.116E-01
DAV: 23 -0.738747217184E+03 -0.31409E-03 -0.10443E-04 5216 0.391E-02 0.953E-02
DAV: 24 -0.738747879097E+03 -0.66191E-03 -0.11181E-03 6144 0.127E-01 0.581E-02
DAV: 25 -0.738748165494E+03 -0.28640E-03 -0.80187E-04 5952 0.741E-02 0.555E-02
DAV: 26 -0.738748394623E+03 -0.22913E-03 -0.18340E-04 6160 0.511E-02 0.633E-02
DAV: 27 -0.738748325369E+03 0.69254E-04 -0.94660E-05 5728 0.223E-02 0.650E-02
DAV: 28 -0.738748285093E+03 0.40276E-04 -0.10246E-05 3712 0.988E-03 0.630E-02
DAV: 29 -0.738748272349E+03 0.12744E-04 -0.57882E-06 2944 0.550E-03 0.611E-02
DAV: 30 -0.738748110201E+03 0.16215E-03 -0.77515E-05 5072 0.351E-02 0.572E-02
DAV: 31 -0.738747053113E+03 0.10571E-02 -0.20530E-03 6752 0.181E-01 0.107E-01
DAV: 32 -0.738746985581E+03 0.67532E-04 -0.83946E-04 5888 0.531E-02 0.115E-01
DAV: 33 -0.738747000502E+03 -0.14920E-04 -0.14928E-05 4224 0.747E-03 0.115E-01
DAV: 34 -0.738747058564E+03 -0.58062E-04 -0.34987E-06 3328 0.668E-03 0.112E-01
DAV: 35 -0.738747000567E+03 0.57997E-04 -0.29282E-06 3264 0.578E-03 0.116E-01
DAV: 36 -0.738746771238E+03 0.22933E-03 -0.44775E-05 4368 0.235E-02 0.132E-01
DAV: 37 -0.738746977688E+03 -0.20645E-03 -0.30236E-05 4016 0.210E-02 0.118E-01
DAV: 38 -0.738746952026E+03 0.25663E-04 -0.28034E-06 3024 0.360E-03 0.120E-01
DAV: 39 -0.738747037186E+03 -0.85161E-04 -0.67452E-06 3664 0.971E-03 0.114E-01
DAV: 40 -0.738747399212E+03 -0.36203E-03 -0.18875E-04 5424 0.502E-02 0.878E-02
DAV: 41 -0.738747696163E+03 -0.29695E-03 -0.29576E-04 5472 0.575E-02 0.672E-02
DAV: 42 -0.738747866935E+03 -0.17077E-03 -0.18369E-04 5856 0.411E-02 0.569E-02
DAV: 43 -0.738747864870E+03 0.20654E-05 -0.37413E-05 4448 0.106E-02
48 T= 476. E= -.73216008E+03 F= -.73874786E+03 E0= -.73875319E+03 EK= 0.65878E+01 SP= 0.00E+00 SK= 0.00E+00
49 T= 427. E= -.72712299E+03 F= -.73303387E+03 E0= -.73303387E+03 EK= 0.59109E+01 SP= 0.00E+00 SK= 0.00E+00
50 T= 425. E= -.72726733E+03 F= -.73314682E+03 E0= -.73314682E+03 EK= 0.58795E+01 SP= 0.00E+00 SK= 0.00E+00
51 T= 406. E= -.72737907E+03 F= -.73299785E+03 E0= -.73299785E+03 EK= 0.56188E+01 SP= 0.00E+00 SK= 0.00E+00
52 T= 401. E= -.72769681E+03 F= -.73324321E+03 E0= -.73324321E+03 EK= 0.55464E+01 SP= 0.00E+00 SK= 0.00E+00
53 T= 418. E= -.72767171E+03 F= -.73345846E+03 E0= -.73345846E+03 EK= 0.57868E+01 SP= 0.00E+00 SK= 0.00E+00
54 T= 420. E= -.72750908E+03 F= -.73332177E+03 E0= -.73332177E+03 EK= 0.58127E+01 SP= 0.00E+00 SK= 0.00E+00
55 T= 428. E= -.72774611E+03 F= -.73366683E+03 E0= -.73366683E+03 EK= 0.59207E+01 SP= 0.00E+00 SK= 0.00E+00
56 T= 426. E= -.72782421E+03 F= -.73370974E+03 E0= -.73370974E+03 EK= 0.58855E+01 SP= 0.00E+00 SK= 0.00E+00
57 T= 450. E= -.72763664E+03 F= -.73386249E+03 E0= -.73386249E+03 EK= 0.62258E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724344871769E+03 0.14403E+02 -0.47482E+03 5120 0.145E+02
DAV: 2 -0.742131826519E+03 -0.17787E+02 -0.17780E+02 6000 0.245E+01
DAV: 3 -0.742293380806E+03 -0.16155E+00 -0.16153E+00 6000 0.250E+00
DAV: 4 -0.742297305949E+03 -0.39251E-02 -0.39247E-02 6048 0.336E-01 0.122E+01
DAV: 5 -0.739324635056E+03 0.29727E+01 -0.40128E+00 5984 0.584E+00 0.625E+00
DAV: 6 -0.738826165178E+03 0.49847E+00 -0.38142E+00 5968 0.484E+00 0.216E+00
DAV: 7 -0.738842242598E+03 -0.16077E-01 -0.70383E-01 5936 0.187E+00 0.174E+00
DAV: 8 -0.738842532140E+03 -0.28954E-03 -0.12846E-01 5792 0.629E-01 0.969E-01
DAV: 9 -0.738842948089E+03 -0.41595E-03 -0.67099E-02 5856 0.461E-01 0.503E-01
DAV: 10 -0.738839542043E+03 0.34060E-02 -0.31487E-02 5888 0.322E-01 0.212E-01
DAV: 11 -0.738839455915E+03 0.86128E-04 -0.62070E-03 6000 0.133E-01 0.828E-02
DAV: 12 -0.738839411655E+03 0.44259E-04 -0.69542E-04 5840 0.454E-02 0.377E-02
DAV: 13 -0.738839410724E+03 0.93134E-06 -0.39215E-05 5392 0.148E-02
58 T= 464. E= -.73242842E+03 F= -.73883941E+03 E0= -.73884796E+03 EK= 0.64110E+01 SP= 0.00E+00 SK= 0.00E+00
59 T= 444. E= -.72755432E+03 F= -.73369689E+03 E0= -.73369689E+03 EK= 0.61426E+01 SP= 0.00E+00 SK= 0.00E+00
60 T= 467. E= -.72755930E+03 F= -.73402069E+03 E0= -.73402069E+03 EK= 0.64614E+01 SP= 0.00E+00 SK= 0.00E+00
61 T= 450. E= -.72761251E+03 F= -.73384149E+03 E0= -.73384149E+03 EK= 0.62290E+01 SP= 0.00E+00 SK= 0.00E+00
62 T= 432. E= -.72805174E+03 F= -.73403210E+03 E0= -.73403210E+03 EK= 0.59804E+01 SP= 0.00E+00 SK= 0.00E+00
63 T= 398. E= -.72822613E+03 F= -.73372512E+03 E0= -.73372512E+03 EK= 0.54990E+01 SP= 0.00E+00 SK= 0.00E+00
64 T= 416. E= -.72803964E+03 F= -.73378758E+03 E0= -.73378758E+03 EK= 0.57479E+01 SP= 0.00E+00 SK= 0.00E+00
65 T= 446. E= -.72763966E+03 F= -.73380922E+03 E0= -.73380922E+03 EK= 0.61696E+01 SP= 0.00E+00 SK= 0.00E+00
66 T= 450. E= -.72788681E+03 F= -.73410855E+03 E0= -.73410855E+03 EK= 0.62217E+01 SP= 0.00E+00 SK= 0.00E+00
67 T= 435. E= -.72815732E+03 F= -.73416854E+03 E0= -.73416854E+03 EK= 0.60112E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724328027663E+03 0.14511E+02 -0.47718E+03 5120 0.146E+02
DAV: 2 -0.742318007733E+03 -0.17990E+02 -0.17983E+02 6016 0.247E+01
DAV: 3 -0.742485158513E+03 -0.16715E+00 -0.16713E+00 6016 0.254E+00
DAV: 4 -0.742489249186E+03 -0.40907E-02 -0.40903E-02 6080 0.342E-01 0.117E+01
DAV: 5 -0.739658551727E+03 0.28307E+01 -0.34971E+00 6192 0.561E+00 0.618E+00
DAV: 6 -0.739115449826E+03 0.54310E+00 -0.38518E+00 6016 0.498E+00 0.194E+00
DAV: 7 -0.739145015103E+03 -0.29565E-01 -0.77337E-01 5968 0.189E+00 0.166E+00
DAV: 8 -0.739139483499E+03 0.55316E-02 -0.84327E-02 5808 0.626E-01 0.956E-01
DAV: 9 -0.739139251171E+03 0.23233E-03 -0.21000E-02 6032 0.436E-01 0.514E-01
DAV: 10 -0.739137930984E+03 0.13202E-02 -0.94977E-03 6144 0.212E-01 0.196E-01
DAV: 11 -0.739137338322E+03 0.59266E-03 -0.47483E-03 5760 0.183E-01 0.774E-02
DAV: 12 -0.739137358190E+03 -0.19868E-04 -0.14008E-03 5824 0.775E-02 0.467E-02
DAV: 13 -0.739137355653E+03 0.25377E-05 -0.11433E-04 6128 0.237E-02 0.270E-02
DAV: 14 -0.739137354096E+03 0.15570E-05 -0.63437E-05 5344 0.201E-02
68 T= 433. E= -.73314432E+03 F= -.73913735E+03 E0= -.73914663E+03 EK= 0.59930E+01 SP= 0.00E+00 SK= 0.00E+00
69 T= 404. E= -.72818621E+03 F= -.73377316E+03 E0= -.73377316E+03 EK= 0.55869E+01 SP= 0.00E+00 SK= 0.00E+00
70 T= 392. E= -.72855362E+03 F= -.73397511E+03 E0= -.73397511E+03 EK= 0.54215E+01 SP= 0.00E+00 SK= 0.00E+00
71 T= 360. E= -.72860983E+03 F= -.73358818E+03 E0= -.73358818E+03 EK= 0.49783E+01 SP= 0.00E+00 SK= 0.00E+00
72 T= 364. E= -.72892876E+03 F= -.73395832E+03 E0= -.73395832E+03 EK= 0.50296E+01 SP= 0.00E+00 SK= 0.00E+00
73 T= 335. E= -.72919340E+03 F= -.73383231E+03 E0= -.73383231E+03 EK= 0.46389E+01 SP= 0.00E+00 SK= 0.00E+00
74 T= 321. E= -.72961651E+03 F= -.73405576E+03 E0= -.73405576E+03 EK= 0.44393E+01 SP= 0.00E+00 SK= 0.00E+00
75 T= 347. E= -.72941295E+03 F= -.73420957E+03 E0= -.73420957E+03 EK= 0.47966E+01 SP= 0.00E+00 SK= 0.00E+00
76 T= 381. E= -.72916048E+03 F= -.73443095E+03 E0= -.73443095E+03 EK= 0.52705E+01 SP= 0.00E+00 SK= 0.00E+00
77 T= 417. E= -.72903035E+03 F= -.73480292E+03 E0= -.73480292E+03 EK= 0.57726E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728653341425E+03 0.10484E+02 -0.37905E+03 5120 0.130E+02
DAV: 2 -0.741551812124E+03 -0.12898E+02 -0.12894E+02 6016 0.210E+01
DAV: 3 -0.741672692472E+03 -0.12088E+00 -0.12086E+00 6000 0.215E+00
DAV: 4 -0.741675730167E+03 -0.30377E-02 -0.30374E-02 6016 0.291E-01 0.999E+00
DAV: 5 -0.739601926343E+03 0.20738E+01 -0.22611E+00 6000 0.482E+00 0.537E+00
DAV: 6 -0.739152164093E+03 0.44976E+00 -0.30668E+00 5936 0.478E+00 0.156E+00
DAV: 7 -0.739180732558E+03 -0.28568E-01 -0.65875E-01 5936 0.193E+00 0.129E+00
DAV: 8 -0.739178731126E+03 0.20014E-02 -0.63738E-02 5968 0.531E-01 0.666E-01
DAV: 9 -0.739176594235E+03 0.21369E-02 -0.11161E-02 6032 0.276E-01 0.347E-01
DAV: 10 -0.739175602368E+03 0.99187E-03 -0.30541E-03 6256 0.210E-01 0.105E-01
DAV: 11 -0.739175586323E+03 0.16045E-04 -0.24741E-03 6032 0.135E-01 0.490E-02
DAV: 12 -0.739175592481E+03 -0.61588E-05 -0.37415E-04 6016 0.423E-02 0.347E-02
DAV: 13 -0.739175580143E+03 0.12339E-04 -0.61651E-05 5760 0.194E-02 0.176E-02
DAV: 14 -0.739175575600E+03 0.45420E-05 -0.19504E-05 3984 0.190E-02
78 T= 431. E= -.73321244E+03 F= -.73917558E+03 E0= -.73917947E+03 EK= 0.59631E+01 SP= 0.00E+00 SK= 0.00E+00
79 T= 425. E= -.72883221E+03 F= -.73470976E+03 E0= -.73470976E+03 EK= 0.58775E+01 SP= 0.00E+00 SK= 0.00E+00
80 T= 391. E= -.72910958E+03 F= -.73451603E+03 E0= -.73451603E+03 EK= 0.54064E+01 SP= 0.00E+00 SK= 0.00E+00
81 T= 392. E= -.72913607E+03 F= -.73456176E+03 E0= -.73456176E+03 EK= 0.54257E+01 SP= 0.00E+00 SK= 0.00E+00
82 T= 417. E= -.72859030E+03 F= -.73436294E+03 E0= -.73436294E+03 EK= 0.57726E+01 SP= 0.00E+00 SK= 0.00E+00
83 T= 427. E= -.72866883E+03 F= -.73457751E+03 E0= -.73457751E+03 EK= 0.59087E+01 SP= 0.00E+00 SK= 0.00E+00
84 T= 415. E= -.72867984E+03 F= -.73442605E+03 E0= -.73442605E+03 EK= 0.57462E+01 SP= 0.00E+00 SK= 0.00E+00
85 T= 414. E= -.72869813E+03 F= -.73442073E+03 E0= -.73442073E+03 EK= 0.57226E+01 SP= 0.00E+00 SK= 0.00E+00
86 T= 403. E= -.72885731E+03 F= -.73443613E+03 E0= -.73443613E+03 EK= 0.55788E+01 SP= 0.00E+00 SK= 0.00E+00
87 T= 411. E= -.72879452E+03 F= -.73448292E+03 E0= -.73448292E+03 EK= 0.56884E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727580715748E+03 0.11595E+02 -0.41791E+03 5120 0.136E+02
DAV: 2 -0.742408627535E+03 -0.14828E+02 -0.14822E+02 6016 0.226E+01
DAV: 3 -0.742544791207E+03 -0.13616E+00 -0.13614E+00 6016 0.228E+00
DAV: 4 -0.742548206938E+03 -0.34157E-02 -0.34153E-02 6016 0.310E-01 0.111E+01
DAV: 5 -0.740029927869E+03 0.25183E+01 -0.27005E+00 6160 0.535E+00 0.603E+00
DAV: 6 -0.739441278027E+03 0.58865E+00 -0.39333E+00 6016 0.548E+00 0.183E+00
DAV: 7 -0.739474014567E+03 -0.32737E-01 -0.93586E-01 5952 0.206E+00 0.175E+00
DAV: 8 -0.739461242253E+03 0.12772E-01 -0.86444E-02 6000 0.640E-01 0.109E+00
DAV: 9 -0.739457392444E+03 0.38498E-02 -0.29641E-02 6064 0.460E-01 0.553E-01
DAV: 10 -0.739452047577E+03 0.53449E-02 -0.16487E-02 5984 0.426E-01 0.181E-01
DAV: 11 -0.739452159095E+03 -0.11152E-03 -0.93202E-03 6016 0.248E-01 0.161E-01
DAV: 12 -0.739452041671E+03 0.11742E-03 -0.33736E-03 5808 0.113E-01 0.958E-02
DAV: 13 -0.739451934633E+03 0.10704E-03 -0.34433E-04 6032 0.462E-02 0.545E-02
DAV: 14 -0.739451916970E+03 0.17663E-04 -0.27201E-04 6016 0.429E-02 0.279E-02
DAV: 15 -0.739451897579E+03 0.19391E-04 -0.44880E-05 5216 0.368E-02 0.144E-02
DAV: 16 -0.739451899674E+03 -0.20949E-05 -0.60452E-05 5344 0.185E-02
88 T= 435. E= -.73343669E+03 F= -.73945190E+03 E0= -.73946038E+03 EK= 0.60152E+01 SP= 0.00E+00 SK= 0.00E+00
89 T= 432. E= -.72857292E+03 F= -.73454959E+03 E0= -.73454959E+03 EK= 0.59767E+01 SP= 0.00E+00 SK= 0.00E+00
90 T= 436. E= -.72866851E+03 F= -.73469994E+03 E0= -.73469994E+03 EK= 0.60314E+01 SP= 0.00E+00 SK= 0.00E+00
91 T= 423. E= -.72856438E+03 F= -.73441863E+03 E0= -.73441863E+03 EK= 0.58542E+01 SP= 0.00E+00 SK= 0.00E+00
92 T= 436. E= -.72867898E+03 F= -.73471176E+03 E0= -.73471176E+03 EK= 0.60328E+01 SP= 0.00E+00 SK= 0.00E+00
93 T= 434. E= -.72864338E+03 F= -.73463915E+03 E0= -.73463915E+03 EK= 0.59958E+01 SP= 0.00E+00 SK= 0.00E+00
94 T= 429. E= -.72859438E+03 F= -.73452141E+03 E0= -.73452141E+03 EK= 0.59270E+01 SP= 0.00E+00 SK= 0.00E+00
95 T= 426. E= -.72885990E+03 F= -.73474924E+03 E0= -.73474924E+03 EK= 0.58893E+01 SP= 0.00E+00 SK= 0.00E+00
96 T= 409. E= -.72885819E+03 F= -.73451028E+03 E0= -.73451028E+03 EK= 0.56521E+01 SP= 0.00E+00 SK= 0.00E+00
97 T= 424. E= -.72882197E+03 F= -.73468168E+03 E0= -.73468168E+03 EK= 0.58597E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724524077880E+03 0.14928E+02 -0.47189E+03 5120 0.145E+02
DAV: 2 -0.742242215844E+03 -0.17718E+02 -0.17710E+02 6032 0.246E+01
DAV: 3 -0.742405466517E+03 -0.16325E+00 -0.16322E+00 5984 0.252E+00
DAV: 4 -0.742409606786E+03 -0.41403E-02 -0.41398E-02 6032 0.341E-01 0.117E+01
DAV: 5 -0.739561159372E+03 0.28484E+01 -0.31978E+00 6048 0.564E+00 0.622E+00
DAV: 6 -0.738920570427E+03 0.64059E+00 -0.41242E+00 6000 0.573E+00 0.185E+00
DAV: 7 -0.738966516409E+03 -0.45946E-01 -0.96716E-01 5984 0.223E+00 0.167E+00
DAV: 8 -0.738960703828E+03 0.58126E-02 -0.77099E-02 5920 0.600E-01 0.916E-01
DAV: 9 -0.738955581647E+03 0.51222E-02 -0.22142E-02 6016 0.340E-01 0.409E-01
DAV: 10 -0.738954218467E+03 0.13632E-02 -0.42246E-03 6432 0.258E-01 0.135E-01
DAV: 11 -0.738954201529E+03 0.16938E-04 -0.49221E-03 6016 0.193E-01 0.804E-02
DAV: 12 -0.738954184695E+03 0.16833E-04 -0.85781E-04 5920 0.689E-02 0.482E-02
DAV: 13 -0.738954170505E+03 0.14190E-04 -0.11735E-04 6016 0.235E-02 0.270E-02
DAV: 14 -0.738954163540E+03 0.69652E-05 -0.49063E-05 5520 0.256E-02
98 T= 415. E= -.73322089E+03 F= -.73895416E+03 E0= -.73895826E+03 EK= 0.57333E+01 SP= 0.00E+00 SK= 0.00E+00
99 T= 403. E= -.72904610E+03 F= -.73461676E+03 E0= -.73461676E+03 EK= 0.55707E+01 SP= 0.00E+00 SK= 0.00E+00
100 T= 369. E= -.72913698E+03 F= -.73424585E+03 E0= -.73424585E+03 EK= 0.51089E+01 SP= 0.00E+00 SK= 0.00E+00
101 T= 386. E= -.72911046E+03 F= -.73445205E+03 E0= -.73445205E+03 EK= 0.53416E+01 SP= 0.00E+00 SK= 0.00E+00
102 T= 428. E= -.72889278E+03 F= -.73480903E+03 E0= -.73480903E+03 EK= 0.59163E+01 SP= 0.00E+00 SK= 0.00E+00
103 T= 467. E= -.72855437E+03 F= -.73501470E+03 E0= -.73501470E+03 EK= 0.64603E+01 SP= 0.00E+00 SK= 0.00E+00
104 T= 472. E= -.72853989E+03 F= -.73506543E+03 E0= -.73506543E+03 EK= 0.65255E+01 SP= 0.00E+00 SK= 0.00E+00
105 T= 482. E= -.72828110E+03 F= -.73494389E+03 E0= -.73494389E+03 EK= 0.66628E+01 SP= 0.00E+00 SK= 0.00E+00
106 T= 466. E= -.72846208E+03 F= -.73491137E+03 E0= -.73491137E+03 EK= 0.64493E+01 SP= 0.00E+00 SK= 0.00E+00
107 T= 432. E= -.72889098E+03 F= -.73487086E+03 E0= -.73487086E+03 EK= 0.59799E+01 SP= 0.00E+00 SK= 0.00E+00
108 T= 432. E= -.72902021E+03 F= -.73498978E+03 E0= -.73498978E+03 EK= 0.59696E+01 SP= 0.00E+00 SK= 0.00E+00
109 T= 418. E= -.72920399E+03 F= -.73498258E+03 E0= -.73498258E+03 EK= 0.57786E+01 SP= 0.00E+00 SK= 0.00E+00
110 T= 421. E= -.72919087E+03 F= -.73500777E+03 E0= -.73500777E+03 EK= 0.58169E+01 SP= 0.00E+00 SK= 0.00E+00
111 T= 428. E= -.72908504E+03 F= -.73500835E+03 E0= -.73500835E+03 EK= 0.59233E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714430622603E+03 0.24524E+02 -0.70073E+03 5120 0.176E+02
DAV: 2 -0.743391288144E+03 -0.28961E+02 -0.28946E+02 6016 0.313E+01
DAV: 3 -0.743670192235E+03 -0.27890E+00 -0.27885E+00 6016 0.326E+00
DAV: 4 -0.743676955460E+03 -0.67632E-02 -0.67624E-02 6016 0.441E-01 0.132E+01
DAV: 5 -0.739885831091E+03 0.37911E+01 -0.43395E+00 6208 0.664E+00 0.700E+00
DAV: 6 -0.739105932573E+03 0.77990E+00 -0.51693E+00 5952 0.593E+00 0.222E+00
DAV: 7 -0.739144542635E+03 -0.38610E-01 -0.99257E-01 5952 0.236E+00 0.159E+00
DAV: 8 -0.739141498842E+03 0.30438E-02 -0.99774E-02 5984 0.718E-01 0.757E-01
DAV: 9 -0.739139943061E+03 0.15558E-02 -0.19178E-02 6032 0.374E-01 0.407E-01
DAV: 10 -0.739138799800E+03 0.11433E-02 -0.56953E-03 6064 0.242E-01 0.104E-01
DAV: 11 -0.739138861991E+03 -0.62191E-04 -0.26403E-03 6064 0.123E-01 0.571E-02
DAV: 12 -0.739138871882E+03 -0.98909E-05 -0.23717E-04 6016 0.326E-02 0.376E-02
DAV: 13 -0.739138868802E+03 0.30801E-05 -0.75138E-05 5648 0.246E-02
112 T= 418. E= -.73335448E+03 F= -.73913887E+03 E0= -.73914291E+03 EK= 0.57844E+01 SP= 0.00E+00 SK= 0.00E+00
113 T= 370. E= -.72981059E+03 F= -.73492488E+03 E0= -.73492488E+03 EK= 0.51143E+01 SP= 0.00E+00 SK= 0.00E+00
114 T= 353. E= -.73027360E+03 F= -.73515543E+03 E0= -.73515543E+03 EK= 0.48818E+01 SP= 0.00E+00 SK= 0.00E+00
115 T= 352. E= -.73037914E+03 F= -.73524078E+03 E0= -.73524078E+03 EK= 0.48616E+01 SP= 0.00E+00 SK= 0.00E+00
116 T= 362. E= -.73043840E+03 F= -.73544977E+03 E0= -.73544977E+03 EK= 0.50114E+01 SP= 0.00E+00 SK= 0.00E+00
117 T= 373. E= -.73046774E+03 F= -.73562885E+03 E0= -.73562885E+03 EK= 0.51611E+01 SP= 0.00E+00 SK= 0.00E+00
118 T= 359. E= -.73059044E+03 F= -.73555412E+03 E0= -.73555412E+03 EK= 0.49637E+01 SP= 0.00E+00 SK= 0.00E+00
119 T= 375. E= -.73050829E+03 F= -.73569427E+03 E0= -.73569427E+03 EK= 0.51860E+01 SP= 0.00E+00 SK= 0.00E+00
120 T= 397. E= -.73023304E+03 F= -.73572207E+03 E0= -.73572207E+03 EK= 0.54890E+01 SP= 0.00E+00 SK= 0.00E+00
121 T= 397. E= -.73052822E+03 F= -.73601555E+03 E0= -.73601555E+03 EK= 0.54873E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727893862190E+03 0.11245E+02 -0.43493E+03 5120 0.139E+02
DAV: 2 -0.742977211412E+03 -0.15083E+02 -0.15078E+02 5936 0.227E+01
DAV: 3 -0.743124243148E+03 -0.14703E+00 -0.14701E+00 6096 0.234E+00
DAV: 4 -0.743127787947E+03 -0.35448E-02 -0.35445E-02 6064 0.313E-01 0.108E+01
DAV: 5 -0.740668324921E+03 0.24595E+01 -0.27608E+00 6176 0.506E+00 0.582E+00
DAV: 6 -0.740150651162E+03 0.51767E+00 -0.39215E+00 5968 0.506E+00 0.168E+00
DAV: 7 -0.740179411716E+03 -0.28761E-01 -0.79287E-01 5840 0.192E+00 0.155E+00
DAV: 8 -0.740175029420E+03 0.43823E-02 -0.66315E-02 6048 0.541E-01 0.943E-01
DAV: 9 -0.740173939303E+03 0.10901E-02 -0.20408E-02 6016 0.391E-01 0.435E-01
DAV: 10 -0.740172004047E+03 0.19353E-02 -0.94671E-03 5920 0.298E-01 0.151E-01
DAV: 11 -0.740172048344E+03 -0.44297E-04 -0.67261E-03 5872 0.171E-01 0.101E-01
DAV: 12 -0.740171915575E+03 0.13277E-03 -0.10965E-03 5952 0.729E-02 0.436E-02
DAV: 13 -0.740171918076E+03 -0.25008E-05 -0.16654E-04 6048 0.280E-02 0.268E-02
DAV: 14 -0.740171922990E+03 -0.49135E-05 -0.52699E-05 5776 0.186E-02
122 T= 408. E= -.73453023E+03 F= -.74017192E+03 E0= -.74018158E+03 EK= 0.56417E+01 SP= 0.00E+00 SK= 0.00E+00
123 T= 415. E= -.73000394E+03 F= -.73574937E+03 E0= -.73574937E+03 EK= 0.57454E+01 SP= 0.00E+00 SK= 0.00E+00
124 T= 391. E= -.73015296E+03 F= -.73555681E+03 E0= -.73555681E+03 EK= 0.54039E+01 SP= 0.00E+00 SK= 0.00E+00
125 T= 361. E= -.73013808E+03 F= -.73512905E+03 E0= -.73512905E+03 EK= 0.49910E+01 SP= 0.00E+00 SK= 0.00E+00
126 T= 366. E= -.73014516E+03 F= -.73520690E+03 E0= -.73520690E+03 EK= 0.50617E+01 SP= 0.00E+00 SK= 0.00E+00
127 T= 354. E= -.73038662E+03 F= -.73528715E+03 E0= -.73528715E+03 EK= 0.49005E+01 SP= 0.00E+00 SK= 0.00E+00
128 T= 354. E= -.73060303E+03 F= -.73549924E+03 E0= -.73549924E+03 EK= 0.48962E+01 SP= 0.00E+00 SK= 0.00E+00
129 T= 356. E= -.73087034E+03 F= -.73578897E+03 E0= -.73578897E+03 EK= 0.49186E+01 SP= 0.00E+00 SK= 0.00E+00
130 T= 353. E= -.73097751E+03 F= -.73585404E+03 E0= -.73585404E+03 EK= 0.48765E+01 SP= 0.00E+00 SK= 0.00E+00
131 T= 378. E= -.73085562E+03 F= -.73608528E+03 E0= -.73608528E+03 EK= 0.52297E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728403624672E+03 0.11768E+02 -0.39572E+03 5120 0.133E+02
DAV: 2 -0.742339912028E+03 -0.13936E+02 -0.13931E+02 6016 0.218E+01
DAV: 3 -0.742468927071E+03 -0.12902E+00 -0.12900E+00 6016 0.221E+00
DAV: 4 -0.742472079428E+03 -0.31524E-02 -0.31521E-02 6032 0.300E-01 0.109E+01
DAV: 5 -0.740013313564E+03 0.24588E+01 -0.29070E+00 6256 0.551E+00 0.585E+00
DAV: 6 -0.739516337844E+03 0.49698E+00 -0.36896E+00 5952 0.523E+00 0.180E+00
DAV: 7 -0.739544069590E+03 -0.27732E-01 -0.79124E-01 5984 0.219E+00 0.145E+00
DAV: 8 -0.739541559338E+03 0.25103E-02 -0.83652E-02 5952 0.659E-01 0.664E-01
DAV: 9 -0.739538466280E+03 0.30931E-02 -0.17615E-02 6016 0.324E-01 0.359E-01
DAV: 10 -0.739536857511E+03 0.16088E-02 -0.52038E-03 6336 0.281E-01 0.112E-01
DAV: 11 -0.739536868558E+03 -0.11047E-04 -0.41386E-03 6048 0.173E-01 0.754E-02
DAV: 12 -0.739536870858E+03 -0.23006E-05 -0.81172E-04 5920 0.604E-02 0.696E-02
DAV: 13 -0.739536833876E+03 0.36983E-04 -0.10077E-04 6096 0.223E-02 0.420E-02
DAV: 14 -0.739536817386E+03 0.16489E-04 -0.18428E-04 6016 0.341E-02 0.230E-02
DAV: 15 -0.739536809373E+03 0.80132E-05 -0.23343E-05 4208 0.217E-02
132 T= 386. E= -.73419640E+03 F= -.73953681E+03 E0= -.73954565E+03 EK= 0.53404E+01 SP= 0.00E+00 SK= 0.00E+00
133 T= 402. E= -.73021069E+03 F= -.73576643E+03 E0= -.73576643E+03 EK= 0.55557E+01 SP= 0.00E+00 SK= 0.00E+00
134 T= 396. E= -.72992484E+03 F= -.73540166E+03 E0= -.73540166E+03 EK= 0.54768E+01 SP= 0.00E+00 SK= 0.00E+00
135 T= 385. E= -.72990654E+03 F= -.73523071E+03 E0= -.73523071E+03 EK= 0.53242E+01 SP= 0.00E+00 SK= 0.00E+00
136 T= 396. E= -.72981251E+03 F= -.73528452E+03 E0= -.73528452E+03 EK= 0.54720E+01 SP= 0.00E+00 SK= 0.00E+00
137 T= 381. E= -.72980249E+03 F= -.73507124E+03 E0= -.73507124E+03 EK= 0.52687E+01 SP= 0.00E+00 SK= 0.00E+00
138 T= 358. E= -.72994406E+03 F= -.73490064E+03 E0= -.73490064E+03 EK= 0.49566E+01 SP= 0.00E+00 SK= 0.00E+00
139 T= 357. E= -.72987005E+03 F= -.73481454E+03 E0= -.73481454E+03 EK= 0.49445E+01 SP= 0.00E+00 SK= 0.00E+00
140 T= 361. E= -.72995627E+03 F= -.73494826E+03 E0= -.73494826E+03 EK= 0.49920E+01 SP= 0.00E+00 SK= 0.00E+00
141 T= 374. E= -.73032228E+03 F= -.73550161E+03 E0= -.73550161E+03 EK= 0.51793E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727900389079E+03 0.11636E+02 -0.41796E+03 5120 0.136E+02
DAV: 2 -0.742587898062E+03 -0.14688E+02 -0.14682E+02 6016 0.224E+01
DAV: 3 -0.742724847660E+03 -0.13695E+00 -0.13693E+00 6016 0.228E+00
DAV: 4 -0.742728306116E+03 -0.34585E-02 -0.34581E-02 6016 0.312E-01 0.112E+01
DAV: 5 -0.740194039134E+03 0.25343E+01 -0.28479E+00 6144 0.538E+00 0.601E+00
DAV: 6 -0.739630282486E+03 0.56376E+00 -0.35804E+00 6000 0.524E+00 0.177E+00
DAV: 7 -0.739673918700E+03 -0.43636E-01 -0.86044E-01 6016 0.214E+00 0.157E+00
DAV: 8 -0.739669747310E+03 0.41714E-02 -0.14403E-01 5856 0.628E-01 0.100E+00
DAV: 9 -0.739663445337E+03 0.63020E-02 -0.25373E-02 5824 0.348E-01 0.555E-01
DAV: 10 -0.739661703058E+03 0.17423E-02 -0.87096E-03 6064 0.270E-01 0.236E-01
DAV: 11 -0.739661327986E+03 0.37507E-03 -0.10550E-02 6320 0.223E-01 0.134E-01
DAV: 12 -0.739661076587E+03 0.25140E-03 -0.20414E-03 5776 0.106E-01 0.720E-02
DAV: 13 -0.739661073686E+03 0.29002E-05 -0.25949E-04 6112 0.358E-02 0.527E-02
DAV: 14 -0.739661078755E+03 -0.50684E-05 -0.39187E-04 5792 0.326E-02 0.447E-02
DAV: 15 -0.739661040713E+03 0.38042E-04 -0.13126E-04 4944 0.290E-02 0.104E-02
DAV: 16 -0.739661040425E+03 0.28821E-06 -0.18496E-05 3600 0.116E-02
142 T= 380. E= -.73440860E+03 F= -.73966104E+03 E0= -.73966947E+03 EK= 0.52524E+01 SP= 0.00E+00 SK= 0.00E+00
143 T= 398. E= -.72989543E+03 F= -.73539721E+03 E0= -.73539721E+03 EK= 0.55018E+01 SP= 0.00E+00 SK= 0.00E+00
144 T= 391. E= -.72980176E+03 F= -.73521066E+03 E0= -.73521066E+03 EK= 0.54089E+01 SP= 0.00E+00 SK= 0.00E+00
145 T= 359. E= -.72991185E+03 F= -.73487776E+03 E0= -.73487776E+03 EK= 0.49659E+01 SP= 0.00E+00 SK= 0.00E+00
146 T= 352. E= -.73017486E+03 F= -.73503653E+03 E0= -.73503653E+03 EK= 0.48617E+01 SP= 0.00E+00 SK= 0.00E+00
147 T= 356. E= -.73001508E+03 F= -.73493614E+03 E0= -.73493614E+03 EK= 0.49211E+01 SP= 0.00E+00 SK= 0.00E+00
148 T= 399. E= -.72979203E+03 F= -.73530471E+03 E0= -.73530471E+03 EK= 0.55127E+01 SP= 0.00E+00 SK= 0.00E+00
149 T= 426. E= -.72948601E+03 F= -.73537807E+03 E0= -.73537807E+03 EK= 0.58921E+01 SP= 0.00E+00 SK= 0.00E+00
150 T= 433. E= -.72934868E+03 F= -.73534121E+03 E0= -.73534121E+03 EK= 0.59925E+01 SP= 0.00E+00 SK= 0.00E+00
151 T= 442. E= -.72949996E+03 F= -.73561425E+03 E0= -.73561425E+03 EK= 0.61143E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726188260339E+03 0.13473E+02 -0.45123E+03 5120 0.142E+02
DAV: 2 -0.742056832123E+03 -0.15869E+02 -0.15862E+02 6016 0.234E+01
DAV: 3 -0.742205016285E+03 -0.14818E+00 -0.14816E+00 6016 0.236E+00
DAV: 4 -0.742208722264E+03 -0.37060E-02 -0.37055E-02 6016 0.323E-01 0.111E+01
DAV: 5 -0.739838536870E+03 0.23702E+01 -0.25567E+00 5984 0.498E+00 0.595E+00
DAV: 6 -0.739301753252E+03 0.53678E+00 -0.34240E+00 6000 0.507E+00 0.172E+00
DAV: 7 -0.739354713873E+03 -0.52961E-01 -0.10069E+00 6016 0.200E+00 0.159E+00
DAV: 8 -0.739344081904E+03 0.10632E-01 -0.64348E-02 5920 0.551E-01 0.108E+00
DAV: 9 -0.739345347853E+03 -0.12659E-02 -0.18157E-01 6032 0.591E-01 0.865E-01
DAV: 10 -0.739340489929E+03 0.48579E-02 -0.18173E-02 5920 0.305E-01 0.615E-01
DAV: 11 -0.739334460454E+03 0.60295E-02 -0.43424E-02 6320 0.406E-01 0.145E-01
DAV: 12 -0.739334995129E+03 -0.53468E-03 -0.12952E-02 5984 0.222E-01 0.176E-01
DAV: 13 -0.739334708476E+03 0.28665E-03 -0.10341E-02 5728 0.101E-01 0.108E-01
DAV: 14 -0.739334548318E+03 0.16016E-03 -0.15717E-03 5728 0.472E-02 0.354E-02
DAV: 15 -0.739334544730E+03 0.35888E-05 -0.15743E-04 6064 0.243E-02 0.230E-02
DAV: 16 -0.739334541299E+03 0.34305E-05 -0.93995E-05 4736 0.299E-02
152 T= 425. E= -.73345887E+03 F= -.73933454E+03 E0= -.73934256E+03 EK= 0.58757E+01 SP= 0.00E+00 SK= 0.00E+00
153 T= 414. E= -.73047194E+03 F= -.73620343E+03 E0= -.73620343E+03 EK= 0.57315E+01 SP= 0.00E+00 SK= 0.00E+00
154 T= 386. E= -.73065155E+03 F= -.73599181E+03 E0= -.73599181E+03 EK= 0.53403E+01 SP= 0.00E+00 SK= 0.00E+00
155 T= 362. E= -.73076495E+03 F= -.73577681E+03 E0= -.73577681E+03 EK= 0.50119E+01 SP= 0.00E+00 SK= 0.00E+00
156 T= 357. E= -.73076147E+03 F= -.73569666E+03 E0= -.73569666E+03 EK= 0.49352E+01 SP= 0.00E+00 SK= 0.00E+00
157 T= 345. E= -.73069341E+03 F= -.73546150E+03 E0= -.73546150E+03 EK= 0.47681E+01 SP= 0.00E+00 SK= 0.00E+00
158 T= 350. E= -.73079032E+03 F= -.73563582E+03 E0= -.73563582E+03 EK= 0.48455E+01 SP= 0.00E+00 SK= 0.00E+00
159 T= 342. E= -.73088127E+03 F= -.73560554E+03 E0= -.73560554E+03 EK= 0.47243E+01 SP= 0.00E+00 SK= 0.00E+00
160 T= 336. E= -.73083500E+03 F= -.73547866E+03 E0= -.73547866E+03 EK= 0.46437E+01 SP= 0.00E+00 SK= 0.00E+00
161 T= 343. E= -.73079793E+03 F= -.73554749E+03 E0= -.73554749E+03 EK= 0.47496E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728904843889E+03 0.10430E+02 -0.35863E+03 5120 0.126E+02
DAV: 2 -0.741546612163E+03 -0.12642E+02 -0.12637E+02 6016 0.208E+01
DAV: 3 -0.741666399592E+03 -0.11979E+00 -0.11977E+00 6016 0.214E+00
DAV: 4 -0.741669472924E+03 -0.30733E-02 -0.30730E-02 6032 0.291E-01 0.102E+01
DAV: 5 -0.739638105301E+03 0.20314E+01 -0.23276E+00 5888 0.433E+00 0.549E+00
DAV: 6 -0.739202312876E+03 0.43579E+00 -0.28448E+00 5936 0.425E+00 0.153E+00
DAV: 7 -0.739233274092E+03 -0.30961E-01 -0.57455E-01 5920 0.172E+00 0.128E+00
DAV: 8 -0.739232456751E+03 0.81734E-03 -0.44899E-02 5952 0.468E-01 0.647E-01
DAV: 9 -0.739230303402E+03 0.21533E-02 -0.11212E-02 5936 0.258E-01 0.298E-01
DAV: 10 -0.739230045570E+03 0.25783E-03 -0.26753E-03 6256 0.171E-01 0.893E-02
DAV: 11 -0.739230082363E+03 -0.36793E-04 -0.19909E-03 6000 0.109E-01 0.505E-02
DAV: 12 -0.739230077608E+03 0.47544E-05 -0.21252E-04 5936 0.331E-02 0.306E-02
DAV: 13 -0.739230074868E+03 0.27401E-05 -0.67177E-05 5520 0.197E-02
162 T= 353. E= -.73434363E+03 F= -.73923007E+03 E0= -.73923399E+03 EK= 0.48864E+01 SP= 0.00E+00 SK= 0.00E+00
163 T= 377. E= -.73091971E+03 F= -.73612810E+03 E0= -.73612810E+03 EK= 0.52084E+01 SP= 0.00E+00 SK= 0.00E+00
164 T= 421. E= -.73060561E+03 F= -.73642798E+03 E0= -.73642798E+03 EK= 0.58224E+01 SP= 0.00E+00 SK= 0.00E+00
165 T= 434. E= -.73040322E+03 F= -.73640244E+03 E0= -.73640244E+03 EK= 0.59992E+01 SP= 0.00E+00 SK= 0.00E+00
166 T= 421. E= -.73032823E+03 F= -.73614834E+03 E0= -.73614834E+03 EK= 0.58201E+01 SP= 0.00E+00 SK= 0.00E+00
167 T= 390. E= -.73084235E+03 F= -.73623269E+03 E0= -.73623269E+03 EK= 0.53903E+01 SP= 0.00E+00 SK= 0.00E+00
168 T= 349. E= -.73090607E+03 F= -.73573903E+03 E0= -.73573903E+03 EK= 0.48330E+01 SP= 0.00E+00 SK= 0.00E+00
169 T= 345. E= -.73107969E+03 F= -.73585557E+03 E0= -.73585557E+03 EK= 0.47759E+01 SP= 0.00E+00 SK= 0.00E+00
170 T= 328. E= -.73118247E+03 F= -.73571497E+03 E0= -.73571497E+03 EK= 0.45325E+01 SP= 0.00E+00 SK= 0.00E+00
171 T= 330. E= -.73109230E+03 F= -.73565293E+03 E0= -.73565293E+03 EK= 0.45606E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724139028654E+03 0.15091E+02 -0.50135E+03 5120 0.149E+02
DAV: 2 -0.742957112147E+03 -0.18818E+02 -0.18810E+02 6016 0.252E+01
DAV: 3 -0.743134482900E+03 -0.17737E+00 -0.17734E+00 6016 0.260E+00
DAV: 4 -0.743138949883E+03 -0.44670E-02 -0.44665E-02 6016 0.356E-01 0.115E+01
DAV: 5 -0.740514451377E+03 0.26245E+01 -0.34762E+00 5984 0.497E+00 0.591E+00
DAV: 6 -0.740019037529E+03 0.49541E+00 -0.31324E+00 5968 0.432E+00 0.186E+00
DAV: 7 -0.740052331852E+03 -0.33294E-01 -0.61781E-01 6016 0.178E+00 0.145E+00
DAV: 8 -0.740051979005E+03 0.35285E-03 -0.61568E-02 5888 0.557E-01 0.603E-01
DAV: 9 -0.740048892128E+03 0.30869E-02 -0.13957E-02 5904 0.281E-01 0.252E-01
DAV: 10 -0.740048840619E+03 0.51509E-04 -0.23616E-03 6144 0.150E-01 0.697E-02
DAV: 11 -0.740048887657E+03 -0.47037E-04 -0.12186E-03 6000 0.790E-02 0.520E-02
DAV: 12 -0.740048876954E+03 0.10703E-04 -0.94325E-05 5984 0.215E-02 0.343E-02
DAV: 13 -0.740048873894E+03 0.30592E-05 -0.61252E-05 5712 0.202E-02
172 T= 374. E= -.73487384E+03 F= -.74004887E+03 E0= -.74005402E+03 EK= 0.51750E+01 SP= 0.00E+00 SK= 0.00E+00
173 T= 380. E= -.73068610E+03 F= -.73594188E+03 E0= -.73594188E+03 EK= 0.52558E+01 SP= 0.00E+00 SK= 0.00E+00
174 T= 426. E= -.73058019E+03 F= -.73647727E+03 E0= -.73647727E+03 EK= 0.58971E+01 SP= 0.00E+00 SK= 0.00E+00
175 T= 432. E= -.73013820E+03 F= -.73610648E+03 E0= -.73610648E+03 EK= 0.59683E+01 SP= 0.00E+00 SK= 0.00E+00
176 T= 420. E= -.73007373E+03 F= -.73588862E+03 E0= -.73588862E+03 EK= 0.58149E+01 SP= 0.00E+00 SK= 0.00E+00
177 T= 413. E= -.73050500E+03 F= -.73621592E+03 E0= -.73621592E+03 EK= 0.57109E+01 SP= 0.00E+00 SK= 0.00E+00
178 T= 375. E= -.73056485E+03 F= -.73575363E+03 E0= -.73575363E+03 EK= 0.51888E+01 SP= 0.00E+00 SK= 0.00E+00
179 T= 377. E= -.73064408E+03 F= -.73585716E+03 E0= -.73585716E+03 EK= 0.52131E+01 SP= 0.00E+00 SK= 0.00E+00
180 T= 378. E= -.73055865E+03 F= -.73578082E+03 E0= -.73578082E+03 EK= 0.52222E+01 SP= 0.00E+00 SK= 0.00E+00
181 T= 373. E= -.73047387E+03 F= -.73562650E+03 E0= -.73562650E+03 EK= 0.51526E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723987630566E+03 0.16061E+02 -0.49291E+03 5120 0.148E+02
DAV: 2 -0.742876789411E+03 -0.18889E+02 -0.18882E+02 6016 0.253E+01
DAV: 3 -0.743053784406E+03 -0.17699E+00 -0.17697E+00 6016 0.262E+00
DAV: 4 -0.743058228773E+03 -0.44444E-02 -0.44439E-02 6032 0.355E-01 0.119E+01
DAV: 5 -0.740060463039E+03 0.29978E+01 -0.37618E+00 6048 0.552E+00 0.615E+00
DAV: 6 -0.739498226324E+03 0.56224E+00 -0.37618E+00 5936 0.470E+00 0.191E+00
DAV: 7 -0.739529195138E+03 -0.30969E-01 -0.71385E-01 5888 0.198E+00 0.155E+00
DAV: 8 -0.739530522565E+03 -0.13274E-02 -0.73279E-02 5936 0.634E-01 0.657E-01
DAV: 9 -0.739527215913E+03 0.33067E-02 -0.15334E-02 5888 0.295E-01 0.307E-01
DAV: 10 -0.739527029908E+03 0.18601E-03 -0.46940E-03 5984 0.166E-01 0.112E-01
DAV: 11 -0.739526942429E+03 0.87479E-04 -0.20187E-03 5824 0.962E-02 0.611E-02
DAV: 12 -0.739526943640E+03 -0.12109E-05 -0.35948E-04 5968 0.378E-02 0.389E-02
DAV: 13 -0.739526941669E+03 0.19702E-05 -0.49638E-05 5776 0.166E-02
182 T= 400. E= -.73399771E+03 F= -.73952694E+03 E0= -.73953817E+03 EK= 0.55292E+01 SP= 0.00E+00 SK= 0.00E+00
183 T= 398. E= -.73033065E+03 F= -.73583998E+03 E0= -.73583998E+03 EK= 0.55093E+01 SP= 0.00E+00 SK= 0.00E+00
184 T= 401. E= -.73022120E+03 F= -.73576557E+03 E0= -.73576557E+03 EK= 0.55444E+01 SP= 0.00E+00 SK= 0.00E+00
185 T= 399. E= -.73031000E+03 F= -.73583436E+03 E0= -.73583436E+03 EK= 0.55244E+01 SP= 0.00E+00 SK= 0.00E+00
186 T= 388. E= -.73022980E+03 F= -.73559260E+03 E0= -.73559260E+03 EK= 0.53628E+01 SP= 0.00E+00 SK= 0.00E+00
187 T= 376. E= -.73034965E+03 F= -.73554605E+03 E0= -.73554605E+03 EK= 0.51964E+01 SP= 0.00E+00 SK= 0.00E+00
188 T= 368. E= -.73056475E+03 F= -.73564798E+03 E0= -.73564798E+03 EK= 0.50832E+01 SP= 0.00E+00 SK= 0.00E+00
189 T= 386. E= -.73062599E+03 F= -.73596062E+03 E0= -.73596062E+03 EK= 0.53346E+01 SP= 0.00E+00 SK= 0.00E+00
190 T= 396. E= -.73053123E+03 F= -.73601402E+03 E0= -.73601402E+03 EK= 0.54828E+01 SP= 0.00E+00 SK= 0.00E+00
191 T= 403. E= -.73066588E+03 F= -.73623911E+03 E0= -.73623911E+03 EK= 0.55732E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726521264366E+03 0.13006E+02 -0.44631E+03 5120 0.140E+02
DAV: 2 -0.742950148765E+03 -0.16429E+02 -0.16421E+02 6016 0.236E+01
DAV: 3 -0.743106170270E+03 -0.15602E+00 -0.15599E+00 6016 0.245E+00
DAV: 4 -0.743110208353E+03 -0.40381E-02 -0.40376E-02 6032 0.334E-01 0.115E+01
DAV: 5 -0.740407877317E+03 0.27023E+01 -0.31343E+00 6208 0.532E+00 0.617E+00
DAV: 6 -0.739832819295E+03 0.57506E+00 -0.40300E+00 5968 0.548E+00 0.166E+00
DAV: 7 -0.739880752853E+03 -0.47934E-01 -0.90526E-01 5904 0.206E+00 0.173E+00
DAV: 8 -0.739877942755E+03 0.28101E-02 -0.56573E-02 5968 0.492E-01 0.112E+00
DAV: 9 -0.739876305347E+03 0.16374E-02 -0.78332E-02 5760 0.412E-01 0.728E-01
DAV: 10 -0.739872763064E+03 0.35423E-02 -0.72050E-02 6080 0.311E-01 0.301E-01
DAV: 11 -0.739871506312E+03 0.12568E-02 -0.56039E-03 6032 0.225E-01 0.138E-01
DAV: 12 -0.739871468480E+03 0.37832E-04 -0.39772E-03 6016 0.158E-01 0.595E-02
DAV: 13 -0.739871450945E+03 0.17535E-04 -0.52914E-04 6016 0.586E-02 0.305E-02
DAV: 14 -0.739871455789E+03 -0.48440E-05 -0.15672E-04 5952 0.272E-02 0.253E-02
DAV: 15 -0.739871449427E+03 0.63626E-05 -0.24238E-05 4336 0.203E-02
192 T= 414. E= -.73415075E+03 F= -.73987145E+03 E0= -.73987999E+03 EK= 0.57207E+01 SP= 0.00E+00 SK= 0.00E+00
193 T= 420. E= -.73041056E+03 F= -.73621613E+03 E0= -.73621613E+03 EK= 0.58056E+01 SP= 0.00E+00 SK= 0.00E+00
194 T= 403. E= -.73080023E+03 F= -.73637940E+03 E0= -.73637940E+03 EK= 0.55792E+01 SP= 0.00E+00 SK= 0.00E+00
195 T= 386. E= -.73114124E+03 F= -.73648122E+03 E0= -.73648122E+03 EK= 0.53400E+01 SP= 0.00E+00 SK= 0.00E+00
196 T= 393. E= -.73106773E+03 F= -.73650245E+03 E0= -.73650245E+03 EK= 0.54347E+01 SP= 0.00E+00 SK= 0.00E+00
197 T= 381. E= -.73109414E+03 F= -.73636173E+03 E0= -.73636173E+03 EK= 0.52676E+01 SP= 0.00E+00 SK= 0.00E+00
198 T= 338. E= -.73118489E+03 F= -.73586550E+03 E0= -.73586550E+03 EK= 0.46806E+01 SP= 0.00E+00 SK= 0.00E+00
199 T= 336. E= -.73119620E+03 F= -.73584033E+03 E0= -.73584033E+03 EK= 0.46441E+01 SP= 0.00E+00 SK= 0.00E+00
200 T= 357. E= -.73085518E+03 F= -.73579352E+03 E0= -.73579352E+03 EK= 0.49383E+01 SP= 0.00E+00 SK= 0.00E+00
201 T= 384. E= -.73078973E+03 F= -.73609592E+03 E0= -.73609592E+03 EK= 0.53062E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726479134018E+03 0.13392E+02 -0.43758E+03 5120 0.140E+02
DAV: 2 -0.742968574197E+03 -0.16489E+02 -0.16482E+02 6016 0.239E+01
DAV: 3 -0.743129063821E+03 -0.16049E+00 -0.16046E+00 6016 0.246E+00
DAV: 4 -0.743132972426E+03 -0.39086E-02 -0.39082E-02 6016 0.338E-01 0.107E+01
DAV: 5 -0.740612489416E+03 0.25205E+01 -0.26220E+00 6304 0.539E+00 0.576E+00
DAV: 6 -0.740005207689E+03 0.60728E+00 -0.38395E+00 5936 0.580E+00 0.169E+00
DAV: 7 -0.740054705872E+03 -0.49498E-01 -0.96341E-01 6000 0.220E+00 0.158E+00
DAV: 8 -0.740048572370E+03 0.61335E-02 -0.60094E-02 6000 0.520E-01 0.997E-01
DAV: 9 -0.740042728877E+03 0.58435E-02 -0.33190E-02 6016 0.433E-01 0.476E-01
DAV: 10 -0.740039979819E+03 0.27491E-02 -0.83995E-03 6464 0.332E-01 0.209E-01
DAV: 11 -0.740039612710E+03 0.36711E-03 -0.78755E-03 6000 0.265E-01 0.780E-02
DAV: 12 -0.740039638608E+03 -0.25899E-04 -0.15048E-03 6016 0.867E-02 0.439E-02
DAV: 13 -0.740039628465E+03 0.10144E-04 -0.14085E-04 6112 0.257E-02 0.278E-02
DAV: 14 -0.740039621503E+03 0.69619E-05 -0.21289E-05 4112 0.182E-02
202 T= 395. E= -.73457353E+03 F= -.74003962E+03 E0= -.74004354E+03 EK= 0.54661E+01 SP= 0.00E+00 SK= 0.00E+00
203 T= 374. E= -.73166381E+03 F= -.73683609E+03 E0= -.73683609E+03 EK= 0.51723E+01 SP= 0.00E+00 SK= 0.00E+00
204 T= 389. E= -.73181828E+03 F= -.73719598E+03 E0= -.73719598E+03 EK= 0.53777E+01 SP= 0.00E+00 SK= 0.00E+00
205 T= 391. E= -.73187775E+03 F= -.73727969E+03 E0= -.73727969E+03 EK= 0.54019E+01 SP= 0.00E+00 SK= 0.00E+00
206 T= 388. E= -.73197125E+03 F= -.73734392E+03 E0= -.73734392E+03 EK= 0.53727E+01 SP= 0.00E+00 SK= 0.00E+00
207 T= 396. E= -.73207428E+03 F= -.73755702E+03 E0= -.73755702E+03 EK= 0.54827E+01 SP= 0.00E+00 SK= 0.00E+00
208 T= 389. E= -.73200747E+03 F= -.73739145E+03 E0= -.73739145E+03 EK= 0.53840E+01 SP= 0.00E+00 SK= 0.00E+00
209 T= 384. E= -.73202394E+03 F= -.73733273E+03 E0= -.73733273E+03 EK= 0.53088E+01 SP= 0.00E+00 SK= 0.00E+00
210 T= 364. E= -.73208752E+03 F= -.73712555E+03 E0= -.73712555E+03 EK= 0.50380E+01 SP= 0.00E+00 SK= 0.00E+00
211 T= 344. E= -.73206074E+03 F= -.73681362E+03 E0= -.73681362E+03 EK= 0.47529E+01 SP= 0.00E+00 SK= 0.00E+00
212 T= 377. E= -.73191538E+03 F= -.73713015E+03 E0= -.73713015E+03 EK= 0.52148E+01 SP= 0.00E+00 SK= 0.00E+00
213 T= 381. E= -.73164941E+03 F= -.73691273E+03 E0= -.73691273E+03 EK= 0.52633E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722379496262E+03 0.17660E+02 -0.52362E+03 5120 0.152E+02
DAV: 2 -0.743369827018E+03 -0.20990E+02 -0.20982E+02 6016 0.265E+01
DAV: 3 -0.743569986880E+03 -0.20016E+00 -0.20013E+00 6016 0.275E+00
DAV: 4 -0.743574852956E+03 -0.48661E-02 -0.48655E-02 6048 0.371E-01 0.119E+01
DAV: 5 -0.740807139448E+03 0.27677E+01 -0.30787E+00 6016 0.545E+00 0.636E+00
DAV: 6 -0.740206555278E+03 0.60058E+00 -0.41475E+00 6000 0.537E+00 0.192E+00
DAV: 7 -0.740257846511E+03 -0.51291E-01 -0.10113E+00 5968 0.199E+00 0.185E+00
DAV: 8 -0.740241179280E+03 0.16667E-01 -0.81050E-02 5936 0.660E-01 0.120E+00
DAV: 9 -0.740239663818E+03 0.15155E-02 -0.34323E-02 6016 0.468E-01 0.624E-01
DAV: 10 -0.740236852815E+03 0.28110E-02 -0.28782E-02 6080 0.303E-01 0.303E-01
DAV: 11 -0.740235446315E+03 0.14065E-02 -0.15471E-02 5808 0.269E-01 0.147E-01
DAV: 12 -0.740235361773E+03 0.84542E-04 -0.45574E-03 5904 0.130E-01 0.840E-02
DAV: 13 -0.740235338409E+03 0.23364E-04 -0.49160E-04 5968 0.469E-02 0.523E-02
DAV: 14 -0.740235330787E+03 0.76214E-05 -0.30904E-04 6016 0.410E-02 0.357E-02
DAV: 15 -0.740235315191E+03 0.15596E-04 -0.58807E-05 5152 0.325E-02 0.115E-02
DAV: 16 -0.740235317209E+03 -0.20178E-05 -0.45669E-05 5104 0.152E-02
214 T= 387. E= -.73488604E+03 F= -.74023532E+03 E0= -.74024390E+03 EK= 0.53493E+01 SP= 0.00E+00 SK= 0.00E+00
215 T= 380. E= -.73192759E+03 F= -.73718355E+03 E0= -.73718355E+03 EK= 0.52560E+01 SP= 0.00E+00 SK= 0.00E+00
216 T= 383. E= -.73174770E+03 F= -.73704861E+03 E0= -.73704861E+03 EK= 0.53009E+01 SP= 0.00E+00 SK= 0.00E+00
217 T= 379. E= -.73176618E+03 F= -.73700534E+03 E0= -.73700534E+03 EK= 0.52392E+01 SP= 0.00E+00 SK= 0.00E+00
218 T= 365. E= -.73170784E+03 F= -.73675992E+03 E0= -.73675992E+03 EK= 0.50521E+01 SP= 0.00E+00 SK= 0.00E+00
219 T= 361. E= -.73175989E+03 F= -.73675868E+03 E0= -.73675868E+03 EK= 0.49988E+01 SP= 0.00E+00 SK= 0.00E+00
220 T= 347. E= -.73184947E+03 F= -.73664307E+03 E0= -.73664307E+03 EK= 0.47936E+01 SP= 0.00E+00 SK= 0.00E+00
221 T= 368. E= -.73179228E+03 F= -.73687561E+03 E0= -.73687561E+03 EK= 0.50833E+01 SP= 0.00E+00 SK= 0.00E+00
222 T= 372. E= -.73154947E+03 F= -.73669650E+03 E0= -.73669650E+03 EK= 0.51470E+01 SP= 0.00E+00 SK= 0.00E+00
223 T= 386. E= -.73157484E+03 F= -.73691287E+03 E0= -.73691287E+03 EK= 0.53380E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727301787508E+03 0.12934E+02 -0.42106E+03 5120 0.136E+02
DAV: 2 -0.742500608105E+03 -0.15199E+02 -0.15192E+02 6016 0.228E+01
DAV: 3 -0.742646611800E+03 -0.14600E+00 -0.14598E+00 6016 0.235E+00
DAV: 4 -0.742650358286E+03 -0.37465E-02 -0.37462E-02 6080 0.320E-01 0.107E+01
DAV: 5 -0.740267935962E+03 0.23824E+01 -0.26627E+00 6112 0.517E+00 0.574E+00
DAV: 6 -0.739755928578E+03 0.51201E+00 -0.33619E+00 5936 0.482E+00 0.168E+00
DAV: 7 -0.739787985553E+03 -0.32057E-01 -0.68061E-01 5904 0.194E+00 0.134E+00
DAV: 8 -0.739785591790E+03 0.23938E-02 -0.62063E-02 5920 0.560E-01 0.673E-01
DAV: 9 -0.739784602409E+03 0.98938E-03 -0.15980E-02 6000 0.331E-01 0.350E-01
DAV: 10 -0.739783547648E+03 0.10548E-02 -0.58043E-03 6272 0.250E-01 0.904E-02
DAV: 11 -0.739783585703E+03 -0.38055E-04 -0.22460E-03 5984 0.124E-01 0.445E-02
DAV: 12 -0.739783601050E+03 -0.15347E-04 -0.30357E-04 5904 0.378E-02 0.300E-02
DAV: 13 -0.739783600983E+03 0.67746E-07 -0.68757E-05 5824 0.221E-02
224 T= 400. E= -.73425000E+03 F= -.73978360E+03 E0= -.73979093E+03 EK= 0.55336E+01 SP= 0.00E+00 SK= 0.00E+00
225 T= 399. E= -.73153309E+03 F= -.73704690E+03 E0= -.73704690E+03 EK= 0.55138E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739018911483E+03 0.76469E+00 -0.40110E+02 5120 0.425E+01
DAV: 2 -0.740083042318E+03 -0.10641E+01 -0.10641E+01 6032 0.615E+00
DAV: 3 -0.740092664663E+03 -0.96223E-02 -0.96222E-02 5984 0.586E-01
DAV: 4 -0.740092930097E+03 -0.26543E-03 -0.26543E-03 6032 0.845E-02 0.391E+00
DAV: 5 -0.739795369018E+03 0.29756E+00 -0.38293E-01 6096 0.189E+00 0.206E+00
DAV: 6 -0.739733409693E+03 0.61959E-01 -0.42007E-01 5936 0.177E+00 0.637E-01
DAV: 7 -0.739738471697E+03 -0.50620E-02 -0.10371E-01 6016 0.773E-01 0.621E-01
DAV: 8 -0.739737012731E+03 0.14590E-02 -0.14352E-02 5792 0.246E-01 0.412E-01
DAV: 9 -0.739736377203E+03 0.63553E-03 -0.47271E-03 5936 0.155E-01 0.204E-01
DAV: 10 -0.739735867899E+03 0.50930E-03 -0.19052E-03 6016 0.143E-01 0.677E-02
DAV: 11 -0.739735804911E+03 0.62988E-04 -0.78267E-04 6192 0.803E-02 0.251E-02
DAV: 12 -0.739735810288E+03 -0.53770E-05 -0.18262E-04 5968 0.313E-02 0.222E-02
DAV: 13 -0.739735805602E+03 0.46866E-05 -0.15070E-05 3648 0.914E-03
226 T= 389. E= -.73435134E+03 F= -.73973581E+03 E0= -.73974822E+03 EK= 0.53845E+01 SP= 0.00E+00 SK= 0.00E+00
227 T= 394. E= -.73156592E+03 F= -.73701637E+03 E0= -.73701637E+03 EK= 0.54504E+01 SP= 0.00E+00 SK= 0.00E+00
228 T= 417. E= -.73160657E+03 F= -.73737708E+03 E0= -.73737708E+03 EK= 0.57705E+01 SP= 0.00E+00 SK= 0.00E+00
229 T= 413. E= -.73177007E+03 F= -.73747863E+03 E0= -.73747863E+03 EK= 0.57086E+01 SP= 0.00E+00 SK= 0.00E+00
230 T= 414. E= -.73198083E+03 F= -.73770811E+03 E0= -.73770811E+03 EK= 0.57273E+01 SP= 0.00E+00 SK= 0.00E+00
231 T= 393. E= -.73233294E+03 F= -.73776563E+03 E0= -.73776563E+03 EK= 0.54327E+01 SP= 0.00E+00 SK= 0.00E+00
232 T= 374. E= -.73251574E+03 F= -.73768969E+03 E0= -.73768969E+03 EK= 0.51739E+01 SP= 0.00E+00 SK= 0.00E+00
233 T= 359. E= -.73272506E+03 F= -.73768888E+03 E0= -.73768888E+03 EK= 0.49638E+01 SP= 0.00E+00 SK= 0.00E+00
234 T= 353. E= -.73278422E+03 F= -.73766664E+03 E0= -.73766664E+03 EK= 0.48824E+01 SP= 0.00E+00 SK= 0.00E+00
235 T= 377. E= -.73266124E+03 F= -.73787671E+03 E0= -.73787671E+03 EK= 0.52155E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726656934497E+03 0.13079E+02 -0.47389E+03 5120 0.145E+02
DAV: 2 -0.743914857469E+03 -0.17258E+02 -0.17251E+02 5968 0.242E+01
DAV: 3 -0.744078028641E+03 -0.16317E+00 -0.16314E+00 6064 0.250E+00
DAV: 4 -0.744081998312E+03 -0.39697E-02 -0.39693E-02 6032 0.332E-01 0.116E+01
DAV: 5 -0.741397286088E+03 0.26847E+01 -0.28778E+00 6016 0.498E+00 0.626E+00
DAV: 6 -0.740787337242E+03 0.60995E+00 -0.42258E+00 5856 0.507E+00 0.163E+00
DAV: 7 -0.740823052694E+03 -0.35715E-01 -0.80468E-01 5872 0.202E+00 0.159E+00
DAV: 8 -0.740818196990E+03 0.48557E-02 -0.58596E-02 6032 0.548E-01 0.101E+00
DAV: 9 -0.740816223651E+03 0.19733E-02 -0.19715E-02 5824 0.335E-01 0.588E-01
DAV: 10 -0.740815320340E+03 0.90331E-03 -0.46867E-02 5904 0.318E-01 0.335E-01
DAV: 11 -0.740813502889E+03 0.18175E-02 -0.85647E-03 5856 0.225E-01 0.147E-01
DAV: 12 -0.740813486484E+03 0.16405E-04 -0.33574E-03 5984 0.139E-01 0.722E-02
DAV: 13 -0.740813454853E+03 0.31631E-04 -0.48011E-04 6016 0.594E-02 0.365E-02
DAV: 14 -0.740813453207E+03 0.16463E-05 -0.12313E-04 6016 0.275E-02 0.210E-02
DAV: 15 -0.740813450175E+03 0.30314E-05 -0.11879E-05 3968 0.183E-02
236 T= 387. E= -.73545472E+03 F= -.74081345E+03 E0= -.74082530E+03 EK= 0.53587E+01 SP= 0.00E+00 SK= 0.00E+00
237 T= 386. E= -.73269342E+03 F= -.73803411E+03 E0= -.73803411E+03 EK= 0.53407E+01 SP= 0.00E+00 SK= 0.00E+00
238 T= 373. E= -.73281609E+03 F= -.73797737E+03 E0= -.73797737E+03 EK= 0.51613E+01 SP= 0.00E+00 SK= 0.00E+00
239 T= 349. E= -.73303159E+03 F= -.73785708E+03 E0= -.73785708E+03 EK= 0.48255E+01 SP= 0.00E+00 SK= 0.00E+00
240 T= 358. E= -.73283759E+03 F= -.73779280E+03 E0= -.73779280E+03 EK= 0.49552E+01 SP= 0.00E+00 SK= 0.00E+00
241 T= 351. E= -.73269821E+03 F= -.73754758E+03 E0= -.73754758E+03 EK= 0.48494E+01 SP= 0.00E+00 SK= 0.00E+00
242 T= 315. E= -.73293907E+03 F= -.73728945E+03 E0= -.73728945E+03 EK= 0.43504E+01 SP= 0.00E+00 SK= 0.00E+00
243 T= 304. E= -.73312061E+03 F= -.73732623E+03 E0= -.73732623E+03 EK= 0.42056E+01 SP= 0.00E+00 SK= 0.00E+00
244 T= 310. E= -.73305368E+03 F= -.73734397E+03 E0= -.73734397E+03 EK= 0.42903E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729112406826E+03 0.11701E+02 -0.39859E+03 5120 0.133E+02
DAV: 2 -0.743067918313E+03 -0.13956E+02 -0.13951E+02 6016 0.218E+01
DAV: 3 -0.743197182339E+03 -0.12926E+00 -0.12925E+00 6016 0.222E+00
DAV: 4 -0.743200488941E+03 -0.33066E-02 -0.33063E-02 6016 0.301E-01 0.103E+01
DAV: 5 -0.740953076493E+03 0.22474E+01 -0.26152E+00 6032 0.457E+00 0.548E+00
DAV: 6 -0.740470045430E+03 0.48303E+00 -0.32004E+00 5920 0.448E+00 0.152E+00
DAV: 7 -0.740502108855E+03 -0.32063E-01 -0.65620E-01 5920 0.188E+00 0.138E+00
DAV: 8 -0.740501335255E+03 0.77360E-03 -0.47850E-02 5920 0.492E-01 0.727E-01
DAV: 9 -0.740498019844E+03 0.33154E-02 -0.16182E-02 5984 0.300E-01 0.322E-01
DAV: 10 -0.740496895457E+03 0.11244E-02 -0.48826E-03 6624 0.262E-01 0.128E-01
DAV: 11 -0.740496920929E+03 -0.25472E-04 -0.46481E-03 6016 0.172E-01 0.776E-02
DAV: 12 -0.740496881125E+03 0.39804E-04 -0.55225E-04 5920 0.516E-02 0.472E-02
DAV: 13 -0.740496856354E+03 0.24771E-04 -0.15123E-04 6016 0.287E-02 0.212E-02
DAV: 14 -0.740496849117E+03 0.72365E-05 -0.19681E-05 4208 0.263E-02
245 T= 336. E= -.73585163E+03 F= -.74049685E+03 E0= -.74050074E+03 EK= 0.46452E+01 SP= 0.00E+00 SK= 0.00E+00
246 T= 369. E= -.73265112E+03 F= -.73774855E+03 E0= -.73774855E+03 EK= 0.50974E+01 SP= 0.00E+00 SK= 0.00E+00
247 T= 398. E= -.73231786E+03 F= -.73782327E+03 E0= -.73782327E+03 EK= 0.55054E+01 SP= 0.00E+00 SK= 0.00E+00
248 T= 392. E= -.73213413E+03 F= -.73755763E+03 E0= -.73755763E+03 EK= 0.54235E+01 SP= 0.00E+00 SK= 0.00E+00
249 T= 383. E= -.73215776E+03 F= -.73745815E+03 E0= -.73745815E+03 EK= 0.53004E+01 SP= 0.00E+00 SK= 0.00E+00
250 T= 390. E= -.73196727E+03 F= -.73736665E+03 E0= -.73736665E+03 EK= 0.53994E+01 SP= 0.00E+00 SK= 0.00E+00
251 T= 387. E= -.73191710E+03 F= -.73727500E+03 E0= -.73727500E+03 EK= 0.53579E+01 SP= 0.00E+00 SK= 0.00E+00
252 T= 396. E= -.73189098E+03 F= -.73736459E+03 E0= -.73736459E+03 EK= 0.54736E+01 SP= 0.00E+00 SK= 0.00E+00
253 T= 399. E= -.73173227E+03 F= -.73724768E+03 E0= -.73724768E+03 EK= 0.55154E+01 SP= 0.00E+00 SK= 0.00E+00
254 T= 402. E= -.73185619E+03 F= -.73742252E+03 E0= -.73742252E+03 EK= 0.55663E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727005814206E+03 0.13491E+02 -0.43750E+03 5120 0.139E+02
DAV: 2 -0.743209514583E+03 -0.16204E+02 -0.16198E+02 6016 0.235E+01
DAV: 3 -0.743360149477E+03 -0.15063E+00 -0.15061E+00 6016 0.240E+00
DAV: 4 -0.743363886705E+03 -0.37372E-02 -0.37368E-02 6016 0.324E-01 0.112E+01
DAV: 5 -0.740730104591E+03 0.26338E+01 -0.31669E+00 6192 0.537E+00 0.605E+00
DAV: 6 -0.740195072064E+03 0.53503E+00 -0.45214E+00 5904 0.533E+00 0.184E+00
DAV: 7 -0.740226985873E+03 -0.31914E-01 -0.86281E-01 5888 0.210E+00 0.167E+00
DAV: 8 -0.740223209721E+03 0.37762E-02 -0.74595E-02 6000 0.574E-01 0.917E-01
DAV: 9 -0.740219854104E+03 0.33556E-02 -0.18449E-02 5872 0.368E-01 0.462E-01
DAV: 10 -0.740215546220E+03 0.43079E-02 -0.92643E-03 5872 0.318E-01 0.236E-01
DAV: 11 -0.740213728305E+03 0.18179E-02 -0.12145E-02 5776 0.258E-01 0.149E-01
DAV: 12 -0.740213666716E+03 0.61589E-04 -0.26937E-03 5872 0.125E-01 0.111E-01
DAV: 13 -0.740213570944E+03 0.95772E-04 -0.50729E-04 5872 0.580E-02 0.791E-02
DAV: 14 -0.740213526836E+03 0.44108E-04 -0.25396E-04 6000 0.380E-02 0.394E-02
DAV: 15 -0.740213508536E+03 0.18300E-04 -0.54367E-05 5360 0.336E-02 0.103E-02
DAV: 16 -0.740213508959E+03 -0.42352E-06 -0.51417E-05 5616 0.202E-02
255 T= 401. E= -.73466886E+03 F= -.74021351E+03 E0= -.74022580E+03 EK= 0.55447E+01 SP= 0.00E+00 SK= 0.00E+00
256 T= 394. E= -.73172490E+03 F= -.73717677E+03 E0= -.73717677E+03 EK= 0.54519E+01 SP= 0.00E+00 SK= 0.00E+00
257 T= 397. E= -.73219218E+03 F= -.73768947E+03 E0= -.73768947E+03 EK= 0.54973E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739081843151E+03 0.11317E+01 -0.76464E+02 5120 0.587E+01
DAV: 2 -0.741175318662E+03 -0.20935E+01 -0.20932E+01 6032 0.861E+00
DAV: 3 -0.741194453023E+03 -0.19134E-01 -0.19134E-01 5984 0.833E-01
DAV: 4 -0.741194982238E+03 -0.52921E-03 -0.52920E-03 6112 0.118E-01 0.545E+00
DAV: 5 -0.740639751274E+03 0.55523E+00 -0.69180E-01 5968 0.243E+00 0.292E+00
DAV: 6 -0.740528974222E+03 0.11078E+00 -0.88962E-01 5920 0.234E+00 0.101E+00
DAV: 7 -0.740530106884E+03 -0.11327E-02 -0.21055E-01 5760 0.924E-01 0.898E-01
DAV: 8 -0.740527527668E+03 0.25792E-02 -0.24632E-02 5968 0.344E-01 0.527E-01
DAV: 9 -0.740527378967E+03 0.14870E-03 -0.50397E-03 6016 0.197E-01 0.249E-01
DAV: 10 -0.740526940238E+03 0.43873E-03 -0.34258E-03 5888 0.126E-01 0.952E-02
DAV: 11 -0.740526811513E+03 0.12873E-03 -0.15651E-03 5904 0.977E-02 0.375E-02
DAV: 12 -0.740526814655E+03 -0.31422E-05 -0.27114E-04 5984 0.406E-02 0.289E-02
DAV: 13 -0.740526812577E+03 0.20778E-05 -0.36895E-05 5296 0.147E-02
258 T= 376. E= -.73532942E+03 F= -.74052681E+03 E0= -.74053774E+03 EK= 0.51974E+01 SP= 0.00E+00 SK= 0.00E+00
259 T= 384. E= -.73262726E+03 F= -.73794179E+03 E0= -.73794179E+03 EK= 0.53145E+01 SP= 0.00E+00 SK= 0.00E+00
260 T= 380. E= -.73247236E+03 F= -.73772775E+03 E0= -.73772775E+03 EK= 0.52554E+01 SP= 0.00E+00 SK= 0.00E+00
261 T= 386. E= -.73232506E+03 F= -.73765843E+03 E0= -.73765843E+03 EK= 0.53334E+01 SP= 0.00E+00 SK= 0.00E+00
262 T= 391. E= -.73219608E+03 F= -.73760832E+03 E0= -.73760832E+03 EK= 0.54122E+01 SP= 0.00E+00 SK= 0.00E+00
263 T= 386. E= -.73221278E+03 F= -.73755541E+03 E0= -.73755541E+03 EK= 0.53426E+01 SP= 0.00E+00 SK= 0.00E+00
264 T= 385. E= -.73210982E+03 F= -.73743876E+03 E0= -.73743876E+03 EK= 0.53289E+01 SP= 0.00E+00 SK= 0.00E+00
265 T= 400. E= -.73196942E+03 F= -.73750472E+03 E0= -.73750472E+03 EK= 0.55353E+01 SP= 0.00E+00 SK= 0.00E+00
266 T= 409. E= -.73176800E+03 F= -.73742140E+03 E0= -.73742140E+03 EK= 0.56534E+01 SP= 0.00E+00 SK= 0.00E+00
267 T= 409. E= -.73155144E+03 F= -.73720788E+03 E0= -.73720788E+03 EK= 0.56564E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726641928512E+03 0.13885E+02 -0.44504E+03 5120 0.140E+02
DAV: 2 -0.742632010585E+03 -0.15990E+02 -0.15984E+02 6016 0.233E+01
DAV: 3 -0.742782708888E+03 -0.15070E+00 -0.15068E+00 6016 0.238E+00
DAV: 4 -0.742786598412E+03 -0.38895E-02 -0.38892E-02 6032 0.321E-01 0.106E+01
DAV: 5 -0.740474896043E+03 0.23117E+01 -0.25831E+00 6064 0.479E+00 0.573E+00
DAV: 6 -0.739960274828E+03 0.51462E+00 -0.33509E+00 5952 0.478E+00 0.157E+00
DAV: 7 -0.739999242366E+03 -0.38968E-01 -0.69910E-01 5936 0.183E+00 0.143E+00
DAV: 8 -0.739996251530E+03 0.29908E-02 -0.45131E-02 6016 0.451E-01 0.884E-01
DAV: 9 -0.739993963764E+03 0.22878E-02 -0.18486E-02 5824 0.347E-01 0.448E-01
DAV: 10 -0.739993309018E+03 0.65475E-03 -0.45901E-03 6048 0.176E-01 0.181E-01
DAV: 11 -0.739993008055E+03 0.30096E-03 -0.41866E-03 5888 0.181E-01 0.715E-02
DAV: 12 -0.739993019263E+03 -0.11208E-04 -0.12911E-03 5952 0.899E-02 0.415E-02
DAV: 13 -0.739993006786E+03 0.12477E-04 -0.29819E-04 5824 0.358E-02 0.189E-02
DAV: 14 -0.739993007552E+03 -0.76550E-06 -0.49048E-05 5392 0.179E-02
268 T= 438. E= -.73393013E+03 F= -.73999301E+03 E0= -.74000184E+03 EK= 0.60629E+01 SP= 0.00E+00 SK= 0.00E+00
269 T= 417. E= -.73153886E+03 F= -.73731193E+03 E0= -.73731193E+03 EK= 0.57731E+01 SP= 0.00E+00 SK= 0.00E+00
270 T= 390. E= -.73192194E+03 F= -.73732071E+03 E0= -.73732071E+03 EK= 0.53988E+01 SP= 0.00E+00 SK= 0.00E+00
271 T= 393. E= -.73231076E+03 F= -.73775229E+03 E0= -.73775229E+03 EK= 0.54415E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737823463400E+03 0.21695E+01 -0.12517E+03 5120 0.743E+01
DAV: 2 -0.741293268371E+03 -0.34698E+01 -0.34691E+01 6016 0.110E+01
DAV: 3 -0.741326170651E+03 -0.32902E-01 -0.32901E-01 6016 0.109E+00
DAV: 4 -0.741327104735E+03 -0.93408E-03 -0.93406E-03 6112 0.153E-01 0.686E+00
DAV: 5 -0.740409153855E+03 0.91795E+00 -0.14036E+00 6064 0.328E+00 0.365E+00
DAV: 6 -0.740192107308E+03 0.21705E+00 -0.13954E+00 6000 0.339E+00 0.990E-01
DAV: 7 -0.740211073002E+03 -0.18966E-01 -0.31706E-01 6016 0.122E+00 0.969E-01
DAV: 8 -0.740208198485E+03 0.28745E-02 -0.20376E-02 6016 0.301E-01 0.658E-01
DAV: 9 -0.740206236346E+03 0.19621E-02 -0.93357E-03 6016 0.245E-01 0.340E-01
DAV: 10 -0.740204973113E+03 0.12632E-02 -0.37572E-03 6016 0.199E-01 0.145E-01
DAV: 11 -0.740204819528E+03 0.15359E-03 -0.33853E-03 6016 0.165E-01 0.617E-02
DAV: 12 -0.740204806542E+03 0.12985E-04 -0.92464E-04 5904 0.861E-02 0.318E-02
DAV: 13 -0.740204797764E+03 0.87788E-05 -0.12616E-04 6016 0.283E-02 0.193E-02
DAV: 14 -0.740204793931E+03 0.38320E-05 -0.37223E-05 5552 0.173E-02
272 T= 396. E= -.73472994E+03 F= -.74020479E+03 E0= -.74020869E+03 EK= 0.54749E+01 SP= 0.00E+00 SK= 0.00E+00
273 T= 429. E= -.73225525E+03 F= -.73819525E+03 E0= -.73819525E+03 EK= 0.59400E+01 SP= 0.00E+00 SK= 0.00E+00
274 T= 419. E= -.73243561E+03 F= -.73822418E+03 E0= -.73822418E+03 EK= 0.57886E+01 SP= 0.00E+00 SK= 0.00E+00
275 T= 420. E= -.73246065E+03 F= -.73826516E+03 E0= -.73826516E+03 EK= 0.58045E+01 SP= 0.00E+00 SK= 0.00E+00
276 T= 421. E= -.73237719E+03 F= -.73819684E+03 E0= -.73819684E+03 EK= 0.58196E+01 SP= 0.00E+00 SK= 0.00E+00
277 T= 405. E= -.73251204E+03 F= -.73810767E+03 E0= -.73810767E+03 EK= 0.55956E+01 SP= 0.00E+00 SK= 0.00E+00
278 T= 379. E= -.73272368E+03 F= -.73796157E+03 E0= -.73796157E+03 EK= 0.52379E+01 SP= 0.00E+00 SK= 0.00E+00
279 T= 345. E= -.73288658E+03 F= -.73766181E+03 E0= -.73766181E+03 EK= 0.47752E+01 SP= 0.00E+00 SK= 0.00E+00
280 T= 363. E= -.73292195E+03 F= -.73793715E+03 E0= -.73793715E+03 EK= 0.50152E+01 SP= 0.00E+00 SK= 0.00E+00
281 T= 388. E= -.73290812E+03 F= -.73827320E+03 E0= -.73827320E+03 EK= 0.53651E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725404349445E+03 0.14800E+02 -0.48635E+03 5120 0.147E+02
DAV: 2 -0.743641641761E+03 -0.18237E+02 -0.18230E+02 5984 0.248E+01
DAV: 3 -0.743808255916E+03 -0.16661E+00 -0.16658E+00 6016 0.254E+00
DAV: 4 -0.743812218554E+03 -0.39626E-02 -0.39622E-02 6032 0.338E-01 0.113E+01
DAV: 5 -0.741102000439E+03 0.27102E+01 -0.31510E+00 5968 0.542E+00 0.599E+00
DAV: 6 -0.740587574998E+03 0.51443E+00 -0.38940E+00 5968 0.494E+00 0.184E+00
DAV: 7 -0.740616401472E+03 -0.28826E-01 -0.74514E-01 5872 0.213E+00 0.140E+00
DAV: 8 -0.740618592399E+03 -0.21909E-02 -0.80832E-02 5920 0.715E-01 0.583E-01
DAV: 9 -0.740616056170E+03 0.25362E-02 -0.14106E-02 5952 0.277E-01 0.286E-01
DAV: 10 -0.740615449625E+03 0.60654E-03 -0.50365E-03 6000 0.225E-01 0.931E-02
DAV: 11 -0.740615493138E+03 -0.43512E-04 -0.26855E-03 5952 0.126E-01 0.579E-02
DAV: 12 -0.740615481304E+03 0.11834E-04 -0.31183E-04 5904 0.395E-02 0.355E-02
DAV: 13 -0.740615478303E+03 0.30007E-05 -0.11727E-04 5840 0.285E-02 0.214E-02
DAV: 14 -0.740615478209E+03 0.94646E-07 -0.16775E-05 3920 0.147E-02
282 T= 394. E= -.73516718E+03 F= -.74061548E+03 E0= -.74061937E+03 EK= 0.54483E+01 SP= 0.00E+00 SK= 0.00E+00
283 T= 387. E= -.73313645E+03 F= -.73849321E+03 E0= -.73849321E+03 EK= 0.53568E+01 SP= 0.00E+00 SK= 0.00E+00
284 T= 377. E= -.73331699E+03 F= -.73853061E+03 E0= -.73853061E+03 EK= 0.52136E+01 SP= 0.00E+00 SK= 0.00E+00
285 T= 368. E= -.73316912E+03 F= -.73825550E+03 E0= -.73825550E+03 EK= 0.50864E+01 SP= 0.00E+00 SK= 0.00E+00
286 T= 374. E= -.73290367E+03 F= -.73807803E+03 E0= -.73807803E+03 EK= 0.51744E+01 SP= 0.00E+00 SK= 0.00E+00
287 T= 355. E= -.73283506E+03 F= -.73774274E+03 E0= -.73774274E+03 EK= 0.49077E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733971328706E+03 0.66441E+01 -0.24484E+03 5120 0.105E+02
DAV: 2 -0.741653417065E+03 -0.76821E+01 -0.76797E+01 6016 0.163E+01
DAV: 3 -0.741724535284E+03 -0.71118E-01 -0.71110E-01 6016 0.165E+00
DAV: 4 -0.741726360380E+03 -0.18251E-02 -0.18249E-02 6016 0.225E-01 0.889E+00
DAV: 5 -0.740143224418E+03 0.15831E+01 -0.19713E+00 6080 0.411E+00 0.472E+00
DAV: 6 -0.739867561825E+03 0.27566E+00 -0.21909E+00 6016 0.358E+00 0.141E+00
DAV: 7 -0.739884044359E+03 -0.16483E-01 -0.39025E-01 5872 0.150E+00 0.107E+00
DAV: 8 -0.739885411461E+03 -0.13671E-02 -0.39322E-02 5760 0.467E-01 0.450E-01
DAV: 9 -0.739884154344E+03 0.12571E-02 -0.68787E-03 6000 0.209E-01 0.227E-01
DAV: 10 -0.739883494826E+03 0.65952E-03 -0.25730E-03 5888 0.160E-01 0.966E-02
DAV: 11 -0.739882926696E+03 0.56813E-03 -0.13358E-03 5856 0.956E-02 0.112E-01
DAV: 12 -0.739883938885E+03 -0.10122E-02 -0.19379E-03 5952 0.129E-01 0.780E-02
DAV: 13 -0.739884153050E+03 -0.21417E-03 -0.10376E-03 6096 0.892E-02 0.550E-02
DAV: 14 -0.739884304305E+03 -0.15126E-03 -0.44244E-04 5840 0.688E-02 0.423E-02
DAV: 15 -0.739884556446E+03 -0.25214E-03 -0.50889E-04 5440 0.915E-02 0.432E-02
DAV: 16 -0.739885184548E+03 -0.62810E-03 -0.12197E-03 6128 0.130E-01 0.819E-02
DAV: 17 -0.739884452314E+03 0.73223E-03 -0.17425E-03 6048 0.152E-01 0.581E-02
DAV: 18 -0.739884464877E+03 -0.12563E-04 -0.25410E-04 5888 0.257E-02 0.488E-02
DAV: 19 -0.739884456335E+03 0.85418E-05 -0.39528E-06 3952 0.415E-03
288 T= 353. E= -.73500271E+03 F= -.73988446E+03 E0= -.73988923E+03 EK= 0.48817E+01 SP= 0.00E+00 SK= 0.00E+00
289 T= 377. E= -.73248704E+03 F= -.73769686E+03 E0= -.73769686E+03 EK= 0.52098E+01 SP= 0.00E+00 SK= 0.00E+00
290 T= 400. E= -.73226219E+03 F= -.73779272E+03 E0= -.73779272E+03 EK= 0.55305E+01 SP= 0.00E+00 SK= 0.00E+00
291 T= 426. E= -.73209193E+03 F= -.73799054E+03 E0= -.73799054E+03 EK= 0.58986E+01 SP= 0.00E+00 SK= 0.00E+00
292 T= 432. E= -.73196504E+03 F= -.73793808E+03 E0= -.73793808E+03 EK= 0.59730E+01 SP= 0.00E+00 SK= 0.00E+00
293 T= 435. E= -.73203171E+03 F= -.73805349E+03 E0= -.73805349E+03 EK= 0.60218E+01 SP= 0.00E+00 SK= 0.00E+00
294 T= 423. E= -.73189068E+03 F= -.73774085E+03 E0= -.73774085E+03 EK= 0.58502E+01 SP= 0.00E+00 SK= 0.00E+00
295 T= 400. E= -.73193360E+03 F= -.73746000E+03 E0= -.73746000E+03 EK= 0.55264E+01 SP= 0.00E+00 SK= 0.00E+00
296 T= 396. E= -.73204789E+03 F= -.73751981E+03 E0= -.73751981E+03 EK= 0.54719E+01 SP= 0.00E+00 SK= 0.00E+00
297 T= 381. E= -.73204022E+03 F= -.73730310E+03 E0= -.73730310E+03 EK= 0.52629E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723187838407E+03 0.16697E+02 -0.51094E+03 5120 0.151E+02
DAV: 2 -0.743041369517E+03 -0.19854E+02 -0.19844E+02 6016 0.260E+01
DAV: 3 -0.743225616491E+03 -0.18425E+00 -0.18421E+00 6016 0.266E+00
DAV: 4 -0.743230079672E+03 -0.44632E-02 -0.44626E-02 6016 0.359E-01 0.122E+01
DAV: 5 -0.740195624291E+03 0.30345E+01 -0.37400E+00 6048 0.573E+00 0.639E+00
DAV: 6 -0.739618894310E+03 0.57673E+00 -0.41098E+00 5920 0.507E+00 0.197E+00
DAV: 7 -0.739653643582E+03 -0.34749E-01 -0.78626E-01 5888 0.207E+00 0.152E+00
DAV: 8 -0.739654421211E+03 -0.77763E-03 -0.83580E-02 5920 0.673E-01 0.644E-01
DAV: 9 -0.739651604152E+03 0.28171E-02 -0.12700E-02 5984 0.271E-01 0.289E-01
DAV: 10 -0.739651399216E+03 0.20494E-03 -0.36588E-03 6032 0.180E-01 0.771E-02
DAV: 11 -0.739651455391E+03 -0.56176E-04 -0.17011E-03 5952 0.929E-02 0.525E-02
DAV: 12 -0.739651447369E+03 0.80221E-05 -0.13477E-04 5952 0.270E-02 0.326E-02
DAV: 13 -0.739651451485E+03 -0.41160E-05 -0.86434E-05 5712 0.233E-02
298 T= 389. E= -.73427089E+03 F= -.73965145E+03 E0= -.73965545E+03 EK= 0.53806E+01 SP= 0.00E+00 SK= 0.00E+00
299 T= 414. E= -.73195526E+03 F= -.73768141E+03 E0= -.73768141E+03 EK= 0.57261E+01 SP= 0.00E+00 SK= 0.00E+00
300 T= 416. E= -.73202347E+03 F= -.73778120E+03 E0= -.73778120E+03 EK= 0.57577E+01 SP= 0.00E+00 SK= 0.00E+00
301 T= 394. E= -.73220201E+03 F= -.73765678E+03 E0= -.73765678E+03 EK= 0.54548E+01 SP= 0.00E+00 SK= 0.00E+00
302 T= 412. E= -.73200388E+03 F= -.73770733E+03 E0= -.73770733E+03 EK= 0.57034E+01 SP= 0.00E+00 SK= 0.00E+00
303 T= 422. E= -.73173312E+03 F= -.73757429E+03 E0= -.73757429E+03 EK= 0.58412E+01 SP= 0.00E+00 SK= 0.00E+00
304 T= 411. E= -.73193436E+03 F= -.73761627E+03 E0= -.73761627E+03 EK= 0.56819E+01 SP= 0.00E+00 SK= 0.00E+00
305 T= 409. E= -.73219315E+03 F= -.73784593E+03 E0= -.73784593E+03 EK= 0.56528E+01 SP= 0.00E+00 SK= 0.00E+00
306 T= 400. E= -.73238608E+03 F= -.73792262E+03 E0= -.73792262E+03 EK= 0.55365E+01 SP= 0.00E+00 SK= 0.00E+00
307 T= 420. E= -.73241944E+03 F= -.73823058E+03 E0= -.73823058E+03 EK= 0.58111E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721690171408E+03 0.17961E+02 -0.53367E+03 5120 0.154E+02
DAV: 2 -0.743275097833E+03 -0.21585E+02 -0.21573E+02 6048 0.270E+01
DAV: 3 -0.743474781136E+03 -0.19968E+00 -0.19965E+00 5984 0.278E+00
DAV: 4 -0.743479497648E+03 -0.47165E-02 -0.47160E-02 6064 0.366E-01 0.120E+01
DAV: 5 -0.740528898823E+03 0.29506E+01 -0.35260E+00 6032 0.538E+00 0.639E+00
DAV: 6 -0.739942263988E+03 0.58663E+00 -0.43727E+00 5920 0.507E+00 0.191E+00
DAV: 7 -0.739985695788E+03 -0.43432E-01 -0.79875E-01 5888 0.191E+00 0.182E+00
DAV: 8 -0.739975163881E+03 0.10532E-01 -0.72922E-02 5920 0.616E-01 0.108E+00
DAV: 9 -0.739973247394E+03 0.19165E-02 -0.41831E-02 5824 0.358E-01 0.533E-01
DAV: 10 -0.739973565458E+03 -0.31806E-03 -0.60366E-02 6368 0.379E-01 0.363E-01
DAV: 11 -0.739972052797E+03 0.15127E-02 -0.37593E-02 6368 0.262E-01 0.208E-01
DAV: 12 -0.739971454609E+03 0.59819E-03 -0.42413E-03 5760 0.871E-02 0.757E-02
DAV: 13 -0.739971460690E+03 -0.60805E-05 -0.22870E-04 5952 0.319E-02 0.527E-02
DAV: 14 -0.739971444365E+03 0.16324E-04 -0.21439E-04 5296 0.274E-02 0.179E-02
DAV: 15 -0.739971444472E+03 -0.10669E-06 -0.53199E-05 4288 0.160E-02
308 T= 449. E= -.73376246E+03 F= -.73997144E+03 E0= -.73997981E+03 EK= 0.62090E+01 SP= 0.00E+00 SK= 0.00E+00
309 T= 468. E= -.73176435E+03 F= -.73823595E+03 E0= -.73823595E+03 EK= 0.64716E+01 SP= 0.00E+00 SK= 0.00E+00
310 T= 455. E= -.73184102E+03 F= -.73813760E+03 E0= -.73813760E+03 EK= 0.62966E+01 SP= 0.00E+00 SK= 0.00E+00
311 T= 406. E= -.73219624E+03 F= -.73780635E+03 E0= -.73780635E+03 EK= 0.56101E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735879399716E+03 0.40920E+01 -0.16132E+03 5120 0.852E+01
DAV: 2 -0.740695565405E+03 -0.48162E+01 -0.48153E+01 6016 0.130E+01
DAV: 3 -0.740738475130E+03 -0.42910E-01 -0.42907E-01 6016 0.127E+00
DAV: 4 -0.740739580219E+03 -0.11051E-02 -0.11050E-02 6016 0.175E-01 0.745E+00
DAV: 5 -0.739651004163E+03 0.10886E+01 -0.12851E+00 6224 0.356E+00 0.396E+00
DAV: 6 -0.739449119406E+03 0.20188E+00 -0.16472E+00 5952 0.333E+00 0.112E+00
DAV: 7 -0.739464828591E+03 -0.15709E-01 -0.32958E-01 5904 0.133E+00 0.987E-01
DAV: 8 -0.739464844707E+03 -0.16117E-04 -0.27907E-02 5936 0.365E-01 0.509E-01
DAV: 9 -0.739464210596E+03 0.63411E-03 -0.54812E-03 6000 0.191E-01 0.250E-01
DAV: 10 -0.739463840211E+03 0.37038E-03 -0.21257E-03 6080 0.153E-01 0.617E-02
DAV: 11 -0.739463861558E+03 -0.21346E-04 -0.10323E-03 6000 0.794E-02 0.303E-02
DAV: 12 -0.739463863708E+03 -0.21508E-05 -0.10964E-04 5936 0.223E-02 0.202E-02
DAV: 13 -0.739463862482E+03 0.12265E-05 -0.28268E-05 4592 0.143E-02
312 T= 370. E= -.73434916E+03 F= -.73946386E+03 E0= -.73946990E+03 EK= 0.51147E+01 SP= 0.00E+00 SK= 0.00E+00
313 T= 366. E= -.73212284E+03 F= -.73719133E+03 E0= -.73719133E+03 EK= 0.50685E+01 SP= 0.00E+00 SK= 0.00E+00
314 T= 373. E= -.73222614E+03 F= -.73739134E+03 E0= -.73739134E+03 EK= 0.51652E+01 SP= 0.00E+00 SK= 0.00E+00
315 T= 369. E= -.73253715E+03 F= -.73763811E+03 E0= -.73763811E+03 EK= 0.51010E+01 SP= 0.00E+00 SK= 0.00E+00
316 T= 397. E= -.73264173E+03 F= -.73813029E+03 E0= -.73813029E+03 EK= 0.54886E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.735832625967E+03 0.36312E+01 -0.18720E+03 5120 0.917E+01
DAV: 2 -0.741441872266E+03 -0.56092E+01 -0.56081E+01 6016 0.140E+01
DAV: 3 -0.741492281503E+03 -0.50409E-01 -0.50405E-01 6016 0.138E+00
DAV: 4 -0.741493609944E+03 -0.13284E-02 -0.13284E-02 6016 0.190E-01 0.814E+00
DAV: 5 -0.740177538636E+03 0.13161E+01 -0.15493E+00 6160 0.380E+00 0.433E+00
DAV: 6 -0.739920150635E+03 0.25739E+00 -0.19249E+00 5984 0.355E+00 0.122E+00
DAV: 7 -0.739937991628E+03 -0.17841E-01 -0.36393E-01 5904 0.139E+00 0.111E+00
DAV: 8 -0.739937925228E+03 0.66400E-04 -0.30161E-02 6000 0.363E-01 0.640E-01
DAV: 9 -0.739937591686E+03 0.33354E-03 -0.76927E-03 5984 0.261E-01 0.323E-01
DAV: 10 -0.739936699941E+03 0.89174E-03 -0.30099E-03 6080 0.181E-01 0.992E-02
DAV: 11 -0.739936700779E+03 -0.83759E-06 -0.20550E-03 6016 0.109E-01 0.421E-02
DAV: 12 -0.739936701064E+03 -0.28500E-06 -0.20354E-04 6016 0.357E-02 0.234E-02
DAV: 13 -0.739936701287E+03 -0.22360E-06 -0.41405E-05 5248 0.152E-02
317 T= 401. E= -.73438688E+03 F= -.73993670E+03 E0= -.73994473E+03 EK= 0.55498E+01 SP= 0.00E+00 SK= 0.00E+00
318 T= 407. E= -.73249509E+03 F= -.73812078E+03 E0= -.73812078E+03 EK= 0.56257E+01 SP= 0.00E+00 SK= 0.00E+00
319 T= 403. E= -.73257603E+03 F= -.73814472E+03 E0= -.73814472E+03 EK= 0.55687E+01 SP= 0.00E+00 SK= 0.00E+00
320 T= 402. E= -.73257778E+03 F= -.73813411E+03 E0= -.73813411E+03 EK= 0.55563E+01 SP= 0.00E+00 SK= 0.00E+00
321 T= 392. E= -.73258140E+03 F= -.73799848E+03 E0= -.73799848E+03 EK= 0.54171E+01 SP= 0.00E+00 SK= 0.00E+00
322 T= 387. E= -.73232761E+03 F= -.73767801E+03 E0= -.73767801E+03 EK= 0.53504E+01 SP= 0.00E+00 SK= 0.00E+00
323 T= 398. E= -.73240989E+03 F= -.73792104E+03 E0= -.73792104E+03 EK= 0.55111E+01 SP= 0.00E+00 SK= 0.00E+00
324 T= 378. E= -.73282246E+03 F= -.73804434E+03 E0= -.73804434E+03 EK= 0.52219E+01 SP= 0.00E+00 SK= 0.00E+00
325 T= 383. E= -.73304877E+03 F= -.73834403E+03 E0= -.73834403E+03 EK= 0.52953E+01 SP= 0.00E+00 SK= 0.00E+00
326 T= 395. E= -.73275446E+03 F= -.73821956E+03 E0= -.73821956E+03 EK= 0.54651E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725007465788E+03 0.14929E+02 -0.48396E+03 5120 0.147E+02
DAV: 2 -0.743188618273E+03 -0.18181E+02 -0.18173E+02 6096 0.249E+01
DAV: 3 -0.743351094805E+03 -0.16248E+00 -0.16245E+00 6016 0.251E+00
DAV: 4 -0.743355034961E+03 -0.39402E-02 -0.39396E-02 6032 0.337E-01 0.115E+01
DAV: 5 -0.740752881367E+03 0.26022E+01 -0.26762E+00 6112 0.508E+00 0.617E+00
DAV: 6 -0.740162233101E+03 0.59065E+00 -0.37997E+00 6000 0.523E+00 0.164E+00
DAV: 7 -0.740207757804E+03 -0.45525E-01 -0.86084E-01 5936 0.209E+00 0.150E+00
DAV: 8 -0.740205526862E+03 0.22309E-02 -0.66252E-02 5984 0.519E-01 0.982E-01
DAV: 9 -0.740203781251E+03 0.17456E-02 -0.45364E-02 5776 0.410E-01 0.545E-01
DAV: 10 -0.740200089208E+03 0.36920E-02 -0.20935E-02 5968 0.285E-01 0.218E-01
DAV: 11 -0.740199857257E+03 0.23195E-03 -0.68275E-03 6016 0.229E-01 0.141E-01
DAV: 12 -0.740199749314E+03 0.10794E-03 -0.35602E-03 5904 0.140E-01 0.645E-02
DAV: 13 -0.740199721072E+03 0.28242E-04 -0.45981E-04 5984 0.467E-02 0.342E-02
DAV: 14 -0.740199710533E+03 0.10538E-04 -0.12059E-04 6016 0.272E-02 0.232E-02
DAV: 15 -0.740199700292E+03 0.10242E-04 -0.25935E-05 4640 0.278E-02 0.874E-03
DAV: 16 -0.740199702438E+03 -0.21467E-05 -0.46191E-05 4912 0.166E-02
327 T= 395. E= -.73473223E+03 F= -.74019970E+03 E0= -.74020849E+03 EK= 0.54675E+01 SP= 0.00E+00 SK= 0.00E+00
328 T= 365. E= -.73291253E+03 F= -.73796093E+03 E0= -.73796093E+03 EK= 0.50484E+01 SP= 0.00E+00 SK= 0.00E+00
329 T= 407. E= -.73281198E+03 F= -.73844413E+03 E0= -.73844413E+03 EK= 0.56321E+01 SP= 0.00E+00 SK= 0.00E+00
330 T= 411. E= -.73227464E+03 F= -.73795883E+03 E0= -.73795883E+03 EK= 0.56842E+01 SP= 0.00E+00 SK= 0.00E+00
331 T= 409. E= -.73273760E+03 F= -.73839118E+03 E0= -.73839118E+03 EK= 0.56536E+01 SP= 0.00E+00 SK= 0.00E+00
332 T= 383. E= -.73278570E+03 F= -.73808251E+03 E0= -.73808251E+03 EK= 0.52968E+01 SP= 0.00E+00 SK= 0.00E+00
333 T= 396. E= -.73290671E+03 F= -.73838304E+03 E0= -.73838304E+03 EK= 0.54763E+01 SP= 0.00E+00 SK= 0.00E+00
334 T= 401. E= -.73305468E+03 F= -.73860208E+03 E0= -.73860208E+03 EK= 0.55474E+01 SP= 0.00E+00 SK= 0.00E+00
335 T= 413. E= -.73267812E+03 F= -.73839690E+03 E0= -.73839690E+03 EK= 0.57188E+01 SP= 0.00E+00 SK= 0.00E+00
336 T= 405. E= -.73300551E+03 F= -.73860451E+03 E0= -.73860451E+03 EK= 0.55990E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726206799620E+03 0.13993E+02 -0.46191E+03 5120 0.143E+02
DAV: 2 -0.743440068584E+03 -0.17233E+02 -0.17226E+02 6000 0.243E+01
DAV: 3 -0.743595291885E+03 -0.15522E+00 -0.15520E+00 6000 0.244E+00
DAV: 4 -0.743598967346E+03 -0.36755E-02 -0.36751E-02 6016 0.328E-01 0.117E+01
DAV: 5 -0.740919079516E+03 0.26799E+01 -0.30636E+00 5936 0.535E+00 0.621E+00
DAV: 6 -0.740351022836E+03 0.56806E+00 -0.36125E+00 5968 0.508E+00 0.183E+00
DAV: 7 -0.740392133866E+03 -0.41111E-01 -0.79544E-01 5936 0.206E+00 0.154E+00
DAV: 8 -0.740388732592E+03 0.34013E-02 -0.64369E-02 5968 0.559E-01 0.816E-01
DAV: 9 -0.740385558075E+03 0.31745E-02 -0.18165E-02 6000 0.331E-01 0.393E-01
DAV: 10 -0.740384433367E+03 0.11247E-02 -0.41256E-03 6464 0.245E-01 0.121E-01
DAV: 11 -0.740384428343E+03 0.50241E-05 -0.36722E-03 6016 0.161E-01 0.614E-02
DAV: 12 -0.740384425170E+03 0.31733E-05 -0.48405E-04 6000 0.479E-02 0.420E-02
DAV: 13 -0.740384406043E+03 0.19127E-04 -0.91139E-05 6016 0.232E-02 0.192E-02
DAV: 14 -0.740384400443E+03 0.55997E-05 -0.22161E-05 4224 0.223E-02
337 T= 385. E= -.73506485E+03 F= -.74038440E+03 E0= -.74038838E+03 EK= 0.53196E+01 SP= 0.00E+00 SK= 0.00E+00
338 T= 397. E= -.73301838E+03 F= -.73850391E+03 E0= -.73850391E+03 EK= 0.54855E+01 SP= 0.00E+00 SK= 0.00E+00
339 T= 398. E= -.73312045E+03 F= -.73863168E+03 E0= -.73863168E+03 EK= 0.55112E+01 SP= 0.00E+00 SK= 0.00E+00
340 T= 421. E= -.73313482E+03 F= -.73895193E+03 E0= -.73895193E+03 EK= 0.58171E+01 SP= 0.00E+00 SK= 0.00E+00
341 T= 417. E= -.73311042E+03 F= -.73887186E+03 E0= -.73887186E+03 EK= 0.57614E+01 SP= 0.00E+00 SK= 0.00E+00
342 T= 399. E= -.73346239E+03 F= -.73898022E+03 E0= -.73898022E+03 EK= 0.55178E+01 SP= 0.00E+00 SK= 0.00E+00
343 T= 363. E= -.73401322E+03 F= -.73903524E+03 E0= -.73903524E+03 EK= 0.50220E+01 SP= 0.00E+00 SK= 0.00E+00
344 T= 321. E= -.73434535E+03 F= -.73878258E+03 E0= -.73878258E+03 EK= 0.44372E+01 SP= 0.00E+00 SK= 0.00E+00
345 T= 301. E= -.73456995E+03 F= -.73873884E+03 E0= -.73873884E+03 EK= 0.41689E+01 SP= 0.00E+00 SK= 0.00E+00
346 T= 306. E= -.73418920E+03 F= -.73841749E+03 E0= -.73841749E+03 EK= 0.42283E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725154527449E+03 0.15230E+02 -0.48612E+03 5120 0.147E+02
DAV: 2 -0.743737811618E+03 -0.18583E+02 -0.18575E+02 5952 0.250E+01
DAV: 3 -0.743913709323E+03 -0.17590E+00 -0.17586E+00 5968 0.260E+00
DAV: 4 -0.743917958379E+03 -0.42491E-02 -0.42485E-02 6016 0.347E-01 0.120E+01
DAV: 5 -0.740954233954E+03 0.29637E+01 -0.34134E+00 6112 0.590E+00 0.641E+00
DAV: 6 -0.740358074143E+03 0.59616E+00 -0.42830E+00 6016 0.556E+00 0.195E+00
DAV: 7 -0.740405593712E+03 -0.47520E-01 -0.91716E-01 5968 0.217E+00 0.161E+00
DAV: 8 -0.740402340782E+03 0.32529E-02 -0.81742E-02 5984 0.597E-01 0.901E-01
DAV: 9 -0.740400676019E+03 0.16648E-02 -0.20879E-02 6016 0.416E-01 0.428E-01
DAV: 10 -0.740398848145E+03 0.18279E-02 -0.83410E-03 6064 0.297E-01 0.133E-01
DAV: 11 -0.740398839338E+03 0.88071E-05 -0.47997E-03 6032 0.173E-01 0.664E-02
DAV: 12 -0.740398838126E+03 0.12123E-05 -0.53563E-04 6016 0.581E-02 0.400E-02
DAV: 13 -0.740398834113E+03 0.40135E-05 -0.12346E-04 6032 0.258E-02 0.213E-02
DAV: 14 -0.740398830047E+03 0.40657E-05 -0.24013E-05 4032 0.201E-02
347 T= 349. E= -.73556585E+03 F= -.74039883E+03 E0= -.74040687E+03 EK= 0.48330E+01 SP= 0.00E+00 SK= 0.00E+00
348 T= 364. E= -.73385942E+03 F= -.73889079E+03 E0= -.73889079E+03 EK= 0.50314E+01 SP= 0.00E+00 SK= 0.00E+00
349 T= 363. E= -.73398169E+03 F= -.73900240E+03 E0= -.73900240E+03 EK= 0.50207E+01 SP= 0.00E+00 SK= 0.00E+00
350 T= 373. E= -.73393989E+03 F= -.73909238E+03 E0= -.73909238E+03 EK= 0.51525E+01 SP= 0.00E+00 SK= 0.00E+00
351 T= 387. E= -.73377599E+03 F= -.73912486E+03 E0= -.73912486E+03 EK= 0.53489E+01 SP= 0.00E+00 SK= 0.00E+00
352 T= 380. E= -.73385928E+03 F= -.73910868E+03 E0= -.73910868E+03 EK= 0.52494E+01 SP= 0.00E+00 SK= 0.00E+00
353 T= 393. E= -.73396396E+03 F= -.73940083E+03 E0= -.73940083E+03 EK= 0.54369E+01 SP= 0.00E+00 SK= 0.00E+00
354 T= 411. E= -.73374898E+03 F= -.73942737E+03 E0= -.73942737E+03 EK= 0.56784E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730232419179E+03 0.10166E+02 -0.37256E+03 5120 0.128E+02
DAV: 2 -0.743213055726E+03 -0.12981E+02 -0.12975E+02 6016 0.211E+01
DAV: 3 -0.743333193931E+03 -0.12014E+00 -0.12012E+00 5936 0.213E+00
DAV: 4 -0.743336126561E+03 -0.29326E-02 -0.29324E-02 6016 0.289E-01 0.105E+01
DAV: 5 -0.741157407196E+03 0.21787E+01 -0.25388E+00 6112 0.498E+00 0.564E+00
DAV: 6 -0.740697998806E+03 0.45941E+00 -0.31602E+00 5984 0.490E+00 0.160E+00
DAV: 7 -0.740732549988E+03 -0.34551E-01 -0.73700E-01 6000 0.207E+00 0.136E+00
DAV: 8 -0.740729443235E+03 0.31068E-02 -0.67593E-02 5936 0.567E-01 0.767E-01
DAV: 9 -0.740723281059E+03 0.61622E-02 -0.25220E-02 5856 0.380E-01 0.402E-01
DAV: 10 -0.740722647564E+03 0.63350E-03 -0.98422E-03 6160 0.281E-01 0.263E-01
DAV: 11 -0.740722079307E+03 0.56826E-03 -0.11570E-02 5808 0.161E-01 0.134E-01
DAV: 12 -0.740721919030E+03 0.16028E-03 -0.15406E-03 6112 0.132E-01 0.966E-02
DAV: 13 -0.740721764741E+03 0.15429E-03 -0.99479E-04 6032 0.789E-02 0.467E-02
DAV: 14 -0.740721752132E+03 0.12609E-04 -0.33564E-04 5872 0.354E-02 0.397E-02
DAV: 15 -0.740721739047E+03 0.13085E-04 -0.20543E-05 4288 0.192E-02 0.263E-02
DAV: 16 -0.740721728079E+03 0.10968E-04 -0.62480E-05 4688 0.178E-02 0.604E-03
DAV: 17 -0.740721728709E+03 -0.62967E-06 -0.10978E-05 3296 0.710E-03
355 T= 411. E= -.73503185E+03 F= -.74072173E+03 E0= -.74073022E+03 EK= 0.56899E+01 SP= 0.00E+00 SK= 0.00E+00
356 T= 386. E= -.73369344E+03 F= -.73902649E+03 E0= -.73902649E+03 EK= 0.53331E+01 SP= 0.00E+00 SK= 0.00E+00
357 T= 368. E= -.73399663E+03 F= -.73909154E+03 E0= -.73909154E+03 EK= 0.50949E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739243754729E+03 0.14780E+01 -0.78471E+02 5120 0.592E+01
DAV: 2 -0.741364012169E+03 -0.21203E+01 -0.21200E+01 6016 0.860E+00
DAV: 3 -0.741382955584E+03 -0.18943E-01 -0.18943E-01 6016 0.826E-01
DAV: 4 -0.741383448775E+03 -0.49319E-03 -0.49317E-03 6016 0.117E-01 0.541E+00
DAV: 5 -0.740880182074E+03 0.50327E+00 -0.66730E-01 5936 0.222E+00 0.293E+00
DAV: 6 -0.740775386834E+03 0.10480E+00 -0.70926E-01 5936 0.206E+00 0.839E-01
DAV: 7 -0.740784013873E+03 -0.86270E-02 -0.15978E-01 6000 0.804E-01 0.760E-01
DAV: 8 -0.740782050200E+03 0.19637E-02 -0.16371E-02 5920 0.288E-01 0.470E-01
DAV: 9 -0.740781916854E+03 0.13335E-03 -0.49358E-03 6000 0.193E-01 0.234E-01
DAV: 10 -0.740781562157E+03 0.35470E-03 -0.18657E-03 6032 0.106E-01 0.965E-02
DAV: 11 -0.740781469489E+03 0.92668E-04 -0.14116E-03 5904 0.974E-02 0.433E-02
DAV: 12 -0.740781470897E+03 -0.14083E-05 -0.51720E-04 5888 0.426E-02 0.285E-02
DAV: 13 -0.740781468240E+03 0.26573E-05 -0.80975E-05 5264 0.151E-02
358 T= 341. E= -.73605989E+03 F= -.74078147E+03 E0= -.74079011E+03 EK= 0.47216E+01 SP= 0.00E+00 SK= 0.00E+00
359 T= 343. E= -.73426112E+03 F= -.73901057E+03 E0= -.73901057E+03 EK= 0.47495E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739963226205E+03 0.81824E+00 -0.34556E+02 5216 0.394E+01
DAV: 2 -0.740905004892E+03 -0.94178E+00 -0.94168E+00 6016 0.574E+00
DAV: 3 -0.740913471134E+03 -0.84662E-02 -0.84660E-02 6000 0.552E-01
DAV: 4 -0.740913699709E+03 -0.22857E-03 -0.22857E-03 6016 0.789E-02 0.394E+00
DAV: 5 -0.740626314595E+03 0.28739E+00 -0.36588E-01 6208 0.201E+00 0.209E+00
DAV: 6 -0.740566173416E+03 0.60141E-01 -0.40237E-01 6000 0.183E+00 0.669E-01
DAV: 7 -0.740569710492E+03 -0.35371E-02 -0.94323E-02 6016 0.745E-01 0.496E-01
DAV: 8 -0.740568694191E+03 0.10163E-02 -0.95403E-03 6000 0.220E-01 0.259E-01
DAV: 9 -0.740567986505E+03 0.70769E-03 -0.22876E-03 6000 0.136E-01 0.136E-01
DAV: 10 -0.740567272484E+03 0.71402E-03 -0.68692E-04 6400 0.127E-01 0.876E-02
DAV: 11 -0.740567126611E+03 0.14587E-03 -0.53720E-04 5888 0.520E-02 0.889E-02
DAV: 12 -0.740567135299E+03 -0.86877E-05 -0.25515E-05 4432 0.968E-03
360 T= 356. E= -.73563989E+03 F= -.74056714E+03 E0= -.74057891E+03 EK= 0.49272E+01 SP= 0.00E+00 SK= 0.00E+00
361 T= 353. E= -.73382101E+03 F= -.73870911E+03 E0= -.73870911E+03 EK= 0.48881E+01 SP= 0.00E+00 SK= 0.00E+00
362 T= 367. E= -.73372718E+03 F= -.73880469E+03 E0= -.73880469E+03 EK= 0.50775E+01 SP= 0.00E+00 SK= 0.00E+00
363 T= 352. E= -.73345410E+03 F= -.73831974E+03 E0= -.73831974E+03 EK= 0.48656E+01 SP= 0.00E+00 SK= 0.00E+00
364 T= 350. E= -.73376913E+03 F= -.73860340E+03 E0= -.73860340E+03 EK= 0.48343E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736239765157E+03 0.43274E+01 -0.17614E+03 5120 0.883E+01
DAV: 2 -0.741269237561E+03 -0.50295E+01 -0.50284E+01 6016 0.132E+01
DAV: 3 -0.741317413890E+03 -0.48176E-01 -0.48172E-01 6016 0.133E+00
DAV: 4 -0.741318733815E+03 -0.13199E-02 -0.13198E-02 6048 0.185E-01 0.764E+00
DAV: 5 -0.740156437300E+03 0.11623E+01 -0.13331E+00 6240 0.344E+00 0.408E+00
DAV: 6 -0.739901589948E+03 0.25485E+00 -0.17120E+00 6016 0.348E+00 0.111E+00
DAV: 7 -0.739918828029E+03 -0.17238E-01 -0.37138E-01 5936 0.140E+00 0.102E+00
DAV: 8 -0.739917209745E+03 0.16183E-02 -0.27411E-02 6016 0.350E-01 0.592E-01
DAV: 9 -0.739915185144E+03 0.20246E-02 -0.10658E-02 5968 0.250E-01 0.296E-01
DAV: 10 -0.739914120461E+03 0.10647E-02 -0.27971E-03 6464 0.204E-01 0.116E-01
DAV: 11 -0.739913948081E+03 0.17238E-03 -0.26169E-03 6016 0.150E-01 0.521E-02
DAV: 12 -0.739913848562E+03 0.99519E-04 -0.53997E-04 5872 0.652E-02 0.421E-02
DAV: 13 -0.739913790134E+03 0.58428E-04 -0.11073E-04 5888 0.271E-02 0.435E-02
DAV: 14 -0.739913851400E+03 -0.61266E-04 -0.39249E-05 4864 0.167E-02 0.474E-02
DAV: 15 -0.739914003390E+03 -0.15199E-03 -0.26281E-04 5632 0.576E-02 0.529E-02
DAV: 16 -0.739914092285E+03 -0.88895E-04 -0.24081E-04 5728 0.439E-02 0.493E-02
DAV: 17 -0.739914110455E+03 -0.18170E-04 -0.49302E-05 5120 0.140E-02 0.452E-02
DAV: 18 -0.739914120695E+03 -0.10241E-04 -0.23501E-06 3360 0.381E-03 0.462E-02
DAV: 19 -0.739913980990E+03 0.13971E-03 -0.24001E-04 5504 0.496E-02 0.485E-02
DAV: 20 -0.739915090882E+03 -0.11099E-02 -0.62483E-03 7200 0.308E-01 0.805E-02
DAV: 21 -0.739914104534E+03 0.98635E-03 -0.35060E-03 6992 0.229E-01 0.423E-02
DAV: 22 -0.739914468036E+03 -0.36350E-03 -0.10535E-03 5648 0.885E-02 0.827E-02
DAV: 23 -0.739913926383E+03 0.54165E-03 -0.22587E-03 6800 0.183E-01 0.600E-02
DAV: 24 -0.739913919705E+03 0.66778E-05 -0.64097E-04 5888 0.442E-02 0.695E-02
DAV: 25 -0.739913673383E+03 0.24632E-03 -0.31786E-04 5344 0.574E-02 0.620E-02
DAV: 26 -0.739913521025E+03 0.15236E-03 -0.23344E-04 5840 0.382E-02 0.685E-02
DAV: 27 -0.739913599948E+03 -0.78923E-04 -0.83409E-05 5728 0.181E-02 0.766E-02
DAV: 28 -0.739913600462E+03 -0.51322E-06 -0.24799E-06 3024 0.302E-03
365 T= 326. E= -.73540446E+03 F= -.73991360E+03 E0= -.73992383E+03 EK= 0.45091E+01 SP= 0.00E+00 SK= 0.00E+00
366 T= 330. E= -.73386697E+03 F= -.73843719E+03 E0= -.73843719E+03 EK= 0.45702E+01 SP= 0.00E+00 SK= 0.00E+00
367 T= 336. E= -.73389572E+03 F= -.73853945E+03 E0= -.73853945E+03 EK= 0.46437E+01 SP= 0.00E+00 SK= 0.00E+00
368 T= 372. E= -.73353029E+03 F= -.73867265E+03 E0= -.73867265E+03 EK= 0.51424E+01 SP= 0.00E+00 SK= 0.00E+00
369 T= 401. E= -.73321100E+03 F= -.73875641E+03 E0= -.73875641E+03 EK= 0.55454E+01 SP= 0.00E+00 SK= 0.00E+00
370 T= 409. E= -.73294349E+03 F= -.73859474E+03 E0= -.73859474E+03 EK= 0.56513E+01 SP= 0.00E+00 SK= 0.00E+00
371 T= 434. E= -.73277330E+03 F= -.73877578E+03 E0= -.73877578E+03 EK= 0.60025E+01 SP= 0.00E+00 SK= 0.00E+00
372 T= 412. E= -.73259065E+03 F= -.73828893E+03 E0= -.73828893E+03 EK= 0.56983E+01 SP= 0.00E+00 SK= 0.00E+00
373 T= 396. E= -.73283510E+03 F= -.73831088E+03 E0= -.73831088E+03 EK= 0.54758E+01 SP= 0.00E+00 SK= 0.00E+00
374 T= 368. E= -.73293951E+03 F= -.73803085E+03 E0= -.73803085E+03 EK= 0.50913E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723583531255E+03 0.16330E+02 -0.50743E+03 5120 0.150E+02
DAV: 2 -0.743073681203E+03 -0.19490E+02 -0.19481E+02 6016 0.258E+01
DAV: 3 -0.743254726267E+03 -0.18105E+00 -0.18101E+00 6016 0.263E+00
DAV: 4 -0.743259234059E+03 -0.45078E-02 -0.45072E-02 6048 0.355E-01 0.118E+01
DAV: 5 -0.740327751395E+03 0.29315E+01 -0.32778E+00 6016 0.532E+00 0.633E+00
DAV: 6 -0.739664768714E+03 0.66298E+00 -0.40696E+00 5968 0.528E+00 0.178E+00
DAV: 7 -0.739717361227E+03 -0.52593E-01 -0.88790E-01 5968 0.205E+00 0.167E+00
DAV: 8 -0.739712043222E+03 0.53180E-02 -0.53898E-02 6000 0.497E-01 0.103E+00
DAV: 9 -0.739707721651E+03 0.43216E-02 -0.24332E-02 5952 0.389E-01 0.481E-01
DAV: 10 -0.739706053193E+03 0.16685E-02 -0.59268E-03 6352 0.272E-01 0.186E-01
DAV: 11 -0.739705872452E+03 0.18074E-03 -0.64267E-03 6000 0.220E-01 0.856E-02
DAV: 12 -0.739705849143E+03 0.23309E-04 -0.12082E-03 5936 0.911E-02 0.414E-02
DAV: 13 -0.739705844490E+03 0.46531E-05 -0.12043E-04 6112 0.274E-02 0.268E-02
DAV: 14 -0.739705835593E+03 0.88974E-05 -0.48850E-05 5680 0.244E-02
375 T= 367. E= -.73463385E+03 F= -.73970584E+03 E0= -.73971445E+03 EK= 0.50720E+01 SP= 0.00E+00 SK= 0.00E+00
376 T= 350. E= -.73283202E+03 F= -.73766671E+03 E0= -.73766671E+03 EK= 0.48347E+01 SP= 0.00E+00 SK= 0.00E+00
377 T= 356. E= -.73306474E+03 F= -.73798204E+03 E0= -.73798204E+03 EK= 0.49173E+01 SP= 0.00E+00 SK= 0.00E+00
378 T= 330. E= -.73315840E+03 F= -.73772780E+03 E0= -.73772780E+03 EK= 0.45694E+01 SP= 0.00E+00 SK= 0.00E+00
379 T= 353. E= -.73300417E+03 F= -.73788651E+03 E0= -.73788651E+03 EK= 0.48823E+01 SP= 0.00E+00 SK= 0.00E+00
380 T= 381. E= -.73260820E+03 F= -.73787592E+03 E0= -.73787592E+03 EK= 0.52677E+01 SP= 0.00E+00 SK= 0.00E+00
381 T= 376. E= -.73256509E+03 F= -.73776154E+03 E0= -.73776154E+03 EK= 0.51965E+01 SP= 0.00E+00 SK= 0.00E+00
382 T= 381. E= -.73267116E+03 F= -.73794700E+03 E0= -.73794700E+03 EK= 0.52758E+01 SP= 0.00E+00 SK= 0.00E+00
383 T= 398. E= -.73230135E+03 F= -.73780348E+03 E0= -.73780348E+03 EK= 0.55021E+01 SP= 0.00E+00 SK= 0.00E+00
384 T= 417. E= -.73215060E+03 F= -.73792034E+03 E0= -.73792034E+03 EK= 0.57697E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727232052352E+03 0.12474E+02 -0.43114E+03 5120 0.138E+02
DAV: 2 -0.742663499189E+03 -0.15431E+02 -0.15426E+02 6016 0.230E+01
DAV: 3 -0.742807492174E+03 -0.14399E+00 -0.14397E+00 6016 0.234E+00
DAV: 4 -0.742811246546E+03 -0.37544E-02 -0.37541E-02 6112 0.319E-01 0.111E+01
DAV: 5 -0.740397190943E+03 0.24141E+01 -0.27749E+00 6016 0.481E+00 0.585E+00
DAV: 6 -0.739902531881E+03 0.49466E+00 -0.33387E+00 5920 0.455E+00 0.163E+00
DAV: 7 -0.739935022766E+03 -0.32491E-01 -0.63796E-01 5872 0.181E+00 0.141E+00
DAV: 8 -0.739935820648E+03 -0.79788E-03 -0.53656E-02 5968 0.528E-01 0.640E-01
DAV: 9 -0.739932779504E+03 0.30411E-02 -0.11931E-02 5904 0.265E-01 0.261E-01
DAV: 10 -0.739932442169E+03 0.33734E-03 -0.33275E-03 6128 0.176E-01 0.887E-02
DAV: 11 -0.739932328522E+03 0.11365E-03 -0.18750E-03 6016 0.113E-01 0.683E-02
DAV: 12 -0.739932223430E+03 0.10509E-03 -0.29587E-04 5888 0.411E-02 0.632E-02
DAV: 13 -0.739932402229E+03 -0.17880E-03 -0.12407E-04 5824 0.361E-02 0.677E-02
DAV: 14 -0.739932633748E+03 -0.23152E-03 -0.40051E-04 5808 0.763E-02 0.702E-02
DAV: 15 -0.739932928663E+03 -0.29492E-03 -0.84467E-04 6000 0.108E-01 0.677E-02
DAV: 16 -0.739932339964E+03 0.58870E-03 -0.19847E-03 6240 0.167E-01 0.644E-02
DAV: 17 -0.739932223342E+03 0.11662E-03 -0.57538E-04 5872 0.501E-02 0.655E-02
DAV: 18 -0.739933335532E+03 -0.11122E-02 -0.65831E-03 7136 0.321E-01 0.714E-02
DAV: 19 -0.739936064450E+03 -0.27289E-02 -0.75340E-03 6080 0.292E-01 0.166E-01
DAV: 20 -0.739932265828E+03 0.37986E-02 -0.15435E-02 6736 0.498E-01 0.881E-02
DAV: 21 -0.739931882640E+03 0.38319E-03 -0.55824E-03 6432 0.178E-01 0.806E-02
DAV: 22 -0.739929591531E+03 0.22911E-02 -0.52685E-03 6896 0.266E-01 0.109E-01
DAV: 23 -0.739929758899E+03 -0.16737E-03 -0.19171E-03 5920 0.809E-02 0.113E-01
DAV: 24 -0.739930343248E+03 -0.58435E-03 -0.11240E-03 5952 0.794E-02 0.124E-01
DAV: 25 -0.739930033853E+03 0.30940E-03 -0.22590E-04 5520 0.350E-02 0.119E-01
DAV: 26 -0.739930111746E+03 -0.77893E-04 -0.17019E-05 3616 0.986E-03 0.121E-01
DAV: 27 -0.739930327595E+03 -0.21585E-03 -0.94563E-05 4304 0.244E-02 0.124E-01
DAV: 28 -0.739930473459E+03 -0.14586E-03 -0.90427E-05 5648 0.228E-02 0.124E-01
DAV: 29 -0.739929949302E+03 0.52416E-03 -0.40620E-04 5840 0.501E-02 0.116E-01
DAV: 30 -0.739929452809E+03 0.49649E-03 -0.22658E-03 5808 0.101E-01 0.784E-02
DAV: 31 -0.739929549759E+03 -0.96950E-04 -0.71454E-04 5520 0.507E-02 0.872E-02
DAV: 32 -0.739929567977E+03 -0.18218E-04 -0.33871E-05 4560 0.111E-02 0.897E-02
DAV: 33 -0.739929523340E+03 0.44637E-04 -0.18868E-05 3504 0.927E-03 0.854E-02
DAV: 34 -0.739929712198E+03 -0.18886E-03 -0.30301E-04 4800 0.368E-02 0.105E-01
DAV: 35 -0.739929414688E+03 0.29751E-03 -0.61556E-04 5472 0.526E-02 0.848E-02
DAV: 36 -0.739929623669E+03 -0.20898E-03 -0.51516E-04 4864 0.487E-02 0.117E-01
DAV: 37 -0.739929712291E+03 -0.88621E-04 -0.11142E-04 5824 0.211E-02 0.134E-01
DAV: 38 -0.739929713098E+03 -0.80718E-06 -0.75150E-06 3152 0.535E-03
385 T= 424. E= -.73406256E+03 F= -.73992971E+03 E0= -.73994199E+03 EK= 0.58672E+01 SP= 0.00E+00 SK= 0.00E+00
386 T= 409. E= -.73242695E+03 F= -.73807750E+03 E0= -.73807750E+03 EK= 0.56505E+01 SP= 0.00E+00 SK= 0.00E+00
387 T= 394. E= -.73277909E+03 F= -.73822549E+03 E0= -.73822549E+03 EK= 0.54464E+01 SP= 0.00E+00 SK= 0.00E+00
388 T= 367. E= -.73330725E+03 F= -.73838593E+03 E0= -.73838593E+03 EK= 0.50787E+01 SP= 0.00E+00 SK= 0.00E+00
389 T= 370. E= -.73363415E+03 F= -.73874997E+03 E0= -.73874997E+03 EK= 0.51158E+01 SP= 0.00E+00 SK= 0.00E+00
390 T= 372. E= -.73375774E+03 F= -.73890490E+03 E0= -.73890490E+03 EK= 0.51472E+01 SP= 0.00E+00 SK= 0.00E+00
391 T= 353. E= -.73404927E+03 F= -.73893141E+03 E0= -.73893141E+03 EK= 0.48821E+01 SP= 0.00E+00 SK= 0.00E+00
392 T= 335. E= -.73436734E+03 F= -.73900456E+03 E0= -.73900456E+03 EK= 0.46372E+01 SP= 0.00E+00 SK= 0.00E+00
393 T= 343. E= -.73427470E+03 F= -.73902353E+03 E0= -.73902353E+03 EK= 0.47488E+01 SP= 0.00E+00 SK= 0.00E+00
394 T= 351. E= -.73409310E+03 F= -.73895106E+03 E0= -.73895106E+03 EK= 0.48580E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727644274600E+03 0.12285E+02 -0.44896E+03 5120 0.141E+02
DAV: 2 -0.743937191306E+03 -0.16293E+02 -0.16287E+02 6016 0.236E+01
DAV: 3 -0.744089152260E+03 -0.15196E+00 -0.15193E+00 6016 0.242E+00
DAV: 4 -0.744093015075E+03 -0.38628E-02 -0.38624E-02 6048 0.326E-01 0.113E+01
DAV: 5 -0.741246589319E+03 0.28464E+01 -0.34839E+00 6160 0.586E+00 0.596E+00
DAV: 6 -0.740640962097E+03 0.60563E+00 -0.41235E+00 6000 0.552E+00 0.183E+00
DAV: 7 -0.740683595743E+03 -0.42634E-01 -0.91281E-01 5904 0.215E+00 0.170E+00
DAV: 8 -0.740678084253E+03 0.55115E-02 -0.82275E-02 6016 0.586E-01 0.106E+00
DAV: 9 -0.740673726170E+03 0.43581E-02 -0.22045E-02 6016 0.409E-01 0.554E-01
DAV: 10 -0.740670299145E+03 0.34270E-02 -0.94948E-03 6048 0.354E-01 0.202E-01
DAV: 11 -0.740670044170E+03 0.25497E-03 -0.57849E-03 5984 0.205E-01 0.947E-02
DAV: 12 -0.740670069734E+03 -0.25564E-04 -0.13965E-03 6016 0.853E-02 0.633E-02
DAV: 13 -0.740670013518E+03 0.56216E-04 -0.16140E-04 5984 0.404E-02 0.361E-02
DAV: 14 -0.740670001498E+03 0.12019E-04 -0.95911E-05 6016 0.283E-02 0.239E-02
DAV: 15 -0.740669989674E+03 0.11824E-04 -0.27555E-05 4672 0.288E-02 0.103E-02
DAV: 16 -0.740669992133E+03 -0.24589E-05 -0.39434E-05 4784 0.140E-02
395 T= 359. E= -.73570550E+03 F= -.74066999E+03 E0= -.74068386E+03 EK= 0.49645E+01 SP= 0.00E+00 SK= 0.00E+00
396 T= 339. E= -.73428770E+03 F= -.73898200E+03 E0= -.73898200E+03 EK= 0.46943E+01 SP= 0.00E+00 SK= 0.00E+00
397 T= 341. E= -.73413457E+03 F= -.73884688E+03 E0= -.73884688E+03 EK= 0.47123E+01 SP= 0.00E+00 SK= 0.00E+00
398 T= 362. E= -.73398697E+03 F= -.73899084E+03 E0= -.73899084E+03 EK= 0.50039E+01 SP= 0.00E+00 SK= 0.00E+00
399 T= 368. E= -.73398706E+03 F= -.73907445E+03 E0= -.73907445E+03 EK= 0.50874E+01 SP= 0.00E+00 SK= 0.00E+00
400 T= 365. E= -.73410358E+03 F= -.73915458E+03 E0= -.73915458E+03 EK= 0.50510E+01 SP= 0.00E+00 SK= 0.00E+00
401 T= 372. E= -.73419145E+03 F= -.73934042E+03 E0= -.73934042E+03 EK= 0.51490E+01 SP= 0.00E+00 SK= 0.00E+00
402 T= 390. E= -.73402103E+03 F= -.73941133E+03 E0= -.73941133E+03 EK= 0.53903E+01 SP= 0.00E+00 SK= 0.00E+00
403 T= 394. E= -.73376104E+03 F= -.73921718E+03 E0= -.73921718E+03 EK= 0.54561E+01 SP= 0.00E+00 SK= 0.00E+00
404 T= 397. E= -.73392399E+03 F= -.73940913E+03 E0= -.73940913E+03 EK= 0.54851E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726154287795E+03 0.14516E+02 -0.45905E+03 5120 0.143E+02
DAV: 2 -0.743421941328E+03 -0.17268E+02 -0.17261E+02 6016 0.242E+01
DAV: 3 -0.743580575003E+03 -0.15863E+00 -0.15861E+00 6016 0.248E+00
DAV: 4 -0.743584403876E+03 -0.38289E-02 -0.38284E-02 6016 0.332E-01 0.115E+01
DAV: 5 -0.740925051088E+03 0.26594E+01 -0.32387E+00 5920 0.518E+00 0.606E+00
DAV: 6 -0.740411633138E+03 0.51342E+00 -0.39728E+00 5920 0.486E+00 0.184E+00
DAV: 7 -0.740427899822E+03 -0.16267E-01 -0.75151E-01 5936 0.196E+00 0.170E+00
DAV: 8 -0.740425513775E+03 0.23860E-02 -0.76436E-02 6016 0.569E-01 0.922E-01
DAV: 9 -0.740425239723E+03 0.27405E-03 -0.37934E-02 5824 0.366E-01 0.631E-01
DAV: 10 -0.740424344155E+03 0.89557E-03 -0.80859E-02 6016 0.361E-01 0.342E-01
DAV: 11 -0.740421615624E+03 0.27285E-02 -0.73473E-03 5824 0.231E-01 0.115E-01
DAV: 12 -0.740421662174E+03 -0.46550E-04 -0.33384E-03 6064 0.126E-01 0.675E-02
DAV: 13 -0.740421635280E+03 0.26893E-04 -0.29453E-04 6000 0.451E-02 0.391E-02
DAV: 14 -0.740421632724E+03 0.25564E-05 -0.18148E-04 5968 0.286E-02 0.216E-02
DAV: 15 -0.740421629080E+03 0.36443E-05 -0.68167E-05 4160 0.196E-02
405 T= 378. E= -.73519653E+03 F= -.74042163E+03 E0= -.74043187E+03 EK= 0.52251E+01 SP= 0.00E+00 SK= 0.00E+00
406 T= 374. E= -.73346824E+03 F= -.73863698E+03 E0= -.73863698E+03 EK= 0.51687E+01 SP= 0.00E+00 SK= 0.00E+00
407 T= 386. E= -.73369880E+03 F= -.73903498E+03 E0= -.73903498E+03 EK= 0.53362E+01 SP= 0.00E+00 SK= 0.00E+00
408 T= 370. E= -.73368687E+03 F= -.73880997E+03 E0= -.73880997E+03 EK= 0.51231E+01 SP= 0.00E+00 SK= 0.00E+00
409 T= 396. E= -.73377168E+03 F= -.73925047E+03 E0= -.73925047E+03 EK= 0.54788E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.736676707871E+03 0.37449E+01 -0.18059E+03 5120 0.901E+01
DAV: 2 -0.742068993562E+03 -0.53923E+01 -0.53911E+01 6016 0.137E+01
DAV: 3 -0.742117443266E+03 -0.48450E-01 -0.48446E-01 6000 0.136E+00
DAV: 4 -0.742118694709E+03 -0.12514E-02 -0.12514E-02 6080 0.186E-01 0.794E+00
DAV: 5 -0.740854337242E+03 0.12644E+01 -0.15075E+00 6224 0.400E+00 0.422E+00
DAV: 6 -0.740602232614E+03 0.25210E+00 -0.19080E+00 5936 0.376E+00 0.121E+00
DAV: 7 -0.740619388967E+03 -0.17156E-01 -0.40538E-01 5952 0.148E+00 0.111E+00
DAV: 8 -0.740618439613E+03 0.94935E-03 -0.32149E-02 6016 0.379E-01 0.623E-01
DAV: 9 -0.740617212119E+03 0.12275E-02 -0.86706E-03 5936 0.254E-01 0.323E-01
DAV: 10 -0.740616194468E+03 0.10177E-02 -0.32604E-03 6176 0.202E-01 0.105E-01
DAV: 11 -0.740616160509E+03 0.33959E-04 -0.19978E-03 6032 0.121E-01 0.376E-02
DAV: 12 -0.740616166047E+03 -0.55383E-05 -0.29910E-04 6016 0.384E-02 0.258E-02
DAV: 13 -0.740616157252E+03 0.87949E-05 -0.32594E-05 5216 0.158E-02
410 T= 413. E= -.73490728E+03 F= -.74061616E+03 E0= -.74062004E+03 EK= 0.57089E+01 SP= 0.00E+00 SK= 0.00E+00
411 T= 361. E= -.73354828E+03 F= -.73854474E+03 E0= -.73854474E+03 EK= 0.49965E+01 SP= 0.00E+00 SK= 0.00E+00
412 T= 349. E= -.73388459E+03 F= -.73871344E+03 E0= -.73871344E+03 EK= 0.48289E+01 SP= 0.00E+00 SK= 0.00E+00
413 T= 339. E= -.73401865E+03 F= -.73871159E+03 E0= -.73871159E+03 EK= 0.46929E+01 SP= 0.00E+00 SK= 0.00E+00
414 T= 337. E= -.73392360E+03 F= -.73858971E+03 E0= -.73858971E+03 EK= 0.46661E+01 SP= 0.00E+00 SK= 0.00E+00
415 T= 373. E= -.73393683E+03 F= -.73908939E+03 E0= -.73908939E+03 EK= 0.51526E+01 SP= 0.00E+00 SK= 0.00E+00
416 T= 377. E= -.73387597E+03 F= -.73909309E+03 E0= -.73909309E+03 EK= 0.52171E+01 SP= 0.00E+00 SK= 0.00E+00
417 T= 390. E= -.73371500E+03 F= -.73910973E+03 E0= -.73910973E+03 EK= 0.53947E+01 SP= 0.00E+00 SK= 0.00E+00
418 T= 388. E= -.73384258E+03 F= -.73921512E+03 E0= -.73921512E+03 EK= 0.53725E+01 SP= 0.00E+00 SK= 0.00E+00
419 T= 370. E= -.73391297E+03 F= -.73902440E+03 E0= -.73902440E+03 EK= 0.51114E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727356317678E+03 0.13260E+02 -0.43201E+03 5120 0.139E+02
DAV: 2 -0.743321478219E+03 -0.15965E+02 -0.15958E+02 6016 0.233E+01
DAV: 3 -0.743472780019E+03 -0.15130E+00 -0.15128E+00 6016 0.242E+00
DAV: 4 -0.743476521000E+03 -0.37410E-02 -0.37406E-02 6032 0.327E-01 0.113E+01
DAV: 5 -0.740852542135E+03 0.26240E+01 -0.31981E+00 6112 0.546E+00 0.596E+00
DAV: 6 -0.740370609264E+03 0.48193E+00 -0.38117E+00 5984 0.506E+00 0.181E+00
DAV: 7 -0.740402395029E+03 -0.31786E-01 -0.75583E-01 5888 0.201E+00 0.160E+00
DAV: 8 -0.740402418772E+03 -0.23743E-04 -0.78074E-02 5968 0.611E-01 0.684E-01
DAV: 9 -0.740398988747E+03 0.34300E-02 -0.12505E-02 5952 0.268E-01 0.327E-01
DAV: 10 -0.740398456412E+03 0.53233E-03 -0.36189E-03 6208 0.199E-01 0.813E-02
DAV: 11 -0.740398457588E+03 -0.11761E-05 -0.22758E-03 6000 0.121E-01 0.683E-02
DAV: 12 -0.740398399210E+03 0.58378E-04 -0.29058E-04 5824 0.383E-02 0.572E-02
DAV: 13 -0.740398339948E+03 0.59262E-04 -0.39686E-05 4992 0.178E-02 0.550E-02
DAV: 14 -0.740398443620E+03 -0.10367E-03 -0.82271E-05 5296 0.322E-02 0.550E-02
DAV: 15 -0.740398464330E+03 -0.20710E-04 -0.85044E-05 5616 0.247E-02 0.424E-02
DAV: 16 -0.740398552351E+03 -0.88021E-04 -0.15811E-04 5616 0.592E-02 0.301E-02
DAV: 17 -0.740398625293E+03 -0.72942E-04 -0.27758E-04 5792 0.533E-02 0.316E-02
DAV: 18 -0.740398666082E+03 -0.40789E-04 -0.11120E-04 5888 0.266E-02 0.373E-02
DAV: 19 -0.740398666205E+03 -0.12304E-06 -0.81839E-06 3328 0.533E-03
420 T= 374. E= -.73522888E+03 F= -.74039867E+03 E0= -.74040469E+03 EK= 0.51698E+01 SP= 0.00E+00 SK= 0.00E+00
421 T= 373. E= -.73385553E+03 F= -.73901860E+03 E0= -.73901860E+03 EK= 0.51631E+01 SP= 0.00E+00 SK= 0.00E+00
422 T= 390. E= -.73378491E+03 F= -.73918480E+03 E0= -.73918480E+03 EK= 0.53999E+01 SP= 0.00E+00 SK= 0.00E+00
423 T= 396. E= -.73385527E+03 F= -.73932757E+03 E0= -.73932757E+03 EK= 0.54723E+01 SP= 0.00E+00 SK= 0.00E+00
424 T= 380. E= -.73412003E+03 F= -.73937090E+03 E0= -.73937090E+03 EK= 0.52509E+01 SP= 0.00E+00 SK= 0.00E+00
425 T= 368. E= -.73415073E+03 F= -.73923992E+03 E0= -.73923992E+03 EK= 0.50892E+01 SP= 0.00E+00 SK= 0.00E+00
426 T= 367. E= -.73375226E+03 F= -.73882174E+03 E0= -.73882174E+03 EK= 0.50695E+01 SP= 0.00E+00 SK= 0.00E+00
427 T= 388. E= -.73351184E+03 F= -.73888062E+03 E0= -.73888062E+03 EK= 0.53688E+01 SP= 0.00E+00 SK= 0.00E+00
428 T= 383. E= -.73350423E+03 F= -.73880171E+03 E0= -.73880171E+03 EK= 0.52975E+01 SP= 0.00E+00 SK= 0.00E+00
429 T= 359. E= -.73388942E+03 F= -.73885798E+03 E0= -.73885798E+03 EK= 0.49686E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723219029188E+03 0.17180E+02 -0.51483E+03 5120 0.150E+02
DAV: 2 -0.743033849751E+03 -0.19815E+02 -0.19807E+02 6016 0.258E+01
DAV: 3 -0.743223477214E+03 -0.18963E+00 -0.18960E+00 6016 0.268E+00
DAV: 4 -0.743228301348E+03 -0.48241E-02 -0.48236E-02 6016 0.363E-01 0.114E+01
DAV: 5 -0.740283100535E+03 0.29452E+01 -0.35914E+00 6080 0.587E+00 0.599E+00
DAV: 6 -0.739727035620E+03 0.55606E+00 -0.41115E+00 5952 0.506E+00 0.198E+00
DAV: 7 -0.739757159745E+03 -0.30124E-01 -0.97750E-01 5904 0.209E+00 0.163E+00
DAV: 8 -0.739747958665E+03 0.92011E-02 -0.10081E-01 5776 0.673E-01 0.937E-01
DAV: 9 -0.739752232186E+03 -0.42735E-02 -0.15837E-01 6512 0.615E-01 0.751E-01
DAV: 10 -0.739747064416E+03 0.51678E-02 -0.14930E-02 5984 0.281E-01 0.485E-01
DAV: 11 -0.739743409067E+03 0.36553E-02 -0.32822E-02 6464 0.340E-01 0.144E-01
DAV: 12 -0.739743909306E+03 -0.50024E-03 -0.13990E-02 5920 0.166E-01 0.173E-01
DAV: 13 -0.739743446305E+03 0.46300E-03 -0.47251E-03 5936 0.739E-02 0.422E-02
DAV: 14 -0.739743448232E+03 -0.19264E-05 -0.12581E-04 5856 0.222E-02 0.305E-02
DAV: 15 -0.739743449042E+03 -0.81028E-06 -0.51946E-05 5776 0.152E-02
430 T= 342. E= -.73501182E+03 F= -.73974345E+03 E0= -.73975157E+03 EK= 0.47316E+01 SP= 0.00E+00 SK= 0.00E+00
431 T= 346. E= -.73396809E+03 F= -.73875614E+03 E0= -.73875614E+03 EK= 0.47881E+01 SP= 0.00E+00 SK= 0.00E+00
432 T= 364. E= -.73402868E+03 F= -.73906285E+03 E0= -.73906285E+03 EK= 0.50342E+01 SP= 0.00E+00 SK= 0.00E+00
433 T= 372. E= -.73379434E+03 F= -.73893586E+03 E0= -.73893586E+03 EK= 0.51415E+01 SP= 0.00E+00 SK= 0.00E+00
434 T= 390. E= -.73357855E+03 F= -.73897283E+03 E0= -.73897283E+03 EK= 0.53943E+01 SP= 0.00E+00 SK= 0.00E+00
435 T= 377. E= -.73363305E+03 F= -.73884179E+03 E0= -.73884179E+03 EK= 0.52087E+01 SP= 0.00E+00 SK= 0.00E+00
436 T= 358. E= -.73368718E+03 F= -.73864248E+03 E0= -.73864248E+03 EK= 0.49553E+01 SP= 0.00E+00 SK= 0.00E+00
437 T= 373. E= -.73381013E+03 F= -.73896952E+03 E0= -.73896952E+03 EK= 0.51594E+01 SP= 0.00E+00 SK= 0.00E+00
438 T= 371. E= -.73399066E+03 F= -.73911747E+03 E0= -.73911747E+03 EK= 0.51268E+01 SP= 0.00E+00 SK= 0.00E+00
439 T= 388. E= -.73411125E+03 F= -.73947719E+03 E0= -.73947719E+03 EK= 0.53659E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726233688983E+03 0.13510E+02 -0.46641E+03 5120 0.143E+02
DAV: 2 -0.743362610372E+03 -0.17129E+02 -0.17122E+02 6016 0.242E+01
DAV: 3 -0.743523407531E+03 -0.16080E+00 -0.16077E+00 6016 0.246E+00
DAV: 4 -0.743527482059E+03 -0.40745E-02 -0.40741E-02 6016 0.337E-01 0.112E+01
DAV: 5 -0.740988828489E+03 0.25387E+01 -0.27458E+00 6128 0.491E+00 0.609E+00
DAV: 6 -0.740416251664E+03 0.57258E+00 -0.37538E+00 5984 0.505E+00 0.160E+00
DAV: 7 -0.740457921826E+03 -0.41670E-01 -0.77247E-01 5968 0.196E+00 0.142E+00
DAV: 8 -0.740455846890E+03 0.20749E-02 -0.50321E-02 5984 0.489E-01 0.827E-01
DAV: 9 -0.740454189673E+03 0.16572E-02 -0.18435E-02 5888 0.342E-01 0.377E-01
DAV: 10 -0.740453146642E+03 0.10430E-02 -0.61517E-03 6512 0.257E-01 0.116E-01
DAV: 11 -0.740453176803E+03 -0.30161E-04 -0.31087E-03 6016 0.145E-01 0.479E-02
DAV: 12 -0.740453196778E+03 -0.19974E-04 -0.41969E-04 5968 0.444E-02 0.281E-02
DAV: 13 -0.740453199087E+03 -0.23089E-05 -0.80883E-05 5840 0.227E-02
440 T= 411. E= -.73476543E+03 F= -.74045320E+03 E0= -.74045711E+03 EK= 0.56878E+01 SP= 0.00E+00 SK= 0.00E+00
441 T= 393. E= -.73382898E+03 F= -.73925773E+03 E0= -.73925773E+03 EK= 0.54287E+01 SP= 0.00E+00 SK= 0.00E+00
442 T= 373. E= -.73408664E+03 F= -.73924407E+03 E0= -.73924407E+03 EK= 0.51574E+01 SP= 0.00E+00 SK= 0.00E+00
443 T= 382. E= -.73398565E+03 F= -.73927479E+03 E0= -.73927479E+03 EK= 0.52891E+01 SP= 0.00E+00 SK= 0.00E+00
444 T= 401. E= -.73403399E+03 F= -.73957548E+03 E0= -.73957548E+03 EK= 0.55415E+01 SP= 0.00E+00 SK= 0.00E+00
445 T= 415. E= -.73384415E+03 F= -.73958675E+03 E0= -.73958675E+03 EK= 0.57426E+01 SP= 0.00E+00 SK= 0.00E+00
446 T= 399. E= -.73388483E+03 F= -.73940873E+03 E0= -.73940873E+03 EK= 0.55239E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730051026108E+03 0.10402E+02 -0.35620E+03 5120 0.125E+02
DAV: 2 -0.742291659692E+03 -0.12241E+02 -0.12236E+02 6016 0.204E+01
DAV: 3 -0.742407523114E+03 -0.11586E+00 -0.11585E+00 6016 0.208E+00
DAV: 4 -0.742410565238E+03 -0.30421E-02 -0.30418E-02 6048 0.286E-01 0.101E+01
DAV: 5 -0.740290874905E+03 0.21197E+01 -0.21714E+00 6208 0.464E+00 0.542E+00
DAV: 6 -0.739771496846E+03 0.51938E+00 -0.31367E+00 5952 0.484E+00 0.147E+00
DAV: 7 -0.739810857922E+03 -0.39361E-01 -0.88272E-01 5904 0.195E+00 0.150E+00
DAV: 8 -0.739799302925E+03 0.11555E-01 -0.61340E-02 5760 0.541E-01 0.110E+00
DAV: 9 -0.739798186526E+03 0.11164E-02 -0.48239E-02 5792 0.499E-01 0.600E-01
DAV: 10 -0.739795473525E+03 0.27130E-02 -0.49630E-02 6128 0.381E-01 0.331E-01
DAV: 11 -0.739794220883E+03 0.12526E-02 -0.28481E-02 5744 0.197E-01 0.181E-01
DAV: 12 -0.739793860993E+03 0.35989E-03 -0.54567E-03 6256 0.143E-01 0.684E-02
DAV: 13 -0.739793864792E+03 -0.37986E-05 -0.67997E-04 5808 0.449E-02 0.316E-02
DAV: 14 -0.739793875834E+03 -0.11042E-04 -0.15967E-04 5824 0.337E-02 0.336E-02
DAV: 15 -0.739793869419E+03 0.64143E-05 -0.84504E-05 5440 0.241E-02
447 T= 362. E= -.73478321E+03 F= -.73979387E+03 E0= -.73980194E+03 EK= 0.50107E+01 SP= 0.00E+00 SK= 0.00E+00
448 T= 333. E= -.73375477E+03 F= -.73835747E+03 E0= -.73835747E+03 EK= 0.46027E+01 SP= 0.00E+00 SK= 0.00E+00
449 T= 348. E= -.73362457E+03 F= -.73843241E+03 E0= -.73843241E+03 EK= 0.48078E+01 SP= 0.00E+00 SK= 0.00E+00
450 T= 345. E= -.73357653E+03 F= -.73834381E+03 E0= -.73834381E+03 EK= 0.47673E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737224526678E+03 0.25693E+01 -0.11128E+03 5120 0.709E+01
DAV: 2 -0.740437164765E+03 -0.32126E+01 -0.32121E+01 6016 0.106E+01
DAV: 3 -0.740465784725E+03 -0.28620E-01 -0.28618E-01 6000 0.103E+00
DAV: 4 -0.740466526338E+03 -0.74161E-03 -0.74159E-03 6016 0.145E-01 0.656E+00
DAV: 5 -0.739520678252E+03 0.94585E+00 -0.11709E+00 6928 0.378E+00 0.355E+00
DAV: 6 -0.739320719618E+03 0.19996E+00 -0.13220E+00 5968 0.332E+00 0.114E+00
DAV: 7 -0.739335210141E+03 -0.14491E-01 -0.29588E-01 6016 0.126E+00 0.902E-01
DAV: 8 -0.739333231457E+03 0.19787E-02 -0.23332E-02 6016 0.325E-01 0.578E-01
DAV: 9 -0.739331837823E+03 0.13936E-02 -0.11293E-02 6016 0.292E-01 0.305E-01
DAV: 10 -0.739330862004E+03 0.97582E-03 -0.32328E-03 6112 0.189E-01 0.116E-01
DAV: 11 -0.739330769558E+03 0.92446E-04 -0.17375E-03 6016 0.124E-01 0.439E-02
DAV: 12 -0.739330778688E+03 -0.91301E-05 -0.34924E-04 5968 0.445E-02 0.252E-02
DAV: 13 -0.739330774087E+03 0.46011E-05 -0.45361E-05 5984 0.179E-02
451 T= 344. E= -.73457189E+03 F= -.73933077E+03 E0= -.73933479E+03 EK= 0.47589E+01 SP= 0.00E+00 SK= 0.00E+00
452 T= 371. E= -.73323004E+03 F= -.73836065E+03 E0= -.73836065E+03 EK= 0.51306E+01 SP= 0.00E+00 SK= 0.00E+00
453 T= 389. E= -.73325775E+03 F= -.73863731E+03 E0= -.73863731E+03 EK= 0.53796E+01 SP= 0.00E+00 SK= 0.00E+00
454 T= 387. E= -.73341746E+03 F= -.73877477E+03 E0= -.73877477E+03 EK= 0.53573E+01 SP= 0.00E+00 SK= 0.00E+00
455 T= 389. E= -.73334916E+03 F= -.73872942E+03 E0= -.73872942E+03 EK= 0.53803E+01 SP= 0.00E+00 SK= 0.00E+00
456 T= 402. E= -.73311183E+03 F= -.73867706E+03 E0= -.73867706E+03 EK= 0.55652E+01 SP= 0.00E+00 SK= 0.00E+00
457 T= 414. E= -.73288128E+03 F= -.73861197E+03 E0= -.73861197E+03 EK= 0.57307E+01 SP= 0.00E+00 SK= 0.00E+00
458 T= 422. E= -.73288426E+03 F= -.73871776E+03 E0= -.73871776E+03 EK= 0.58335E+01 SP= 0.00E+00 SK= 0.00E+00
459 T= 429. E= -.73305150E+03 F= -.73899110E+03 E0= -.73899110E+03 EK= 0.59396E+01 SP= 0.00E+00 SK= 0.00E+00
460 T= 451. E= -.73293608E+03 F= -.73917127E+03 E0= -.73917127E+03 EK= 0.62352E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724362089738E+03 0.14969E+02 -0.50604E+03 5120 0.150E+02
DAV: 2 -0.743881381956E+03 -0.19519E+02 -0.19512E+02 6016 0.257E+01
DAV: 3 -0.744063272162E+03 -0.18189E+00 -0.18186E+00 6016 0.265E+00
DAV: 4 -0.744067797077E+03 -0.45249E-02 -0.45244E-02 6080 0.356E-01 0.121E+01
DAV: 5 -0.741207697004E+03 0.28601E+01 -0.30620E+00 5984 0.486E+00 0.645E+00
DAV: 6 -0.740548568843E+03 0.65913E+00 -0.39978E+00 5952 0.493E+00 0.165E+00
DAV: 7 -0.740591538847E+03 -0.42970E-01 -0.79949E-01 6000 0.205E+00 0.144E+00
DAV: 8 -0.740590981629E+03 0.55722E-03 -0.55411E-02 5920 0.558E-01 0.756E-01
DAV: 9 -0.740587413372E+03 0.35683E-02 -0.20593E-02 5984 0.341E-01 0.314E-01
DAV: 10 -0.740586546072E+03 0.86730E-03 -0.49291E-03 6624 0.255E-01 0.135E-01
DAV: 11 -0.740586594856E+03 -0.48784E-04 -0.47274E-03 6000 0.171E-01 0.793E-02
DAV: 12 -0.740586557250E+03 0.37605E-04 -0.62784E-04 5904 0.547E-02 0.466E-02
DAV: 13 -0.740586539662E+03 0.17588E-04 -0.15949E-04 6016 0.317E-02 0.216E-02
DAV: 14 -0.740586534957E+03 0.47047E-05 -0.18921E-05 4144 0.228E-02
461 T= 467. E= -.73413317E+03 F= -.74058653E+03 E0= -.74059045E+03 EK= 0.64534E+01 SP= 0.00E+00 SK= 0.00E+00
462 T= 427. E= -.73337591E+03 F= -.73928110E+03 E0= -.73928110E+03 EK= 0.59052E+01 SP= 0.00E+00 SK= 0.00E+00
463 T= 391. E= -.73361654E+03 F= -.73902420E+03 E0= -.73902420E+03 EK= 0.54077E+01 SP= 0.00E+00 SK= 0.00E+00
464 T= 390. E= -.73372675E+03 F= -.73911600E+03 E0= -.73911600E+03 EK= 0.53892E+01 SP= 0.00E+00 SK= 0.00E+00
465 T= 386. E= -.73372855E+03 F= -.73906794E+03 E0= -.73906794E+03 EK= 0.53394E+01 SP= 0.00E+00 SK= 0.00E+00
466 T= 409. E= -.73375722E+03 F= -.73940726E+03 E0= -.73940726E+03 EK= 0.56500E+01 SP= 0.00E+00 SK= 0.00E+00
467 T= 433. E= -.73320183E+03 F= -.73918506E+03 E0= -.73918506E+03 EK= 0.59832E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730953802516E+03 0.96327E+01 -0.34691E+03 5120 0.124E+02
DAV: 2 -0.742747013860E+03 -0.11793E+02 -0.11790E+02 6016 0.202E+01
DAV: 3 -0.742856534056E+03 -0.10952E+00 -0.10951E+00 6016 0.204E+00
DAV: 4 -0.742859305527E+03 -0.27715E-02 -0.27712E-02 6016 0.277E-01 0.102E+01
DAV: 5 -0.740902926708E+03 0.19564E+01 -0.23386E+00 6112 0.456E+00 0.543E+00
DAV: 6 -0.740537182897E+03 0.36574E+00 -0.27787E+00 6000 0.420E+00 0.153E+00
DAV: 7 -0.740564232835E+03 -0.27050E-01 -0.54770E-01 5904 0.173E+00 0.123E+00
DAV: 8 -0.740564224368E+03 0.84674E-05 -0.45553E-02 5968 0.523E-01 0.575E-01
DAV: 9 -0.740560238251E+03 0.39861E-02 -0.12924E-02 5840 0.301E-01 0.311E-01
DAV: 10 -0.740558814662E+03 0.14236E-02 -0.11975E-02 5840 0.267E-01 0.223E-01
DAV: 11 -0.740558437592E+03 0.37707E-03 -0.51723E-03 5872 0.136E-01 0.879E-02
DAV: 12 -0.740558388086E+03 0.49507E-04 -0.79258E-04 5920 0.667E-02 0.462E-02
DAV: 13 -0.740558381202E+03 0.68840E-05 -0.18535E-04 6320 0.373E-02 0.415E-02
DAV: 14 -0.740558368400E+03 0.12802E-04 -0.13946E-04 5744 0.244E-02 0.188E-02
DAV: 15 -0.740558363362E+03 0.50377E-05 -0.23052E-05 3856 0.154E-02
468 T= 442. E= -.73444805E+03 F= -.74055836E+03 E0= -.74056661E+03 EK= 0.61103E+01 SP= 0.00E+00 SK= 0.00E+00
469 T= 442. E= -.73327786E+03 F= -.73939140E+03 E0= -.73939140E+03 EK= 0.61135E+01 SP= 0.00E+00 SK= 0.00E+00
470 T= 440. E= -.73339114E+03 F= -.73947987E+03 E0= -.73947987E+03 EK= 0.60887E+01 SP= 0.00E+00 SK= 0.00E+00
471 T= 428. E= -.73371206E+03 F= -.73962966E+03 E0= -.73962966E+03 EK= 0.59176E+01 SP= 0.00E+00 SK= 0.00E+00
472 T= 434. E= -.73405689E+03 F= -.74006613E+03 E0= -.74006613E+03 EK= 0.60092E+01 SP= 0.00E+00 SK= 0.00E+00
473 T= 439. E= -.73425036E+03 F= -.74032867E+03 E0= -.74032867E+03 EK= 0.60783E+01 SP= 0.00E+00 SK= 0.00E+00
474 T= 447. E= -.73415164E+03 F= -.74033911E+03 E0= -.74033911E+03 EK= 0.61875E+01 SP= 0.00E+00 SK= 0.00E+00
475 T= 417. E= -.73429164E+03 F= -.74006215E+03 E0= -.74006215E+03 EK= 0.57705E+01 SP= 0.00E+00 SK= 0.00E+00
476 T= 378. E= -.73459393E+03 F= -.73982203E+03 E0= -.73982203E+03 EK= 0.52281E+01 SP= 0.00E+00 SK= 0.00E+00
477 T= 345. E= -.73482040E+03 F= -.73958772E+03 E0= -.73958772E+03 EK= 0.47673E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724498665932E+03 0.16060E+02 -0.49388E+03 5120 0.148E+02
DAV: 2 -0.742941574182E+03 -0.18443E+02 -0.18434E+02 6032 0.251E+01
DAV: 3 -0.743115321347E+03 -0.17375E+00 -0.17371E+00 6000 0.259E+00
DAV: 4 -0.743119699678E+03 -0.43783E-02 -0.43779E-02 6144 0.348E-01 0.119E+01
DAV: 5 -0.740305125773E+03 0.28146E+01 -0.36420E+00 6048 0.550E+00 0.638E+00
DAV: 6 -0.739790325542E+03 0.51480E+00 -0.40268E+00 5936 0.489E+00 0.195E+00
DAV: 7 -0.739821983112E+03 -0.31658E-01 -0.82070E-01 5872 0.200E+00 0.160E+00
DAV: 8 -0.739820661196E+03 0.13219E-02 -0.13262E-01 5824 0.621E-01 0.970E-01
DAV: 9 -0.739820909750E+03 -0.24855E-03 -0.50098E-02 5840 0.484E-01 0.475E-01
DAV: 10 -0.739817461004E+03 0.34487E-02 -0.17528E-02 5888 0.323E-01 0.146E-01
DAV: 11 -0.739817647573E+03 -0.18657E-03 -0.43099E-03 6016 0.154E-01 0.861E-02
DAV: 12 -0.739817635237E+03 0.12336E-04 -0.78928E-04 5872 0.562E-02 0.461E-02
DAV: 13 -0.739817627453E+03 0.77836E-05 -0.84952E-05 6096 0.211E-02
478 T= 342. E= -.73508594E+03 F= -.73981763E+03 E0= -.73982612E+03 EK= 0.47317E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739694106103E+03 0.12353E+00 -0.10762E+02 5120 0.218E+01 0.288E+00
DAV: 2 -0.739921225058E+03 -0.22712E+00 -0.28615E+00 5904 0.328E+00 0.134E+00
DAV: 3 -0.739895027693E+03 0.26197E-01 -0.78619E-02 6128 0.683E-01 0.820E-01
DAV: 4 -0.739887998175E+03 0.70295E-02 -0.86285E-02 5824 0.519E-01 0.419E-01
DAV: 5 -0.739884704489E+03 0.32937E-02 -0.16043E-02 5792 0.271E-01 0.213E-01
DAV: 6 -0.739884462550E+03 0.24194E-03 -0.78086E-03 5968 0.173E-01 0.145E-01
DAV: 7 -0.739884378410E+03 0.84140E-04 -0.21875E-03 5872 0.882E-02 0.738E-02
DAV: 8 -0.739884396102E+03 -0.17692E-04 -0.84159E-04 5872 0.373E-02 0.656E-02
DAV: 9 -0.739884343303E+03 0.52799E-04 -0.48969E-04 5840 0.309E-02 0.217E-02
DAV: 10 -0.739884342847E+03 0.45677E-06 -0.52482E-05 5328 0.150E-02
479 T= 386. E= -.73454891E+03 F= -.73988434E+03 E0= -.73989304E+03 EK= 0.53354E+01 SP= 0.00E+00 SK= 0.00E+00
480 T= 416. E= -.73380972E+03 F= -.73955795E+03 E0= -.73955795E+03 EK= 0.57482E+01 SP= 0.00E+00 SK= 0.00E+00
481 T= 397. E= -.73411222E+03 F= -.73960886E+03 E0= -.73960886E+03 EK= 0.54966E+01 SP= 0.00E+00 SK= 0.00E+00
482 T= 406. E= -.73401706E+03 F= -.73962632E+03 E0= -.73962632E+03 EK= 0.56093E+01 SP= 0.00E+00 SK= 0.00E+00
483 T= 418. E= -.73376437E+03 F= -.73954774E+03 E0= -.73954774E+03 EK= 0.57834E+01 SP= 0.00E+00 SK= 0.00E+00
484 T= 413. E= -.73342326E+03 F= -.73913626E+03 E0= -.73913626E+03 EK= 0.57130E+01 SP= 0.00E+00 SK= 0.00E+00
485 T= 416. E= -.73321433E+03 F= -.73896203E+03 E0= -.73896203E+03 EK= 0.57477E+01 SP= 0.00E+00 SK= 0.00E+00
486 T= 405. E= -.73325952E+03 F= -.73885637E+03 E0= -.73885637E+03 EK= 0.55969E+01 SP= 0.00E+00 SK= 0.00E+00
487 T= 411. E= -.73330552E+03 F= -.73898453E+03 E0= -.73898453E+03 EK= 0.56790E+01 SP= 0.00E+00 SK= 0.00E+00
488 T= 440. E= -.73343560E+03 F= -.73951454E+03 E0= -.73951454E+03 EK= 0.60789E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725083536166E+03 0.14801E+02 -0.47279E+03 5120 0.145E+02
DAV: 2 -0.743158905564E+03 -0.18075E+02 -0.18068E+02 6016 0.249E+01
DAV: 3 -0.743326220592E+03 -0.16732E+00 -0.16729E+00 6016 0.252E+00
DAV: 4 -0.743330164537E+03 -0.39439E-02 -0.39435E-02 6048 0.341E-01 0.119E+01
DAV: 5 -0.740519459111E+03 0.28107E+01 -0.37922E+00 6080 0.555E+00 0.627E+00
DAV: 6 -0.740038601131E+03 0.48086E+00 -0.37230E+00 5952 0.478E+00 0.201E+00
DAV: 7 -0.740068408347E+03 -0.29807E-01 -0.71656E-01 5872 0.196E+00 0.158E+00
DAV: 8 -0.740070019199E+03 -0.16109E-02 -0.77158E-02 5952 0.628E-01 0.649E-01
DAV: 9 -0.740067104124E+03 0.29151E-02 -0.14283E-02 5872 0.281E-01 0.315E-01
DAV: 10 -0.740067190311E+03 -0.86187E-04 -0.30791E-03 6016 0.148E-01 0.725E-02
DAV: 11 -0.740067203217E+03 -0.12905E-04 -0.13011E-03 5968 0.815E-02 0.438E-02
DAV: 12 -0.740067202553E+03 0.66368E-06 -0.13494E-04 5936 0.259E-02 0.259E-02
DAV: 13 -0.740067205424E+03 -0.28710E-05 -0.45532E-05 5152 0.185E-02
489 T= 461. E= -.73369172E+03 F= -.74006721E+03 E0= -.74007109E+03 EK= 0.63755E+01 SP= 0.00E+00 SK= 0.00E+00
490 T= 441. E= -.73400449E+03 F= -.74010403E+03 E0= -.74010403E+03 EK= 0.60995E+01 SP= 0.00E+00 SK= 0.00E+00
491 T= 411. E= -.73464850E+03 F= -.74033373E+03 E0= -.74033373E+03 EK= 0.56852E+01 SP= 0.00E+00 SK= 0.00E+00
492 T= 384. E= -.73488998E+03 F= -.74019700E+03 E0= -.74019700E+03 EK= 0.53070E+01 SP= 0.00E+00 SK= 0.00E+00
493 T= 394. E= -.73498827E+03 F= -.74043408E+03 E0= -.74043408E+03 EK= 0.54458E+01 SP= 0.00E+00 SK= 0.00E+00
494 T= 368. E= -.73516131E+03 F= -.74025280E+03 E0= -.74025280E+03 EK= 0.50915E+01 SP= 0.00E+00 SK= 0.00E+00
495 T= 349. E= -.73544893E+03 F= -.74027717E+03 E0= -.74027717E+03 EK= 0.48282E+01 SP= 0.00E+00 SK= 0.00E+00
496 T= 333. E= -.73531966E+03 F= -.73992138E+03 E0= -.73992138E+03 EK= 0.46017E+01 SP= 0.00E+00 SK= 0.00E+00
497 T= 346. E= -.73516386E+03 F= -.73995020E+03 E0= -.73995020E+03 EK= 0.47863E+01 SP= 0.00E+00 SK= 0.00E+00
498 T= 353. E= -.73502713E+03 F= -.73991549E+03 E0= -.73991549E+03 EK= 0.48884E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725721442911E+03 0.14346E+02 -0.46408E+03 5120 0.143E+02
DAV: 2 -0.742917755326E+03 -0.17196E+02 -0.17190E+02 6016 0.243E+01
DAV: 3 -0.743080503067E+03 -0.16275E+00 -0.16272E+00 6016 0.250E+00
DAV: 4 -0.743084681201E+03 -0.41781E-02 -0.41777E-02 6016 0.339E-01 0.111E+01
DAV: 5 -0.740419246814E+03 0.26654E+01 -0.33682E+00 6144 0.520E+00 0.583E+00
DAV: 6 -0.739897167557E+03 0.52208E+00 -0.34986E+00 5936 0.453E+00 0.183E+00
DAV: 7 -0.739926950013E+03 -0.29782E-01 -0.65470E-01 5904 0.188E+00 0.144E+00
DAV: 8 -0.739927180657E+03 -0.23064E-03 -0.65886E-02 5936 0.593E-01 0.607E-01
DAV: 9 -0.739923887088E+03 0.32936E-02 -0.12815E-02 5920 0.275E-01 0.269E-01
DAV: 10 -0.739923782489E+03 0.10460E-03 -0.32463E-03 6048 0.165E-01 0.817E-02
DAV: 11 -0.739923808627E+03 -0.26138E-04 -0.17648E-03 5968 0.992E-02 0.560E-02
DAV: 12 -0.739923797391E+03 0.11237E-04 -0.20755E-04 5952 0.315E-02 0.355E-02
DAV: 13 -0.739923795392E+03 0.19991E-05 -0.76411E-05 5552 0.222E-02
499 T= 359. E= -.73495776E+03 F= -.73992380E+03 E0= -.73992772E+03 EK= 0.49660E+01 SP= 0.00E+00 SK= 0.00E+00
500 T= 371. E= -.73451291E+03 F= -.73964615E+03 E0= -.73964615E+03 EK= 0.51332E+01 SP= 0.00E+00 SK= 0.00E+00
501 T= 361. E= -.73432693E+03 F= -.73932352E+03 E0= -.73932352E+03 EK= 0.49966E+01 SP= 0.00E+00 SK= 0.00E+00
502 T= 394. E= -.73415961E+03 F= -.73960458E+03 E0= -.73960458E+03 EK= 0.54450E+01 SP= 0.00E+00 SK= 0.00E+00
503 T= 401. E= -.73422102E+03 F= -.73976200E+03 E0= -.73976200E+03 EK= 0.55410E+01 SP= 0.00E+00 SK= 0.00E+00
504 T= 405. E= -.73453770E+03 F= -.74014495E+03 E0= -.74014495E+03 EK= 0.56073E+01 SP= 0.00E+00 SK= 0.00E+00
505 T= 409. E= -.73472771E+03 F= -.74038114E+03 E0= -.74038114E+03 EK= 0.56534E+01 SP= 0.00E+00 SK= 0.00E+00
506 T= 418. E= -.73469304E+03 F= -.74047154E+03 E0= -.74047154E+03 EK= 0.57785E+01 SP= 0.00E+00 SK= 0.00E+00
507 T= 433. E= -.73453672E+03 F= -.74052338E+03 E0= -.74052338E+03 EK= 0.59867E+01 SP= 0.00E+00 SK= 0.00E+00
508 T= 417. E= -.73469731E+03 F= -.74046171E+03 E0= -.74046171E+03 EK= 0.57644E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724878705728E+03 0.15045E+02 -0.49984E+03 5120 0.149E+02
DAV: 2 -0.743616061977E+03 -0.18737E+02 -0.18728E+02 6016 0.252E+01
DAV: 3 -0.743791679716E+03 -0.17562E+00 -0.17558E+00 6016 0.260E+00
DAV: 4 -0.743795994157E+03 -0.43144E-02 -0.43139E-02 6016 0.352E-01 0.116E+01
DAV: 5 -0.741008336118E+03 0.27877E+01 -0.37337E+00 5888 0.552E+00 0.595E+00
DAV: 6 -0.740485935839E+03 0.52240E+00 -0.33918E+00 5984 0.451E+00 0.200E+00
DAV: 7 -0.740509217778E+03 -0.23282E-01 -0.67035E-01 6000 0.208E+00 0.138E+00
DAV: 8 -0.740508963923E+03 0.25385E-03 -0.94486E-02 5888 0.774E-01 0.555E-01
DAV: 9 -0.740504588043E+03 0.43759E-02 -0.17288E-02 6016 0.329E-01 0.235E-01
DAV: 10 -0.740504346523E+03 0.24152E-03 -0.34213E-03 6096 0.193E-01 0.832E-02
DAV: 11 -0.740504416231E+03 -0.69708E-04 -0.24858E-03 5984 0.118E-01 0.804E-02
DAV: 12 -0.740504377788E+03 0.38444E-04 -0.25465E-04 6016 0.338E-02 0.561E-02
DAV: 13 -0.740504346350E+03 0.31437E-04 -0.18775E-04 6016 0.322E-02 0.202E-02
DAV: 14 -0.740504343515E+03 0.28350E-05 -0.41503E-05 5488 0.242E-02
509 T= 408. E= -.73486335E+03 F= -.74050434E+03 E0= -.74050824E+03 EK= 0.56410E+01 SP= 0.00E+00 SK= 0.00E+00
510 T= 414. E= -.73482241E+03 F= -.74054188E+03 E0= -.74054188E+03 EK= 0.57195E+01 SP= 0.00E+00 SK= 0.00E+00
511 T= 408. E= -.73470106E+03 F= -.74034825E+03 E0= -.74034825E+03 EK= 0.56472E+01 SP= 0.00E+00 SK= 0.00E+00
512 T= 390. E= -.73443652E+03 F= -.73983022E+03 E0= -.73983022E+03 EK= 0.53937E+01 SP= 0.00E+00 SK= 0.00E+00
513 T= 351. E= -.73481219E+03 F= -.73966928E+03 E0= -.73966928E+03 EK= 0.48571E+01 SP= 0.00E+00 SK= 0.00E+00
514 T= 328. E= -.73494105E+03 F= -.73947473E+03 E0= -.73947473E+03 EK= 0.45337E+01 SP= 0.00E+00 SK= 0.00E+00
515 T= 353. E= -.73451462E+03 F= -.73939435E+03 E0= -.73939435E+03 EK= 0.48797E+01 SP= 0.00E+00 SK= 0.00E+00
516 T= 390. E= -.73451850E+03 F= -.73991754E+03 E0= -.73991754E+03 EK= 0.53990E+01 SP= 0.00E+00 SK= 0.00E+00
517 T= 406. E= -.73431022E+03 F= -.73993151E+03 E0= -.73993151E+03 EK= 0.56213E+01 SP= 0.00E+00 SK= 0.00E+00
518 T= 404. E= -.73420422E+03 F= -.73979558E+03 E0= -.73979558E+03 EK= 0.55914E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727055029827E+03 0.13449E+02 -0.43415E+03 5120 0.139E+02
DAV: 2 -0.742584032203E+03 -0.15529E+02 -0.15523E+02 6080 0.230E+01
DAV: 3 -0.742726895203E+03 -0.14286E+00 -0.14284E+00 6016 0.234E+00
DAV: 4 -0.742730449713E+03 -0.35545E-02 -0.35541E-02 6016 0.317E-01 0.110E+01
DAV: 5 -0.740280230465E+03 0.24502E+01 -0.29904E+00 6048 0.524E+00 0.582E+00
DAV: 6 -0.739809727603E+03 0.47050E+00 -0.33010E+00 6016 0.471E+00 0.178E+00
DAV: 7 -0.739840311664E+03 -0.30584E-01 -0.68420E-01 5920 0.198E+00 0.142E+00
DAV: 8 -0.739839192808E+03 0.11189E-02 -0.72130E-02 5936 0.615E-01 0.640E-01
DAV: 9 -0.739836666956E+03 0.25259E-02 -0.13266E-02 5984 0.273E-01 0.314E-01
DAV: 10 -0.739836042712E+03 0.62424E-03 -0.32603E-03 6224 0.214E-01 0.823E-02
DAV: 11 -0.739836103190E+03 -0.60478E-04 -0.25438E-03 5936 0.125E-01 0.587E-02
DAV: 12 -0.739836089311E+03 0.13879E-04 -0.27204E-04 6000 0.352E-02 0.401E-02
DAV: 13 -0.739836074060E+03 0.15251E-04 -0.12515E-04 6016 0.257E-02 0.185E-02
DAV: 14 -0.739836070441E+03 0.36188E-05 -0.15360E-05 3968 0.206E-02
519 T= 381. E= -.73456281E+03 F= -.73983607E+03 E0= -.73983998E+03 EK= 0.52733E+01 SP= 0.00E+00 SK= 0.00E+00
520 T= 358. E= -.73441191E+03 F= -.73936179E+03 E0= -.73936179E+03 EK= 0.49499E+01 SP= 0.00E+00 SK= 0.00E+00
521 T= 363. E= -.73468151E+03 F= -.73969722E+03 E0= -.73969722E+03 EK= 0.50157E+01 SP= 0.00E+00 SK= 0.00E+00
522 T= 354. E= -.73529595E+03 F= -.74019884E+03 E0= -.74019884E+03 EK= 0.49029E+01 SP= 0.00E+00 SK= 0.00E+00
523 T= 347. E= -.73553447E+03 F= -.74033588E+03 E0= -.74033588E+03 EK= 0.48014E+01 SP= 0.00E+00 SK= 0.00E+00
524 T= 373. E= -.73575058E+03 F= -.74090492E+03 E0= -.74090492E+03 EK= 0.51543E+01 SP= 0.00E+00 SK= 0.00E+00
525 T= 378. E= -.73565587E+03 F= -.74087988E+03 E0= -.74087988E+03 EK= 0.52240E+01 SP= 0.00E+00 SK= 0.00E+00
526 T= 378. E= -.73553247E+03 F= -.74075411E+03 E0= -.74075411E+03 EK= 0.52216E+01 SP= 0.00E+00 SK= 0.00E+00
527 T= 370. E= -.73553244E+03 F= -.74065073E+03 E0= -.74065073E+03 EK= 0.51183E+01 SP= 0.00E+00 SK= 0.00E+00
528 T= 358. E= -.73531368E+03 F= -.74026261E+03 E0= -.74026261E+03 EK= 0.49489E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725247605335E+03 0.14588E+02 -0.47207E+03 5184 0.145E+02
DAV: 2 -0.743750685406E+03 -0.18503E+02 -0.18493E+02 6064 0.253E+01
DAV: 3 -0.743928430590E+03 -0.17775E+00 -0.17772E+00 6000 0.260E+00
DAV: 4 -0.743932678106E+03 -0.42475E-02 -0.42472E-02 6128 0.353E-01 0.117E+01
DAV: 5 -0.740997931416E+03 0.29347E+01 -0.35718E+00 6064 0.576E+00 0.611E+00
DAV: 6 -0.740415637051E+03 0.58229E+00 -0.41686E+00 5920 0.537E+00 0.181E+00
DAV: 7 -0.740453270482E+03 -0.37633E-01 -0.87785E-01 5872 0.219E+00 0.162E+00
DAV: 8 -0.740451380090E+03 0.18904E-02 -0.75052E-02 5984 0.615E-01 0.813E-01
DAV: 9 -0.740447798403E+03 0.35817E-02 -0.17578E-02 6000 0.311E-01 0.382E-01
DAV: 10 -0.740446694382E+03 0.11040E-02 -0.39044E-03 6080 0.235E-01 0.123E-01
DAV: 11 -0.740446694989E+03 -0.60663E-06 -0.42810E-03 6016 0.173E-01 0.701E-02
DAV: 12 -0.740446662893E+03 0.32096E-04 -0.60996E-04 6000 0.554E-02 0.414E-02
DAV: 13 -0.740446647600E+03 0.15293E-04 -0.10628E-04 6016 0.240E-02 0.223E-02
DAV: 14 -0.740446640931E+03 0.66689E-05 -0.28281E-05 4608 0.239E-02
529 T= 366. E= -.73538687E+03 F= -.74044664E+03 E0= -.74045053E+03 EK= 0.50598E+01 SP= 0.00E+00 SK= 0.00E+00
530 T= 376. E= -.73476762E+03 F= -.73997334E+03 E0= -.73997334E+03 EK= 0.52057E+01 SP= 0.00E+00 SK= 0.00E+00
531 T= 411. E= -.73436197E+03 F= -.74004138E+03 E0= -.74004138E+03 EK= 0.56794E+01 SP= 0.00E+00 SK= 0.00E+00
532 T= 430. E= -.73426261E+03 F= -.74021401E+03 E0= -.74021401E+03 EK= 0.59514E+01 SP= 0.00E+00 SK= 0.00E+00
533 T= 417. E= -.73429463E+03 F= -.74006809E+03 E0= -.74006809E+03 EK= 0.57735E+01 SP= 0.00E+00 SK= 0.00E+00
534 T= 431. E= -.73436908E+03 F= -.74033099E+03 E0= -.74033099E+03 EK= 0.59619E+01 SP= 0.00E+00 SK= 0.00E+00
535 T= 428. E= -.73442111E+03 F= -.74033412E+03 E0= -.74033412E+03 EK= 0.59130E+01 SP= 0.00E+00 SK= 0.00E+00
536 T= 414. E= -.73449261E+03 F= -.74021467E+03 E0= -.74021467E+03 EK= 0.57221E+01 SP= 0.00E+00 SK= 0.00E+00
537 T= 411. E= -.73434906E+03 F= -.74003581E+03 E0= -.74003581E+03 EK= 0.56867E+01 SP= 0.00E+00 SK= 0.00E+00
538 T= 396. E= -.73434673E+03 F= -.73982263E+03 E0= -.73982263E+03 EK= 0.54759E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722186652620E+03 0.18260E+02 -0.54804E+03 5120 0.156E+02
DAV: 2 -0.743727559612E+03 -0.21541E+02 -0.21532E+02 6016 0.270E+01
DAV: 3 -0.743927832160E+03 -0.20027E+00 -0.20024E+00 6016 0.277E+00
DAV: 4 -0.743932752529E+03 -0.49204E-02 -0.49197E-02 6016 0.375E-01 0.119E+01
DAV: 5 -0.740980690499E+03 0.29521E+01 -0.35717E+00 6128 0.558E+00 0.632E+00
DAV: 6 -0.740371147440E+03 0.60954E+00 -0.40489E+00 5920 0.510E+00 0.192E+00
DAV: 7 -0.740410178682E+03 -0.39031E-01 -0.82545E-01 5952 0.215E+00 0.146E+00
DAV: 8 -0.740408819858E+03 0.13588E-02 -0.77007E-02 5968 0.629E-01 0.688E-01
DAV: 9 -0.740406100742E+03 0.27191E-02 -0.17251E-02 5936 0.310E-01 0.337E-01
DAV: 10 -0.740405483676E+03 0.61707E-03 -0.39252E-03 6272 0.213E-01 0.107E-01
DAV: 11 -0.740405528045E+03 -0.44369E-04 -0.31615E-03 5984 0.140E-01 0.597E-02
DAV: 12 -0.740405532430E+03 -0.43848E-05 -0.36817E-04 5936 0.405E-02 0.403E-02
DAV: 13 -0.740405524973E+03 0.74566E-05 -0.10772E-04 5728 0.252E-02 0.178E-02
DAV: 14 -0.740405526997E+03 -0.20236E-05 -0.20097E-05 4064 0.142E-02
539 T= 402. E= -.73484253E+03 F= -.74040553E+03 E0= -.74040945E+03 EK= 0.55630E+01 SP= 0.00E+00 SK= 0.00E+00
540 T= 397. E= -.73427451E+03 F= -.73976604E+03 E0= -.73976604E+03 EK= 0.54915E+01 SP= 0.00E+00 SK= 0.00E+00
541 T= 395. E= -.73430642E+03 F= -.73977171E+03 E0= -.73977171E+03 EK= 0.54653E+01 SP= 0.00E+00 SK= 0.00E+00
542 T= 374. E= -.73436860E+03 F= -.73953562E+03 E0= -.73953562E+03 EK= 0.51670E+01 SP= 0.00E+00 SK= 0.00E+00
543 T= 344. E= -.73456096E+03 F= -.73931751E+03 E0= -.73931751E+03 EK= 0.47566E+01 SP= 0.00E+00 SK= 0.00E+00
544 T= 345. E= -.73441090E+03 F= -.73918467E+03 E0= -.73918467E+03 EK= 0.47738E+01 SP= 0.00E+00 SK= 0.00E+00
545 T= 339. E= -.73433018E+03 F= -.73902153E+03 E0= -.73902153E+03 EK= 0.46914E+01 SP= 0.00E+00 SK= 0.00E+00
546 T= 352. E= -.73442849E+03 F= -.73930075E+03 E0= -.73930075E+03 EK= 0.48723E+01 SP= 0.00E+00 SK= 0.00E+00
547 T= 375. E= -.73435457E+03 F= -.73954067E+03 E0= -.73954067E+03 EK= 0.51861E+01 SP= 0.00E+00 SK= 0.00E+00
548 T= 389. E= -.73466802E+03 F= -.74004703E+03 E0= -.74004703E+03 EK= 0.53790E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728873676367E+03 0.11532E+02 -0.41671E+03 5120 0.136E+02
DAV: 2 -0.743897053033E+03 -0.15023E+02 -0.15018E+02 6016 0.226E+01
DAV: 3 -0.744035157138E+03 -0.13810E+00 -0.13808E+00 6016 0.229E+00
DAV: 4 -0.744038634371E+03 -0.34772E-02 -0.34769E-02 6048 0.311E-01 0.112E+01
DAV: 5 -0.741499925894E+03 0.25387E+01 -0.27462E+00 6144 0.510E+00 0.602E+00
DAV: 6 -0.740944768428E+03 0.55516E+00 -0.37047E+00 5968 0.499E+00 0.162E+00
DAV: 7 -0.740980135828E+03 -0.35367E-01 -0.73947E-01 5904 0.198E+00 0.139E+00
DAV: 8 -0.740979258428E+03 0.87740E-03 -0.56056E-02 6000 0.515E-01 0.755E-01
DAV: 9 -0.740977423419E+03 0.18350E-02 -0.13588E-02 6016 0.307E-01 0.362E-01
DAV: 10 -0.740976412962E+03 0.10105E-02 -0.50297E-03 6208 0.236E-01 0.108E-01
DAV: 11 -0.740976428487E+03 -0.15525E-04 -0.29230E-03 6000 0.135E-01 0.480E-02
DAV: 12 -0.740976431849E+03 -0.33620E-05 -0.32840E-04 6000 0.396E-02 0.298E-02
DAV: 13 -0.740976427742E+03 0.41069E-05 -0.80658E-05 5792 0.241E-02
549 T= 382. E= -.73568829E+03 F= -.74097643E+03 E0= -.74098031E+03 EK= 0.52881E+01 SP= 0.00E+00 SK= 0.00E+00
550 T= 401. E= -.73513865E+03 F= -.74067805E+03 E0= -.74067805E+03 EK= 0.55394E+01 SP= 0.00E+00 SK= 0.00E+00
551 T= 400. E= -.73530379E+03 F= -.74082996E+03 E0= -.74082996E+03 EK= 0.55262E+01 SP= 0.00E+00 SK= 0.00E+00
552 T= 403. E= -.73543374E+03 F= -.74101433E+03 E0= -.74101433E+03 EK= 0.55806E+01 SP= 0.00E+00 SK= 0.00E+00
553 T= 418. E= -.73523286E+03 F= -.74101009E+03 E0= -.74101009E+03 EK= 0.57772E+01 SP= 0.00E+00 SK= 0.00E+00
554 T= 389. E= -.73520543E+03 F= -.74058590E+03 E0= -.74058590E+03 EK= 0.53805E+01 SP= 0.00E+00 SK= 0.00E+00
555 T= 367. E= -.73545499E+03 F= -.74053736E+03 E0= -.74053736E+03 EK= 0.50824E+01 SP= 0.00E+00 SK= 0.00E+00
556 T= 350. E= -.73547808E+03 F= -.74031674E+03 E0= -.74031674E+03 EK= 0.48387E+01 SP= 0.00E+00 SK= 0.00E+00
557 T= 351. E= -.73539423E+03 F= -.74025104E+03 E0= -.74025104E+03 EK= 0.48568E+01 SP= 0.00E+00 SK= 0.00E+00
558 T= 356. E= -.73525077E+03 F= -.74017123E+03 E0= -.74017123E+03 EK= 0.49205E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724904650233E+03 0.16072E+02 -0.50528E+03 5120 0.149E+02
DAV: 2 -0.744179640192E+03 -0.19275E+02 -0.19266E+02 5888 0.254E+01
DAV: 3 -0.744377180275E+03 -0.19754E+00 -0.19750E+00 6144 0.267E+00
DAV: 4 -0.744381733322E+03 -0.45530E-02 -0.45526E-02 6080 0.354E-01 0.118E+01
DAV: 5 -0.741423036800E+03 0.29587E+01 -0.30219E+00 6144 0.527E+00 0.637E+00
DAV: 6 -0.740714602992E+03 0.70843E+00 -0.42837E+00 6016 0.550E+00 0.171E+00
DAV: 7 -0.740758320902E+03 -0.43718E-01 -0.91829E-01 5920 0.219E+00 0.152E+00
DAV: 8 -0.740755779698E+03 0.25412E-02 -0.64712E-02 6000 0.575E-01 0.846E-01
DAV: 9 -0.740752175187E+03 0.36045E-02 -0.25366E-02 5952 0.375E-01 0.383E-01
DAV: 10 -0.740750542461E+03 0.16327E-02 -0.73182E-03 6640 0.307E-01 0.154E-01
DAV: 11 -0.740750506248E+03 0.36213E-04 -0.63856E-03 5984 0.215E-01 0.793E-02
DAV: 12 -0.740750475659E+03 0.30589E-04 -0.10124E-03 5968 0.693E-02 0.471E-02
DAV: 13 -0.740750461754E+03 0.13905E-04 -0.19717E-04 6016 0.336E-02 0.298E-02
DAV: 14 -0.740750453798E+03 0.79561E-05 -0.25895E-05 4464 0.242E-02
559 T= 356. E= -.73582665E+03 F= -.74075045E+03 E0= -.74075442E+03 EK= 0.49238E+01 SP= 0.00E+00 SK= 0.00E+00
560 T= 353. E= -.73538363E+03 F= -.74026258E+03 E0= -.74026258E+03 EK= 0.48789E+01 SP= 0.00E+00 SK= 0.00E+00
561 T= 354. E= -.73540036E+03 F= -.74029052E+03 E0= -.74029052E+03 EK= 0.48902E+01 SP= 0.00E+00 SK= 0.00E+00
562 T= 346. E= -.73557872E+03 F= -.74036606E+03 E0= -.74036606E+03 EK= 0.47873E+01 SP= 0.00E+00 SK= 0.00E+00
563 T= 349. E= -.73553228E+03 F= -.74036202E+03 E0= -.74036202E+03 EK= 0.48297E+01 SP= 0.00E+00 SK= 0.00E+00
564 T= 364. E= -.73538849E+03 F= -.74042870E+03 E0= -.74042870E+03 EK= 0.50402E+01 SP= 0.00E+00 SK= 0.00E+00
565 T= 370. E= -.73509280E+03 F= -.74021181E+03 E0= -.74021181E+03 EK= 0.51190E+01 SP= 0.00E+00 SK= 0.00E+00
566 T= 393. E= -.73473849E+03 F= -.74018079E+03 E0= -.74018079E+03 EK= 0.54423E+01 SP= 0.00E+00 SK= 0.00E+00
567 T= 387. E= -.73460119E+03 F= -.73994973E+03 E0= -.73994973E+03 EK= 0.53485E+01 SP= 0.00E+00 SK= 0.00E+00
568 T= 376. E= -.73468951E+03 F= -.73988984E+03 E0= -.73988984E+03 EK= 0.52003E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729637085817E+03 0.11113E+02 -0.41020E+03 5120 0.135E+02
DAV: 2 -0.744114696988E+03 -0.14478E+02 -0.14472E+02 6016 0.223E+01
DAV: 3 -0.744248784982E+03 -0.13409E+00 -0.13406E+00 6016 0.226E+00
DAV: 4 -0.744252273442E+03 -0.34885E-02 -0.34881E-02 6096 0.308E-01 0.112E+01
DAV: 5 -0.741367778615E+03 0.28845E+01 -0.33204E+00 6240 0.575E+00 0.603E+00
DAV: 6 -0.740695331602E+03 0.67245E+00 -0.42527E+00 5936 0.586E+00 0.180E+00
DAV: 7 -0.740747544430E+03 -0.52213E-01 -0.10025E+00 5984 0.223E+00 0.159E+00
DAV: 8 -0.740741254014E+03 0.62904E-02 -0.66284E-02 6000 0.545E-01 0.979E-01
DAV: 9 -0.740737156208E+03 0.40978E-02 -0.29589E-02 6016 0.425E-01 0.485E-01
DAV: 10 -0.740734974942E+03 0.21813E-02 -0.71062E-03 6176 0.290E-01 0.198E-01
DAV: 11 -0.740734733822E+03 0.24112E-03 -0.62006E-03 6016 0.230E-01 0.695E-02
DAV: 12 -0.740734805080E+03 -0.71259E-04 -0.13208E-03 5984 0.833E-02 0.441E-02
DAV: 13 -0.740734797996E+03 0.70843E-05 -0.10940E-04 5968 0.249E-02 0.272E-02
DAV: 14 -0.740734798038E+03 -0.42441E-07 -0.42203E-05 5440 0.152E-02
569 T= 400. E= -.73520101E+03 F= -.74073480E+03 E0= -.74073871E+03 EK= 0.55338E+01 SP= 0.00E+00 SK= 0.00E+00
570 T= 392. E= -.73463418E+03 F= -.74005594E+03 E0= -.74005594E+03 EK= 0.54218E+01 SP= 0.00E+00 SK= 0.00E+00
571 T= 380. E= -.73483580E+03 F= -.74008573E+03 E0= -.74008573E+03 EK= 0.52499E+01 SP= 0.00E+00 SK= 0.00E+00
572 T= 390. E= -.73462168E+03 F= -.74001426E+03 E0= -.74001426E+03 EK= 0.53926E+01 SP= 0.00E+00 SK= 0.00E+00
573 T= 392. E= -.73444134E+03 F= -.73986991E+03 E0= -.73986991E+03 EK= 0.54286E+01 SP= 0.00E+00 SK= 0.00E+00
574 T= 421. E= -.73442477E+03 F= -.74025315E+03 E0= -.74025315E+03 EK= 0.58284E+01 SP= 0.00E+00 SK= 0.00E+00
575 T= 416. E= -.73443478E+03 F= -.74019042E+03 E0= -.74019042E+03 EK= 0.57556E+01 SP= 0.00E+00 SK= 0.00E+00
576 T= 393. E= -.73465515E+03 F= -.74009003E+03 E0= -.74009003E+03 EK= 0.54349E+01 SP= 0.00E+00 SK= 0.00E+00
577 T= 397. E= -.73465480E+03 F= -.74014247E+03 E0= -.74014247E+03 EK= 0.54877E+01 SP= 0.00E+00 SK= 0.00E+00
578 T= 391. E= -.73447320E+03 F= -.73987535E+03 E0= -.73987535E+03 EK= 0.54021E+01 SP= 0.00E+00 SK= 0.00E+00
579 T= 388. E= -.73470030E+03 F= -.74006840E+03 E0= -.74006840E+03 EK= 0.53681E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720533437777E+03 0.20201E+02 -0.59234E+03 5120 0.161E+02
DAV: 2 -0.744421008853E+03 -0.23888E+02 -0.23875E+02 5984 0.284E+01
DAV: 3 -0.744651289233E+03 -0.23028E+00 -0.23023E+00 6048 0.296E+00
DAV: 4 -0.744656771568E+03 -0.54823E-02 -0.54815E-02 6016 0.394E-01 0.128E+01
DAV: 5 -0.741157288532E+03 0.34995E+01 -0.39164E+00 6016 0.596E+00 0.685E+00
DAV: 6 -0.740402071306E+03 0.75522E+00 -0.49778E+00 5936 0.570E+00 0.199E+00
DAV: 7 -0.740445843963E+03 -0.43773E-01 -0.10082E+00 5936 0.214E+00 0.187E+00
DAV: 8 -0.740437374916E+03 0.84690E-02 -0.88719E-02 5968 0.657E-01 0.119E+00
DAV: 9 -0.740437152360E+03 0.22256E-03 -0.23786E-02 5968 0.462E-01 0.601E-01
DAV: 10 -0.740434375430E+03 0.27769E-02 -0.13117E-02 5936 0.323E-01 0.212E-01
DAV: 11 -0.740434234829E+03 0.14060E-03 -0.93800E-03 5872 0.212E-01 0.120E-01
DAV: 12 -0.740434126017E+03 0.10881E-03 -0.19550E-03 5840 0.943E-02 0.651E-02
DAV: 13 -0.740434112527E+03 0.13490E-04 -0.35641E-04 5840 0.371E-02 0.353E-02
DAV: 14 -0.740434117642E+03 -0.51150E-05 -0.84212E-05 6048 0.223E-02
580 T= 369. E= -.73532564E+03 F= -.74043412E+03 E0= -.74044616E+03 EK= 0.51085E+01 SP= 0.00E+00 SK= 0.00E+00
581 T= 368. E= -.73482560E+03 F= -.73991209E+03 E0= -.73991209E+03 EK= 0.50865E+01 SP= 0.00E+00 SK= 0.00E+00
582 T= 363. E= -.73484367E+03 F= -.73986765E+03 E0= -.73986765E+03 EK= 0.50240E+01 SP= 0.00E+00 SK= 0.00E+00
583 T= 381. E= -.73490003E+03 F= -.74017042E+03 E0= -.74017042E+03 EK= 0.52704E+01 SP= 0.00E+00 SK= 0.00E+00
584 T= 399. E= -.73479324E+03 F= -.74031289E+03 E0= -.74031289E+03 EK= 0.55196E+01 SP= 0.00E+00 SK= 0.00E+00
585 T= 420. E= -.73454940E+03 F= -.74035409E+03 E0= -.74035409E+03 EK= 0.58047E+01 SP= 0.00E+00 SK= 0.00E+00
586 T= 413. E= -.73452252E+03 F= -.74023016E+03 E0= -.74023016E+03 EK= 0.57076E+01 SP= 0.00E+00 SK= 0.00E+00
587 T= 409. E= -.73469184E+03 F= -.74035237E+03 E0= -.74035237E+03 EK= 0.56605E+01 SP= 0.00E+00 SK= 0.00E+00
588 T= 412. E= -.73450930E+03 F= -.74020358E+03 E0= -.74020358E+03 EK= 0.56943E+01 SP= 0.00E+00 SK= 0.00E+00
589 T= 418. E= -.73450329E+03 F= -.74029052E+03 E0= -.74029052E+03 EK= 0.57872E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723929495493E+03 0.16505E+02 -0.50533E+03 5216 0.150E+02
DAV: 2 -0.743562235180E+03 -0.19633E+02 -0.19620E+02 5920 0.259E+01
DAV: 3 -0.743760105557E+03 -0.19787E+00 -0.19783E+00 6112 0.269E+00
DAV: 4 -0.743764522663E+03 -0.44171E-02 -0.44165E-02 6016 0.356E-01 0.120E+01
DAV: 5 -0.740935046090E+03 0.28295E+01 -0.34726E+00 6144 0.551E+00 0.641E+00
DAV: 6 -0.740372517493E+03 0.56253E+00 -0.40159E+00 6016 0.510E+00 0.188E+00
DAV: 7 -0.740425418795E+03 -0.52901E-01 -0.82326E-01 5936 0.201E+00 0.160E+00
DAV: 8 -0.740422084972E+03 0.33338E-02 -0.73171E-02 5920 0.558E-01 0.100E+00
DAV: 9 -0.740422990059E+03 -0.90509E-03 -0.36403E-02 5856 0.445E-01 0.524E-01
DAV: 10 -0.740420257978E+03 0.27321E-02 -0.16785E-02 5984 0.287E-01 0.210E-01
DAV: 11 -0.740420214405E+03 0.43572E-04 -0.55571E-03 6000 0.173E-01 0.104E-01
DAV: 12 -0.740420157189E+03 0.57217E-04 -0.13469E-03 5888 0.883E-02 0.464E-02
DAV: 13 -0.740420166872E+03 -0.96830E-05 -0.17809E-04 6016 0.305E-02 0.245E-02
DAV: 14 -0.740420170727E+03 -0.38552E-05 -0.48767E-05 5488 0.197E-02
590 T= 396. E= -.73494803E+03 F= -.74042017E+03 E0= -.74043157E+03 EK= 0.54721E+01 SP= 0.00E+00 SK= 0.00E+00
591 T= 378. E= -.73463526E+03 F= -.73986340E+03 E0= -.73986340E+03 EK= 0.52281E+01 SP= 0.00E+00 SK= 0.00E+00
592 T= 374. E= -.73470204E+03 F= -.73987714E+03 E0= -.73987714E+03 EK= 0.51751E+01 SP= 0.00E+00 SK= 0.00E+00
593 T= 386. E= -.73457721E+03 F= -.73991179E+03 E0= -.73991179E+03 EK= 0.53346E+01 SP= 0.00E+00 SK= 0.00E+00
594 T= 379. E= -.73463069E+03 F= -.73986954E+03 E0= -.73986954E+03 EK= 0.52389E+01 SP= 0.00E+00 SK= 0.00E+00
595 T= 400. E= -.73464104E+03 F= -.74017531E+03 E0= -.74017531E+03 EK= 0.55343E+01 SP= 0.00E+00 SK= 0.00E+00
596 T= 424. E= -.73423563E+03 F= -.74009473E+03 E0= -.74009473E+03 EK= 0.58591E+01 SP= 0.00E+00 SK= 0.00E+00
597 T= 416. E= -.73418552E+03 F= -.73994164E+03 E0= -.73994164E+03 EK= 0.57561E+01 SP= 0.00E+00 SK= 0.00E+00
598 T= 392. E= -.73445708E+03 F= -.73987612E+03 E0= -.73987612E+03 EK= 0.54190E+01 SP= 0.00E+00 SK= 0.00E+00
599 T= 359. E= -.73461142E+03 F= -.73957812E+03 E0= -.73957812E+03 EK= 0.49667E+01 SP= 0.00E+00 SK= 0.00E+00
600 T= 379. E= -.73439655E+03 F= -.73963660E+03 E0= -.73963660E+03 EK= 0.52400E+01 SP= 0.00E+00 SK= 0.00E+00
601 T= 407. E= -.73425688E+03 F= -.73988527E+03 E0= -.73988527E+03 EK= 0.56284E+01 SP= 0.00E+00 SK= 0.00E+00
602 T= 402. E= -.73456846E+03 F= -.74012269E+03 E0= -.74012269E+03 EK= 0.55542E+01 SP= 0.00E+00 SK= 0.00E+00
603 T= 418. E= -.73469504E+03 F= -.74047037E+03 E0= -.74047037E+03 EK= 0.57753E+01 SP= 0.00E+00 SK= 0.00E+00
604 T= 410. E= -.73489108E+03 F= -.74056792E+03 E0= -.74056792E+03 EK= 0.56768E+01 SP= 0.00E+00 SK= 0.00E+00
605 T= 389. E= -.73521745E+03 F= -.74059206E+03 E0= -.74059206E+03 EK= 0.53746E+01 SP= 0.00E+00 SK= 0.00E+00
606 T= 385. E= -.73511212E+03 F= -.74043510E+03 E0= -.74043510E+03 EK= 0.53230E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.719888237107E+03 0.20532E+02 -0.61248E+03 5120 0.165E+02
DAV: 2 -0.744127760927E+03 -0.24240E+02 -0.24226E+02 6016 0.288E+01
DAV: 3 -0.744365640339E+03 -0.23788E+00 -0.23783E+00 6016 0.302E+00
DAV: 4 -0.744371450313E+03 -0.58100E-02 -0.58091E-02 6016 0.406E-01 0.121E+01
DAV: 5 -0.741521934726E+03 0.28495E+01 -0.31625E+00 6032 0.537E+00 0.650E+00
DAV: 6 -0.740929045198E+03 0.59289E+00 -0.39418E+00 5984 0.496E+00 0.193E+00
DAV: 7 -0.740965476614E+03 -0.36431E-01 -0.76557E-01 6016 0.216E+00 0.139E+00
DAV: 8 -0.740965158071E+03 0.31854E-03 -0.78737E-02 5904 0.677E-01 0.662E-01
DAV: 9 -0.740960713261E+03 0.44448E-02 -0.15832E-02 5984 0.340E-01 0.342E-01
DAV: 10 -0.740958716966E+03 0.19963E-02 -0.16889E-02 5840 0.324E-01 0.171E-01
DAV: 11 -0.740958638519E+03 0.78447E-04 -0.68814E-03 5776 0.149E-01 0.980E-02
DAV: 12 -0.740958547187E+03 0.91332E-04 -0.69292E-04 6032 0.572E-02 0.560E-02
DAV: 13 -0.740958520124E+03 0.27063E-04 -0.16648E-04 5776 0.403E-02 0.415E-02
DAV: 14 -0.740958502633E+03 0.17491E-04 -0.13478E-04 5952 0.281E-02 0.188E-02
DAV: 15 -0.740958499002E+03 0.36306E-05 -0.38364E-05 4800 0.169E-02
607 T= 382. E= -.73566907E+03 F= -.74095850E+03 E0= -.74096911E+03 EK= 0.52894E+01 SP= 0.00E+00 SK= 0.00E+00
608 T= 396. E= -.73438993E+03 F= -.73986926E+03 E0= -.73986926E+03 EK= 0.54793E+01 SP= 0.00E+00 SK= 0.00E+00
609 T= 432. E= -.73396785E+03 F= -.73994639E+03 E0= -.73994639E+03 EK= 0.59785E+01 SP= 0.00E+00 SK= 0.00E+00
610 T= 442. E= -.73378415E+03 F= -.73989912E+03 E0= -.73989912E+03 EK= 0.61150E+01 SP= 0.00E+00 SK= 0.00E+00
611 T= 432. E= -.73388080E+03 F= -.73985493E+03 E0= -.73985493E+03 EK= 0.59741E+01 SP= 0.00E+00 SK= 0.00E+00
612 T= 425. E= -.73416877E+03 F= -.74004550E+03 E0= -.74004550E+03 EK= 0.58767E+01 SP= 0.00E+00 SK= 0.00E+00
613 T= 413. E= -.73427021E+03 F= -.73997967E+03 E0= -.73997967E+03 EK= 0.57095E+01 SP= 0.00E+00 SK= 0.00E+00
614 T= 408. E= -.73421542E+03 F= -.73985795E+03 E0= -.73985795E+03 EK= 0.56425E+01 SP= 0.00E+00 SK= 0.00E+00
615 T= 397. E= -.73421743E+03 F= -.73971003E+03 E0= -.73971003E+03 EK= 0.54926E+01 SP= 0.00E+00 SK= 0.00E+00
616 T= 409. E= -.73415113E+03 F= -.73981466E+03 E0= -.73981466E+03 EK= 0.56635E+01 SP= 0.00E+00 SK= 0.00E+00
617 T= 413. E= -.73400894E+03 F= -.73971667E+03 E0= -.73971667E+03 EK= 0.57077E+01 SP= 0.00E+00 SK= 0.00E+00
618 T= 434. E= -.73405278E+03 F= -.74005475E+03 E0= -.74005475E+03 EK= 0.60020E+01 SP= 0.00E+00 SK= 0.00E+00
619 T= 449. E= -.73387215E+03 F= -.74007689E+03 E0= -.74007689E+03 EK= 0.62047E+01 SP= 0.00E+00 SK= 0.00E+00
620 T= 462. E= -.73375748E+03 F= -.74014346E+03 E0= -.74014346E+03 EK= 0.63860E+01 SP= 0.00E+00 SK= 0.00E+00
621 T= 450. E= -.73407877E+03 F= -.74030675E+03 E0= -.74030675E+03 EK= 0.62280E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714469208220E+03 0.26489E+02 -0.71273E+03 5120 0.177E+02
DAV: 2 -0.744843809754E+03 -0.30375E+02 -0.30359E+02 6016 0.322E+01
DAV: 3 -0.745140136501E+03 -0.29633E+00 -0.29627E+00 6016 0.339E+00
DAV: 4 -0.745146937793E+03 -0.68013E-02 -0.68004E-02 6016 0.454E-01 0.137E+01
DAV: 5 -0.741384870360E+03 0.37621E+01 -0.56660E+00 5888 0.625E+00 0.678E+00
DAV: 6 -0.740758237408E+03 0.62663E+00 -0.39976E+00 6016 0.493E+00 0.257E+00
DAV: 7 -0.740773319519E+03 -0.15082E-01 -0.72155E-01 5952 0.195E+00 0.171E+00
DAV: 8 -0.740772659299E+03 0.66022E-03 -0.10508E-01 5936 0.690E-01 0.645E-01
DAV: 9 -0.740769363327E+03 0.32960E-02 -0.15047E-02 5984 0.302E-01 0.282E-01
DAV: 10 -0.740769256924E+03 0.10640E-03 -0.33743E-03 6128 0.183E-01 0.785E-02
DAV: 11 -0.740769253219E+03 0.37046E-05 -0.91453E-04 6016 0.757E-02 0.611E-02
DAV: 12 -0.740769239712E+03 0.13508E-04 -0.17781E-04 6000 0.300E-02 0.368E-02
DAV: 13 -0.740769226066E+03 0.13645E-04 -0.33687E-05 4720 0.271E-02 0.104E-02
DAV: 14 -0.740769221050E+03 0.50160E-05 -0.18721E-05 4048 0.176E-02
622 T= 429. E= -.73483116E+03 F= -.74076922E+03 E0= -.74077782E+03 EK= 0.59381E+01 SP= 0.00E+00 SK= 0.00E+00
623 T= 453. E= -.73390656E+03 F= -.74016645E+03 E0= -.74016645E+03 EK= 0.62599E+01 SP= 0.00E+00 SK= 0.00E+00
624 T= 427. E= -.73412678E+03 F= -.74002949E+03 E0= -.74002949E+03 EK= 0.59027E+01 SP= 0.00E+00 SK= 0.00E+00
625 T= 416. E= -.73449135E+03 F= -.74024339E+03 E0= -.74024339E+03 EK= 0.57520E+01 SP= 0.00E+00 SK= 0.00E+00
626 T= 411. E= -.73442760E+03 F= -.74010776E+03 E0= -.74010776E+03 EK= 0.56802E+01 SP= 0.00E+00 SK= 0.00E+00
627 T= 402. E= -.73471709E+03 F= -.74027517E+03 E0= -.74027517E+03 EK= 0.55581E+01 SP= 0.00E+00 SK= 0.00E+00
628 T= 404. E= -.73485805E+03 F= -.74045249E+03 E0= -.74045249E+03 EK= 0.55944E+01 SP= 0.00E+00 SK= 0.00E+00
629 T= 386. E= -.73506066E+03 F= -.74039500E+03 E0= -.74039500E+03 EK= 0.53343E+01 SP= 0.00E+00 SK= 0.00E+00
630 T= 403. E= -.73517260E+03 F= -.74074126E+03 E0= -.74074126E+03 EK= 0.55687E+01 SP= 0.00E+00 SK= 0.00E+00
631 T= 420. E= -.73481005E+03 F= -.74062017E+03 E0= -.74062017E+03 EK= 0.58101E+01 SP= 0.00E+00 SK= 0.00E+00
632 T= 451. E= -.73476284E+03 F= -.74099670E+03 E0= -.74099670E+03 EK= 0.62339E+01 SP= 0.00E+00 SK= 0.00E+00
633 T= 453. E= -.73453023E+03 F= -.74079897E+03 E0= -.74079897E+03 EK= 0.62687E+01 SP= 0.00E+00 SK= 0.00E+00
634 T= 459. E= -.73438693E+03 F= -.74072983E+03 E0= -.74072983E+03 EK= 0.63429E+01 SP= 0.00E+00 SK= 0.00E+00
635 T= 427. E= -.73475102E+03 F= -.74065660E+03 E0= -.74065660E+03 EK= 0.59056E+01 SP= 0.00E+00 SK= 0.00E+00
636 T= 384. E= -.73493798E+03 F= -.74024907E+03 E0= -.74024907E+03 EK= 0.53111E+01 SP= 0.00E+00 SK= 0.00E+00
637 T= 355. E= -.73507642E+03 F= -.73998548E+03 E0= -.73998548E+03 EK= 0.49091E+01 SP= 0.00E+00 SK= 0.00E+00
638 T= 359. E= -.73504457E+03 F= -.74001429E+03 E0= -.74001429E+03 EK= 0.49697E+01 SP= 0.00E+00 SK= 0.00E+00
639 T= 378. E= -.73507197E+03 F= -.74030411E+03 E0= -.74030411E+03 EK= 0.52321E+01 SP= 0.00E+00 SK= 0.00E+00
640 T= 394. E= -.73491922E+03 F= -.74036484E+03 E0= -.74036484E+03 EK= 0.54456E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.705517862512E+03 0.35251E+02 -0.81201E+03 5120 0.187E+02
DAV: 2 -0.745167540107E+03 -0.39650E+02 -0.39614E+02 6048 0.367E+01
DAV: 3 -0.745597210486E+03 -0.42967E+00 -0.42956E+00 6016 0.407E+00
DAV: 4 -0.745607194980E+03 -0.99845E-02 -0.99829E-02 6016 0.541E-01 0.141E+01
DAV: 5 -0.741811494299E+03 0.37957E+01 -0.60622E+00 5904 0.607E+00 0.688E+00
DAV: 6 -0.741189290997E+03 0.62220E+00 -0.36496E+00 6016 0.433E+00 0.267E+00
DAV: 7 -0.741197209461E+03 -0.79185E-02 -0.62112E-01 6000 0.188E+00 0.151E+00
DAV: 8 -0.741197946857E+03 -0.73740E-03 -0.86589E-02 5936 0.673E-01 0.635E-01
DAV: 9 -0.741195787897E+03 0.21590E-02 -0.47717E-02 5808 0.412E-01 0.477E-01
DAV: 10 -0.741193966836E+03 0.18211E-02 -0.29957E-02 5952 0.229E-01 0.183E-01
DAV: 11 -0.741193863693E+03 0.10314E-03 -0.35969E-03 5792 0.118E-01 0.987E-02
DAV: 12 -0.741193758971E+03 0.10472E-03 -0.94603E-04 5760 0.550E-02 0.417E-02
DAV: 13 -0.741193749943E+03 0.90278E-05 -0.60036E-05 6144 0.204E-02
641 T= 419. E= -.73540441E+03 F= -.74119375E+03 E0= -.74120196E+03 EK= 0.57893E+01 SP= 0.00E+00 SK= 0.00E+00
642 T= 413. E= -.73464494E+03 F= -.74035419E+03 E0= -.74035419E+03 EK= 0.57092E+01 SP= 0.00E+00 SK= 0.00E+00
643 T= 438. E= -.73436477E+03 F= -.74042480E+03 E0= -.74042480E+03 EK= 0.60600E+01 SP= 0.00E+00 SK= 0.00E+00
644 T= 430. E= -.73423481E+03 F= -.74017842E+03 E0= -.74017842E+03 EK= 0.59436E+01 SP= 0.00E+00 SK= 0.00E+00
645 T= 402. E= -.73440133E+03 F= -.73996629E+03 E0= -.73996629E+03 EK= 0.55650E+01 SP= 0.00E+00 SK= 0.00E+00
646 T= 394. E= -.73451557E+03 F= -.73996368E+03 E0= -.73996368E+03 EK= 0.54481E+01 SP= 0.00E+00 SK= 0.00E+00
647 T= 414. E= -.73409815E+03 F= -.73982837E+03 E0= -.73982837E+03 EK= 0.57302E+01 SP= 0.00E+00 SK= 0.00E+00
648 T= 438. E= -.73397436E+03 F= -.74002678E+03 E0= -.74002678E+03 EK= 0.60524E+01 SP= 0.00E+00 SK= 0.00E+00
649 T= 444. E= -.73388272E+03 F= -.74002890E+03 E0= -.74002890E+03 EK= 0.61462E+01 SP= 0.00E+00 SK= 0.00E+00
650 T= 430. E= -.73370391E+03 F= -.73964790E+03 E0= -.73964790E+03 EK= 0.59440E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724162840295E+03 0.17031E+02 -0.48420E+03 5120 0.146E+02
DAV: 2 -0.742816986268E+03 -0.18654E+02 -0.18647E+02 6016 0.250E+01
DAV: 3 -0.742991953147E+03 -0.17497E+00 -0.17494E+00 6016 0.257E+00
DAV: 4 -0.742996064687E+03 -0.41115E-02 -0.41111E-02 6016 0.345E-01 0.111E+01
DAV: 5 -0.740416825396E+03 0.25792E+01 -0.32755E+00 6032 0.511E+00 0.596E+00
DAV: 6 -0.739908551363E+03 0.50827E+00 -0.36537E+00 5952 0.466E+00 0.185E+00
DAV: 7 -0.739934836760E+03 -0.26285E-01 -0.71282E-01 5840 0.178E+00 0.162E+00
DAV: 8 -0.739929683717E+03 0.51530E-02 -0.79897E-02 5968 0.605E-01 0.967E-01
DAV: 9 -0.739930664732E+03 -0.98101E-03 -0.34356E-02 5984 0.422E-01 0.497E-01
DAV: 10 -0.739927977955E+03 0.26868E-02 -0.39129E-02 5792 0.365E-01 0.275E-01
DAV: 11 -0.739927500516E+03 0.47744E-03 -0.21940E-02 5824 0.187E-01 0.153E-01
DAV: 12 -0.739927202182E+03 0.29833E-03 -0.17634E-03 5808 0.817E-02 0.498E-02
DAV: 13 -0.739927194345E+03 0.78369E-05 -0.22381E-04 6080 0.360E-02 0.302E-02
DAV: 14 -0.739927191017E+03 0.33277E-05 -0.73196E-05 5984 0.251E-02
651 T= 414. E= -.73420231E+03 F= -.73992719E+03 E0= -.73993523E+03 EK= 0.57249E+01 SP= 0.00E+00 SK= 0.00E+00
652 T= 407. E= -.73326758E+03 F= -.73890082E+03 E0= -.73890082E+03 EK= 0.56332E+01 SP= 0.00E+00 SK= 0.00E+00
653 T= 402. E= -.73320268E+03 F= -.73876111E+03 E0= -.73876111E+03 EK= 0.55584E+01 SP= 0.00E+00 SK= 0.00E+00
654 T= 417. E= -.73331453E+03 F= -.73907853E+03 E0= -.73907853E+03 EK= 0.57640E+01 SP= 0.00E+00 SK= 0.00E+00
655 T= 412. E= -.73350600E+03 F= -.73921097E+03 E0= -.73921097E+03 EK= 0.57050E+01 SP= 0.00E+00 SK= 0.00E+00
656 T= 392. E= -.73395990E+03 F= -.73938020E+03 E0= -.73938020E+03 EK= 0.54203E+01 SP= 0.00E+00 SK= 0.00E+00
657 T= 383. E= -.73409086E+03 F= -.73938700E+03 E0= -.73938700E+03 EK= 0.52961E+01 SP= 0.00E+00 SK= 0.00E+00
658 T= 397. E= -.73409388E+03 F= -.73958605E+03 E0= -.73958605E+03 EK= 0.54922E+01 SP= 0.00E+00 SK= 0.00E+00
659 T= 376. E= -.73444279E+03 F= -.73963734E+03 E0= -.73963734E+03 EK= 0.51945E+01 SP= 0.00E+00 SK= 0.00E+00
660 T= 392. E= -.73462258E+03 F= -.74003887E+03 E0= -.74003887E+03 EK= 0.54163E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726978094240E+03 0.12949E+02 -0.45155E+03 5120 0.142E+02
DAV: 2 -0.743592691695E+03 -0.16615E+02 -0.16607E+02 6016 0.238E+01
DAV: 3 -0.743752504385E+03 -0.15981E+00 -0.15979E+00 6016 0.245E+00
DAV: 4 -0.743756372432E+03 -0.38680E-02 -0.38677E-02 6016 0.334E-01 0.111E+01
DAV: 5 -0.741216823448E+03 0.25395E+01 -0.32534E+00 6144 0.543E+00 0.585E+00
DAV: 6 -0.740749786846E+03 0.46704E+00 -0.34781E+00 5968 0.463E+00 0.190E+00
DAV: 7 -0.740771075007E+03 -0.21288E-01 -0.63244E-01 5984 0.198E+00 0.138E+00
DAV: 8 -0.740772384050E+03 -0.13090E-02 -0.77275E-02 5904 0.657E-01 0.555E-01
DAV: 9 -0.740769735623E+03 0.26484E-02 -0.11234E-02 6000 0.261E-01 0.285E-01
DAV: 10 -0.740769246161E+03 0.48946E-03 -0.33681E-03 6016 0.192E-01 0.791E-02
DAV: 11 -0.740769321311E+03 -0.75150E-04 -0.21513E-03 5920 0.107E-01 0.655E-02
DAV: 12 -0.740769311581E+03 0.97299E-05 -0.17288E-04 6016 0.277E-02 0.484E-02
DAV: 13 -0.740769298118E+03 0.13463E-04 -0.11072E-04 5856 0.267E-02 0.217E-02
DAV: 14 -0.740769299309E+03 -0.11905E-05 -0.30591E-05 4752 0.166E-02
661 T= 407. E= -.73513410E+03 F= -.74076930E+03 E0= -.74077319E+03 EK= 0.56352E+01 SP= 0.00E+00 SK= 0.00E+00
662 T= 393. E= -.73422909E+03 F= -.73966555E+03 E0= -.73966555E+03 EK= 0.54365E+01 SP= 0.00E+00 SK= 0.00E+00
663 T= 365. E= -.73417082E+03 F= -.73921550E+03 E0= -.73921550E+03 EK= 0.50447E+01 SP= 0.00E+00 SK= 0.00E+00
664 T= 362. E= -.73409977E+03 F= -.73910350E+03 E0= -.73910350E+03 EK= 0.50037E+01 SP= 0.00E+00 SK= 0.00E+00
665 T= 360. E= -.73413231E+03 F= -.73910782E+03 E0= -.73910782E+03 EK= 0.49755E+01 SP= 0.00E+00 SK= 0.00E+00
666 T= 358. E= -.73397105E+03 F= -.73891793E+03 E0= -.73891793E+03 EK= 0.49469E+01 SP= 0.00E+00 SK= 0.00E+00
667 T= 367. E= -.73398433E+03 F= -.73905506E+03 E0= -.73905506E+03 EK= 0.50707E+01 SP= 0.00E+00 SK= 0.00E+00
668 T= 380. E= -.73405440E+03 F= -.73931358E+03 E0= -.73931358E+03 EK= 0.52592E+01 SP= 0.00E+00 SK= 0.00E+00
669 T= 400. E= -.73392183E+03 F= -.73945903E+03 E0= -.73945903E+03 EK= 0.55372E+01 SP= 0.00E+00 SK= 0.00E+00
670 T= 406. E= -.73429204E+03 F= -.73990138E+03 E0= -.73990138E+03 EK= 0.56093E+01 SP= 0.00E+00 SK= 0.00E+00
671 T= 409. E= -.73452071E+03 F= -.74017105E+03 E0= -.74017105E+03 EK= 0.56503E+01 SP= 0.00E+00 SK= 0.00E+00
672 T= 415. E= -.73458826E+03 F= -.74032818E+03 E0= -.74032818E+03 EK= 0.57399E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725720373320E+03 0.15049E+02 -0.49352E+03 5120 0.148E+02
DAV: 2 -0.743727455745E+03 -0.18007E+02 -0.18000E+02 6016 0.248E+01
DAV: 3 -0.743898604431E+03 -0.17115E+00 -0.17112E+00 6016 0.252E+00
DAV: 4 -0.743902941207E+03 -0.43368E-02 -0.43363E-02 6016 0.346E-01 0.107E+01
DAV: 5 -0.741457388556E+03 0.24456E+01 -0.27838E+00 6272 0.528E+00 0.572E+00
DAV: 6 -0.740973239890E+03 0.48415E+00 -0.36598E+00 5920 0.481E+00 0.175E+00
DAV: 7 -0.740994422961E+03 -0.21183E-01 -0.66172E-01 5888 0.200E+00 0.134E+00
DAV: 8 -0.740994862100E+03 -0.43914E-03 -0.75295E-02 5984 0.602E-01 0.612E-01
DAV: 9 -0.740993279182E+03 0.15829E-02 -0.95911E-03 6000 0.251E-01 0.311E-01
DAV: 10 -0.740992432758E+03 0.84642E-03 -0.39421E-03 6016 0.206E-01 0.751E-02
DAV: 11 -0.740992523273E+03 -0.90515E-04 -0.18962E-03 5984 0.984E-02 0.573E-02
DAV: 12 -0.740992521765E+03 0.15076E-05 -0.12476E-04 5984 0.235E-02 0.405E-02
DAV: 13 -0.740992518187E+03 0.35779E-05 -0.67454E-05 5456 0.216E-02
673 T= 400. E= -.73546494E+03 F= -.74099252E+03 E0= -.74099793E+03 EK= 0.55276E+01 SP= 0.00E+00 SK= 0.00E+00
674 T= 400. E= -.73492468E+03 F= -.74045608E+03 E0= -.74045608E+03 EK= 0.55314E+01 SP= 0.00E+00 SK= 0.00E+00
675 T= 405. E= -.73497947E+03 F= -.74057770E+03 E0= -.74057770E+03 EK= 0.55982E+01 SP= 0.00E+00 SK= 0.00E+00
676 T= 401. E= -.73492137E+03 F= -.74046221E+03 E0= -.74046221E+03 EK= 0.55408E+01 SP= 0.00E+00 SK= 0.00E+00
677 T= 399. E= -.73500609E+03 F= -.74052040E+03 E0= -.74052040E+03 EK= 0.55143E+01 SP= 0.00E+00 SK= 0.00E+00
678 T= 367. E= -.73520793E+03 F= -.74028535E+03 E0= -.74028535E+03 EK= 0.50774E+01 SP= 0.00E+00 SK= 0.00E+00
679 T= 354. E= -.73524227E+03 F= -.74013171E+03 E0= -.74013171E+03 EK= 0.48894E+01 SP= 0.00E+00 SK= 0.00E+00
680 T= 356. E= -.73519460E+03 F= -.74011676E+03 E0= -.74011676E+03 EK= 0.49222E+01 SP= 0.00E+00 SK= 0.00E+00
681 T= 355. E= -.73524140E+03 F= -.74015110E+03 E0= -.74015110E+03 EK= 0.49097E+01 SP= 0.00E+00 SK= 0.00E+00
682 T= 361. E= -.73536593E+03 F= -.74035306E+03 E0= -.74035306E+03 EK= 0.49871E+01 SP= 0.00E+00 SK= 0.00E+00
683 T= 365. E= -.73542446E+03 F= -.74047479E+03 E0= -.74047479E+03 EK= 0.50503E+01 SP= 0.00E+00 SK= 0.00E+00
684 T= 355. E= -.73548249E+03 F= -.74038967E+03 E0= -.74038967E+03 EK= 0.49072E+01 SP= 0.00E+00 SK= 0.00E+00
685 T= 334. E= -.73582316E+03 F= -.74044327E+03 E0= -.74044327E+03 EK= 0.46201E+01 SP= 0.00E+00 SK= 0.00E+00
686 T= 348. E= -.73584677E+03 F= -.74065823E+03 E0= -.74065823E+03 EK= 0.48115E+01 SP= 0.00E+00 SK= 0.00E+00
687 T= 375. E= -.73580180E+03 F= -.74099347E+03 E0= -.74099347E+03 EK= 0.51917E+01 SP= 0.00E+00 SK= 0.00E+00
688 T= 406. E= -.73561140E+03 F= -.74122279E+03 E0= -.74122279E+03 EK= 0.56114E+01 SP= 0.00E+00 SK= 0.00E+00
689 T= 412. E= -.73548588E+03 F= -.74118440E+03 E0= -.74118440E+03 EK= 0.56985E+01 SP= 0.00E+00 SK= 0.00E+00
690 T= 373. E= -.73581891E+03 F= -.74097609E+03 E0= -.74097609E+03 EK= 0.51572E+01 SP= 0.00E+00 SK= 0.00E+00
691 T= 353. E= -.73590696E+03 F= -.74079013E+03 E0= -.74079013E+03 EK= 0.48832E+01 SP= 0.00E+00 SK= 0.00E+00
692 T= 366. E= -.73571516E+03 F= -.74077883E+03 E0= -.74077883E+03 EK= 0.50637E+01 SP= 0.00E+00 SK= 0.00E+00
693 T= 364. E= -.73553928E+03 F= -.74057725E+03 E0= -.74057725E+03 EK= 0.50380E+01 SP= 0.00E+00 SK= 0.00E+00
694 T= 386. E= -.73523189E+03 F= -.74057159E+03 E0= -.74057159E+03 EK= 0.53397E+01 SP= 0.00E+00 SK= 0.00E+00
695 T= 424. E= -.73472364E+03 F= -.74059272E+03 E0= -.74059272E+03 EK= 0.58691E+01 SP= 0.00E+00 SK= 0.00E+00
696 T= 443. E= -.73438261E+03 F= -.74050779E+03 E0= -.74050779E+03 EK= 0.61252E+01 SP= 0.00E+00 SK= 0.00E+00
697 T= 436. E= -.73450825E+03 F= -.74053425E+03 E0= -.74053425E+03 EK= 0.60260E+01 SP= 0.00E+00 SK= 0.00E+00
698 T= 432. E= -.73445886E+03 F= -.74042760E+03 E0= -.74042760E+03 EK= 0.59687E+01 SP= 0.00E+00 SK= 0.00E+00
699 T= 421. E= -.73422275E+03 F= -.74004955E+03 E0= -.74004955E+03 EK= 0.58268E+01 SP= 0.00E+00 SK= 0.00E+00
700 T= 394. E= -.73455620E+03 F= -.74000912E+03 E0= -.74000912E+03 EK= 0.54529E+01 SP= 0.00E+00 SK= 0.00E+00
701 T= 373. E= -.73469216E+03 F= -.73985736E+03 E0= -.73985736E+03 EK= 0.51652E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.712078526440E+03 0.28914E+02 -0.74514E+03 5120 0.181E+02
DAV: 2 -0.744894882772E+03 -0.32816E+02 -0.32794E+02 5856 0.334E+01
DAV: 3 -0.745257689511E+03 -0.36281E+00 -0.36273E+00 6144 0.367E+00
DAV: 4 -0.745265889247E+03 -0.81997E-02 -0.81988E-02 6016 0.482E-01 0.143E+01
DAV: 5 -0.741494766011E+03 0.37711E+01 -0.44188E+00 6000 0.578E+00 0.752E+00
DAV: 6 -0.740719805814E+03 0.77496E+00 -0.48112E+00 6016 0.515E+00 0.218E+00
DAV: 7 -0.740751221696E+03 -0.31416E-01 -0.82145E-01 5872 0.199E+00 0.174E+00
DAV: 8 -0.740751162804E+03 0.58892E-04 -0.84278E-02 5952 0.639E-01 0.100E+00
DAV: 9 -0.740751920486E+03 -0.75768E-03 -0.18731E-02 5904 0.404E-01 0.550E-01
DAV: 10 -0.740752761147E+03 -0.84066E-03 -0.26158E-02 6224 0.284E-01 0.337E-01
DAV: 11 -0.740750623251E+03 0.21379E-02 -0.82753E-03 5984 0.184E-01 0.107E-01
DAV: 12 -0.740750658501E+03 -0.35250E-04 -0.20328E-03 6000 0.103E-01 0.580E-02
DAV: 13 -0.740750641754E+03 0.16747E-04 -0.16264E-04 6032 0.340E-02 0.340E-02
DAV: 14 -0.740750643102E+03 -0.13488E-05 -0.74700E-05 6016 0.240E-02
702 T= 383. E= -.73544994E+03 F= -.74075064E+03 E0= -.74076231E+03 EK= 0.53007E+01 SP= 0.00E+00 SK= 0.00E+00
703 T= 402. E= -.73465220E+03 F= -.74020918E+03 E0= -.74020918E+03 EK= 0.55570E+01 SP= 0.00E+00 SK= 0.00E+00
704 T= 394. E= -.73478165E+03 F= -.74023161E+03 E0= -.74023161E+03 EK= 0.54500E+01 SP= 0.00E+00 SK= 0.00E+00
705 T= 394. E= -.73459541E+03 F= -.74004498E+03 E0= -.74004498E+03 EK= 0.54496E+01 SP= 0.00E+00 SK= 0.00E+00
706 T= 409. E= -.73418985E+03 F= -.73985112E+03 E0= -.73985112E+03 EK= 0.56613E+01 SP= 0.00E+00 SK= 0.00E+00
707 T= 400. E= -.73410655E+03 F= -.73963419E+03 E0= -.73963419E+03 EK= 0.55276E+01 SP= 0.00E+00 SK= 0.00E+00
708 T= 396. E= -.73425018E+03 F= -.73972597E+03 E0= -.73972597E+03 EK= 0.54758E+01 SP= 0.00E+00 SK= 0.00E+00
709 T= 411. E= -.73421477E+03 F= -.73989460E+03 E0= -.73989460E+03 EK= 0.56798E+01 SP= 0.00E+00 SK= 0.00E+00
710 T= 394. E= -.73418003E+03 F= -.73963381E+03 E0= -.73963381E+03 EK= 0.54538E+01 SP= 0.00E+00 SK= 0.00E+00
711 T= 373. E= -.73427396E+03 F= -.73943292E+03 E0= -.73943292E+03 EK= 0.51590E+01 SP= 0.00E+00 SK= 0.00E+00
712 T= 380. E= -.73425310E+03 F= -.73950436E+03 E0= -.73950436E+03 EK= 0.52513E+01 SP= 0.00E+00 SK= 0.00E+00
713 T= 391. E= -.73414088E+03 F= -.73954464E+03 E0= -.73954464E+03 EK= 0.54038E+01 SP= 0.00E+00 SK= 0.00E+00
714 T= 397. E= -.73411859E+03 F= -.73961259E+03 E0= -.73961259E+03 EK= 0.54940E+01 SP= 0.00E+00 SK= 0.00E+00
715 T= 382. E= -.73402900E+03 F= -.73931533E+03 E0= -.73931533E+03 EK= 0.52863E+01 SP= 0.00E+00 SK= 0.00E+00
716 T= 366. E= -.73404049E+03 F= -.73910239E+03 E0= -.73910239E+03 EK= 0.50619E+01 SP= 0.00E+00 SK= 0.00E+00
717 T= 360. E= -.73399301E+03 F= -.73897679E+03 E0= -.73897679E+03 EK= 0.49838E+01 SP= 0.00E+00 SK= 0.00E+00
718 T= 385. E= -.73377724E+03 F= -.73910147E+03 E0= -.73910147E+03 EK= 0.53242E+01 SP= 0.00E+00 SK= 0.00E+00
719 T= 394. E= -.73377750E+03 F= -.73922981E+03 E0= -.73922981E+03 EK= 0.54523E+01 SP= 0.00E+00 SK= 0.00E+00
720 T= 398. E= -.73363189E+03 F= -.73913981E+03 E0= -.73913981E+03 EK= 0.55079E+01 SP= 0.00E+00 SK= 0.00E+00
721 T= 416. E= -.73349661E+03 F= -.73925645E+03 E0= -.73925645E+03 EK= 0.57598E+01 SP= 0.00E+00 SK= 0.00E+00
722 T= 398. E= -.73366952E+03 F= -.73917145E+03 E0= -.73917145E+03 EK= 0.55019E+01 SP= 0.00E+00 SK= 0.00E+00
723 T= 413. E= -.73390319E+03 F= -.73961584E+03 E0= -.73961584E+03 EK= 0.57126E+01 SP= 0.00E+00 SK= 0.00E+00
724 T= 419. E= -.73401780E+03 F= -.73981205E+03 E0= -.73981205E+03 EK= 0.57943E+01 SP= 0.00E+00 SK= 0.00E+00
725 T= 419. E= -.73405943E+03 F= -.73985805E+03 E0= -.73985805E+03 EK= 0.57986E+01 SP= 0.00E+00 SK= 0.00E+00
726 T= 439. E= -.73420779E+03 F= -.74027276E+03 E0= -.74027276E+03 EK= 0.60650E+01 SP= 0.00E+00 SK= 0.00E+00
727 T= 450. E= -.73390642E+03 F= -.74013183E+03 E0= -.74013183E+03 EK= 0.62254E+01 SP= 0.00E+00 SK= 0.00E+00
728 T= 478. E= -.73371561E+03 F= -.74032109E+03 E0= -.74032109E+03 EK= 0.66055E+01 SP= 0.00E+00 SK= 0.00E+00
729 T= 449. E= -.73379550E+03 F= -.74000479E+03 E0= -.74000479E+03 EK= 0.62093E+01 SP= 0.00E+00 SK= 0.00E+00
730 T= 421. E= -.73392328E+03 F= -.73975057E+03 E0= -.73975057E+03 EK= 0.58273E+01 SP= 0.00E+00 SK= 0.00E+00
731 T= 402. E= -.73400313E+03 F= -.73956356E+03 E0= -.73956356E+03 EK= 0.55604E+01 SP= 0.00E+00 SK= 0.00E+00
732 T= 365. E= -.73434094E+03 F= -.73938924E+03 E0= -.73938924E+03 EK= 0.50483E+01 SP= 0.00E+00 SK= 0.00E+00
733 T= 351. E= -.73452686E+03 F= -.73937523E+03 E0= -.73937523E+03 EK= 0.48484E+01 SP= 0.00E+00 SK= 0.00E+00
734 T= 383. E= -.73451812E+03 F= -.73981036E+03 E0= -.73981036E+03 EK= 0.52922E+01 SP= 0.00E+00 SK= 0.00E+00
735 T= 396. E= -.73440214E+03 F= -.73987483E+03 E0= -.73987483E+03 EK= 0.54727E+01 SP= 0.00E+00 SK= 0.00E+00
736 T= 426. E= -.73420343E+03 F= -.74009362E+03 E0= -.74009362E+03 EK= 0.58902E+01 SP= 0.00E+00 SK= 0.00E+00
737 T= 432. E= -.73403811E+03 F= -.74001030E+03 E0= -.74001030E+03 EK= 0.59722E+01 SP= 0.00E+00 SK= 0.00E+00
738 T= 431. E= -.73387317E+03 F= -.73983533E+03 E0= -.73983533E+03 EK= 0.59622E+01 SP= 0.00E+00 SK= 0.00E+00
739 T= 425. E= -.73373857E+03 F= -.73961268E+03 E0= -.73961268E+03 EK= 0.58741E+01 SP= 0.00E+00 SK= 0.00E+00
740 T= 416. E= -.73381385E+03 F= -.73956649E+03 E0= -.73956649E+03 EK= 0.57526E+01 SP= 0.00E+00 SK= 0.00E+00
741 T= 398. E= -.73374279E+03 F= -.73924505E+03 E0= -.73924505E+03 EK= 0.55023E+01 SP= 0.00E+00 SK= 0.00E+00
742 T= 393. E= -.73400924E+03 F= -.73944148E+03 E0= -.73944148E+03 EK= 0.54322E+01 SP= 0.00E+00 SK= 0.00E+00
743 T= 392. E= -.73422636E+03 F= -.73964896E+03 E0= -.73964896E+03 EK= 0.54226E+01 SP= 0.00E+00 SK= 0.00E+00
744 T= 381. E= -.73429780E+03 F= -.73956346E+03 E0= -.73956346E+03 EK= 0.52657E+01 SP= 0.00E+00 SK= 0.00E+00
745 T= 401. E= -.73448214E+03 F= -.74003097E+03 E0= -.74003097E+03 EK= 0.55488E+01 SP= 0.00E+00 SK= 0.00E+00
746 T= 383. E= -.73474465E+03 F= -.74003932E+03 E0= -.74003932E+03 EK= 0.52947E+01 SP= 0.00E+00 SK= 0.00E+00
747 T= 379. E= -.73500778E+03 F= -.74024856E+03 E0= -.74024856E+03 EK= 0.52408E+01 SP= 0.00E+00 SK= 0.00E+00
748 T= 390. E= -.73517087E+03 F= -.74056229E+03 E0= -.74056229E+03 EK= 0.53914E+01 SP= 0.00E+00 SK= 0.00E+00
749 T= 391. E= -.73520340E+03 F= -.74061425E+03 E0= -.74061425E+03 EK= 0.54108E+01 SP= 0.00E+00 SK= 0.00E+00
750 T= 398. E= -.73503920E+03 F= -.74054556E+03 E0= -.74054556E+03 EK= 0.55064E+01 SP= 0.00E+00 SK= 0.00E+00
751 T= 398. E= -.73493641E+03 F= -.74044086E+03 E0= -.74044086E+03 EK= 0.55045E+01 SP= 0.00E+00 SK= 0.00E+00
752 T= 382. E= -.73493943E+03 F= -.74021961E+03 E0= -.74021961E+03 EK= 0.52802E+01 SP= 0.00E+00 SK= 0.00E+00
753 T= 393. E= -.73486754E+03 F= -.74030642E+03 E0= -.74030642E+03 EK= 0.54389E+01 SP= 0.00E+00 SK= 0.00E+00
754 T= 378. E= -.73498276E+03 F= -.74020670E+03 E0= -.74020670E+03 EK= 0.52239E+01 SP= 0.00E+00 SK= 0.00E+00
755 T= 346. E= -.73528611E+03 F= -.74006839E+03 E0= -.74006839E+03 EK= 0.47823E+01 SP= 0.00E+00 SK= 0.00E+00
756 T= 346. E= -.73542823E+03 F= -.74021312E+03 E0= -.74021312E+03 EK= 0.47849E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.705156103006E+03 0.35595E+02 -0.88610E+03 5120 0.198E+02
DAV: 2 -0.745487196495E+03 -0.40331E+02 -0.40306E+02 5984 0.371E+01
DAV: 3 -0.745885741866E+03 -0.39855E+00 -0.39846E+00 6016 0.393E+00
DAV: 4 -0.745895096661E+03 -0.93548E-02 -0.93536E-02 6000 0.527E-01 0.148E+01
DAV: 5 -0.741669719155E+03 0.42254E+01 -0.42372E+00 6048 0.606E+00 0.808E+00
DAV: 6 -0.740701005057E+03 0.96871E+00 -0.60011E+00 6016 0.623E+00 0.217E+00
DAV: 7 -0.740761120315E+03 -0.60115E-01 -0.12682E+00 6000 0.254E+00 0.182E+00
DAV: 8 -0.740758711838E+03 0.24085E-02 -0.91845E-02 6000 0.642E-01 0.108E+00
DAV: 9 -0.740755225114E+03 0.34867E-02 -0.25885E-02 6000 0.475E-01 0.521E-01
DAV: 10 -0.740751970705E+03 0.32544E-02 -0.99310E-03 6352 0.359E-01 0.230E-01
DAV: 11 -0.740751160538E+03 0.81017E-03 -0.96742E-03 6000 0.272E-01 0.131E-01
DAV: 12 -0.740750909492E+03 0.25105E-03 -0.16527E-03 5888 0.103E-01 0.822E-02
DAV: 13 -0.740750715201E+03 0.19429E-03 -0.28048E-04 6016 0.575E-02 0.563E-02
DAV: 14 -0.740750580906E+03 0.13430E-03 -0.50709E-04 5632 0.899E-02 0.226E-02
DAV: 15 -0.740750602406E+03 -0.21500E-04 -0.29177E-04 6032 0.349E-02 0.275E-02
DAV: 16 -0.740750601480E+03 0.92648E-06 -0.11307E-05 3456 0.784E-03
757 T= 355. E= -.73583991E+03 F= -.74075060E+03 E0= -.74075465E+03 EK= 0.49107E+01 SP= 0.00E+00 SK= 0.00E+00
758 T= 378. E= -.73505483E+03 F= -.74028275E+03 E0= -.74028275E+03 EK= 0.52279E+01 SP= 0.00E+00 SK= 0.00E+00
759 T= 377. E= -.73504716E+03 F= -.74026426E+03 E0= -.74026426E+03 EK= 0.52171E+01 SP= 0.00E+00 SK= 0.00E+00
760 T= 377. E= -.73494382E+03 F= -.74015501E+03 E0= -.74015501E+03 EK= 0.52112E+01 SP= 0.00E+00 SK= 0.00E+00
761 T= 393. E= -.73478883E+03 F= -.74021954E+03 E0= -.74021954E+03 EK= 0.54307E+01 SP= 0.00E+00 SK= 0.00E+00
762 T= 409. E= -.73478141E+03 F= -.74043733E+03 E0= -.74043733E+03 EK= 0.56559E+01 SP= 0.00E+00 SK= 0.00E+00
763 T= 402. E= -.73475229E+03 F= -.74031578E+03 E0= -.74031578E+03 EK= 0.55635E+01 SP= 0.00E+00 SK= 0.00E+00
764 T= 407. E= -.73471048E+03 F= -.74033907E+03 E0= -.74033907E+03 EK= 0.56286E+01 SP= 0.00E+00 SK= 0.00E+00
765 T= 431. E= -.73459493E+03 F= -.74056144E+03 E0= -.74056144E+03 EK= 0.59665E+01 SP= 0.00E+00 SK= 0.00E+00
766 T= 437. E= -.73426950E+03 F= -.74031030E+03 E0= -.74031030E+03 EK= 0.60408E+01 SP= 0.00E+00 SK= 0.00E+00
767 T= 421. E= -.73434860E+03 F= -.74017626E+03 E0= -.74017626E+03 EK= 0.58277E+01 SP= 0.00E+00 SK= 0.00E+00
768 T= 412. E= -.73448265E+03 F= -.74017482E+03 E0= -.74017482E+03 EK= 0.56922E+01 SP= 0.00E+00 SK= 0.00E+00
769 T= 391. E= -.73450478E+03 F= -.73990733E+03 E0= -.73990733E+03 EK= 0.54026E+01 SP= 0.00E+00 SK= 0.00E+00
770 T= 373. E= -.73463810E+03 F= -.73979931E+03 E0= -.73979931E+03 EK= 0.51612E+01 SP= 0.00E+00 SK= 0.00E+00
771 T= 364. E= -.73482589E+03 F= -.73986593E+03 E0= -.73986593E+03 EK= 0.50400E+01 SP= 0.00E+00 SK= 0.00E+00
772 T= 362. E= -.73484419E+03 F= -.73985732E+03 E0= -.73985732E+03 EK= 0.50131E+01 SP= 0.00E+00 SK= 0.00E+00
773 T= 374. E= -.73470348E+03 F= -.73987861E+03 E0= -.73987861E+03 EK= 0.51751E+01 SP= 0.00E+00 SK= 0.00E+00
774 T= 411. E= -.73484699E+03 F= -.74053646E+03 E0= -.74053646E+03 EK= 0.56895E+01 SP= 0.00E+00 SK= 0.00E+00
775 T= 412. E= -.73462950E+03 F= -.74033186E+03 E0= -.74033186E+03 EK= 0.57024E+01 SP= 0.00E+00 SK= 0.00E+00
776 T= 417. E= -.73457941E+03 F= -.74035214E+03 E0= -.74035214E+03 EK= 0.57727E+01 SP= 0.00E+00 SK= 0.00E+00
777 T= 402. E= -.73462454E+03 F= -.74018064E+03 E0= -.74018064E+03 EK= 0.55561E+01 SP= 0.00E+00 SK= 0.00E+00
778 T= 376. E= -.73436199E+03 F= -.73955924E+03 E0= -.73955924E+03 EK= 0.51973E+01 SP= 0.00E+00 SK= 0.00E+00
779 T= 389. E= -.73417050E+03 F= -.73955603E+03 E0= -.73955603E+03 EK= 0.53855E+01 SP= 0.00E+00 SK= 0.00E+00
780 T= 365. E= -.73414356E+03 F= -.73918998E+03 E0= -.73918998E+03 EK= 0.50464E+01 SP= 0.00E+00 SK= 0.00E+00
781 T= 364. E= -.73399105E+03 F= -.73902709E+03 E0= -.73902709E+03 EK= 0.50360E+01 SP= 0.00E+00 SK= 0.00E+00
782 T= 372. E= -.73396481E+03 F= -.73910867E+03 E0= -.73910867E+03 EK= 0.51439E+01 SP= 0.00E+00 SK= 0.00E+00
783 T= 347. E= -.73404001E+03 F= -.73884337E+03 E0= -.73884337E+03 EK= 0.48034E+01 SP= 0.00E+00 SK= 0.00E+00
784 T= 374. E= -.73410576E+03 F= -.73927916E+03 E0= -.73927916E+03 EK= 0.51734E+01 SP= 0.00E+00 SK= 0.00E+00
785 T= 384. E= -.73389246E+03 F= -.73920050E+03 E0= -.73920050E+03 EK= 0.53080E+01 SP= 0.00E+00 SK= 0.00E+00
786 T= 386. E= -.73389510E+03 F= -.73923418E+03 E0= -.73923418E+03 EK= 0.53391E+01 SP= 0.00E+00 SK= 0.00E+00
787 T= 408. E= -.73425253E+03 F= -.73989014E+03 E0= -.73989014E+03 EK= 0.56376E+01 SP= 0.00E+00 SK= 0.00E+00
788 T= 398. E= -.73419309E+03 F= -.73969956E+03 E0= -.73969956E+03 EK= 0.55065E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714295340859E+03 0.26455E+02 -0.70194E+03 5120 0.175E+02
DAV: 2 -0.744255168581E+03 -0.29960E+02 -0.29943E+02 6016 0.318E+01
DAV: 3 -0.744546710036E+03 -0.29154E+00 -0.29149E+00 6016 0.336E+00
DAV: 4 -0.744553608263E+03 -0.68982E-02 -0.68975E-02 6080 0.445E-01 0.140E+01
DAV: 5 -0.741195386967E+03 0.33582E+01 -0.57140E+00 5888 0.577E+00 0.696E+00
DAV: 6 -0.740675470052E+03 0.51992E+00 -0.28443E+00 6000 0.402E+00 0.273E+00
DAV: 7 -0.740685110697E+03 -0.96406E-02 -0.53061E-01 5904 0.171E+00 0.134E+00
DAV: 8 -0.740685328082E+03 -0.21739E-03 -0.72122E-02 6064 0.625E-01 0.555E-01
DAV: 9 -0.740683359373E+03 0.19687E-02 -0.16419E-02 5984 0.303E-01 0.179E-01
DAV: 10 -0.740683199079E+03 0.16029E-03 -0.31070E-03 6016 0.150E-01 0.792E-02
DAV: 11 -0.740683218900E+03 -0.19821E-04 -0.82238E-04 5968 0.678E-02 0.546E-02
DAV: 12 -0.740683210940E+03 0.79601E-05 -0.12112E-04 6016 0.298E-02 0.228E-02
DAV: 13 -0.740683209788E+03 0.11515E-05 -0.24714E-05 4016 0.152E-02
789 T= 410. E= -.73501677E+03 F= -.74068321E+03 E0= -.74069048E+03 EK= 0.56664E+01 SP= 0.00E+00 SK= 0.00E+00
790 T= 399. E= -.73452031E+03 F= -.74003210E+03 E0= -.74003210E+03 EK= 0.55118E+01 SP= 0.00E+00 SK= 0.00E+00
791 T= 414. E= -.73455017E+03 F= -.74027207E+03 E0= -.74027207E+03 EK= 0.57219E+01 SP= 0.00E+00 SK= 0.00E+00
792 T= 440. E= -.73451814E+03 F= -.74060601E+03 E0= -.74060601E+03 EK= 0.60879E+01 SP= 0.00E+00 SK= 0.00E+00
793 T= 443. E= -.73447660E+03 F= -.74060900E+03 E0= -.74060900E+03 EK= 0.61324E+01 SP= 0.00E+00 SK= 0.00E+00
794 T= 453. E= -.73453162E+03 F= -.74079415E+03 E0= -.74079415E+03 EK= 0.62625E+01 SP= 0.00E+00 SK= 0.00E+00
795 T= 463. E= -.73457409E+03 F= -.74097777E+03 E0= -.74097777E+03 EK= 0.64037E+01 SP= 0.00E+00 SK= 0.00E+00
796 T= 423. E= -.73487600E+03 F= -.74072590E+03 E0= -.74072590E+03 EK= 0.58499E+01 SP= 0.00E+00 SK= 0.00E+00
797 T= 367. E= -.73539605E+03 F= -.74047382E+03 E0= -.74047382E+03 EK= 0.50778E+01 SP= 0.00E+00 SK= 0.00E+00
798 T= 352. E= -.73536503E+03 F= -.74022828E+03 E0= -.74022828E+03 EK= 0.48633E+01 SP= 0.00E+00 SK= 0.00E+00
799 T= 354. E= -.73503870E+03 F= -.73993238E+03 E0= -.73993238E+03 EK= 0.48937E+01 SP= 0.00E+00 SK= 0.00E+00
800 T= 362. E= -.73522391E+03 F= -.74022492E+03 E0= -.74022492E+03 EK= 0.50010E+01 SP= 0.00E+00 SK= 0.00E+00
801 T= 341. E= -.73528604E+03 F= -.73999602E+03 E0= -.73999602E+03 EK= 0.47100E+01 SP= 0.00E+00 SK= 0.00E+00
802 T= 336. E= -.73532417E+03 F= -.73996615E+03 E0= -.73996615E+03 EK= 0.46420E+01 SP= 0.00E+00 SK= 0.00E+00
803 T= 354. E= -.73526014E+03 F= -.74015847E+03 E0= -.74015847E+03 EK= 0.48983E+01 SP= 0.00E+00 SK= 0.00E+00
804 T= 355. E= -.73522752E+03 F= -.74013198E+03 E0= -.74013198E+03 EK= 0.49045E+01 SP= 0.00E+00 SK= 0.00E+00
805 T= 352. E= -.73511758E+03 F= -.73999113E+03 E0= -.73999113E+03 EK= 0.48735E+01 SP= 0.00E+00 SK= 0.00E+00
806 T= 370. E= -.73504314E+03 F= -.74016208E+03 E0= -.74016208E+03 EK= 0.51189E+01 SP= 0.00E+00 SK= 0.00E+00
807 T= 391. E= -.73484941E+03 F= -.74025541E+03 E0= -.74025541E+03 EK= 0.54060E+01 SP= 0.00E+00 SK= 0.00E+00
808 T= 375. E= -.73468862E+03 F= -.73987175E+03 E0= -.73987175E+03 EK= 0.51831E+01 SP= 0.00E+00 SK= 0.00E+00
809 T= 380. E= -.73491225E+03 F= -.74017272E+03 E0= -.74017272E+03 EK= 0.52605E+01 SP= 0.00E+00 SK= 0.00E+00
810 T= 372. E= -.73473272E+03 F= -.73987215E+03 E0= -.73987215E+03 EK= 0.51394E+01 SP= 0.00E+00 SK= 0.00E+00
811 T= 377. E= -.73469036E+03 F= -.73990481E+03 E0= -.73990481E+03 EK= 0.52144E+01 SP= 0.00E+00 SK= 0.00E+00
812 T= 375. E= -.73471481E+03 F= -.73989680E+03 E0= -.73989680E+03 EK= 0.51820E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.712871236641E+03 0.27812E+02 -0.71774E+03 5120 0.177E+02
DAV: 2 -0.743779827262E+03 -0.30909E+02 -0.30892E+02 6000 0.324E+01
DAV: 3 -0.744099733340E+03 -0.31991E+00 -0.31985E+00 6000 0.346E+00
DAV: 4 -0.744107633043E+03 -0.78997E-02 -0.78989E-02 6064 0.470E-01 0.129E+01
DAV: 5 -0.740951095136E+03 0.31565E+01 -0.36175E+00 5952 0.542E+00 0.689E+00
DAV: 6 -0.740305837912E+03 0.64526E+00 -0.40685E+00 6016 0.505E+00 0.203E+00
DAV: 7 -0.740347030827E+03 -0.41193E-01 -0.80675E-01 5984 0.216E+00 0.153E+00
DAV: 8 -0.740347762592E+03 -0.73177E-03 -0.82241E-02 5936 0.654E-01 0.704E-01
DAV: 9 -0.740344587596E+03 0.31750E-02 -0.15116E-02 5984 0.295E-01 0.307E-01
DAV: 10 -0.740344508810E+03 0.78787E-04 -0.31297E-03 6096 0.178E-01 0.859E-02
DAV: 11 -0.740344561657E+03 -0.52847E-04 -0.20291E-03 6016 0.106E-01 0.612E-02
DAV: 12 -0.740344553174E+03 0.84830E-05 -0.18074E-04 6016 0.286E-02 0.424E-02
DAV: 13 -0.740344547015E+03 0.61590E-05 -0.98715E-05 5824 0.254E-02
813 T= 373. E= -.73518059E+03 F= -.74034455E+03 E0= -.74034846E+03 EK= 0.51640E+01 SP= 0.00E+00 SK= 0.00E+00
814 T= 374. E= -.73455285E+03 F= -.73971981E+03 E0= -.73971981E+03 EK= 0.51670E+01 SP= 0.00E+00 SK= 0.00E+00
815 T= 386. E= -.73457973E+03 F= -.73991750E+03 E0= -.73991750E+03 EK= 0.53378E+01 SP= 0.00E+00 SK= 0.00E+00
816 T= 432. E= -.73414102E+03 F= -.74012002E+03 E0= -.74012002E+03 EK= 0.59790E+01 SP= 0.00E+00 SK= 0.00E+00
817 T= 477. E= -.73364642E+03 F= -.74024563E+03 E0= -.74024563E+03 EK= 0.65992E+01 SP= 0.00E+00 SK= 0.00E+00
818 T= 498. E= -.73350934E+03 F= -.74040360E+03 E0= -.74040360E+03 EK= 0.68943E+01 SP= 0.00E+00 SK= 0.00E+00
819 T= 507. E= -.73337619E+03 F= -.74038922E+03 E0= -.74038922E+03 EK= 0.70130E+01 SP= 0.00E+00 SK= 0.00E+00
820 T= 491. E= -.73358490E+03 F= -.74037893E+03 E0= -.74037893E+03 EK= 0.67940E+01 SP= 0.00E+00 SK= 0.00E+00
821 T= 449. E= -.73384588E+03 F= -.74005948E+03 E0= -.74005948E+03 EK= 0.62136E+01 SP= 0.00E+00 SK= 0.00E+00
822 T= 422. E= -.73395259E+03 F= -.73978770E+03 E0= -.73978770E+03 EK= 0.58351E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721972243793E+03 0.18372E+02 -0.55900E+03 5120 0.158E+02
DAV: 2 -0.743822521141E+03 -0.21850E+02 -0.21841E+02 6016 0.273E+01
DAV: 3 -0.744026904523E+03 -0.20438E+00 -0.20435E+00 6016 0.280E+00
DAV: 4 -0.744032017849E+03 -0.51133E-02 -0.51128E-02 6096 0.381E-01 0.129E+01
DAV: 5 -0.740921024653E+03 0.31110E+01 -0.33674E+00 6000 0.554E+00 0.690E+00
DAV: 6 -0.740275620354E+03 0.64540E+00 -0.47196E+00 5952 0.561E+00 0.189E+00
DAV: 7 -0.740326884810E+03 -0.51264E-01 -0.96305E-01 5936 0.216E+00 0.178E+00
DAV: 8 -0.740324415748E+03 0.24691E-02 -0.65267E-02 5952 0.563E-01 0.102E+00
DAV: 9 -0.740321154180E+03 0.32616E-02 -0.24406E-02 5904 0.388E-01 0.427E-01
DAV: 10 -0.740319925600E+03 0.12286E-02 -0.70078E-03 6096 0.268E-01 0.145E-01
DAV: 11 -0.740319680565E+03 0.24504E-03 -0.40445E-03 5888 0.162E-01 0.956E-02
DAV: 12 -0.740319422936E+03 0.25763E-03 -0.58066E-04 5904 0.650E-02 0.822E-02
DAV: 13 -0.740319343209E+03 0.79727E-04 -0.10649E-04 5920 0.244E-02 0.846E-02
DAV: 14 -0.740319341098E+03 0.21110E-05 -0.44934E-06 3328 0.425E-03
823 T= 428. E= -.73439583E+03 F= -.74031934E+03 E0= -.74033218E+03 EK= 0.59235E+01 SP= 0.00E+00 SK= 0.00E+00
824 T= 431. E= -.73380349E+03 F= -.73976403E+03 E0= -.73976403E+03 EK= 0.59605E+01 SP= 0.00E+00 SK= 0.00E+00
825 T= 452. E= -.73396524E+03 F= -.74021966E+03 E0= -.74021966E+03 EK= 0.62544E+01 SP= 0.00E+00 SK= 0.00E+00
826 T= 443. E= -.73376719E+03 F= -.73989832E+03 E0= -.73989832E+03 EK= 0.61311E+01 SP= 0.00E+00 SK= 0.00E+00
827 T= 412. E= -.73383971E+03 F= -.73954023E+03 E0= -.73954023E+03 EK= 0.57005E+01 SP= 0.00E+00 SK= 0.00E+00
828 T= 402. E= -.73410532E+03 F= -.73965909E+03 E0= -.73965909E+03 EK= 0.55538E+01 SP= 0.00E+00 SK= 0.00E+00
829 T= 389. E= -.73410780E+03 F= -.73948475E+03 E0= -.73948475E+03 EK= 0.53769E+01 SP= 0.00E+00 SK= 0.00E+00
830 T= 382. E= -.73432986E+03 F= -.73961973E+03 E0= -.73961973E+03 EK= 0.52899E+01 SP= 0.00E+00 SK= 0.00E+00
831 T= 378. E= -.73456334E+03 F= -.73979047E+03 E0= -.73979047E+03 EK= 0.52271E+01 SP= 0.00E+00 SK= 0.00E+00
832 T= 396. E= -.73453497E+03 F= -.74001762E+03 E0= -.74001762E+03 EK= 0.54827E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725722976978E+03 0.14596E+02 -0.48626E+03 5120 0.147E+02
DAV: 2 -0.743780790337E+03 -0.18058E+02 -0.18050E+02 6000 0.247E+01
DAV: 3 -0.743949257452E+03 -0.16847E+00 -0.16844E+00 6016 0.254E+00
DAV: 4 -0.743953469135E+03 -0.42117E-02 -0.42112E-02 6000 0.346E-01 0.113E+01
DAV: 5 -0.741270408342E+03 0.26831E+01 -0.29674E+00 6096 0.505E+00 0.608E+00
DAV: 6 -0.740715329098E+03 0.55508E+00 -0.40264E+00 5968 0.507E+00 0.162E+00
DAV: 7 -0.740758487482E+03 -0.43158E-01 -0.79971E-01 5888 0.199E+00 0.151E+00
DAV: 8 -0.740758702686E+03 -0.21520E-03 -0.53975E-02 5952 0.516E-01 0.812E-01
DAV: 9 -0.740756176696E+03 0.25260E-02 -0.15318E-02 5920 0.309E-01 0.322E-01
DAV: 10 -0.740755711854E+03 0.46484E-03 -0.63175E-03 6032 0.242E-01 0.116E-01
DAV: 11 -0.740755678055E+03 0.33800E-04 -0.31856E-03 5920 0.147E-01 0.553E-02
DAV: 12 -0.740755667740E+03 0.10314E-04 -0.46293E-04 5936 0.493E-02 0.301E-02
DAV: 13 -0.740755671100E+03 -0.33599E-05 -0.11775E-04 6016 0.279E-02 0.242E-02
DAV: 14 -0.740755668137E+03 0.29630E-05 -0.16739E-05 3728 0.163E-02
833 T= 425. E= -.73487774E+03 F= -.74075567E+03 E0= -.74075958E+03 EK= 0.58779E+01 SP= 0.00E+00 SK= 0.00E+00
834 T= 421. E= -.73433794E+03 F= -.74016256E+03 E0= -.74016256E+03 EK= 0.58246E+01 SP= 0.00E+00 SK= 0.00E+00
835 T= 390. E= -.73474385E+03 F= -.74014475E+03 E0= -.74014475E+03 EK= 0.54009E+01 SP= 0.00E+00 SK= 0.00E+00
836 T= 372. E= -.73485384E+03 F= -.73999620E+03 E0= -.73999620E+03 EK= 0.51424E+01 SP= 0.00E+00 SK= 0.00E+00
837 T= 368. E= -.73475265E+03 F= -.73984346E+03 E0= -.73984346E+03 EK= 0.50908E+01 SP= 0.00E+00 SK= 0.00E+00
838 T= 380. E= -.73477968E+03 F= -.74002934E+03 E0= -.74002934E+03 EK= 0.52497E+01 SP= 0.00E+00 SK= 0.00E+00
839 T= 374. E= -.73500649E+03 F= -.74017731E+03 E0= -.74017731E+03 EK= 0.51708E+01 SP= 0.00E+00 SK= 0.00E+00
840 T= 373. E= -.73513504E+03 F= -.74029308E+03 E0= -.74029308E+03 EK= 0.51580E+01 SP= 0.00E+00 SK= 0.00E+00
841 T= 382. E= -.73506617E+03 F= -.74034744E+03 E0= -.74034744E+03 EK= 0.52813E+01 SP= 0.00E+00 SK= 0.00E+00
842 T= 386. E= -.73500088E+03 F= -.74033420E+03 E0= -.74033420E+03 EK= 0.53333E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727020060567E+03 0.13736E+02 -0.45630E+03 5120 0.142E+02
DAV: 2 -0.743947775548E+03 -0.16928E+02 -0.16921E+02 6016 0.240E+01
DAV: 3 -0.744105790433E+03 -0.15801E+00 -0.15799E+00 6016 0.246E+00
DAV: 4 -0.744109741217E+03 -0.39508E-02 -0.39504E-02 6032 0.334E-01 0.112E+01
DAV: 5 -0.741496113663E+03 0.26136E+01 -0.29737E+00 6288 0.549E+00 0.597E+00
DAV: 6 -0.740953617565E+03 0.54250E+00 -0.37759E+00 5904 0.504E+00 0.177E+00
DAV: 7 -0.740981934428E+03 -0.28317E-01 -0.77841E-01 5888 0.214E+00 0.135E+00
DAV: 8 -0.740979798960E+03 0.21355E-02 -0.80165E-02 5936 0.621E-01 0.721E-01
DAV: 9 -0.740979804626E+03 -0.56663E-05 -0.25252E-02 5888 0.421E-01 0.442E-01
DAV: 10 -0.740977441469E+03 0.23632E-02 -0.89781E-03 5936 0.260E-01 0.161E-01
DAV: 11 -0.740977346346E+03 0.95123E-04 -0.52344E-03 5936 0.178E-01 0.825E-02
DAV: 12 -0.740977287692E+03 0.58653E-04 -0.13386E-03 5888 0.968E-02 0.438E-02
DAV: 13 -0.740977288460E+03 -0.76771E-06 -0.18809E-04 6016 0.317E-02 0.230E-02
DAV: 14 -0.740977291141E+03 -0.26803E-05 -0.50849E-05 5376 0.174E-02
843 T= 390. E= -.73557634E+03 F= -.74097729E+03 E0= -.74098934E+03 EK= 0.54010E+01 SP= 0.00E+00 SK= 0.00E+00
844 T= 395. E= -.73531787E+03 F= -.74078194E+03 E0= -.74078194E+03 EK= 0.54641E+01 SP= 0.00E+00 SK= 0.00E+00
845 T= 384. E= -.73526200E+03 F= -.74056797E+03 E0= -.74056797E+03 EK= 0.53060E+01 SP= 0.00E+00 SK= 0.00E+00
846 T= 363. E= -.73553840E+03 F= -.74055888E+03 E0= -.74055888E+03 EK= 0.50205E+01 SP= 0.00E+00 SK= 0.00E+00
847 T= 365. E= -.73543072E+03 F= -.74047596E+03 E0= -.74047596E+03 EK= 0.50452E+01 SP= 0.00E+00 SK= 0.00E+00
848 T= 379. E= -.73539205E+03 F= -.74063538E+03 E0= -.74063538E+03 EK= 0.52433E+01 SP= 0.00E+00 SK= 0.00E+00
849 T= 386. E= -.73522467E+03 F= -.74055963E+03 E0= -.74055963E+03 EK= 0.53350E+01 SP= 0.00E+00 SK= 0.00E+00
850 T= 374. E= -.73519071E+03 F= -.74036300E+03 E0= -.74036300E+03 EK= 0.51723E+01 SP= 0.00E+00 SK= 0.00E+00
851 T= 363. E= -.73526502E+03 F= -.74028964E+03 E0= -.74028964E+03 EK= 0.50246E+01 SP= 0.00E+00 SK= 0.00E+00
852 T= 383. E= -.73500844E+03 F= -.74030976E+03 E0= -.74030976E+03 EK= 0.53013E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725506078005E+03 0.15471E+02 -0.48522E+03 5120 0.147E+02
DAV: 2 -0.744062692729E+03 -0.18557E+02 -0.18549E+02 6016 0.252E+01
DAV: 3 -0.744234951256E+03 -0.17226E+00 -0.17224E+00 6016 0.258E+00
DAV: 4 -0.744239140502E+03 -0.41892E-02 -0.41889E-02 6016 0.346E-01 0.115E+01
DAV: 5 -0.741471670542E+03 0.27675E+01 -0.33497E+00 6112 0.522E+00 0.611E+00
DAV: 6 -0.740872661979E+03 0.59901E+00 -0.39054E+00 5968 0.503E+00 0.180E+00
DAV: 7 -0.740920908753E+03 -0.48247E-01 -0.91126E-01 5968 0.187E+00 0.174E+00
DAV: 8 -0.740910009869E+03 0.10899E-01 -0.73003E-02 5920 0.615E-01 0.116E+00
DAV: 9 -0.740909850908E+03 0.15896E-03 -0.63930E-02 5904 0.485E-01 0.737E-01
DAV: 10 -0.740907056828E+03 0.27941E-02 -0.45455E-02 6176 0.320E-01 0.311E-01
DAV: 11 -0.740905437288E+03 0.16195E-02 -0.17665E-02 6064 0.295E-01 0.175E-01
DAV: 12 -0.740905231241E+03 0.20605E-03 -0.62379E-03 5808 0.136E-01 0.831E-02
DAV: 13 -0.740905211039E+03 0.20202E-04 -0.47483E-04 6016 0.523E-02 0.507E-02
DAV: 14 -0.740905201028E+03 0.10010E-04 -0.40521E-04 5920 0.445E-02 0.328E-02
DAV: 15 -0.740905190519E+03 0.10509E-04 -0.77772E-05 5472 0.284E-02 0.104E-02
DAV: 16 -0.740905191422E+03 -0.90320E-06 -0.30121E-05 4368 0.131E-02
853 T= 440. E= -.73482066E+03 F= -.74090519E+03 E0= -.74091347E+03 EK= 0.60845E+01 SP= 0.00E+00 SK= 0.00E+00
854 T= 426. E= -.73459327E+03 F= -.74048822E+03 E0= -.74048822E+03 EK= 0.58950E+01 SP= 0.00E+00 SK= 0.00E+00
855 T= 381. E= -.73510421E+03 F= -.74037902E+03 E0= -.74037902E+03 EK= 0.52748E+01 SP= 0.00E+00 SK= 0.00E+00
856 T= 374. E= -.73512204E+03 F= -.74029316E+03 E0= -.74029316E+03 EK= 0.51711E+01 SP= 0.00E+00 SK= 0.00E+00
857 T= 371. E= -.73489696E+03 F= -.74003054E+03 E0= -.74003054E+03 EK= 0.51336E+01 SP= 0.00E+00 SK= 0.00E+00
858 T= 377. E= -.73482836E+03 F= -.74003692E+03 E0= -.74003692E+03 EK= 0.52086E+01 SP= 0.00E+00 SK= 0.00E+00
859 T= 381. E= -.73504122E+03 F= -.74031064E+03 E0= -.74031064E+03 EK= 0.52694E+01 SP= 0.00E+00 SK= 0.00E+00
860 T= 364. E= -.73538452E+03 F= -.74041502E+03 E0= -.74041502E+03 EK= 0.50305E+01 SP= 0.00E+00 SK= 0.00E+00
861 T= 384. E= -.73519223E+03 F= -.74050237E+03 E0= -.74050237E+03 EK= 0.53101E+01 SP= 0.00E+00 SK= 0.00E+00
862 T= 397. E= -.73506029E+03 F= -.74055195E+03 E0= -.74055195E+03 EK= 0.54917E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728096306833E+03 0.12809E+02 -0.42345E+03 5120 0.137E+02
DAV: 2 -0.743273439099E+03 -0.15177E+02 -0.15172E+02 6016 0.227E+01
DAV: 3 -0.743410677199E+03 -0.13724E+00 -0.13722E+00 6016 0.229E+00
DAV: 4 -0.743414085731E+03 -0.34085E-02 -0.34082E-02 6016 0.310E-01 0.111E+01
DAV: 5 -0.740986475044E+03 0.24276E+01 -0.26460E+00 6000 0.471E+00 0.596E+00
DAV: 6 -0.740440722618E+03 0.54575E+00 -0.34406E+00 6000 0.475E+00 0.157E+00
DAV: 7 -0.740483664109E+03 -0.42941E-01 -0.75026E-01 5920 0.195E+00 0.148E+00
DAV: 8 -0.740481444512E+03 0.22196E-02 -0.49709E-02 5952 0.494E-01 0.942E-01
DAV: 9 -0.740480021992E+03 0.14225E-02 -0.28155E-02 5760 0.421E-01 0.462E-01
DAV: 10 -0.740478047418E+03 0.19746E-02 -0.95262E-03 6544 0.327E-01 0.167E-01
DAV: 11 -0.740477971533E+03 0.75885E-04 -0.49296E-03 5936 0.169E-01 0.721E-02
DAV: 12 -0.740477984821E+03 -0.13289E-04 -0.76316E-04 5984 0.622E-02 0.445E-02
DAV: 13 -0.740477978793E+03 0.60289E-05 -0.89442E-05 6000 0.224E-02
863 T= 376. E= -.73528443E+03 F= -.74047798E+03 E0= -.74049032E+03 EK= 0.51935E+01 SP= 0.00E+00 SK= 0.00E+00
864 T= 358. E= -.73497715E+03 F= -.73993094E+03 E0= -.73993094E+03 EK= 0.49538E+01 SP= 0.00E+00 SK= 0.00E+00
865 T= 345. E= -.73512245E+03 F= -.73989002E+03 E0= -.73989002E+03 EK= 0.47676E+01 SP= 0.00E+00 SK= 0.00E+00
866 T= 346. E= -.73505302E+03 F= -.73983228E+03 E0= -.73983228E+03 EK= 0.47793E+01 SP= 0.00E+00 SK= 0.00E+00
867 T= 354. E= -.73512616E+03 F= -.74002656E+03 E0= -.74002656E+03 EK= 0.49004E+01 SP= 0.00E+00 SK= 0.00E+00
868 T= 366. E= -.73537585E+03 F= -.74043391E+03 E0= -.74043391E+03 EK= 0.50581E+01 SP= 0.00E+00 SK= 0.00E+00
869 T= 340. E= -.73548213E+03 F= -.74019153E+03 E0= -.74019153E+03 EK= 0.47094E+01 SP= 0.00E+00 SK= 0.00E+00
870 T= 350. E= -.73557686E+03 F= -.74042455E+03 E0= -.74042455E+03 EK= 0.48477E+01 SP= 0.00E+00 SK= 0.00E+00
871 T= 366. E= -.73563464E+03 F= -.74069520E+03 E0= -.74069520E+03 EK= 0.50606E+01 SP= 0.00E+00 SK= 0.00E+00
872 T= 379. E= -.73550571E+03 F= -.74074391E+03 E0= -.74074391E+03 EK= 0.52382E+01 SP= 0.00E+00 SK= 0.00E+00
873 T= 369. E= -.73554641E+03 F= -.74064927E+03 E0= -.74064927E+03 EK= 0.51029E+01 SP= 0.00E+00 SK= 0.00E+00
874 T= 373. E= -.73546986E+03 F= -.74062697E+03 E0= -.74062697E+03 EK= 0.51571E+01 SP= 0.00E+00 SK= 0.00E+00
875 T= 403. E= -.73516580E+03 F= -.74073409E+03 E0= -.74073409E+03 EK= 0.55683E+01 SP= 0.00E+00 SK= 0.00E+00
876 T= 390. E= -.73522338E+03 F= -.74062410E+03 E0= -.74062410E+03 EK= 0.54007E+01 SP= 0.00E+00 SK= 0.00E+00
877 T= 385. E= -.73551133E+03 F= -.74083382E+03 E0= -.74083382E+03 EK= 0.53225E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720413149254E+03 0.20065E+02 -0.61585E+03 5120 0.165E+02
DAV: 2 -0.744674981784E+03 -0.24262E+02 -0.24251E+02 6016 0.287E+01
DAV: 3 -0.744903616564E+03 -0.22863E+00 -0.22860E+00 6016 0.296E+00
DAV: 4 -0.744909093298E+03 -0.54767E-02 -0.54761E-02 6016 0.397E-01 0.120E+01
DAV: 5 -0.741855358783E+03 0.30537E+01 -0.34074E+00 6176 0.557E+00 0.644E+00
DAV: 6 -0.741215897206E+03 0.63946E+00 -0.43560E+00 5984 0.523E+00 0.183E+00
DAV: 7 -0.741259409623E+03 -0.43512E-01 -0.84881E-01 5888 0.217E+00 0.149E+00
DAV: 8 -0.741259570731E+03 -0.16111E-03 -0.70328E-02 5920 0.618E-01 0.739E-01
DAV: 9 -0.741258183639E+03 0.13871E-02 -0.17635E-02 5984 0.341E-01 0.356E-01
DAV: 10 -0.741256898965E+03 0.12847E-02 -0.73700E-03 6448 0.285E-01 0.105E-01
DAV: 11 -0.741256944700E+03 -0.45735E-04 -0.31689E-03 5920 0.138E-01 0.600E-02
DAV: 12 -0.741256958722E+03 -0.14023E-04 -0.36444E-04 5952 0.406E-02 0.400E-02
DAV: 13 -0.741256953815E+03 0.49072E-05 -0.10682E-04 5760 0.288E-02 0.231E-02
DAV: 14 -0.741256954508E+03 -0.69232E-06 -0.20643E-05 4336 0.143E-02
878 T= 388. E= -.73588618E+03 F= -.74125695E+03 E0= -.74126089E+03 EK= 0.53708E+01 SP= 0.00E+00 SK= 0.00E+00
879 T= 410. E= -.73498526E+03 F= -.74065108E+03 E0= -.74065108E+03 EK= 0.56658E+01 SP= 0.00E+00 SK= 0.00E+00
880 T= 413. E= -.73510596E+03 F= -.74082019E+03 E0= -.74082019E+03 EK= 0.57142E+01 SP= 0.00E+00 SK= 0.00E+00
881 T= 399. E= -.73533326E+03 F= -.74085025E+03 E0= -.74085025E+03 EK= 0.55170E+01 SP= 0.00E+00 SK= 0.00E+00
882 T= 396. E= -.73537528E+03 F= -.74085524E+03 E0= -.74085524E+03 EK= 0.54800E+01 SP= 0.00E+00 SK= 0.00E+00
883 T= 406. E= -.73527521E+03 F= -.74089727E+03 E0= -.74089727E+03 EK= 0.56221E+01 SP= 0.00E+00 SK= 0.00E+00
884 T= 388. E= -.73540558E+03 F= -.74077069E+03 E0= -.74077069E+03 EK= 0.53651E+01 SP= 0.00E+00 SK= 0.00E+00
885 T= 378. E= -.73536263E+03 F= -.74058478E+03 E0= -.74058478E+03 EK= 0.52222E+01 SP= 0.00E+00 SK= 0.00E+00
886 T= 392. E= -.73506380E+03 F= -.74048248E+03 E0= -.74048248E+03 EK= 0.54187E+01 SP= 0.00E+00 SK= 0.00E+00
887 T= 378. E= -.73507576E+03 F= -.74030321E+03 E0= -.74030321E+03 EK= 0.52275E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722321549981E+03 0.18935E+02 -0.56881E+03 5248 0.159E+02
DAV: 2 -0.744556327144E+03 -0.22235E+02 -0.22226E+02 6000 0.278E+01
DAV: 3 -0.744765829429E+03 -0.20950E+00 -0.20947E+00 6016 0.283E+00
DAV: 4 -0.744770871884E+03 -0.50425E-02 -0.50420E-02 6032 0.383E-01 0.125E+01
DAV: 5 -0.741581146996E+03 0.31897E+01 -0.34645E+00 6128 0.576E+00 0.671E+00
DAV: 6 -0.740883721936E+03 0.69743E+00 -0.45410E+00 5968 0.562E+00 0.188E+00
DAV: 7 -0.740933665348E+03 -0.49943E-01 -0.95920E-01 5904 0.225E+00 0.153E+00
DAV: 8 -0.740930501888E+03 0.31635E-02 -0.75657E-02 5984 0.616E-01 0.805E-01
DAV: 9 -0.740928481232E+03 0.20207E-02 -0.19929E-02 5968 0.362E-01 0.383E-01
DAV: 10 -0.740927280821E+03 0.12004E-02 -0.60301E-03 6048 0.259E-01 0.115E-01
DAV: 11 -0.740927306804E+03 -0.25984E-04 -0.34797E-03 6016 0.153E-01 0.562E-02
DAV: 12 -0.740927314616E+03 -0.78117E-05 -0.46263E-04 5888 0.466E-02 0.348E-02
DAV: 13 -0.740927311257E+03 0.33588E-05 -0.93197E-05 5968 0.244E-02
888 T= 355. E= -.73601063E+03 F= -.74092731E+03 E0= -.74093130E+03 EK= 0.49167E+01 SP= 0.00E+00 SK= 0.00E+00
889 T= 367. E= -.73496543E+03 F= -.74003587E+03 E0= -.74003587E+03 EK= 0.50704E+01 SP= 0.00E+00 SK= 0.00E+00
890 T= 388. E= -.73465761E+03 F= -.74003002E+03 E0= -.74003002E+03 EK= 0.53724E+01 SP= 0.00E+00 SK= 0.00E+00
891 T= 409. E= -.73449741E+03 F= -.74014738E+03 E0= -.74014738E+03 EK= 0.56500E+01 SP= 0.00E+00 SK= 0.00E+00
892 T= 430. E= -.73454725E+03 F= -.74049431E+03 E0= -.74049431E+03 EK= 0.59471E+01 SP= 0.00E+00 SK= 0.00E+00
893 T= 428. E= -.73480732E+03 F= -.74072399E+03 E0= -.74072399E+03 EK= 0.59167E+01 SP= 0.00E+00 SK= 0.00E+00
894 T= 400. E= -.73481175E+03 F= -.74034702E+03 E0= -.74034702E+03 EK= 0.55353E+01 SP= 0.00E+00 SK= 0.00E+00
895 T= 394. E= -.73480309E+03 F= -.74024861E+03 E0= -.74024861E+03 EK= 0.54455E+01 SP= 0.00E+00 SK= 0.00E+00
896 T= 389. E= -.73479944E+03 F= -.74018489E+03 E0= -.74018489E+03 EK= 0.53855E+01 SP= 0.00E+00 SK= 0.00E+00
897 T= 400. E= -.73462560E+03 F= -.74016015E+03 E0= -.74016015E+03 EK= 0.55346E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727015220675E+03 0.13912E+02 -0.45353E+03 5120 0.142E+02
DAV: 2 -0.744214556707E+03 -0.17199E+02 -0.17192E+02 6016 0.242E+01
DAV: 3 -0.744370981244E+03 -0.15642E+00 -0.15640E+00 6016 0.246E+00
DAV: 4 -0.744374744140E+03 -0.37629E-02 -0.37625E-02 6048 0.327E-01 0.116E+01
DAV: 5 -0.741709024320E+03 0.26657E+01 -0.30082E+00 6144 0.518E+00 0.618E+00
DAV: 6 -0.741166610297E+03 0.54241E+00 -0.39045E+00 5984 0.518E+00 0.168E+00
DAV: 7 -0.741212007213E+03 -0.45397E-01 -0.82462E-01 5888 0.203E+00 0.160E+00
DAV: 8 -0.741211004426E+03 0.10028E-02 -0.54038E-02 5984 0.513E-01 0.892E-01
DAV: 9 -0.741207604772E+03 0.33997E-02 -0.19528E-02 5824 0.339E-01 0.369E-01
DAV: 10 -0.741206903126E+03 0.70165E-03 -0.47796E-03 6224 0.236E-01 0.132E-01
DAV: 11 -0.741206898848E+03 0.42782E-05 -0.42232E-03 5840 0.172E-01 0.679E-02
DAV: 12 -0.741206860835E+03 0.38013E-04 -0.67225E-04 5968 0.602E-02 0.341E-02
DAV: 13 -0.741206855299E+03 0.55366E-05 -0.11472E-04 6016 0.257E-02 0.218E-02
DAV: 14 -0.741206848474E+03 0.68251E-05 -0.24917E-05 4528 0.263E-02
898 T= 420. E= -.73540036E+03 F= -.74120685E+03 E0= -.74121082E+03 EK= 0.58065E+01 SP= 0.00E+00 SK= 0.00E+00
899 T= 415. E= -.73476268E+03 F= -.74049900E+03 E0= -.74049900E+03 EK= 0.57363E+01 SP= 0.00E+00 SK= 0.00E+00
900 T= 421. E= -.73487001E+03 F= -.74069482E+03 E0= -.74069482E+03 EK= 0.58248E+01 SP= 0.00E+00 SK= 0.00E+00
901 T= 405. E= -.73483690E+03 F= -.74044477E+03 E0= -.74044477E+03 EK= 0.56079E+01 SP= 0.00E+00 SK= 0.00E+00
902 T= 390. E= -.73511660E+03 F= -.74051524E+03 E0= -.74051524E+03 EK= 0.53986E+01 SP= 0.00E+00 SK= 0.00E+00
903 T= 392. E= -.73529830E+03 F= -.74072466E+03 E0= -.74072466E+03 EK= 0.54264E+01 SP= 0.00E+00 SK= 0.00E+00
904 T= 360. E= -.73545599E+03 F= -.74043600E+03 E0= -.74043600E+03 EK= 0.49800E+01 SP= 0.00E+00 SK= 0.00E+00
905 T= 364. E= -.73550498E+03 F= -.74054001E+03 E0= -.74054001E+03 EK= 0.50350E+01 SP= 0.00E+00 SK= 0.00E+00
906 T= 374. E= -.73528231E+03 F= -.74045041E+03 E0= -.74045041E+03 EK= 0.51681E+01 SP= 0.00E+00 SK= 0.00E+00
907 T= 352. E= -.73520380E+03 F= -.74007229E+03 E0= -.74007229E+03 EK= 0.48685E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725366847821E+03 0.15840E+02 -0.49393E+03 5120 0.148E+02
DAV: 2 -0.744364809616E+03 -0.18998E+02 -0.18991E+02 6016 0.254E+01
DAV: 3 -0.744539540872E+03 -0.17473E+00 -0.17471E+00 6016 0.259E+00
DAV: 4 -0.744543769357E+03 -0.42285E-02 -0.42281E-02 6032 0.347E-01 0.119E+01
DAV: 5 -0.741602261614E+03 0.29415E+01 -0.34291E+00 6000 0.551E+00 0.626E+00
DAV: 6 -0.740986225336E+03 0.61604E+00 -0.42509E+00 6000 0.541E+00 0.200E+00
DAV: 7 -0.741018685571E+03 -0.32460E-01 -0.88534E-01 6000 0.212E+00 0.183E+00
DAV: 8 -0.741011679078E+03 0.70065E-02 -0.16338E-01 5808 0.728E-01 0.101E+00
DAV: 9 -0.741015800173E+03 -0.41211E-02 -0.25126E-01 5984 0.700E-01 0.727E-01
DAV: 10 -0.741012074408E+03 0.37258E-02 -0.12124E-02 5952 0.340E-01 0.433E-01
DAV: 11 -0.741003589667E+03 0.84847E-02 -0.14218E-02 5904 0.360E-01 0.145E-01
DAV: 12 -0.741003746260E+03 -0.15659E-03 -0.71443E-03 5888 0.157E-01 0.164E-01
DAV: 13 -0.741003592272E+03 0.15399E-03 -0.34264E-03 6000 0.110E-01 0.963E-02
DAV: 14 -0.741003482860E+03 0.10941E-03 -0.10693E-03 5760 0.436E-02 0.405E-02
DAV: 15 -0.741003476495E+03 0.63650E-05 -0.14440E-04 5952 0.359E-02 0.222E-02
DAV: 16 -0.741003503200E+03 -0.26705E-04 -0.37810E-04 5536 0.316E-02 0.461E-02
DAV: 17 -0.741003473399E+03 0.29801E-04 -0.11211E-04 4144 0.141E-02 0.185E-02
DAV: 18 -0.741003471769E+03 0.16299E-05 -0.71836E-06 3072 0.552E-03
908 T= 368. E= -.73590812E+03 F= -.74100347E+03 E0= -.74101149E+03 EK= 0.50954E+01 SP= 0.00E+00 SK= 0.00E+00
909 T= 367. E= -.73550073E+03 F= -.74057820E+03 E0= -.74057820E+03 EK= 0.50775E+01 SP= 0.00E+00 SK= 0.00E+00
910 T= 383. E= -.73529917E+03 F= -.74059236E+03 E0= -.74059236E+03 EK= 0.52932E+01 SP= 0.00E+00 SK= 0.00E+00
911 T= 423. E= -.73495377E+03 F= -.74080418E+03 E0= -.74080418E+03 EK= 0.58504E+01 SP= 0.00E+00 SK= 0.00E+00
912 T= 446. E= -.73442924E+03 F= -.74059111E+03 E0= -.74059111E+03 EK= 0.61619E+01 SP= 0.00E+00 SK= 0.00E+00
913 T= 460. E= -.73431659E+03 F= -.74067537E+03 E0= -.74067537E+03 EK= 0.63588E+01 SP= 0.00E+00 SK= 0.00E+00
914 T= 424. E= -.73447964E+03 F= -.74034442E+03 E0= -.74034442E+03 EK= 0.58648E+01 SP= 0.00E+00 SK= 0.00E+00
915 T= 379. E= -.73463836E+03 F= -.73987751E+03 E0= -.73987751E+03 EK= 0.52391E+01 SP= 0.00E+00 SK= 0.00E+00
916 T= 385. E= -.73439364E+03 F= -.73972526E+03 E0= -.73972526E+03 EK= 0.53316E+01 SP= 0.00E+00 SK= 0.00E+00
917 T= 377. E= -.73423332E+03 F= -.73944690E+03 E0= -.73944690E+03 EK= 0.52136E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724061512892E+03 0.16942E+02 -0.51111E+03 5120 0.150E+02
DAV: 2 -0.743887126308E+03 -0.19826E+02 -0.19816E+02 6016 0.261E+01
DAV: 3 -0.744077161466E+03 -0.19004E+00 -0.19001E+00 6016 0.270E+00
DAV: 4 -0.744081795615E+03 -0.46341E-02 -0.46336E-02 6016 0.363E-01 0.121E+01
DAV: 5 -0.740932394336E+03 0.31494E+01 -0.41133E+00 6032 0.611E+00 0.626E+00
DAV: 6 -0.740329704012E+03 0.60269E+00 -0.40360E+00 6000 0.534E+00 0.216E+00
DAV: 7 -0.740359108990E+03 -0.29405E-01 -0.89282E-01 6016 0.232E+00 0.163E+00
DAV: 8 -0.740355270963E+03 0.38380E-02 -0.10847E-01 5888 0.749E-01 0.720E-01
DAV: 9 -0.740350759002E+03 0.45120E-02 -0.18941E-02 6000 0.319E-01 0.365E-01
DAV: 10 -0.740350097052E+03 0.66195E-03 -0.32291E-03 6112 0.216E-01 0.104E-01
DAV: 11 -0.740350098227E+03 -0.11752E-05 -0.32104E-03 6016 0.154E-01 0.746E-02
DAV: 12 -0.740350088530E+03 0.96977E-05 -0.49383E-04 6000 0.463E-02 0.552E-02
DAV: 13 -0.740350062548E+03 0.25981E-04 -0.94149E-05 5984 0.239E-02 0.252E-02
DAV: 14 -0.740350058205E+03 0.43434E-05 -0.76002E-05 6016 0.277E-02
918 T= 390. E= -.73495470E+03 F= -.74035006E+03 E0= -.74035394E+03 EK= 0.53954E+01 SP= 0.00E+00 SK= 0.00E+00
919 T= 414. E= -.73401211E+03 F= -.73974166E+03 E0= -.73974166E+03 EK= 0.57295E+01 SP= 0.00E+00 SK= 0.00E+00
920 T= 429. E= -.73373849E+03 F= -.73967308E+03 E0= -.73967308E+03 EK= 0.59346E+01 SP= 0.00E+00 SK= 0.00E+00
921 T= 427. E= -.73374280E+03 F= -.73965513E+03 E0= -.73965513E+03 EK= 0.59123E+01 SP= 0.00E+00 SK= 0.00E+00
922 T= 412. E= -.73358385E+03 F= -.73927671E+03 E0= -.73927671E+03 EK= 0.56929E+01 SP= 0.00E+00 SK= 0.00E+00
923 T= 424. E= -.73365301E+03 F= -.73952015E+03 E0= -.73952015E+03 EK= 0.58671E+01 SP= 0.00E+00 SK= 0.00E+00
924 T= 444. E= -.73369090E+03 F= -.73982715E+03 E0= -.73982715E+03 EK= 0.61362E+01 SP= 0.00E+00 SK= 0.00E+00
925 T= 410. E= -.73390748E+03 F= -.73958005E+03 E0= -.73958005E+03 EK= 0.56726E+01 SP= 0.00E+00 SK= 0.00E+00
926 T= 383. E= -.73435593E+03 F= -.73964989E+03 E0= -.73964989E+03 EK= 0.52940E+01 SP= 0.00E+00 SK= 0.00E+00
927 T= 363. E= -.73455690E+03 F= -.73957732E+03 E0= -.73957732E+03 EK= 0.50204E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725161170844E+03 0.15189E+02 -0.47664E+03 5120 0.145E+02
DAV: 2 -0.743333482438E+03 -0.18172E+02 -0.18164E+02 6016 0.248E+01
DAV: 3 -0.743504521807E+03 -0.17104E+00 -0.17101E+00 6000 0.257E+00
DAV: 4 -0.743508824711E+03 -0.43029E-02 -0.43025E-02 6016 0.345E-01 0.118E+01
DAV: 5 -0.740608461966E+03 0.29004E+01 -0.36876E+00 6000 0.545E+00 0.618E+00
DAV: 6 -0.740021940314E+03 0.58652E+00 -0.38156E+00 5952 0.501E+00 0.191E+00
DAV: 7 -0.740060246734E+03 -0.38306E-01 -0.80412E-01 6016 0.211E+00 0.155E+00
DAV: 8 -0.740057974319E+03 0.22724E-02 -0.78743E-02 5888 0.629E-01 0.739E-01
DAV: 9 -0.740053673254E+03 0.43011E-02 -0.19534E-02 5984 0.317E-01 0.328E-01
DAV: 10 -0.740053140623E+03 0.53263E-03 -0.30298E-03 6128 0.211E-01 0.106E-01
DAV: 11 -0.740053173110E+03 -0.32487E-04 -0.36000E-03 6016 0.157E-01 0.754E-02
DAV: 12 -0.740053140064E+03 0.33046E-04 -0.50336E-04 5936 0.481E-02 0.469E-02
DAV: 13 -0.740053119254E+03 0.20811E-04 -0.98476E-05 6016 0.236E-02 0.205E-02
DAV: 14 -0.740053113648E+03 0.56055E-05 -0.49875E-05 5584 0.255E-02
928 T= 355. E= -.73514600E+03 F= -.74005311E+03 E0= -.74005916E+03 EK= 0.49071E+01 SP= 0.00E+00 SK= 0.00E+00
929 T= 394. E= -.73409109E+03 F= -.73953614E+03 E0= -.73953614E+03 EK= 0.54450E+01 SP= 0.00E+00 SK= 0.00E+00
930 T= 422. E= -.73387852E+03 F= -.73971759E+03 E0= -.73971759E+03 EK= 0.58391E+01 SP= 0.00E+00 SK= 0.00E+00
931 T= 391. E= -.73391272E+03 F= -.73932145E+03 E0= -.73932145E+03 EK= 0.54087E+01 SP= 0.00E+00 SK= 0.00E+00
932 T= 397. E= -.73395390E+03 F= -.73944305E+03 E0= -.73944305E+03 EK= 0.54891E+01 SP= 0.00E+00 SK= 0.00E+00
933 T= 412. E= -.73426291E+03 F= -.73995830E+03 E0= -.73995830E+03 EK= 0.56954E+01 SP= 0.00E+00 SK= 0.00E+00
934 T= 410. E= -.73464168E+03 F= -.74030812E+03 E0= -.74030812E+03 EK= 0.56664E+01 SP= 0.00E+00 SK= 0.00E+00
935 T= 405. E= -.73477838E+03 F= -.74038120E+03 E0= -.74038120E+03 EK= 0.56028E+01 SP= 0.00E+00 SK= 0.00E+00
936 T= 406. E= -.73502537E+03 F= -.74064473E+03 E0= -.74064473E+03 EK= 0.56194E+01 SP= 0.00E+00 SK= 0.00E+00
937 T= 370. E= -.73508778E+03 F= -.74020574E+03 E0= -.74020574E+03 EK= 0.51180E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725920505170E+03 0.14133E+02 -0.47631E+03 5120 0.145E+02
DAV: 2 -0.744071442202E+03 -0.18151E+02 -0.18143E+02 6016 0.248E+01
DAV: 3 -0.744243221317E+03 -0.17178E+00 -0.17175E+00 6016 0.256E+00
DAV: 4 -0.744247323964E+03 -0.41026E-02 -0.41021E-02 6048 0.347E-01 0.119E+01
DAV: 5 -0.741360660605E+03 0.28867E+01 -0.35510E+00 6096 0.578E+00 0.631E+00
DAV: 6 -0.740807786028E+03 0.55287E+00 -0.39994E+00 5968 0.519E+00 0.205E+00
DAV: 7 -0.740833048948E+03 -0.25263E-01 -0.77971E-01 5936 0.202E+00 0.165E+00
DAV: 8 -0.740830178358E+03 0.28706E-02 -0.93672E-02 5984 0.622E-01 0.869E-01
DAV: 9 -0.740831749470E+03 -0.15711E-02 -0.58406E-02 5936 0.419E-01 0.595E-01
DAV: 10 -0.740826692435E+03 0.50570E-02 -0.15284E-02 5840 0.311E-01 0.235E-01
DAV: 11 -0.740825757084E+03 0.93535E-03 -0.55674E-03 6032 0.235E-01 0.969E-02
DAV: 12 -0.740825846343E+03 -0.89259E-04 -0.31775E-03 5968 0.123E-01 0.874E-02
DAV: 13 -0.740825844052E+03 0.22909E-05 -0.18293E-03 5872 0.570E-02 0.806E-02
DAV: 14 -0.740825797484E+03 0.46568E-04 -0.13541E-03 6096 0.502E-02 0.550E-02
DAV: 15 -0.740825752299E+03 0.45186E-04 -0.15816E-04 5952 0.272E-02 0.197E-02
DAV: 16 -0.740825747623E+03 0.46756E-05 -0.41355E-05 4080 0.148E-02
938 T= 391. E= -.73542021E+03 F= -.74082575E+03 E0= -.74083384E+03 EK= 0.54055E+01 SP= 0.00E+00 SK= 0.00E+00
939 T= 423. E= -.73434836E+03 F= -.74019631E+03 E0= -.74019631E+03 EK= 0.58479E+01 SP= 0.00E+00 SK= 0.00E+00
940 T= 401. E= -.73411934E+03 F= -.73967021E+03 E0= -.73967021E+03 EK= 0.55509E+01 SP= 0.00E+00 SK= 0.00E+00
941 T= 428. E= -.73405387E+03 F= -.73997463E+03 E0= -.73997463E+03 EK= 0.59208E+01 SP= 0.00E+00 SK= 0.00E+00
942 T= 453. E= -.73386975E+03 F= -.74014096E+03 E0= -.74014096E+03 EK= 0.62712E+01 SP= 0.00E+00 SK= 0.00E+00
943 T= 432. E= -.73408509E+03 F= -.74005933E+03 E0= -.74005933E+03 EK= 0.59742E+01 SP= 0.00E+00 SK= 0.00E+00
944 T= 426. E= -.73425384E+03 F= -.74015070E+03 E0= -.74015070E+03 EK= 0.58969E+01 SP= 0.00E+00 SK= 0.00E+00
945 T= 401. E= -.73462614E+03 F= -.74016609E+03 E0= -.74016609E+03 EK= 0.55400E+01 SP= 0.00E+00 SK= 0.00E+00
946 T= 357. E= -.73495191E+03 F= -.73988686E+03 E0= -.73988686E+03 EK= 0.49350E+01 SP= 0.00E+00 SK= 0.00E+00
947 T= 352. E= -.73511667E+03 F= -.73997880E+03 E0= -.73997880E+03 EK= 0.48621E+01 SP= 0.00E+00 SK= 0.00E+00
948 T= 336. E= -.73530380E+03 F= -.73994490E+03 E0= -.73994490E+03 EK= 0.46411E+01 SP= 0.00E+00 SK= 0.00E+00
949 T= 325. E= -.73514559E+03 F= -.73963953E+03 E0= -.73963953E+03 EK= 0.44939E+01 SP= 0.00E+00 SK= 0.00E+00
950 T= 359. E= -.73528740E+03 F= -.74025451E+03 E0= -.74025451E+03 EK= 0.49671E+01 SP= 0.00E+00 SK= 0.00E+00
951 T= 366. E= -.73529816E+03 F= -.74035553E+03 E0= -.74035553E+03 EK= 0.50574E+01 SP= 0.00E+00 SK= 0.00E+00
952 T= 378. E= -.73521830E+03 F= -.74044055E+03 E0= -.74044055E+03 EK= 0.52222E+01 SP= 0.00E+00 SK= 0.00E+00
953 T= 383. E= -.73537906E+03 F= -.74068164E+03 E0= -.74068164E+03 EK= 0.53026E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722482559775E+03 0.18343E+02 -0.55419E+03 5120 0.157E+02
DAV: 2 -0.743754075331E+03 -0.21272E+02 -0.21262E+02 6016 0.269E+01
DAV: 3 -0.743959013636E+03 -0.20494E+00 -0.20490E+00 6016 0.278E+00
DAV: 4 -0.743963986272E+03 -0.49726E-02 -0.49720E-02 6016 0.379E-01 0.119E+01
DAV: 5 -0.741363741836E+03 0.26002E+01 -0.33101E+00 6016 0.568E+00 0.636E+00
DAV: 6 -0.740874162964E+03 0.48958E+00 -0.35923E+00 5968 0.496E+00 0.204E+00
DAV: 7 -0.740909743770E+03 -0.35581E-01 -0.71180E-01 5952 0.199E+00 0.149E+00
DAV: 8 -0.740909564134E+03 0.17964E-03 -0.81666E-02 5936 0.579E-01 0.820E-01
DAV: 9 -0.740908807273E+03 0.75686E-03 -0.21371E-02 5984 0.475E-01 0.437E-01
DAV: 10 -0.740907193946E+03 0.16133E-02 -0.77510E-03 6144 0.253E-01 0.139E-01
DAV: 11 -0.740907172794E+03 0.21152E-04 -0.36484E-03 5936 0.144E-01 0.586E-02
DAV: 12 -0.740907197069E+03 -0.24275E-04 -0.54317E-04 5776 0.472E-02 0.409E-02
DAV: 13 -0.740907187697E+03 0.93721E-05 -0.11385E-04 5664 0.301E-02 0.215E-02
DAV: 14 -0.740907191083E+03 -0.33855E-05 -0.41803E-05 4784 0.141E-02
954 T= 357. E= -.73597312E+03 F= -.74090719E+03 E0= -.74091615E+03 EK= 0.49341E+01 SP= 0.00E+00 SK= 0.00E+00
955 T= 346. E= -.73546469E+03 F= -.74024603E+03 E0= -.74024603E+03 EK= 0.47813E+01 SP= 0.00E+00 SK= 0.00E+00
956 T= 355. E= -.73529574E+03 F= -.74021156E+03 E0= -.74021156E+03 EK= 0.49158E+01 SP= 0.00E+00 SK= 0.00E+00
957 T= 360. E= -.73510957E+03 F= -.74008848E+03 E0= -.74008848E+03 EK= 0.49789E+01 SP= 0.00E+00 SK= 0.00E+00
958 T= 340. E= -.73526939E+03 F= -.73996647E+03 E0= -.73996647E+03 EK= 0.46971E+01 SP= 0.00E+00 SK= 0.00E+00
959 T= 338. E= -.73562963E+03 F= -.74030388E+03 E0= -.74030388E+03 EK= 0.46742E+01 SP= 0.00E+00 SK= 0.00E+00
960 T= 347. E= -.73551680E+03 F= -.74031603E+03 E0= -.74031603E+03 EK= 0.47992E+01 SP= 0.00E+00 SK= 0.00E+00
961 T= 379. E= -.73532984E+03 F= -.74056747E+03 E0= -.74056747E+03 EK= 0.52376E+01 SP= 0.00E+00 SK= 0.00E+00
962 T= 386. E= -.73498001E+03 F= -.74032093E+03 E0= -.74032093E+03 EK= 0.53409E+01 SP= 0.00E+00 SK= 0.00E+00
963 T= 408. E= -.73485884E+03 F= -.74050586E+03 E0= -.74050586E+03 EK= 0.56470E+01 SP= 0.00E+00 SK= 0.00E+00
964 T= 410. E= -.73488826E+03 F= -.74055231E+03 E0= -.74055231E+03 EK= 0.56641E+01 SP= 0.00E+00 SK= 0.00E+00
965 T= 403. E= -.73503031E+03 F= -.74060944E+03 E0= -.74060944E+03 EK= 0.55791E+01 SP= 0.00E+00 SK= 0.00E+00
966 T= 410. E= -.73499593E+03 F= -.74066665E+03 E0= -.74066665E+03 EK= 0.56707E+01 SP= 0.00E+00 SK= 0.00E+00
967 T= 394. E= -.73498007E+03 F= -.74042362E+03 E0= -.74042362E+03 EK= 0.54436E+01 SP= 0.00E+00 SK= 0.00E+00
968 T= 409. E= -.73508515E+03 F= -.74074059E+03 E0= -.74074059E+03 EK= 0.56554E+01 SP= 0.00E+00 SK= 0.00E+00
969 T= 389. E= -.73486094E+03 F= -.74023786E+03 E0= -.74023786E+03 EK= 0.53769E+01 SP= 0.00E+00 SK= 0.00E+00
970 T= 382. E= -.73531087E+03 F= -.74059860E+03 E0= -.74059860E+03 EK= 0.52877E+01 SP= 0.00E+00 SK= 0.00E+00
971 T= 366. E= -.73545007E+03 F= -.74050696E+03 E0= -.74050696E+03 EK= 0.50569E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.713976858672E+03 0.26930E+02 -0.69940E+03 5120 0.176E+02
DAV: 2 -0.744389127635E+03 -0.30412E+02 -0.30393E+02 6000 0.320E+01
DAV: 3 -0.744697504206E+03 -0.30838E+00 -0.30832E+00 6016 0.343E+00
DAV: 4 -0.744704662915E+03 -0.71587E-02 -0.71579E-02 6016 0.456E-01 0.129E+01
DAV: 5 -0.741474686950E+03 0.32300E+01 -0.36794E+00 6128 0.570E+00 0.681E+00
DAV: 6 -0.740848581444E+03 0.62611E+00 -0.42491E+00 5984 0.492E+00 0.194E+00
DAV: 7 -0.740893783261E+03 -0.45202E-01 -0.77100E-01 5888 0.215E+00 0.144E+00
DAV: 8 -0.740897053005E+03 -0.32697E-02 -0.85402E-02 5888 0.649E-01 0.717E-01
DAV: 9 -0.740897174020E+03 -0.12101E-03 -0.35424E-02 5856 0.393E-01 0.425E-01
DAV: 10 -0.740895003634E+03 0.21704E-02 -0.13449E-02 6048 0.239E-01 0.151E-01
DAV: 11 -0.740895077466E+03 -0.73832E-04 -0.41215E-03 5872 0.157E-01 0.788E-02
DAV: 12 -0.740895035853E+03 0.41614E-04 -0.80385E-04 5856 0.708E-02 0.367E-02
DAV: 13 -0.740895045757E+03 -0.99042E-05 -0.87592E-05 5856 0.215E-02
972 T= 388. E= -.73552424E+03 F= -.74089505E+03 E0= -.74090687E+03 EK= 0.53708E+01 SP= 0.00E+00 SK= 0.00E+00
973 T= 411. E= -.73493590E+03 F= -.74062302E+03 E0= -.74062302E+03 EK= 0.56871E+01 SP= 0.00E+00 SK= 0.00E+00
974 T= 391. E= -.73516033E+03 F= -.74057114E+03 E0= -.74057114E+03 EK= 0.54108E+01 SP= 0.00E+00 SK= 0.00E+00
975 T= 381. E= -.73508901E+03 F= -.74036497E+03 E0= -.74036497E+03 EK= 0.52760E+01 SP= 0.00E+00 SK= 0.00E+00
976 T= 371. E= -.73517351E+03 F= -.74030866E+03 E0= -.74030866E+03 EK= 0.51352E+01 SP= 0.00E+00 SK= 0.00E+00
977 T= 355. E= -.73529687E+03 F= -.74020331E+03 E0= -.74020331E+03 EK= 0.49064E+01 SP= 0.00E+00 SK= 0.00E+00
978 T= 336. E= -.73539673E+03 F= -.74004123E+03 E0= -.74004123E+03 EK= 0.46445E+01 SP= 0.00E+00 SK= 0.00E+00
979 T= 345. E= -.73548895E+03 F= -.74025832E+03 E0= -.74025832E+03 EK= 0.47694E+01 SP= 0.00E+00 SK= 0.00E+00
980 T= 345. E= -.73553004E+03 F= -.74029784E+03 E0= -.74029784E+03 EK= 0.47678E+01 SP= 0.00E+00 SK= 0.00E+00
981 T= 360. E= -.73558707E+03 F= -.74056884E+03 E0= -.74056884E+03 EK= 0.49818E+01 SP= 0.00E+00 SK= 0.00E+00
982 T= 372. E= -.73547473E+03 F= -.74061566E+03 E0= -.74061566E+03 EK= 0.51409E+01 SP= 0.00E+00 SK= 0.00E+00
983 T= 393. E= -.73508456E+03 F= -.74052610E+03 E0= -.74052610E+03 EK= 0.54415E+01 SP= 0.00E+00 SK= 0.00E+00
984 T= 433. E= -.73501419E+03 F= -.74100784E+03 E0= -.74100784E+03 EK= 0.59936E+01 SP= 0.00E+00 SK= 0.00E+00
985 T= 429. E= -.73474999E+03 F= -.74068477E+03 E0= -.74068477E+03 EK= 0.59348E+01 SP= 0.00E+00 SK= 0.00E+00
986 T= 430. E= -.73473767E+03 F= -.74068195E+03 E0= -.74068195E+03 EK= 0.59443E+01 SP= 0.00E+00 SK= 0.00E+00
987 T= 400. E= -.73518713E+03 F= -.74071439E+03 E0= -.74071439E+03 EK= 0.55273E+01 SP= 0.00E+00 SK= 0.00E+00
988 T= 361. E= -.73549929E+03 F= -.74049603E+03 E0= -.74049603E+03 EK= 0.49967E+01 SP= 0.00E+00 SK= 0.00E+00
989 T= 341. E= -.73550107E+03 F= -.74022163E+03 E0= -.74022163E+03 EK= 0.47206E+01 SP= 0.00E+00 SK= 0.00E+00
990 T= 352. E= -.73547666E+03 F= -.74035176E+03 E0= -.74035176E+03 EK= 0.48751E+01 SP= 0.00E+00 SK= 0.00E+00
991 T= 369. E= -.73527669E+03 F= -.74037854E+03 E0= -.74037854E+03 EK= 0.51019E+01 SP= 0.00E+00 SK= 0.00E+00
992 T= 396. E= -.73512395E+03 F= -.74060773E+03 E0= -.74060773E+03 EK= 0.54838E+01 SP= 0.00E+00 SK= 0.00E+00
993 T= 408. E= -.73510869E+03 F= -.74074654E+03 E0= -.74074654E+03 EK= 0.56378E+01 SP= 0.00E+00 SK= 0.00E+00
994 T= 402. E= -.73495117E+03 F= -.74050937E+03 E0= -.74050937E+03 EK= 0.55582E+01 SP= 0.00E+00 SK= 0.00E+00
995 T= 377. E= -.73494679E+03 F= -.74015438E+03 E0= -.74015438E+03 EK= 0.52076E+01 SP= 0.00E+00 SK= 0.00E+00
996 T= 348. E= -.73484348E+03 F= -.73966228E+03 E0= -.73966228E+03 EK= 0.48188E+01 SP= 0.00E+00 SK= 0.00E+00
997 T= 370. E= -.73455814E+03 F= -.73968167E+03 E0= -.73968167E+03 EK= 0.51235E+01 SP= 0.00E+00 SK= 0.00E+00
998 T= 397. E= -.73447901E+03 F= -.73997152E+03 E0= -.73997152E+03 EK= 0.54925E+01 SP= 0.00E+00 SK= 0.00E+00
999 T= 397. E= -.73452004E+03 F= -.74001173E+03 E0= -.74001173E+03 EK= 0.54917E+01 SP= 0.00E+00 SK= 0.00E+00
1000 T= 404. E= -.73490521E+03 F= -.74049438E+03 E0= -.74049438E+03 EK= 0.55892E+01 SP= 0.00E+00 SK= 0.00E+00
1001 T= 405. E= -.73504405E+03 F= -.74064872E+03 E0= -.74064872E+03 EK= 0.56047E+01 SP= 0.00E+00 SK= 0.00E+00
1002 T= 407. E= -.73504329E+03 F= -.74067225E+03 E0= -.74067225E+03 EK= 0.56290E+01 SP= 0.00E+00 SK= 0.00E+00
1003 T= 391. E= -.73508340E+03 F= -.74048473E+03 E0= -.74048473E+03 EK= 0.54013E+01 SP= 0.00E+00 SK= 0.00E+00
1004 T= 371. E= -.73498272E+03 F= -.74011696E+03 E0= -.74011696E+03 EK= 0.51342E+01 SP= 0.00E+00 SK= 0.00E+00
1005 T= 370. E= -.73509231E+03 F= -.74021237E+03 E0= -.74021237E+03 EK= 0.51201E+01 SP= 0.00E+00 SK= 0.00E+00
1006 T= 379. E= -.73499015E+03 F= -.74023072E+03 E0= -.74023072E+03 EK= 0.52406E+01 SP= 0.00E+00 SK= 0.00E+00
1007 T= 404. E= -.73481016E+03 F= -.74039921E+03 E0= -.74039921E+03 EK= 0.55890E+01 SP= 0.00E+00 SK= 0.00E+00
1008 T= 428. E= -.73466632E+03 F= -.74058609E+03 E0= -.74058609E+03 EK= 0.59198E+01 SP= 0.00E+00 SK= 0.00E+00
1009 T= 419. E= -.73445186E+03 F= -.74024741E+03 E0= -.74024741E+03 EK= 0.57956E+01 SP= 0.00E+00 SK= 0.00E+00
1010 T= 411. E= -.73444521E+03 F= -.74012891E+03 E0= -.74012891E+03 EK= 0.56837E+01 SP= 0.00E+00 SK= 0.00E+00
1011 T= 392. E= -.73431204E+03 F= -.73973108E+03 E0= -.73973108E+03 EK= 0.54190E+01 SP= 0.00E+00 SK= 0.00E+00
1012 T= 384. E= -.73420989E+03 F= -.73951569E+03 E0= -.73951569E+03 EK= 0.53058E+01 SP= 0.00E+00 SK= 0.00E+00
1013 T= 395. E= -.73426309E+03 F= -.73972620E+03 E0= -.73972620E+03 EK= 0.54631E+01 SP= 0.00E+00 SK= 0.00E+00
1014 T= 390. E= -.73449502E+03 F= -.73989431E+03 E0= -.73989431E+03 EK= 0.53993E+01 SP= 0.00E+00 SK= 0.00E+00
1015 T= 392. E= -.73489390E+03 F= -.74032186E+03 E0= -.74032186E+03 EK= 0.54280E+01 SP= 0.00E+00 SK= 0.00E+00
1016 T= 396. E= -.73478194E+03 F= -.74025950E+03 E0= -.74025950E+03 EK= 0.54776E+01 SP= 0.00E+00 SK= 0.00E+00
1017 T= 394. E= -.73444424E+03 F= -.73989432E+03 E0= -.73989432E+03 EK= 0.54501E+01 SP= 0.00E+00 SK= 0.00E+00
1018 T= 388. E= -.73438203E+03 F= -.73975385E+03 E0= -.73975385E+03 EK= 0.53718E+01 SP= 0.00E+00 SK= 0.00E+00
1019 T= 375. E= -.73412184E+03 F= -.73930192E+03 E0= -.73930192E+03 EK= 0.51801E+01 SP= 0.00E+00 SK= 0.00E+00
1020 T= 392. E= -.73394067E+03 F= -.73936728E+03 E0= -.73936728E+03 EK= 0.54266E+01 SP= 0.00E+00 SK= 0.00E+00
1021 T= 400. E= -.73384119E+03 F= -.73937035E+03 E0= -.73937035E+03 EK= 0.55292E+01 SP= 0.00E+00 SK= 0.00E+00
1022 T= 403. E= -.73402308E+03 F= -.73959080E+03 E0= -.73959080E+03 EK= 0.55677E+01 SP= 0.00E+00 SK= 0.00E+00
1023 T= 394. E= -.73421391E+03 F= -.73966675E+03 E0= -.73966675E+03 EK= 0.54528E+01 SP= 0.00E+00 SK= 0.00E+00
1024 T= 390. E= -.73422366E+03 F= -.73962260E+03 E0= -.73962260E+03 EK= 0.53989E+01 SP= 0.00E+00 SK= 0.00E+00
1025 T= 374. E= -.73459958E+03 F= -.73977524E+03 E0= -.73977524E+03 EK= 0.51757E+01 SP= 0.00E+00 SK= 0.00E+00
1026 T= 394. E= -.73488327E+03 F= -.74032775E+03 E0= -.74032775E+03 EK= 0.54445E+01 SP= 0.00E+00 SK= 0.00E+00
1027 T= 411. E= -.73488945E+03 F= -.74057100E+03 E0= -.74057100E+03 EK= 0.56816E+01 SP= 0.00E+00 SK= 0.00E+00
1028 T= 395. E= -.73523855E+03 F= -.74070796E+03 E0= -.74070796E+03 EK= 0.54694E+01 SP= 0.00E+00 SK= 0.00E+00
1029 T= 369. E= -.73568821E+03 F= -.74078979E+03 E0= -.74078979E+03 EK= 0.51016E+01 SP= 0.00E+00 SK= 0.00E+00
1030 T= 357. E= -.73575176E+03 F= -.74069209E+03 E0= -.74069209E+03 EK= 0.49403E+01 SP= 0.00E+00 SK= 0.00E+00
1031 T= 340. E= -.73586203E+03 F= -.74055930E+03 E0= -.74055930E+03 EK= 0.46973E+01 SP= 0.00E+00 SK= 0.00E+00
1032 T= 324. E= -.73601658E+03 F= -.74049929E+03 E0= -.74049929E+03 EK= 0.44827E+01 SP= 0.00E+00 SK= 0.00E+00
1033 T= 333. E= -.73598888E+03 F= -.74060076E+03 E0= -.74060076E+03 EK= 0.46119E+01 SP= 0.00E+00 SK= 0.00E+00
1034 T= 359. E= -.73580521E+03 F= -.74077194E+03 E0= -.74077194E+03 EK= 0.49667E+01 SP= 0.00E+00 SK= 0.00E+00
1035 T= 351. E= -.73586151E+03 F= -.74071383E+03 E0= -.74071383E+03 EK= 0.48523E+01 SP= 0.00E+00 SK= 0.00E+00
1036 T= 374. E= -.73592468E+03 F= -.74109187E+03 E0= -.74109187E+03 EK= 0.51672E+01 SP= 0.00E+00 SK= 0.00E+00
1037 T= 400. E= -.73567720E+03 F= -.74121203E+03 E0= -.74121203E+03 EK= 0.55348E+01 SP= 0.00E+00 SK= 0.00E+00
1038 T= 410. E= -.73552368E+03 F= -.74119515E+03 E0= -.74119515E+03 EK= 0.56715E+01 SP= 0.00E+00 SK= 0.00E+00
1039 T= 405. E= -.73553419E+03 F= -.74112935E+03 E0= -.74112935E+03 EK= 0.55952E+01 SP= 0.00E+00 SK= 0.00E+00
1040 T= 401. E= -.73559894E+03 F= -.74115072E+03 E0= -.74115072E+03 EK= 0.55518E+01 SP= 0.00E+00 SK= 0.00E+00
1041 T= 383. E= -.73572642E+03 F= -.74102775E+03 E0= -.74102775E+03 EK= 0.53013E+01 SP= 0.00E+00 SK= 0.00E+00
1042 T= 369. E= -.73586653E+03 F= -.74096857E+03 E0= -.74096857E+03 EK= 0.51020E+01 SP= 0.00E+00 SK= 0.00E+00
1043 T= 350. E= -.73596789E+03 F= -.74081552E+03 E0= -.74081552E+03 EK= 0.48476E+01 SP= 0.00E+00 SK= 0.00E+00
1044 T= 338. E= -.73618566E+03 F= -.74085919E+03 E0= -.74085919E+03 EK= 0.46735E+01 SP= 0.00E+00 SK= 0.00E+00
1045 T= 359. E= -.73629998E+03 F= -.74126467E+03 E0= -.74126467E+03 EK= 0.49647E+01 SP= 0.00E+00 SK= 0.00E+00
1046 T= 391. E= -.73610454E+03 F= -.74150738E+03 E0= -.74150738E+03 EK= 0.54028E+01 SP= 0.00E+00 SK= 0.00E+00
1047 T= 394. E= -.73586961E+03 F= -.74131772E+03 E0= -.74131772E+03 EK= 0.54481E+01 SP= 0.00E+00 SK= 0.00E+00
1048 T= 413. E= -.73587300E+03 F= -.74158216E+03 E0= -.74158216E+03 EK= 0.57092E+01 SP= 0.00E+00 SK= 0.00E+00
1049 T= 417. E= -.73558613E+03 F= -.74134785E+03 E0= -.74134785E+03 EK= 0.57617E+01 SP= 0.00E+00 SK= 0.00E+00
1050 T= 421. E= -.73557616E+03 F= -.74139307E+03 E0= -.74139307E+03 EK= 0.58169E+01 SP= 0.00E+00 SK= 0.00E+00
1051 T= 395. E= -.73582296E+03 F= -.74128486E+03 E0= -.74128486E+03 EK= 0.54619E+01 SP= 0.00E+00 SK= 0.00E+00
1052 T= 371. E= -.73580453E+03 F= -.74093108E+03 E0= -.74093108E+03 EK= 0.51265E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688468463287E+03 0.52427E+02 -0.10642E+04 5248 0.215E+02
DAV: 2 -0.746593863367E+03 -0.58125E+02 -0.58006E+02 5984 0.436E+01
DAV: 3 -0.747263818415E+03 -0.66996E+00 -0.66980E+00 5888 0.508E+00
DAV: 4 -0.747278458849E+03 -0.14640E-01 -0.14639E-01 6160 0.649E-01 0.161E+01
DAV: 5 -0.742372330990E+03 0.49061E+01 -0.50264E+00 6032 0.672E+00 0.867E+00
DAV: 6 -0.741296501403E+03 0.10758E+01 -0.65525E+00 5872 0.611E+00 0.239E+00
DAV: 7 -0.741357066636E+03 -0.60565E-01 -0.11489E+00 5760 0.261E+00 0.169E+00
DAV: 8 -0.741358056977E+03 -0.99034E-03 -0.10546E-01 6048 0.872E-01 0.776E-01
DAV: 9 -0.741356744250E+03 0.13127E-02 -0.23749E-02 5888 0.365E-01 0.356E-01
DAV: 10 -0.741355871053E+03 0.87320E-03 -0.10661E-02 6144 0.331E-01 0.145E-01
DAV: 11 -0.741355879880E+03 -0.88274E-05 -0.46303E-03 5840 0.167E-01 0.108E-01
DAV: 12 -0.741355815516E+03 0.64364E-04 -0.10562E-03 5856 0.595E-02 0.615E-02
DAV: 13 -0.741355803443E+03 0.12073E-04 -0.11636E-04 5840 0.248E-02 0.378E-02
DAV: 14 -0.741355810026E+03 -0.65835E-05 -0.10379E-04 5984 0.257E-02 0.190E-02
DAV: 15 -0.741355806645E+03 0.33812E-05 -0.14875E-05 3392 0.145E-02
1053 T= 362. E= -.73635491E+03 F= -.74135581E+03 E0= -.74136400E+03 EK= 0.50009E+01 SP= 0.00E+00 SK= 0.00E+00
1054 T= 380. E= -.73530239E+03 F= -.74055652E+03 E0= -.74055652E+03 EK= 0.52541E+01 SP= 0.00E+00 SK= 0.00E+00
1055 T= 379. E= -.73512207E+03 F= -.74035862E+03 E0= -.74035862E+03 EK= 0.52365E+01 SP= 0.00E+00 SK= 0.00E+00
1056 T= 366. E= -.73490125E+03 F= -.73996545E+03 E0= -.73996545E+03 EK= 0.50642E+01 SP= 0.00E+00 SK= 0.00E+00
1057 T= 353. E= -.73477276E+03 F= -.73965729E+03 E0= -.73965729E+03 EK= 0.48845E+01 SP= 0.00E+00 SK= 0.00E+00
1058 T= 342. E= -.73467246E+03 F= -.73940224E+03 E0= -.73940224E+03 EK= 0.47298E+01 SP= 0.00E+00 SK= 0.00E+00
1059 T= 360. E= -.73451642E+03 F= -.73949733E+03 E0= -.73949733E+03 EK= 0.49809E+01 SP= 0.00E+00 SK= 0.00E+00
1060 T= 382. E= -.73444684E+03 F= -.73972514E+03 E0= -.73972514E+03 EK= 0.52783E+01 SP= 0.00E+00 SK= 0.00E+00
1061 T= 418. E= -.73427613E+03 F= -.74005514E+03 E0= -.74005514E+03 EK= 0.57790E+01 SP= 0.00E+00 SK= 0.00E+00
1062 T= 432. E= -.73434574E+03 F= -.74031755E+03 E0= -.74031755E+03 EK= 0.59718E+01 SP= 0.00E+00 SK= 0.00E+00
1063 T= 440. E= -.73443990E+03 F= -.74053208E+03 E0= -.74053208E+03 EK= 0.60922E+01 SP= 0.00E+00 SK= 0.00E+00
1064 T= 451. E= -.73435795E+03 F= -.74059959E+03 E0= -.74059959E+03 EK= 0.62416E+01 SP= 0.00E+00 SK= 0.00E+00
1065 T= 466. E= -.73442528E+03 F= -.74087714E+03 E0= -.74087714E+03 EK= 0.64519E+01 SP= 0.00E+00 SK= 0.00E+00
1066 T= 469. E= -.73427204E+03 F= -.74076337E+03 E0= -.74076337E+03 EK= 0.64913E+01 SP= 0.00E+00 SK= 0.00E+00
1067 T= 450. E= -.73413448E+03 F= -.74036012E+03 E0= -.74036012E+03 EK= 0.62256E+01 SP= 0.00E+00 SK= 0.00E+00
1068 T= 414. E= -.73446302E+03 F= -.74019366E+03 E0= -.74019366E+03 EK= 0.57306E+01 SP= 0.00E+00 SK= 0.00E+00
1069 T= 388. E= -.73456276E+03 F= -.73992458E+03 E0= -.73992458E+03 EK= 0.53618E+01 SP= 0.00E+00 SK= 0.00E+00
1070 T= 379. E= -.73458499E+03 F= -.73982560E+03 E0= -.73982560E+03 EK= 0.52406E+01 SP= 0.00E+00 SK= 0.00E+00
1071 T= 367. E= -.73487203E+03 F= -.73994697E+03 E0= -.73994697E+03 EK= 0.50749E+01 SP= 0.00E+00 SK= 0.00E+00
1072 T= 353. E= -.73525125E+03 F= -.74013216E+03 E0= -.74013216E+03 EK= 0.48809E+01 SP= 0.00E+00 SK= 0.00E+00
1073 T= 369. E= -.73540238E+03 F= -.74050178E+03 E0= -.74050178E+03 EK= 0.50994E+01 SP= 0.00E+00 SK= 0.00E+00
1074 T= 371. E= -.73553453E+03 F= -.74067047E+03 E0= -.74067047E+03 EK= 0.51359E+01 SP= 0.00E+00 SK= 0.00E+00
1075 T= 359. E= -.73577660E+03 F= -.74073772E+03 E0= -.74073772E+03 EK= 0.49611E+01 SP= 0.00E+00 SK= 0.00E+00
1076 T= 362. E= -.73567325E+03 F= -.74067478E+03 E0= -.74067478E+03 EK= 0.50015E+01 SP= 0.00E+00 SK= 0.00E+00
1077 T= 365. E= -.73568226E+03 F= -.74073569E+03 E0= -.74073569E+03 EK= 0.50534E+01 SP= 0.00E+00 SK= 0.00E+00
1078 T= 366. E= -.73572413E+03 F= -.74078796E+03 E0= -.74078796E+03 EK= 0.50638E+01 SP= 0.00E+00 SK= 0.00E+00
1079 T= 378. E= -.73585046E+03 F= -.74108451E+03 E0= -.74108451E+03 EK= 0.52341E+01 SP= 0.00E+00 SK= 0.00E+00
1080 T= 379. E= -.73585295E+03 F= -.74109101E+03 E0= -.74109101E+03 EK= 0.52381E+01 SP= 0.00E+00 SK= 0.00E+00
1081 T= 405. E= -.73569189E+03 F= -.74129210E+03 E0= -.74129210E+03 EK= 0.56002E+01 SP= 0.00E+00 SK= 0.00E+00
1082 T= 418. E= -.73568454E+03 F= -.74146176E+03 E0= -.74146176E+03 EK= 0.57772E+01 SP= 0.00E+00 SK= 0.00E+00
1083 T= 400. E= -.73585462E+03 F= -.74138407E+03 E0= -.74138407E+03 EK= 0.55294E+01 SP= 0.00E+00 SK= 0.00E+00
1084 T= 385. E= -.73578407E+03 F= -.74111504E+03 E0= -.74111504E+03 EK= 0.53310E+01 SP= 0.00E+00 SK= 0.00E+00
1085 T= 386. E= -.73566437E+03 F= -.74099726E+03 E0= -.74099726E+03 EK= 0.53329E+01 SP= 0.00E+00 SK= 0.00E+00
1086 T= 380. E= -.73550995E+03 F= -.74076087E+03 E0= -.74076087E+03 EK= 0.52509E+01 SP= 0.00E+00 SK= 0.00E+00
1087 T= 355. E= -.73556496E+03 F= -.74047152E+03 E0= -.74047152E+03 EK= 0.49066E+01 SP= 0.00E+00 SK= 0.00E+00
1088 T= 355. E= -.73582005E+03 F= -.74072615E+03 E0= -.74072615E+03 EK= 0.49061E+01 SP= 0.00E+00 SK= 0.00E+00
1089 T= 358. E= -.73586772E+03 F= -.74082469E+03 E0= -.74082469E+03 EK= 0.49570E+01 SP= 0.00E+00 SK= 0.00E+00
1090 T= 362. E= -.73588940E+03 F= -.74089873E+03 E0= -.74089873E+03 EK= 0.50093E+01 SP= 0.00E+00 SK= 0.00E+00
1091 T= 406. E= -.73559544E+03 F= -.74121124E+03 E0= -.74121124E+03 EK= 0.56158E+01 SP= 0.00E+00 SK= 0.00E+00
1092 T= 446. E= -.73531515E+03 F= -.74148220E+03 E0= -.74148220E+03 EK= 0.61670E+01 SP= 0.00E+00 SK= 0.00E+00
1093 T= 446. E= -.73527434E+03 F= -.74144327E+03 E0= -.74144327E+03 EK= 0.61689E+01 SP= 0.00E+00 SK= 0.00E+00
1094 T= 449. E= -.73495539E+03 F= -.74115861E+03 E0= -.74115861E+03 EK= 0.62032E+01 SP= 0.00E+00 SK= 0.00E+00
1095 T= 406. E= -.73520128E+03 F= -.74082209E+03 E0= -.74082209E+03 EK= 0.56208E+01 SP= 0.00E+00 SK= 0.00E+00
1096 T= 346. E= -.73577855E+03 F= -.74056858E+03 E0= -.74056858E+03 EK= 0.47900E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.711530875903E+03 0.29825E+02 -0.77314E+03 5120 0.184E+02
DAV: 2 -0.745097049431E+03 -0.33566E+02 -0.33549E+02 6016 0.338E+01
DAV: 3 -0.745430124089E+03 -0.33307E+00 -0.33302E+00 6016 0.358E+00
DAV: 4 -0.745438001023E+03 -0.78769E-02 -0.78761E-02 6016 0.483E-01 0.146E+01
DAV: 5 -0.741680886367E+03 0.37571E+01 -0.62925E+00 5888 0.640E+00 0.720E+00
DAV: 6 -0.741121874027E+03 0.55901E+00 -0.37003E+00 5952 0.471E+00 0.278E+00
DAV: 7 -0.741141858080E+03 -0.19984E-01 -0.66046E-01 5968 0.186E+00 0.164E+00
DAV: 8 -0.741143606846E+03 -0.17488E-02 -0.92211E-02 5936 0.685E-01 0.619E-01
DAV: 9 -0.741140837766E+03 0.27691E-02 -0.16100E-02 6016 0.305E-01 0.238E-01
DAV: 10 -0.741140773744E+03 0.64022E-04 -0.27856E-03 6032 0.160E-01 0.726E-02
DAV: 11 -0.741140793106E+03 -0.19362E-04 -0.81594E-04 5936 0.683E-02 0.576E-02
DAV: 12 -0.741140789049E+03 0.40571E-05 -0.13260E-04 6016 0.245E-02 0.291E-02
DAV: 13 -0.741140782285E+03 0.67641E-05 -0.22636E-05 4256 0.206E-02
1097 T= 354. E= -.73624887E+03 F= -.74114078E+03 E0= -.74114497E+03 EK= 0.48919E+01 SP= 0.00E+00 SK= 0.00E+00
1098 T= 377. E= -.73534108E+03 F= -.74056215E+03 E0= -.74056215E+03 EK= 0.52211E+01 SP= 0.00E+00 SK= 0.00E+00
1099 T= 391. E= -.73518255E+03 F= -.74058594E+03 E0= -.74058594E+03 EK= 0.54034E+01 SP= 0.00E+00 SK= 0.00E+00
1100 T= 418. E= -.73487590E+03 F= -.74066326E+03 E0= -.74066326E+03 EK= 0.57874E+01 SP= 0.00E+00 SK= 0.00E+00
1101 T= 409. E= -.73471851E+03 F= -.74036993E+03 E0= -.74036993E+03 EK= 0.56514E+01 SP= 0.00E+00 SK= 0.00E+00
1102 T= 398. E= -.73477577E+03 F= -.74027902E+03 E0= -.74027902E+03 EK= 0.55032E+01 SP= 0.00E+00 SK= 0.00E+00
1103 T= 383. E= -.73480433E+03 F= -.74010051E+03 E0= -.74010051E+03 EK= 0.52962E+01 SP= 0.00E+00 SK= 0.00E+00
1104 T= 389. E= -.73474143E+03 F= -.74012519E+03 E0= -.74012519E+03 EK= 0.53838E+01 SP= 0.00E+00 SK= 0.00E+00
1105 T= 402. E= -.73462732E+03 F= -.74018692E+03 E0= -.74018692E+03 EK= 0.55596E+01 SP= 0.00E+00 SK= 0.00E+00
1106 T= 412. E= -.73438218E+03 F= -.74008009E+03 E0= -.74008009E+03 EK= 0.56979E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724560226466E+03 0.16581E+02 -0.48925E+03 5120 0.147E+02
DAV: 2 -0.743961880613E+03 -0.19402E+02 -0.19394E+02 6016 0.256E+01
DAV: 3 -0.744140923156E+03 -0.17904E+00 -0.17902E+00 6016 0.261E+00
DAV: 4 -0.744145124035E+03 -0.42009E-02 -0.42004E-02 6032 0.351E-01 0.119E+01
DAV: 5 -0.741241999428E+03 0.29031E+01 -0.32532E+00 6272 0.572E+00 0.633E+00
DAV: 6 -0.740642470779E+03 0.59953E+00 -0.43340E+00 5920 0.565E+00 0.179E+00
DAV: 7 -0.740689827323E+03 -0.47357E-01 -0.11352E+00 5952 0.231E+00 0.175E+00
DAV: 8 -0.740679485932E+03 0.10341E-01 -0.93792E-02 5792 0.617E-01 0.116E+00
DAV: 9 -0.740678509178E+03 0.97675E-03 -0.51575E-02 5984 0.616E-01 0.582E-01
DAV: 10 -0.740673465273E+03 0.50439E-02 -0.25545E-02 5984 0.432E-01 0.268E-01
DAV: 11 -0.740672860680E+03 0.60459E-03 -0.15655E-02 5792 0.231E-01 0.133E-01
DAV: 12 -0.740672693602E+03 0.16708E-03 -0.29161E-03 6272 0.129E-01 0.697E-02
DAV: 13 -0.740672658764E+03 0.34837E-04 -0.56535E-04 5840 0.465E-02 0.365E-02
DAV: 14 -0.740672654680E+03 0.40840E-05 -0.19477E-04 6016 0.323E-02 0.323E-02
DAV: 15 -0.740672639385E+03 0.15296E-04 -0.84212E-05 4880 0.350E-02 0.139E-02
DAV: 16 -0.740672640444E+03 -0.10587E-05 -0.52726E-05 5136 0.165E-02
1107 T= 401. E= -.73512795E+03 F= -.74067264E+03 E0= -.74068080E+03 EK= 0.55447E+01 SP= 0.00E+00 SK= 0.00E+00
1108 T= 379. E= -.73447330E+03 F= -.73971916E+03 E0= -.73971916E+03 EK= 0.52459E+01 SP= 0.00E+00 SK= 0.00E+00
1109 T= 398. E= -.73437148E+03 F= -.73987546E+03 E0= -.73987546E+03 EK= 0.55040E+01 SP= 0.00E+00 SK= 0.00E+00
1110 T= 388. E= -.73446624E+03 F= -.73982806E+03 E0= -.73982806E+03 EK= 0.53618E+01 SP= 0.00E+00 SK= 0.00E+00
1111 T= 395. E= -.73465666E+03 F= -.74012644E+03 E0= -.74012644E+03 EK= 0.54698E+01 SP= 0.00E+00 SK= 0.00E+00
1112 T= 362. E= -.73484819E+03 F= -.73985485E+03 E0= -.73985485E+03 EK= 0.50067E+01 SP= 0.00E+00 SK= 0.00E+00
1113 T= 330. E= -.73508851E+03 F= -.73965479E+03 E0= -.73965479E+03 EK= 0.45663E+01 SP= 0.00E+00 SK= 0.00E+00
1114 T= 348. E= -.73494627E+03 F= -.73975491E+03 E0= -.73975491E+03 EK= 0.48086E+01 SP= 0.00E+00 SK= 0.00E+00
1115 T= 357. E= -.73490189E+03 F= -.73984103E+03 E0= -.73984103E+03 EK= 0.49391E+01 SP= 0.00E+00 SK= 0.00E+00
1116 T= 397. E= -.73515167E+03 F= -.74063810E+03 E0= -.74063810E+03 EK= 0.54864E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727281124979E+03 0.13392E+02 -0.47117E+03 5120 0.144E+02
DAV: 2 -0.744532063070E+03 -0.17251E+02 -0.17245E+02 6000 0.242E+01
DAV: 3 -0.744692836010E+03 -0.16077E+00 -0.16075E+00 6016 0.249E+00
DAV: 4 -0.744696954819E+03 -0.41188E-02 -0.41184E-02 6000 0.338E-01 0.111E+01
DAV: 5 -0.742083562798E+03 0.26134E+01 -0.29302E+00 6016 0.480E+00 0.588E+00
DAV: 6 -0.741505785182E+03 0.57778E+00 -0.36133E+00 5936 0.475E+00 0.154E+00
DAV: 7 -0.741548982847E+03 -0.43198E-01 -0.77113E-01 5952 0.200E+00 0.148E+00
DAV: 8 -0.741547870503E+03 0.11123E-02 -0.49780E-02 5904 0.497E-01 0.870E-01
DAV: 9 -0.741544495231E+03 0.33753E-02 -0.25319E-02 5936 0.370E-01 0.408E-01
DAV: 10 -0.741542966230E+03 0.15290E-02 -0.58546E-03 6800 0.295E-01 0.178E-01
DAV: 11 -0.741542810981E+03 0.15525E-03 -0.64401E-03 5968 0.212E-01 0.726E-02
DAV: 12 -0.741542821289E+03 -0.10308E-04 -0.10412E-03 5968 0.674E-02 0.449E-02
DAV: 13 -0.741542797407E+03 0.23882E-04 -0.91711E-05 6000 0.236E-02 0.249E-02
DAV: 14 -0.741542790170E+03 0.72375E-05 -0.27309E-05 4416 0.209E-02
1117 T= 410. E= -.73587351E+03 F= -.74154279E+03 E0= -.74154671E+03 EK= 0.56693E+01 SP= 0.00E+00 SK= 0.00E+00
1118 T= 399. E= -.73522786E+03 F= -.74074223E+03 E0= -.74074223E+03 EK= 0.55144E+01 SP= 0.00E+00 SK= 0.00E+00
1119 T= 407. E= -.73521081E+03 F= -.74084149E+03 E0= -.74084149E+03 EK= 0.56307E+01 SP= 0.00E+00 SK= 0.00E+00
1120 T= 407. E= -.73515663E+03 F= -.74078863E+03 E0= -.74078863E+03 EK= 0.56320E+01 SP= 0.00E+00 SK= 0.00E+00
1121 T= 401. E= -.73541267E+03 F= -.74095607E+03 E0= -.74095607E+03 EK= 0.55434E+01 SP= 0.00E+00 SK= 0.00E+00
1122 T= 420. E= -.73543683E+03 F= -.74124601E+03 E0= -.74124601E+03 EK= 0.58092E+01 SP= 0.00E+00 SK= 0.00E+00
1123 T= 421. E= -.73532616E+03 F= -.74114620E+03 E0= -.74114620E+03 EK= 0.58200E+01 SP= 0.00E+00 SK= 0.00E+00
1124 T= 414. E= -.73543907E+03 F= -.74116204E+03 E0= -.74116204E+03 EK= 0.57230E+01 SP= 0.00E+00 SK= 0.00E+00
1125 T= 396. E= -.73553722E+03 F= -.74101602E+03 E0= -.74101602E+03 EK= 0.54788E+01 SP= 0.00E+00 SK= 0.00E+00
1126 T= 391. E= -.73563427E+03 F= -.74103689E+03 E0= -.74103689E+03 EK= 0.54026E+01 SP= 0.00E+00 SK= 0.00E+00
1127 T= 405. E= -.73554498E+03 F= -.74114417E+03 E0= -.74114417E+03 EK= 0.55992E+01 SP= 0.00E+00 SK= 0.00E+00
1128 T= 400. E= -.73558621E+03 F= -.74111366E+03 E0= -.74111366E+03 EK= 0.55275E+01 SP= 0.00E+00 SK= 0.00E+00
1129 T= 389. E= -.73572970E+03 F= -.74111535E+03 E0= -.74111535E+03 EK= 0.53857E+01 SP= 0.00E+00 SK= 0.00E+00
1130 T= 366. E= -.73600144E+03 F= -.74106152E+03 E0= -.74106152E+03 EK= 0.50601E+01 SP= 0.00E+00 SK= 0.00E+00
1131 T= 322. E= -.73612857E+03 F= -.74057971E+03 E0= -.74057971E+03 EK= 0.44511E+01 SP= 0.00E+00 SK= 0.00E+00
1132 T= 335. E= -.73612354E+03 F= -.74075437E+03 E0= -.74075437E+03 EK= 0.46308E+01 SP= 0.00E+00 SK= 0.00E+00
1133 T= 370. E= -.73589892E+03 F= -.74102227E+03 E0= -.74102227E+03 EK= 0.51233E+01 SP= 0.00E+00 SK= 0.00E+00
1134 T= 374. E= -.73595396E+03 F= -.74112649E+03 E0= -.74112649E+03 EK= 0.51725E+01 SP= 0.00E+00 SK= 0.00E+00
1135 T= 377. E= -.73615587E+03 F= -.74137425E+03 E0= -.74137425E+03 EK= 0.52184E+01 SP= 0.00E+00 SK= 0.00E+00
1136 T= 374. E= -.73596273E+03 F= -.74113918E+03 E0= -.74113918E+03 EK= 0.51764E+01 SP= 0.00E+00 SK= 0.00E+00
1137 T= 362. E= -.73597366E+03 F= -.74098618E+03 E0= -.74098618E+03 EK= 0.50125E+01 SP= 0.00E+00 SK= 0.00E+00
1138 T= 344. E= -.73618041E+03 F= -.74094262E+03 E0= -.74094262E+03 EK= 0.47622E+01 SP= 0.00E+00 SK= 0.00E+00
1139 T= 354. E= -.73586907E+03 F= -.74077121E+03 E0= -.74077121E+03 EK= 0.49021E+01 SP= 0.00E+00 SK= 0.00E+00
1140 T= 393. E= -.73519590E+03 F= -.74063807E+03 E0= -.74063807E+03 EK= 0.54422E+01 SP= 0.00E+00 SK= 0.00E+00
1141 T= 415. E= -.73513794E+03 F= -.74088236E+03 E0= -.74088236E+03 EK= 0.57444E+01 SP= 0.00E+00 SK= 0.00E+00
1142 T= 399. E= -.73537224E+03 F= -.74088534E+03 E0= -.74088534E+03 EK= 0.55131E+01 SP= 0.00E+00 SK= 0.00E+00
1143 T= 376. E= -.73551309E+03 F= -.74072028E+03 E0= -.74072028E+03 EK= 0.52072E+01 SP= 0.00E+00 SK= 0.00E+00
1144 T= 385. E= -.73555631E+03 F= -.74088149E+03 E0= -.74088149E+03 EK= 0.53252E+01 SP= 0.00E+00 SK= 0.00E+00
1145 T= 373. E= -.73538578E+03 F= -.74054810E+03 E0= -.74054810E+03 EK= 0.51623E+01 SP= 0.00E+00 SK= 0.00E+00
1146 T= 358. E= -.73549151E+03 F= -.74044232E+03 E0= -.74044232E+03 EK= 0.49508E+01 SP= 0.00E+00 SK= 0.00E+00
1147 T= 359. E= -.73555068E+03 F= -.74050940E+03 E0= -.74050940E+03 EK= 0.49587E+01 SP= 0.00E+00 SK= 0.00E+00
1148 T= 359. E= -.73534329E+03 F= -.74030233E+03 E0= -.74030233E+03 EK= 0.49590E+01 SP= 0.00E+00 SK= 0.00E+00
1149 T= 382. E= -.73525113E+03 F= -.74053830E+03 E0= -.74053830E+03 EK= 0.52872E+01 SP= 0.00E+00 SK= 0.00E+00
1150 T= 397. E= -.73501178E+03 F= -.74050140E+03 E0= -.74050140E+03 EK= 0.54896E+01 SP= 0.00E+00 SK= 0.00E+00
1151 T= 421. E= -.73505698E+03 F= -.74088585E+03 E0= -.74088585E+03 EK= 0.58289E+01 SP= 0.00E+00 SK= 0.00E+00
1152 T= 410. E= -.73500702E+03 F= -.74068168E+03 E0= -.74068168E+03 EK= 0.56747E+01 SP= 0.00E+00 SK= 0.00E+00
1153 T= 407. E= -.73512669E+03 F= -.74075192E+03 E0= -.74075192E+03 EK= 0.56252E+01 SP= 0.00E+00 SK= 0.00E+00
1154 T= 379. E= -.73514483E+03 F= -.74039245E+03 E0= -.74039245E+03 EK= 0.52476E+01 SP= 0.00E+00 SK= 0.00E+00
1155 T= 380. E= -.73520475E+03 F= -.74046140E+03 E0= -.74046140E+03 EK= 0.52566E+01 SP= 0.00E+00 SK= 0.00E+00
1156 T= 362. E= -.73549311E+03 F= -.74050336E+03 E0= -.74050336E+03 EK= 0.50102E+01 SP= 0.00E+00 SK= 0.00E+00
1157 T= 368. E= -.73553715E+03 F= -.74062160E+03 E0= -.74062160E+03 EK= 0.50844E+01 SP= 0.00E+00 SK= 0.00E+00
1158 T= 399. E= -.73544634E+03 F= -.74096924E+03 E0= -.74096924E+03 EK= 0.55229E+01 SP= 0.00E+00 SK= 0.00E+00
1159 T= 400. E= -.73532190E+03 F= -.74084855E+03 E0= -.74084855E+03 EK= 0.55267E+01 SP= 0.00E+00 SK= 0.00E+00
1160 T= 389. E= -.73558649E+03 F= -.74096641E+03 E0= -.74096641E+03 EK= 0.53799E+01 SP= 0.00E+00 SK= 0.00E+00
1161 T= 386. E= -.73571791E+03 F= -.74105731E+03 E0= -.74105731E+03 EK= 0.53394E+01 SP= 0.00E+00 SK= 0.00E+00
1162 T= 391. E= -.73562865E+03 F= -.74103900E+03 E0= -.74103900E+03 EK= 0.54104E+01 SP= 0.00E+00 SK= 0.00E+00
1163 T= 414. E= -.73559075E+03 F= -.74131182E+03 E0= -.74131182E+03 EK= 0.57211E+01 SP= 0.00E+00 SK= 0.00E+00
1164 T= 399. E= -.73575939E+03 F= -.74128156E+03 E0= -.74128156E+03 EK= 0.55222E+01 SP= 0.00E+00 SK= 0.00E+00
1165 T= 415. E= -.73574621E+03 F= -.74148961E+03 E0= -.74148961E+03 EK= 0.57434E+01 SP= 0.00E+00 SK= 0.00E+00
1166 T= 424. E= -.73540016E+03 F= -.74125866E+03 E0= -.74125866E+03 EK= 0.58585E+01 SP= 0.00E+00 SK= 0.00E+00
1167 T= 413. E= -.73502602E+03 F= -.74074128E+03 E0= -.74074128E+03 EK= 0.57153E+01 SP= 0.00E+00 SK= 0.00E+00
1168 T= 413. E= -.73481550E+03 F= -.74053247E+03 E0= -.74053247E+03 EK= 0.57170E+01 SP= 0.00E+00 SK= 0.00E+00
1169 T= 368. E= -.73471259E+03 F= -.73980323E+03 E0= -.73980323E+03 EK= 0.50906E+01 SP= 0.00E+00 SK= 0.00E+00
1170 T= 370. E= -.73468124E+03 F= -.73980094E+03 E0= -.73980094E+03 EK= 0.51197E+01 SP= 0.00E+00 SK= 0.00E+00
1171 T= 382. E= -.73454708E+03 F= -.73983703E+03 E0= -.73983703E+03 EK= 0.52899E+01 SP= 0.00E+00 SK= 0.00E+00
1172 T= 403. E= -.73446248E+03 F= -.74003294E+03 E0= -.74003294E+03 EK= 0.55705E+01 SP= 0.00E+00 SK= 0.00E+00
1173 T= 398. E= -.73456810E+03 F= -.74007631E+03 E0= -.74007631E+03 EK= 0.55082E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.704808789949E+03 0.36734E+02 -0.91705E+03 5120 0.201E+02
DAV: 2 -0.745019251185E+03 -0.40210E+02 -0.40189E+02 5936 0.368E+01
DAV: 3 -0.745420170171E+03 -0.40092E+00 -0.40084E+00 6032 0.391E+00
DAV: 4 -0.745429697960E+03 -0.95278E-02 -0.95267E-02 6000 0.520E-01 0.145E+01
DAV: 5 -0.741466186474E+03 0.39635E+01 -0.40972E+00 5952 0.572E+00 0.787E+00
DAV: 6 -0.740634912737E+03 0.83127E+00 -0.55958E+00 5936 0.572E+00 0.208E+00
DAV: 7 -0.740695494978E+03 -0.60582E-01 -0.10604E+00 5856 0.238E+00 0.166E+00
DAV: 8 -0.740697458652E+03 -0.19637E-02 -0.79597E-02 6000 0.682E-01 0.866E-01
DAV: 9 -0.740695672548E+03 0.17861E-02 -0.22440E-02 5952 0.372E-01 0.352E-01
DAV: 10 -0.740694453046E+03 0.12195E-02 -0.90594E-03 6112 0.321E-01 0.137E-01
DAV: 11 -0.740694473545E+03 -0.20500E-04 -0.43381E-03 5984 0.157E-01 0.809E-02
DAV: 12 -0.740694468373E+03 0.51727E-05 -0.45991E-04 5888 0.464E-02 0.502E-02
DAV: 13 -0.740694465039E+03 0.33340E-05 -0.23671E-04 5904 0.390E-02 0.302E-02
DAV: 14 -0.740694459605E+03 0.54334E-05 -0.26390E-05 4480 0.215E-02
1174 T= 382. E= -.73541478E+03 F= -.74069446E+03 E0= -.74069842E+03 EK= 0.52797E+01 SP= 0.00E+00 SK= 0.00E+00
1175 T= 352. E= -.73504711E+03 F= -.73991759E+03 E0= -.73991759E+03 EK= 0.48705E+01 SP= 0.00E+00 SK= 0.00E+00
1176 T= 341. E= -.73548615E+03 F= -.74020931E+03 E0= -.74020931E+03 EK= 0.47232E+01 SP= 0.00E+00 SK= 0.00E+00
1177 T= 352. E= -.73561962E+03 F= -.74048379E+03 E0= -.74048379E+03 EK= 0.48642E+01 SP= 0.00E+00 SK= 0.00E+00
1178 T= 363. E= -.73566225E+03 F= -.74068476E+03 E0= -.74068476E+03 EK= 0.50225E+01 SP= 0.00E+00 SK= 0.00E+00
1179 T= 378. E= -.73569978E+03 F= -.74092914E+03 E0= -.74092914E+03 EK= 0.52294E+01 SP= 0.00E+00 SK= 0.00E+00
1180 T= 370. E= -.73558011E+03 F= -.74069090E+03 E0= -.74069090E+03 EK= 0.51108E+01 SP= 0.00E+00 SK= 0.00E+00
1181 T= 371. E= -.73572342E+03 F= -.74085777E+03 E0= -.74085777E+03 EK= 0.51344E+01 SP= 0.00E+00 SK= 0.00E+00
1182 T= 377. E= -.73570601E+03 F= -.74091420E+03 E0= -.74091420E+03 EK= 0.52082E+01 SP= 0.00E+00 SK= 0.00E+00
1183 T= 379. E= -.73564006E+03 F= -.74087591E+03 E0= -.74087591E+03 EK= 0.52358E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727194068413E+03 0.13500E+02 -0.46633E+03 5120 0.144E+02
DAV: 2 -0.744323229415E+03 -0.17129E+02 -0.17123E+02 6016 0.242E+01
DAV: 3 -0.744478524822E+03 -0.15530E+00 -0.15527E+00 6016 0.244E+00
DAV: 4 -0.744482301698E+03 -0.37769E-02 -0.37764E-02 6016 0.327E-01 0.113E+01
DAV: 5 -0.741811907046E+03 0.26704E+01 -0.31766E+00 6032 0.525E+00 0.597E+00
DAV: 6 -0.741257364969E+03 0.55454E+00 -0.37781E+00 5952 0.497E+00 0.168E+00
DAV: 7 -0.741297495058E+03 -0.40130E-01 -0.74508E-01 5984 0.192E+00 0.154E+00
DAV: 8 -0.741295063041E+03 0.24320E-02 -0.55622E-02 6016 0.493E-01 0.899E-01
DAV: 9 -0.741292871847E+03 0.21912E-02 -0.15339E-02 6016 0.347E-01 0.419E-01
DAV: 10 -0.741291181860E+03 0.16900E-02 -0.52816E-03 6176 0.261E-01 0.149E-01
DAV: 11 -0.741291188018E+03 -0.61576E-05 -0.48959E-03 5952 0.177E-01 0.800E-02
DAV: 12 -0.741291147120E+03 0.40898E-04 -0.59757E-04 5936 0.640E-02 0.431E-02
DAV: 13 -0.741291138950E+03 0.81704E-05 -0.10039E-04 6016 0.252E-02 0.242E-02
DAV: 14 -0.741291131665E+03 0.72847E-05 -0.21580E-05 4208 0.251E-02
1184 T= 403. E= -.73572352E+03 F= -.74129113E+03 E0= -.74129507E+03 EK= 0.55676E+01 SP= 0.00E+00 SK= 0.00E+00
1185 T= 405. E= -.73497807E+03 F= -.74057926E+03 E0= -.74057926E+03 EK= 0.56012E+01 SP= 0.00E+00 SK= 0.00E+00
1186 T= 417. E= -.73501847E+03 F= -.74078312E+03 E0= -.74078312E+03 EK= 0.57647E+01 SP= 0.00E+00 SK= 0.00E+00
1187 T= 414. E= -.73506821E+03 F= -.74078916E+03 E0= -.74078916E+03 EK= 0.57209E+01 SP= 0.00E+00 SK= 0.00E+00
1188 T= 394. E= -.73494127E+03 F= -.74039257E+03 E0= -.74039257E+03 EK= 0.54513E+01 SP= 0.00E+00 SK= 0.00E+00
1189 T= 410. E= -.73498375E+03 F= -.74065291E+03 E0= -.74065291E+03 EK= 0.56692E+01 SP= 0.00E+00 SK= 0.00E+00
1190 T= 393. E= -.73507914E+03 F= -.74050939E+03 E0= -.74050939E+03 EK= 0.54303E+01 SP= 0.00E+00 SK= 0.00E+00
1191 T= 372. E= -.73511182E+03 F= -.74025845E+03 E0= -.74025845E+03 EK= 0.51466E+01 SP= 0.00E+00 SK= 0.00E+00
1192 T= 368. E= -.73522856E+03 F= -.74032251E+03 E0= -.74032251E+03 EK= 0.50939E+01 SP= 0.00E+00 SK= 0.00E+00
1193 T= 371. E= -.73511702E+03 F= -.74024926E+03 E0= -.74024926E+03 EK= 0.51322E+01 SP= 0.00E+00 SK= 0.00E+00
1194 T= 389. E= -.73487399E+03 F= -.74025597E+03 E0= -.74025597E+03 EK= 0.53820E+01 SP= 0.00E+00 SK= 0.00E+00
1195 T= 396. E= -.73466873E+03 F= -.74014216E+03 E0= -.74014216E+03 EK= 0.54734E+01 SP= 0.00E+00 SK= 0.00E+00
1196 T= 411. E= -.73436893E+03 F= -.74004822E+03 E0= -.74004822E+03 EK= 0.56793E+01 SP= 0.00E+00 SK= 0.00E+00
1197 T= 406. E= -.73438827E+03 F= -.74000929E+03 E0= -.74000929E+03 EK= 0.56210E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.717389129548E+03 0.23902E+02 -0.66433E+03 5120 0.172E+02
DAV: 2 -0.744027056500E+03 -0.26638E+02 -0.26625E+02 6016 0.302E+01
DAV: 3 -0.744279752450E+03 -0.25270E+00 -0.25264E+00 6016 0.312E+00
DAV: 4 -0.744285879748E+03 -0.61273E-02 -0.61264E-02 6016 0.419E-01 0.124E+01
DAV: 5 -0.740966318089E+03 0.33196E+01 -0.36234E+00 6160 0.597E+00 0.655E+00
DAV: 6 -0.740203939400E+03 0.76238E+00 -0.43728E+00 6016 0.580E+00 0.205E+00
DAV: 7 -0.740256127887E+03 -0.52188E-01 -0.10848E+00 6000 0.235E+00 0.175E+00
DAV: 8 -0.740248956393E+03 0.71715E-02 -0.13585E-01 5968 0.613E-01 0.117E+00
DAV: 9 -0.740244914221E+03 0.40422E-02 -0.69526E-02 5888 0.649E-01 0.623E-01
DAV: 10 -0.740237580513E+03 0.73337E-02 -0.29088E-02 6016 0.503E-01 0.202E-01
DAV: 11 -0.740237349457E+03 0.23106E-03 -0.92818E-03 6016 0.283E-01 0.820E-02
DAV: 12 -0.740237468245E+03 -0.11879E-03 -0.20585E-03 5952 0.980E-02 0.803E-02
DAV: 13 -0.740237397379E+03 0.70866E-04 -0.21767E-04 6016 0.335E-02 0.396E-02
DAV: 14 -0.740237378720E+03 0.18658E-04 -0.18367E-04 6016 0.369E-02 0.247E-02
DAV: 15 -0.740237367915E+03 0.10806E-04 -0.46397E-05 4944 0.249E-02 0.154E-02
DAV: 16 -0.740237367815E+03 0.10010E-06 -0.37292E-05 4400 0.138E-02
1198 T= 409. E= -.73457453E+03 F= -.74023737E+03 E0= -.74024563E+03 EK= 0.56628E+01 SP= 0.00E+00 SK= 0.00E+00
1199 T= 416. E= -.73392306E+03 F= -.73967457E+03 E0= -.73967457E+03 EK= 0.57515E+01 SP= 0.00E+00 SK= 0.00E+00
1200 T= 425. E= -.73392777E+03 F= -.73980475E+03 E0= -.73980475E+03 EK= 0.58770E+01 SP= 0.00E+00 SK= 0.00E+00
1201 T= 423. E= -.73387386E+03 F= -.73971883E+03 E0= -.73971883E+03 EK= 0.58450E+01 SP= 0.00E+00 SK= 0.00E+00
1202 T= 422. E= -.73374855E+03 F= -.73957982E+03 E0= -.73957982E+03 EK= 0.58313E+01 SP= 0.00E+00 SK= 0.00E+00
1203 T= 421. E= -.73362477E+03 F= -.73944585E+03 E0= -.73944585E+03 EK= 0.58211E+01 SP= 0.00E+00 SK= 0.00E+00
1204 T= 424. E= -.73387719E+03 F= -.73974258E+03 E0= -.73974258E+03 EK= 0.58654E+01 SP= 0.00E+00 SK= 0.00E+00
1205 T= 407. E= -.73408380E+03 F= -.73971206E+03 E0= -.73971206E+03 EK= 0.56283E+01 SP= 0.00E+00 SK= 0.00E+00
1206 T= 409. E= -.73407590E+03 F= -.73973884E+03 E0= -.73973884E+03 EK= 0.56629E+01 SP= 0.00E+00 SK= 0.00E+00
1207 T= 408. E= -.73402274E+03 F= -.73966408E+03 E0= -.73966408E+03 EK= 0.56413E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722681913429E+03 0.17555E+02 -0.52644E+03 5120 0.152E+02
DAV: 2 -0.743331173462E+03 -0.20649E+02 -0.20639E+02 6032 0.266E+01
DAV: 3 -0.743523052527E+03 -0.19188E+00 -0.19184E+00 6016 0.273E+00
DAV: 4 -0.743527590994E+03 -0.45385E-02 -0.45379E-02 6016 0.364E-01 0.120E+01
DAV: 5 -0.740656043191E+03 0.28715E+01 -0.31515E+00 6000 0.539E+00 0.645E+00
DAV: 6 -0.739986970742E+03 0.66907E+00 -0.39232E+00 5984 0.547E+00 0.191E+00
DAV: 7 -0.740034516469E+03 -0.47546E-01 -0.94102E-01 6000 0.229E+00 0.159E+00
DAV: 8 -0.740028870135E+03 0.56463E-02 -0.74894E-02 5984 0.612E-01 0.868E-01
DAV: 9 -0.740023012476E+03 0.58577E-02 -0.25910E-02 6000 0.364E-01 0.387E-01
DAV: 10 -0.740021808235E+03 0.12042E-02 -0.43251E-03 6288 0.279E-01 0.150E-01
DAV: 11 -0.740021710167E+03 0.98068E-04 -0.60767E-03 6016 0.227E-01 0.850E-02
DAV: 12 -0.740021698290E+03 0.11877E-04 -0.11848E-03 5936 0.749E-02 0.560E-02
DAV: 13 -0.740021675072E+03 0.23218E-04 -0.99655E-05 6032 0.225E-02 0.353E-02
DAV: 14 -0.740021659854E+03 0.15219E-04 -0.79329E-05 5888 0.309E-02 0.143E-02
DAV: 15 -0.740021655514E+03 0.43399E-05 -0.18467E-05 3968 0.164E-02
1208 T= 407. E= -.73439013E+03 F= -.74002166E+03 E0= -.74002578E+03 EK= 0.56315E+01 SP= 0.00E+00 SK= 0.00E+00
1209 T= 424. E= -.73376812E+03 F= -.73963342E+03 E0= -.73963342E+03 EK= 0.58653E+01 SP= 0.00E+00 SK= 0.00E+00
1210 T= 427. E= -.73390268E+03 F= -.73980310E+03 E0= -.73980310E+03 EK= 0.59004E+01 SP= 0.00E+00 SK= 0.00E+00
1211 T= 428. E= -.73389906E+03 F= -.73981552E+03 E0= -.73981552E+03 EK= 0.59165E+01 SP= 0.00E+00 SK= 0.00E+00
1212 T= 413. E= -.73402594E+03 F= -.73973530E+03 E0= -.73973530E+03 EK= 0.57094E+01 SP= 0.00E+00 SK= 0.00E+00
1213 T= 390. E= -.73414247E+03 F= -.73954331E+03 E0= -.73954331E+03 EK= 0.54008E+01 SP= 0.00E+00 SK= 0.00E+00
1214 T= 380. E= -.73426079E+03 F= -.73952256E+03 E0= -.73952256E+03 EK= 0.52618E+01 SP= 0.00E+00 SK= 0.00E+00
1215 T= 367. E= -.73448677E+03 F= -.73956056E+03 E0= -.73956056E+03 EK= 0.50738E+01 SP= 0.00E+00 SK= 0.00E+00
1216 T= 359. E= -.73468212E+03 F= -.73964923E+03 E0= -.73964923E+03 EK= 0.49671E+01 SP= 0.00E+00 SK= 0.00E+00
1217 T= 368. E= -.73482616E+03 F= -.73991018E+03 E0= -.73991018E+03 EK= 0.50840E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720722048880E+03 0.19300E+02 -0.57571E+03 5120 0.159E+02
DAV: 2 -0.743631238869E+03 -0.22909E+02 -0.22900E+02 6016 0.278E+01
DAV: 3 -0.743850607591E+03 -0.21937E+00 -0.21934E+00 6016 0.288E+00
DAV: 4 -0.743856027813E+03 -0.54202E-02 -0.54197E-02 6016 0.392E-01 0.118E+01
DAV: 5 -0.740918153366E+03 0.29379E+01 -0.32552E+00 6048 0.545E+00 0.627E+00
DAV: 6 -0.740297775168E+03 0.62038E+00 -0.42250E+00 6000 0.542E+00 0.173E+00
DAV: 7 -0.740347582858E+03 -0.49808E-01 -0.88988E-01 5936 0.211E+00 0.159E+00
DAV: 8 -0.740344964401E+03 0.26185E-02 -0.66264E-02 5936 0.556E-01 0.861E-01
DAV: 9 -0.740341986021E+03 0.29784E-02 -0.17213E-02 5952 0.306E-01 0.373E-01
DAV: 10 -0.740341341943E+03 0.64408E-03 -0.39889E-03 6416 0.217E-01 0.114E-01
DAV: 11 -0.740341386423E+03 -0.44480E-04 -0.31883E-03 6000 0.146E-01 0.612E-02
DAV: 12 -0.740341369381E+03 0.17042E-04 -0.48414E-04 5936 0.494E-02 0.325E-02
DAV: 13 -0.740341367403E+03 0.19780E-05 -0.10016E-04 5936 0.226E-02 0.195E-02
DAV: 14 -0.740341365753E+03 0.16497E-05 -0.14301E-05 3952 0.171E-02
1218 T= 381. E= -.73507159E+03 F= -.74034137E+03 E0= -.74034533E+03 EK= 0.52698E+01 SP= 0.00E+00 SK= 0.00E+00
1219 T= 387. E= -.73492192E+03 F= -.74027609E+03 E0= -.74027609E+03 EK= 0.53542E+01 SP= 0.00E+00 SK= 0.00E+00
1220 T= 384. E= -.73509686E+03 F= -.74040726E+03 E0= -.74040726E+03 EK= 0.53104E+01 SP= 0.00E+00 SK= 0.00E+00
1221 T= 397. E= -.73509164E+03 F= -.74057875E+03 E0= -.74057875E+03 EK= 0.54871E+01 SP= 0.00E+00 SK= 0.00E+00
1222 T= 401. E= -.73508363E+03 F= -.74062767E+03 E0= -.74062767E+03 EK= 0.55440E+01 SP= 0.00E+00 SK= 0.00E+00
1223 T= 394. E= -.73543091E+03 F= -.74087556E+03 E0= -.74087556E+03 EK= 0.54446E+01 SP= 0.00E+00 SK= 0.00E+00
1224 T= 391. E= -.73554566E+03 F= -.74095106E+03 E0= -.74095106E+03 EK= 0.54054E+01 SP= 0.00E+00 SK= 0.00E+00
1225 T= 402. E= -.73558807E+03 F= -.74114345E+03 E0= -.74114345E+03 EK= 0.55554E+01 SP= 0.00E+00 SK= 0.00E+00
1226 T= 378. E= -.73593387E+03 F= -.74116034E+03 E0= -.74116034E+03 EK= 0.52265E+01 SP= 0.00E+00 SK= 0.00E+00
1227 T= 346. E= -.73610831E+03 F= -.74089205E+03 E0= -.74089205E+03 EK= 0.47837E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724254096576E+03 0.16087E+02 -0.52406E+03 5120 0.152E+02
DAV: 2 -0.744599305372E+03 -0.20345E+02 -0.20335E+02 5920 0.265E+01
DAV: 3 -0.744801392575E+03 -0.20209E+00 -0.20205E+00 6112 0.276E+00
DAV: 4 -0.744805868332E+03 -0.44758E-02 -0.44753E-02 6016 0.363E-01 0.121E+01
DAV: 5 -0.741790350677E+03 0.30155E+01 -0.34403E+00 6160 0.563E+00 0.633E+00
DAV: 6 -0.741154848983E+03 0.63550E+00 -0.41449E+00 5984 0.517E+00 0.183E+00
DAV: 7 -0.741192907646E+03 -0.38059E-01 -0.82706E-01 5792 0.215E+00 0.150E+00
DAV: 8 -0.741192213776E+03 0.69387E-03 -0.75995E-02 5888 0.650E-01 0.716E-01
DAV: 9 -0.741189206947E+03 0.30068E-02 -0.15415E-02 6000 0.294E-01 0.324E-01
DAV: 10 -0.741188617814E+03 0.58913E-03 -0.42192E-03 6000 0.223E-01 0.100E-01
DAV: 11 -0.741188658962E+03 -0.41148E-04 -0.31654E-03 6016 0.142E-01 0.625E-02
DAV: 12 -0.741188639458E+03 0.19504E-04 -0.39210E-04 5952 0.435E-02 0.385E-02
DAV: 13 -0.741188629228E+03 0.10230E-04 -0.11838E-04 6016 0.265E-02 0.197E-02
DAV: 14 -0.741188626233E+03 0.29953E-05 -0.15944E-05 4096 0.198E-02
1228 T= 367. E= -.73611681E+03 F= -.74118863E+03 E0= -.74119250E+03 EK= 0.50718E+01 SP= 0.00E+00 SK= 0.00E+00
1229 T= 382. E= -.73521460E+03 F= -.74049222E+03 E0= -.74049222E+03 EK= 0.52776E+01 SP= 0.00E+00 SK= 0.00E+00
1230 T= 372. E= -.73506317E+03 F= -.74021295E+03 E0= -.74021295E+03 EK= 0.51498E+01 SP= 0.00E+00 SK= 0.00E+00
1231 T= 398. E= -.73483574E+03 F= -.74034106E+03 E0= -.74034106E+03 EK= 0.55053E+01 SP= 0.00E+00 SK= 0.00E+00
1232 T= 417. E= -.73443933E+03 F= -.74020322E+03 E0= -.74020322E+03 EK= 0.57639E+01 SP= 0.00E+00 SK= 0.00E+00
1233 T= 413. E= -.73434447E+03 F= -.74005400E+03 E0= -.74005400E+03 EK= 0.57095E+01 SP= 0.00E+00 SK= 0.00E+00
1234 T= 389. E= -.73443158E+03 F= -.73981164E+03 E0= -.73981164E+03 EK= 0.53801E+01 SP= 0.00E+00 SK= 0.00E+00
1235 T= 389. E= -.73421202E+03 F= -.73959526E+03 E0= -.73959526E+03 EK= 0.53832E+01 SP= 0.00E+00 SK= 0.00E+00
1236 T= 411. E= -.73395467E+03 F= -.73963785E+03 E0= -.73963785E+03 EK= 0.56832E+01 SP= 0.00E+00 SK= 0.00E+00
1237 T= 414. E= -.73401671E+03 F= -.73974551E+03 E0= -.73974551E+03 EK= 0.57288E+01 SP= 0.00E+00 SK= 0.00E+00
1238 T= 411. E= -.73410725E+03 F= -.73979459E+03 E0= -.73979459E+03 EK= 0.56873E+01 SP= 0.00E+00 SK= 0.00E+00
1239 T= 406. E= -.73412020E+03 F= -.73973755E+03 E0= -.73973755E+03 EK= 0.56173E+01 SP= 0.00E+00 SK= 0.00E+00
1240 T= 410. E= -.73422631E+03 F= -.73989702E+03 E0= -.73989702E+03 EK= 0.56707E+01 SP= 0.00E+00 SK= 0.00E+00
1241 T= 448. E= -.73402041E+03 F= -.74021413E+03 E0= -.74021413E+03 EK= 0.61937E+01 SP= 0.00E+00 SK= 0.00E+00
1242 T= 437. E= -.73403290E+03 F= -.74007119E+03 E0= -.74007119E+03 EK= 0.60383E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720888704389E+03 0.20300E+02 -0.58669E+03 5120 0.161E+02
DAV: 2 -0.743889720195E+03 -0.23001E+02 -0.22991E+02 5920 0.278E+01
DAV: 3 -0.744114304260E+03 -0.22458E+00 -0.22454E+00 6128 0.290E+00
DAV: 4 -0.744119635763E+03 -0.53315E-02 -0.53309E-02 6032 0.382E-01 0.120E+01
DAV: 5 -0.741265718717E+03 0.28539E+01 -0.34650E+00 6080 0.530E+00 0.641E+00
DAV: 6 -0.740679052306E+03 0.58667E+00 -0.40257E+00 5984 0.492E+00 0.180E+00
DAV: 7 -0.740716689529E+03 -0.37637E-01 -0.72541E-01 5888 0.195E+00 0.146E+00
DAV: 8 -0.740717297482E+03 -0.60795E-03 -0.61619E-02 6000 0.524E-01 0.749E-01
DAV: 9 -0.740716107673E+03 0.11898E-02 -0.11020E-02 5984 0.318E-01 0.345E-01
DAV: 10 -0.740715195358E+03 0.91231E-03 -0.44211E-03 6144 0.213E-01 0.104E-01
DAV: 11 -0.740715266936E+03 -0.71577E-04 -0.25381E-03 6016 0.119E-01 0.606E-02
DAV: 12 -0.740715257791E+03 0.91442E-05 -0.18720E-04 5952 0.339E-02 0.381E-02
DAV: 13 -0.740715257004E+03 0.78764E-06 -0.76033E-05 5504 0.224E-02
1243 T= 422. E= -.73488444E+03 F= -.74071526E+03 E0= -.74071916E+03 EK= 0.58308E+01 SP= 0.00E+00 SK= 0.00E+00
1244 T= 407. E= -.73427847E+03 F= -.73990808E+03 E0= -.73990808E+03 EK= 0.56296E+01 SP= 0.00E+00 SK= 0.00E+00
1245 T= 367. E= -.73456429E+03 F= -.73963722E+03 E0= -.73963722E+03 EK= 0.50729E+01 SP= 0.00E+00 SK= 0.00E+00
1246 T= 365. E= -.73492093E+03 F= -.73997047E+03 E0= -.73997047E+03 EK= 0.50495E+01 SP= 0.00E+00 SK= 0.00E+00
1247 T= 370. E= -.73484991E+03 F= -.73996726E+03 E0= -.73996726E+03 EK= 0.51174E+01 SP= 0.00E+00 SK= 0.00E+00
1248 T= 387. E= -.73482103E+03 F= -.74016992E+03 E0= -.74016992E+03 EK= 0.53489E+01 SP= 0.00E+00 SK= 0.00E+00
1249 T= 408. E= -.73493321E+03 F= -.74057585E+03 E0= -.74057585E+03 EK= 0.56426E+01 SP= 0.00E+00 SK= 0.00E+00
1250 T= 391. E= -.73499292E+03 F= -.74040369E+03 E0= -.74040369E+03 EK= 0.54108E+01 SP= 0.00E+00 SK= 0.00E+00
1251 T= 401. E= -.73513333E+03 F= -.74068545E+03 E0= -.74068545E+03 EK= 0.55521E+01 SP= 0.00E+00 SK= 0.00E+00
1252 T= 405. E= -.73539782E+03 F= -.74099309E+03 E0= -.74099309E+03 EK= 0.55953E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729566413595E+03 0.11149E+02 -0.41715E+03 5120 0.136E+02
DAV: 2 -0.744106631557E+03 -0.14540E+02 -0.14535E+02 6016 0.223E+01
DAV: 3 -0.744240375296E+03 -0.13374E+00 -0.13372E+00 6016 0.226E+00
DAV: 4 -0.744243659108E+03 -0.32838E-02 -0.32834E-02 6016 0.305E-01 0.111E+01
DAV: 5 -0.741719107488E+03 0.25246E+01 -0.30320E+00 6272 0.540E+00 0.587E+00
DAV: 6 -0.741234105163E+03 0.48500E+00 -0.36664E+00 5952 0.501E+00 0.172E+00
DAV: 7 -0.741266084280E+03 -0.31979E-01 -0.78385E-01 5904 0.210E+00 0.151E+00
DAV: 8 -0.741265591168E+03 0.49311E-03 -0.75550E-02 5984 0.581E-01 0.825E-01
DAV: 9 -0.741264579564E+03 0.10116E-02 -0.34729E-02 5952 0.389E-01 0.455E-01
DAV: 10 -0.741261513404E+03 0.30662E-02 -0.15454E-02 5840 0.306E-01 0.189E-01
DAV: 11 -0.741261389122E+03 0.12428E-03 -0.62383E-03 6032 0.188E-01 0.104E-01
DAV: 12 -0.741261332575E+03 0.56547E-04 -0.20745E-03 5760 0.106E-01 0.611E-02
DAV: 13 -0.741261286328E+03 0.46247E-04 -0.27532E-04 5920 0.383E-02 0.335E-02
DAV: 14 -0.741261253935E+03 0.32393E-04 -0.23371E-04 5888 0.396E-02 0.229E-02
DAV: 15 -0.741261245306E+03 0.86291E-05 -0.71374E-05 5488 0.275E-02
1253 T= 366. E= -.73619284E+03 F= -.74126125E+03 E0= -.74127298E+03 EK= 0.50684E+01 SP= 0.00E+00 SK= 0.00E+00
1254 T= 365. E= -.73595918E+03 F= -.74100569E+03 E0= -.74100569E+03 EK= 0.50465E+01 SP= 0.00E+00 SK= 0.00E+00
1255 T= 374. E= -.73595959E+03 F= -.74113035E+03 E0= -.74113035E+03 EK= 0.51708E+01 SP= 0.00E+00 SK= 0.00E+00
1256 T= 359. E= -.73620953E+03 F= -.74116989E+03 E0= -.74116989E+03 EK= 0.49604E+01 SP= 0.00E+00 SK= 0.00E+00
1257 T= 360. E= -.73639906E+03 F= -.74137151E+03 E0= -.74137151E+03 EK= 0.49725E+01 SP= 0.00E+00 SK= 0.00E+00
1258 T= 345. E= -.73635436E+03 F= -.74112811E+03 E0= -.74112811E+03 EK= 0.47737E+01 SP= 0.00E+00 SK= 0.00E+00
1259 T= 348. E= -.73621948E+03 F= -.74103256E+03 E0= -.74103256E+03 EK= 0.48131E+01 SP= 0.00E+00 SK= 0.00E+00
1260 T= 354. E= -.73611408E+03 F= -.74100996E+03 E0= -.74100996E+03 EK= 0.48959E+01 SP= 0.00E+00 SK= 0.00E+00
1261 T= 349. E= -.73609719E+03 F= -.74092171E+03 E0= -.74092171E+03 EK= 0.48245E+01 SP= 0.00E+00 SK= 0.00E+00
1262 T= 361. E= -.73587034E+03 F= -.74086988E+03 E0= -.74086988E+03 EK= 0.49995E+01 SP= 0.00E+00 SK= 0.00E+00
1263 T= 369. E= -.73558283E+03 F= -.74069308E+03 E0= -.74069308E+03 EK= 0.51102E+01 SP= 0.00E+00 SK= 0.00E+00
1264 T= 366. E= -.73541462E+03 F= -.74048161E+03 E0= -.74048161E+03 EK= 0.50670E+01 SP= 0.00E+00 SK= 0.00E+00
1265 T= 364. E= -.73544538E+03 F= -.74047402E+03 E0= -.74047402E+03 EK= 0.50286E+01 SP= 0.00E+00 SK= 0.00E+00
1266 T= 366. E= -.73580182E+03 F= -.74086955E+03 E0= -.74086955E+03 EK= 0.50677E+01 SP= 0.00E+00 SK= 0.00E+00
1267 T= 360. E= -.73616272E+03 F= -.74113660E+03 E0= -.74113660E+03 EK= 0.49739E+01 SP= 0.00E+00 SK= 0.00E+00
1268 T= 354. E= -.73625987E+03 F= -.74115087E+03 E0= -.74115087E+03 EK= 0.48910E+01 SP= 0.00E+00 SK= 0.00E+00
1269 T= 370. E= -.73602747E+03 F= -.74114166E+03 E0= -.74114166E+03 EK= 0.51142E+01 SP= 0.00E+00 SK= 0.00E+00
1270 T= 372. E= -.73575267E+03 F= -.74090009E+03 E0= -.74090009E+03 EK= 0.51474E+01 SP= 0.00E+00 SK= 0.00E+00
1271 T= 353. E= -.73570467E+03 F= -.74058508E+03 E0= -.74058508E+03 EK= 0.48804E+01 SP= 0.00E+00 SK= 0.00E+00
1272 T= 341. E= -.73581895E+03 F= -.74053615E+03 E0= -.74053615E+03 EK= 0.47172E+01 SP= 0.00E+00 SK= 0.00E+00
1273 T= 332. E= -.73576434E+03 F= -.74035301E+03 E0= -.74035301E+03 EK= 0.45887E+01 SP= 0.00E+00 SK= 0.00E+00
1274 T= 342. E= -.73566411E+03 F= -.74039951E+03 E0= -.74039951E+03 EK= 0.47354E+01 SP= 0.00E+00 SK= 0.00E+00
1275 T= 361. E= -.73574293E+03 F= -.74073180E+03 E0= -.74073180E+03 EK= 0.49889E+01 SP= 0.00E+00 SK= 0.00E+00
1276 T= 364. E= -.73588361E+03 F= -.74092273E+03 E0= -.74092273E+03 EK= 0.50391E+01 SP= 0.00E+00 SK= 0.00E+00
1277 T= 376. E= -.73608932E+03 F= -.74128350E+03 E0= -.74128350E+03 EK= 0.51942E+01 SP= 0.00E+00 SK= 0.00E+00
1278 T= 388. E= -.73632681E+03 F= -.74169110E+03 E0= -.74169110E+03 EK= 0.53643E+01 SP= 0.00E+00 SK= 0.00E+00
1279 T= 390. E= -.73648755E+03 F= -.74187524E+03 E0= -.74187524E+03 EK= 0.53877E+01 SP= 0.00E+00 SK= 0.00E+00
1280 T= 382. E= -.73670520E+03 F= -.74198879E+03 E0= -.74198879E+03 EK= 0.52836E+01 SP= 0.00E+00 SK= 0.00E+00
1281 T= 379. E= -.73672071E+03 F= -.74196798E+03 E0= -.74196798E+03 EK= 0.52473E+01 SP= 0.00E+00 SK= 0.00E+00
1282 T= 367. E= -.73682694E+03 F= -.74190103E+03 E0= -.74190103E+03 EK= 0.50741E+01 SP= 0.00E+00 SK= 0.00E+00
1283 T= 363. E= -.73680524E+03 F= -.74182632E+03 E0= -.74182632E+03 EK= 0.50211E+01 SP= 0.00E+00 SK= 0.00E+00
1284 T= 394. E= -.73638347E+03 F= -.74182738E+03 E0= -.74182738E+03 EK= 0.54439E+01 SP= 0.00E+00 SK= 0.00E+00
1285 T= 405. E= -.73613816E+03 F= -.74173884E+03 E0= -.74173884E+03 EK= 0.56007E+01 SP= 0.00E+00 SK= 0.00E+00
1286 T= 382. E= -.73622275E+03 F= -.74150796E+03 E0= -.74150796E+03 EK= 0.52852E+01 SP= 0.00E+00 SK= 0.00E+00
1287 T= 350. E= -.73647821E+03 F= -.74131297E+03 E0= -.74131297E+03 EK= 0.48348E+01 SP= 0.00E+00 SK= 0.00E+00
1288 T= 329. E= -.73645209E+03 F= -.74099693E+03 E0= -.74099693E+03 EK= 0.45448E+01 SP= 0.00E+00 SK= 0.00E+00
1289 T= 326. E= -.73624255E+03 F= -.74075580E+03 E0= -.74075580E+03 EK= 0.45132E+01 SP= 0.00E+00 SK= 0.00E+00
1290 T= 336. E= -.73623355E+03 F= -.74088591E+03 E0= -.74088591E+03 EK= 0.46524E+01 SP= 0.00E+00 SK= 0.00E+00
1291 T= 352. E= -.73623875E+03 F= -.74110765E+03 E0= -.74110765E+03 EK= 0.48689E+01 SP= 0.00E+00 SK= 0.00E+00
1292 T= 356. E= -.73632998E+03 F= -.74125010E+03 E0= -.74125010E+03 EK= 0.49201E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714440454916E+03 0.26821E+02 -0.73657E+03 5120 0.180E+02
DAV: 2 -0.745519154782E+03 -0.31079E+02 -0.31062E+02 6000 0.324E+01
DAV: 3 -0.745823833185E+03 -0.30468E+00 -0.30461E+00 6064 0.338E+00
DAV: 4 -0.745830817376E+03 -0.69842E-02 -0.69833E-02 6032 0.449E-01 0.136E+01
DAV: 5 -0.742339139017E+03 0.34917E+01 -0.41989E+00 5856 0.573E+00 0.720E+00
DAV: 6 -0.741674246194E+03 0.66489E+00 -0.42803E+00 6000 0.489E+00 0.223E+00
DAV: 7 -0.741707214252E+03 -0.32968E-01 -0.75538E-01 5760 0.210E+00 0.156E+00
DAV: 8 -0.741711345867E+03 -0.41316E-02 -0.86805E-02 5776 0.681E-01 0.639E-01
DAV: 9 -0.741708138791E+03 0.32071E-02 -0.13378E-02 6048 0.284E-01 0.264E-01
DAV: 10 -0.741708149316E+03 -0.10525E-04 -0.33330E-03 5936 0.162E-01 0.820E-02
DAV: 11 -0.741708179226E+03 -0.29910E-04 -0.13292E-03 5968 0.840E-02 0.511E-02
DAV: 12 -0.741708177244E+03 0.19818E-05 -0.13905E-04 6016 0.251E-02 0.316E-02
DAV: 13 -0.741708175868E+03 0.13764E-05 -0.63182E-05 5552 0.232E-02
1293 T= 357. E= -.73677192E+03 F= -.74170818E+03 E0= -.74171210E+03 EK= 0.49363E+01 SP= 0.00E+00 SK= 0.00E+00
1294 T= 360. E= -.73607910E+03 F= -.74106331E+03 E0= -.74106331E+03 EK= 0.49842E+01 SP= 0.00E+00 SK= 0.00E+00
1295 T= 381. E= -.73609626E+03 F= -.74136913E+03 E0= -.74136913E+03 EK= 0.52729E+01 SP= 0.00E+00 SK= 0.00E+00
1296 T= 388. E= -.73605214E+03 F= -.74141464E+03 E0= -.74141464E+03 EK= 0.53625E+01 SP= 0.00E+00 SK= 0.00E+00
1297 T= 409. E= -.73584527E+03 F= -.74149933E+03 E0= -.74149933E+03 EK= 0.56541E+01 SP= 0.00E+00 SK= 0.00E+00
1298 T= 412. E= -.73575925E+03 F= -.74145125E+03 E0= -.74145125E+03 EK= 0.56920E+01 SP= 0.00E+00 SK= 0.00E+00
1299 T= 411. E= -.73566927E+03 F= -.74135282E+03 E0= -.74135282E+03 EK= 0.56836E+01 SP= 0.00E+00 SK= 0.00E+00
1300 T= 414. E= -.73563493E+03 F= -.74136153E+03 E0= -.74136153E+03 EK= 0.57266E+01 SP= 0.00E+00 SK= 0.00E+00
1301 T= 419. E= -.73571701E+03 F= -.74151607E+03 E0= -.74151607E+03 EK= 0.57991E+01 SP= 0.00E+00 SK= 0.00E+00
1302 T= 386. E= -.73596475E+03 F= -.74130515E+03 E0= -.74130515E+03 EK= 0.53404E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727621430114E+03 0.14087E+02 -0.46585E+03 5120 0.144E+02
DAV: 2 -0.744887744442E+03 -0.17266E+02 -0.17259E+02 5952 0.244E+01
DAV: 3 -0.745053334127E+03 -0.16559E+00 -0.16556E+00 6080 0.249E+00
DAV: 4 -0.745057237206E+03 -0.39031E-02 -0.39028E-02 6064 0.335E-01 0.118E+01
DAV: 5 -0.742079638999E+03 0.29776E+01 -0.35576E+00 6000 0.565E+00 0.624E+00
DAV: 6 -0.741483434690E+03 0.59620E+00 -0.40437E+00 5952 0.520E+00 0.194E+00
DAV: 7 -0.741517410752E+03 -0.33976E-01 -0.84024E-01 5840 0.215E+00 0.161E+00
DAV: 8 -0.741512958084E+03 0.44527E-02 -0.78535E-02 6096 0.676E-01 0.806E-01
DAV: 9 -0.741509814504E+03 0.31436E-02 -0.52047E-02 5808 0.418E-01 0.543E-01
DAV: 10 -0.741506957851E+03 0.28567E-02 -0.27048E-02 5952 0.232E-01 0.210E-01
DAV: 11 -0.741506532502E+03 0.42535E-03 -0.27384E-03 6160 0.186E-01 0.828E-02
DAV: 12 -0.741506577076E+03 -0.44573E-04 -0.20255E-03 5920 0.113E-01 0.685E-02
DAV: 13 -0.741506548090E+03 0.28986E-04 -0.24350E-04 6016 0.342E-02 0.459E-02
DAV: 14 -0.741506522435E+03 0.25655E-04 -0.15356E-04 6016 0.306E-02 0.185E-02
DAV: 15 -0.741506517460E+03 0.49750E-05 -0.22955E-05 4176 0.224E-02
1303 T= 350. E= -.73667257E+03 F= -.74150652E+03 E0= -.74151471E+03 EK= 0.48339E+01 SP= 0.00E+00 SK= 0.00E+00
1304 T= 333. E= -.73612981E+03 F= -.74073007E+03 E0= -.74073007E+03 EK= 0.46003E+01 SP= 0.00E+00 SK= 0.00E+00
1305 T= 344. E= -.73598226E+03 F= -.74074382E+03 E0= -.74074382E+03 EK= 0.47616E+01 SP= 0.00E+00 SK= 0.00E+00
1306 T= 367. E= -.73579681E+03 F= -.74086954E+03 E0= -.74086954E+03 EK= 0.50727E+01 SP= 0.00E+00 SK= 0.00E+00
1307 T= 380. E= -.73563627E+03 F= -.74089701E+03 E0= -.74089701E+03 EK= 0.52607E+01 SP= 0.00E+00 SK= 0.00E+00
1308 T= 393. E= -.73543285E+03 F= -.74087525E+03 E0= -.74087525E+03 EK= 0.54424E+01 SP= 0.00E+00 SK= 0.00E+00
1309 T= 408. E= -.73514320E+03 F= -.74078955E+03 E0= -.74078955E+03 EK= 0.56464E+01 SP= 0.00E+00 SK= 0.00E+00
1310 T= 411. E= -.73518372E+03 F= -.74086897E+03 E0= -.74086897E+03 EK= 0.56852E+01 SP= 0.00E+00 SK= 0.00E+00
1311 T= 405. E= -.73533440E+03 F= -.74093085E+03 E0= -.74093085E+03 EK= 0.55964E+01 SP= 0.00E+00 SK= 0.00E+00
1312 T= 401. E= -.73540922E+03 F= -.74095784E+03 E0= -.74095784E+03 EK= 0.55486E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725759643788E+03 0.15747E+02 -0.48712E+03 5120 0.147E+02
DAV: 2 -0.744619091640E+03 -0.18859E+02 -0.18853E+02 6016 0.254E+01
DAV: 3 -0.744795877664E+03 -0.17679E+00 -0.17676E+00 6016 0.261E+00
DAV: 4 -0.744800157161E+03 -0.42795E-02 -0.42792E-02 6048 0.351E-01 0.114E+01
DAV: 5 -0.741954660654E+03 0.28455E+01 -0.31670E+00 6272 0.558E+00 0.611E+00
DAV: 6 -0.741337527512E+03 0.61713E+00 -0.51022E+00 5984 0.581E+00 0.188E+00
DAV: 7 -0.741386044461E+03 -0.48517E-01 -0.98432E-01 5904 0.217E+00 0.181E+00
DAV: 8 -0.741379841774E+03 0.62027E-02 -0.71478E-02 6064 0.554E-01 0.116E+00
DAV: 9 -0.741376546605E+03 0.32952E-02 -0.20938E-02 6016 0.402E-01 0.600E-01
DAV: 10 -0.741373653109E+03 0.28935E-02 -0.93648E-03 5968 0.297E-01 0.203E-01
DAV: 11 -0.741373471703E+03 0.18141E-03 -0.70294E-03 6016 0.222E-01 0.814E-02
DAV: 12 -0.741373449469E+03 0.22233E-04 -0.12480E-03 5936 0.998E-02 0.379E-02
DAV: 13 -0.741373441372E+03 0.80979E-05 -0.16248E-04 6016 0.311E-02 0.241E-02
DAV: 14 -0.741373431198E+03 0.10173E-04 -0.46082E-05 5344 0.245E-02 0.106E-02
DAV: 15 -0.741373427605E+03 0.35930E-05 -0.17749E-05 3984 0.199E-02
1313 T= 378. E= -.73614530E+03 F= -.74137343E+03 E0= -.74137730E+03 EK= 0.52281E+01 SP= 0.00E+00 SK= 0.00E+00
1314 T= 375. E= -.73556009E+03 F= -.74075293E+03 E0= -.74075293E+03 EK= 0.51928E+01 SP= 0.00E+00 SK= 0.00E+00
1315 T= 381. E= -.73542357E+03 F= -.74069875E+03 E0= -.74069875E+03 EK= 0.52752E+01 SP= 0.00E+00 SK= 0.00E+00
1316 T= 354. E= -.73538056E+03 F= -.74027179E+03 E0= -.74027179E+03 EK= 0.48912E+01 SP= 0.00E+00 SK= 0.00E+00
1317 T= 341. E= -.73543689E+03 F= -.74015446E+03 E0= -.74015446E+03 EK= 0.47176E+01 SP= 0.00E+00 SK= 0.00E+00
1318 T= 351. E= -.73524602E+03 F= -.74009682E+03 E0= -.74009682E+03 EK= 0.48508E+01 SP= 0.00E+00 SK= 0.00E+00
1319 T= 369. E= -.73495118E+03 F= -.74005246E+03 E0= -.74005246E+03 EK= 0.51013E+01 SP= 0.00E+00 SK= 0.00E+00
1320 T= 390. E= -.73480195E+03 F= -.74018942E+03 E0= -.74018942E+03 EK= 0.53875E+01 SP= 0.00E+00 SK= 0.00E+00
1321 T= 407. E= -.73480192E+03 F= -.74042535E+03 E0= -.74042535E+03 EK= 0.56234E+01 SP= 0.00E+00 SK= 0.00E+00
1322 T= 395. E= -.73489452E+03 F= -.74035614E+03 E0= -.74035614E+03 EK= 0.54616E+01 SP= 0.00E+00 SK= 0.00E+00
1323 T= 402. E= -.73495547E+03 F= -.74050962E+03 E0= -.74050962E+03 EK= 0.55541E+01 SP= 0.00E+00 SK= 0.00E+00
1324 T= 395. E= -.73505385E+03 F= -.74051806E+03 E0= -.74051806E+03 EK= 0.54642E+01 SP= 0.00E+00 SK= 0.00E+00
1325 T= 368. E= -.73542562E+03 F= -.74051240E+03 E0= -.74051240E+03 EK= 0.50868E+01 SP= 0.00E+00 SK= 0.00E+00
1326 T= 363. E= -.73575268E+03 F= -.74077929E+03 E0= -.74077929E+03 EK= 0.50266E+01 SP= 0.00E+00 SK= 0.00E+00
1327 T= 366. E= -.73603959E+03 F= -.74110739E+03 E0= -.74110739E+03 EK= 0.50678E+01 SP= 0.00E+00 SK= 0.00E+00
1328 T= 371. E= -.73622012E+03 F= -.74134636E+03 E0= -.74134636E+03 EK= 0.51262E+01 SP= 0.00E+00 SK= 0.00E+00
1329 T= 381. E= -.73633194E+03 F= -.74160265E+03 E0= -.74160265E+03 EK= 0.52707E+01 SP= 0.00E+00 SK= 0.00E+00
1330 T= 376. E= -.73637967E+03 F= -.74157638E+03 E0= -.74157638E+03 EK= 0.51967E+01 SP= 0.00E+00 SK= 0.00E+00
1331 T= 399. E= -.73607291E+03 F= -.74159332E+03 E0= -.74159332E+03 EK= 0.55204E+01 SP= 0.00E+00 SK= 0.00E+00
1332 T= 405. E= -.73598751E+03 F= -.74159460E+03 E0= -.74159460E+03 EK= 0.56071E+01 SP= 0.00E+00 SK= 0.00E+00
1333 T= 370. E= -.73603617E+03 F= -.74114696E+03 E0= -.74114696E+03 EK= 0.51108E+01 SP= 0.00E+00 SK= 0.00E+00
1334 T= 371. E= -.73599254E+03 F= -.74112824E+03 E0= -.74112824E+03 EK= 0.51357E+01 SP= 0.00E+00 SK= 0.00E+00
1335 T= 384. E= -.73568512E+03 F= -.74099215E+03 E0= -.74099215E+03 EK= 0.53070E+01 SP= 0.00E+00 SK= 0.00E+00
1336 T= 403. E= -.73534050E+03 F= -.74092026E+03 E0= -.74092026E+03 EK= 0.55798E+01 SP= 0.00E+00 SK= 0.00E+00
1337 T= 423. E= -.73527406E+03 F= -.74113103E+03 E0= -.74113103E+03 EK= 0.58570E+01 SP= 0.00E+00 SK= 0.00E+00
1338 T= 406. E= -.73528213E+03 F= -.74090120E+03 E0= -.74090120E+03 EK= 0.56191E+01 SP= 0.00E+00 SK= 0.00E+00
1339 T= 420. E= -.73534610E+03 F= -.74115275E+03 E0= -.74115275E+03 EK= 0.58066E+01 SP= 0.00E+00 SK= 0.00E+00
1340 T= 441. E= -.73530209E+03 F= -.74139490E+03 E0= -.74139490E+03 EK= 0.60928E+01 SP= 0.00E+00 SK= 0.00E+00
1341 T= 429. E= -.73526192E+03 F= -.74119228E+03 E0= -.74119228E+03 EK= 0.59304E+01 SP= 0.00E+00 SK= 0.00E+00
1342 T= 428. E= -.73525978E+03 F= -.74118090E+03 E0= -.74118090E+03 EK= 0.59211E+01 SP= 0.00E+00 SK= 0.00E+00
1343 T= 417. E= -.73515826E+03 F= -.74092957E+03 E0= -.74092957E+03 EK= 0.57713E+01 SP= 0.00E+00 SK= 0.00E+00
1344 T= 411. E= -.73532791E+03 F= -.74101170E+03 E0= -.74101170E+03 EK= 0.56838E+01 SP= 0.00E+00 SK= 0.00E+00
1345 T= 401. E= -.73558459E+03 F= -.74113406E+03 E0= -.74113406E+03 EK= 0.55495E+01 SP= 0.00E+00 SK= 0.00E+00
1346 T= 388. E= -.73549119E+03 F= -.74085356E+03 E0= -.74085356E+03 EK= 0.53624E+01 SP= 0.00E+00 SK= 0.00E+00
1347 T= 370. E= -.73571785E+03 F= -.74083533E+03 E0= -.74083533E+03 EK= 0.51175E+01 SP= 0.00E+00 SK= 0.00E+00
1348 T= 355. E= -.73583127E+03 F= -.74074014E+03 E0= -.74074014E+03 EK= 0.49089E+01 SP= 0.00E+00 SK= 0.00E+00
1349 T= 367. E= -.73575390E+03 F= -.74082296E+03 E0= -.74082296E+03 EK= 0.50691E+01 SP= 0.00E+00 SK= 0.00E+00
1350 T= 371. E= -.73566538E+03 F= -.74079544E+03 E0= -.74079544E+03 EK= 0.51301E+01 SP= 0.00E+00 SK= 0.00E+00
1351 T= 380. E= -.73563126E+03 F= -.74088269E+03 E0= -.74088269E+03 EK= 0.52514E+01 SP= 0.00E+00 SK= 0.00E+00
1352 T= 377. E= -.73555198E+03 F= -.74076134E+03 E0= -.74076134E+03 EK= 0.52094E+01 SP= 0.00E+00 SK= 0.00E+00
1353 T= 387. E= -.73548244E+03 F= -.74083513E+03 E0= -.74083513E+03 EK= 0.53527E+01 SP= 0.00E+00 SK= 0.00E+00
1354 T= 388. E= -.73553873E+03 F= -.74090836E+03 E0= -.74090836E+03 EK= 0.53696E+01 SP= 0.00E+00 SK= 0.00E+00
1355 T= 370. E= -.73551411E+03 F= -.74063822E+03 E0= -.74063822E+03 EK= 0.51241E+01 SP= 0.00E+00 SK= 0.00E+00
1356 T= 372. E= -.73548378E+03 F= -.74062964E+03 E0= -.74062964E+03 EK= 0.51459E+01 SP= 0.00E+00 SK= 0.00E+00
1357 T= 387. E= -.73527375E+03 F= -.74062240E+03 E0= -.74062240E+03 EK= 0.53486E+01 SP= 0.00E+00 SK= 0.00E+00
1358 T= 397. E= -.73507542E+03 F= -.74056738E+03 E0= -.74056738E+03 EK= 0.54920E+01 SP= 0.00E+00 SK= 0.00E+00
1359 T= 393. E= -.73505154E+03 F= -.74048673E+03 E0= -.74048673E+03 EK= 0.54352E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696609714145E+03 0.44764E+02 -0.10148E+04 5120 0.211E+02
DAV: 2 -0.745323929295E+03 -0.48714E+02 -0.48678E+02 5984 0.408E+01
DAV: 3 -0.745783776268E+03 -0.45985E+00 -0.45976E+00 6016 0.426E+00
DAV: 4 -0.745793474672E+03 -0.96984E-02 -0.96972E-02 5904 0.549E-01 0.147E+01
DAV: 5 -0.741685716676E+03 0.41078E+01 -0.51501E+00 5888 0.636E+00 0.790E+00
DAV: 6 -0.740871613860E+03 0.81410E+00 -0.52723E+00 6000 0.554E+00 0.251E+00
DAV: 7 -0.740913343782E+03 -0.41730E-01 -0.11020E+00 5920 0.233E+00 0.188E+00
DAV: 8 -0.740916505785E+03 -0.31620E-02 -0.11556E-01 5872 0.711E-01 0.102E+00
DAV: 9 -0.740915057534E+03 0.14483E-02 -0.18897E-02 5888 0.445E-01 0.501E-01
DAV: 10 -0.740913900232E+03 0.11573E-02 -0.66484E-03 6080 0.248E-01 0.152E-01
DAV: 11 -0.740913739200E+03 0.16103E-03 -0.42318E-03 5824 0.167E-01 0.729E-02
DAV: 12 -0.740913719292E+03 0.19907E-04 -0.47318E-04 6128 0.514E-02 0.494E-02
DAV: 13 -0.740913664181E+03 0.55112E-04 -0.98863E-05 5472 0.351E-02 0.285E-02
DAV: 14 -0.740913623263E+03 0.40917E-04 -0.12914E-04 5520 0.422E-02 0.154E-02
DAV: 15 -0.740913620554E+03 0.27089E-05 -0.86465E-05 5984 0.253E-02
1360 T= 392. E= -.73549384E+03 F= -.74091362E+03 E0= -.74091799E+03 EK= 0.54198E+01 SP= 0.00E+00 SK= 0.00E+00
1361 T= 372. E= -.73517901E+03 F= -.74032062E+03 E0= -.74032062E+03 EK= 0.51416E+01 SP= 0.00E+00 SK= 0.00E+00
1362 T= 351. E= -.73536167E+03 F= -.74021064E+03 E0= -.74021064E+03 EK= 0.48490E+01 SP= 0.00E+00 SK= 0.00E+00
1363 T= 348. E= -.73538023E+03 F= -.74019787E+03 E0= -.74019787E+03 EK= 0.48176E+01 SP= 0.00E+00 SK= 0.00E+00
1364 T= 340. E= -.73554459E+03 F= -.74024541E+03 E0= -.74024541E+03 EK= 0.47008E+01 SP= 0.00E+00 SK= 0.00E+00
1365 T= 347. E= -.73557330E+03 F= -.74037330E+03 E0= -.74037330E+03 EK= 0.48000E+01 SP= 0.00E+00 SK= 0.00E+00
1366 T= 344. E= -.73544307E+03 F= -.74020405E+03 E0= -.74020405E+03 EK= 0.47610E+01 SP= 0.00E+00 SK= 0.00E+00
1367 T= 343. E= -.73537172E+03 F= -.74010977E+03 E0= -.74010977E+03 EK= 0.47381E+01 SP= 0.00E+00 SK= 0.00E+00
1368 T= 343. E= -.73537235E+03 F= -.74011955E+03 E0= -.74011955E+03 EK= 0.47472E+01 SP= 0.00E+00 SK= 0.00E+00
1369 T= 360. E= -.73514248E+03 F= -.74011832E+03 E0= -.74011832E+03 EK= 0.49758E+01 SP= 0.00E+00 SK= 0.00E+00
1370 T= 418. E= -.73480875E+03 F= -.74058985E+03 E0= -.74058985E+03 EK= 0.57811E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726718309954E+03 0.14195E+02 -0.46904E+03 5120 0.143E+02
DAV: 2 -0.744346087482E+03 -0.17628E+02 -0.17620E+02 5936 0.245E+01
DAV: 3 -0.744516473955E+03 -0.17039E+00 -0.17036E+00 6096 0.253E+00
DAV: 4 -0.744520438036E+03 -0.39641E-02 -0.39636E-02 6032 0.335E-01 0.116E+01
DAV: 5 -0.741759359978E+03 0.27611E+01 -0.32370E+00 5920 0.505E+00 0.610E+00
DAV: 6 -0.741170988334E+03 0.58837E+00 -0.36880E+00 5936 0.476E+00 0.174E+00
DAV: 7 -0.741205025675E+03 -0.34037E-01 -0.72723E-01 5776 0.196E+00 0.146E+00
DAV: 8 -0.741200143662E+03 0.48820E-02 -0.61633E-02 6032 0.579E-01 0.744E-01
DAV: 9 -0.741201934912E+03 -0.17912E-02 -0.97104E-02 5776 0.402E-01 0.675E-01
DAV: 10 -0.741196449122E+03 0.54858E-02 -0.22765E-02 5808 0.196E-01 0.291E-01
DAV: 11 -0.741195986376E+03 0.46275E-03 -0.31268E-03 6016 0.169E-01 0.114E-01
DAV: 12 -0.741195933501E+03 0.52875E-04 -0.20095E-03 5792 0.965E-02 0.515E-02
DAV: 13 -0.741195919469E+03 0.14033E-04 -0.18900E-04 5968 0.343E-02 0.301E-02
DAV: 14 -0.741195915036E+03 0.44327E-05 -0.96898E-05 6000 0.229E-02
1371 T= 419. E= -.73540100E+03 F= -.74119592E+03 E0= -.74120398E+03 EK= 0.57949E+01 SP= 0.00E+00 SK= 0.00E+00
1372 T= 408. E= -.73513270E+03 F= -.74078151E+03 E0= -.74078151E+03 EK= 0.56488E+01 SP= 0.00E+00 SK= 0.00E+00
1373 T= 403. E= -.73537523E+03 F= -.74094762E+03 E0= -.74094762E+03 EK= 0.55724E+01 SP= 0.00E+00 SK= 0.00E+00
1374 T= 403. E= -.73545039E+03 F= -.74103095E+03 E0= -.74103095E+03 EK= 0.55806E+01 SP= 0.00E+00 SK= 0.00E+00
1375 T= 412. E= -.73549778E+03 F= -.74119672E+03 E0= -.74119672E+03 EK= 0.56989E+01 SP= 0.00E+00 SK= 0.00E+00
1376 T= 411. E= -.73535100E+03 F= -.74102898E+03 E0= -.74102898E+03 EK= 0.56780E+01 SP= 0.00E+00 SK= 0.00E+00
1377 T= 381. E= -.73545586E+03 F= -.74073030E+03 E0= -.74073030E+03 EK= 0.52744E+01 SP= 0.00E+00 SK= 0.00E+00
1378 T= 365. E= -.73546306E+03 F= -.74051804E+03 E0= -.74051804E+03 EK= 0.50550E+01 SP= 0.00E+00 SK= 0.00E+00
1379 T= 365. E= -.73520754E+03 F= -.74025010E+03 E0= -.74025010E+03 EK= 0.50426E+01 SP= 0.00E+00 SK= 0.00E+00
1380 T= 364. E= -.73534396E+03 F= -.74038054E+03 E0= -.74038054E+03 EK= 0.50366E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725453557365E+03 0.15742E+02 -0.50633E+03 5120 0.150E+02
DAV: 2 -0.744469281841E+03 -0.19016E+02 -0.19007E+02 6016 0.253E+01
DAV: 3 -0.744646814116E+03 -0.17753E+00 -0.17750E+00 6016 0.261E+00
DAV: 4 -0.744651273650E+03 -0.44595E-02 -0.44590E-02 6032 0.353E-01 0.116E+01
DAV: 5 -0.741873372759E+03 0.27779E+01 -0.32089E+00 6128 0.525E+00 0.612E+00
DAV: 6 -0.741288149165E+03 0.58522E+00 -0.38302E+00 5984 0.493E+00 0.172E+00
DAV: 7 -0.741327325304E+03 -0.39176E-01 -0.74248E-01 5936 0.200E+00 0.142E+00
DAV: 8 -0.741326925848E+03 0.39946E-03 -0.60029E-02 5968 0.532E-01 0.747E-01
DAV: 9 -0.741324961453E+03 0.19644E-02 -0.13487E-02 6000 0.294E-01 0.354E-01
DAV: 10 -0.741324179804E+03 0.78165E-03 -0.38074E-03 6288 0.219E-01 0.104E-01
DAV: 11 -0.741324223718E+03 -0.43915E-04 -0.26847E-03 6016 0.127E-01 0.492E-02
DAV: 12 -0.741324227239E+03 -0.35209E-05 -0.27879E-04 6000 0.356E-02 0.319E-02
DAV: 13 -0.741324221391E+03 0.58487E-05 -0.62217E-05 5520 0.204E-02
1381 T= 376. E= -.73612810E+03 F= -.74132422E+03 E0= -.74132815E+03 EK= 0.51961E+01 SP= 0.00E+00 SK= 0.00E+00
1382 T= 382. E= -.73511042E+03 F= -.74039909E+03 E0= -.74039909E+03 EK= 0.52887E+01 SP= 0.00E+00 SK= 0.00E+00
1383 T= 398. E= -.73486135E+03 F= -.74037190E+03 E0= -.74037190E+03 EK= 0.55106E+01 SP= 0.00E+00 SK= 0.00E+00
1384 T= 383. E= -.73487139E+03 F= -.74017528E+03 E0= -.74017528E+03 EK= 0.53039E+01 SP= 0.00E+00 SK= 0.00E+00
1385 T= 372. E= -.73492036E+03 F= -.74006698E+03 E0= -.74006698E+03 EK= 0.51466E+01 SP= 0.00E+00 SK= 0.00E+00
1386 T= 374. E= -.73505437E+03 F= -.74022777E+03 E0= -.74022777E+03 EK= 0.51734E+01 SP= 0.00E+00 SK= 0.00E+00
1387 T= 369. E= -.73526047E+03 F= -.74036703E+03 E0= -.74036703E+03 EK= 0.51066E+01 SP= 0.00E+00 SK= 0.00E+00
1388 T= 357. E= -.73542316E+03 F= -.74035984E+03 E0= -.74035984E+03 EK= 0.49367E+01 SP= 0.00E+00 SK= 0.00E+00
1389 T= 367. E= -.73573827E+03 F= -.74081659E+03 E0= -.74081659E+03 EK= 0.50783E+01 SP= 0.00E+00 SK= 0.00E+00
1390 T= 354. E= -.73590315E+03 F= -.74080318E+03 E0= -.74080318E+03 EK= 0.49000E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728040033665E+03 0.13284E+02 -0.45153E+03 5120 0.142E+02
DAV: 2 -0.744180341800E+03 -0.16140E+02 -0.16134E+02 6016 0.235E+01
DAV: 3 -0.744331305053E+03 -0.15096E+00 -0.15094E+00 6000 0.240E+00
DAV: 4 -0.744335140563E+03 -0.38355E-02 -0.38351E-02 6016 0.327E-01 0.108E+01
DAV: 5 -0.741789265143E+03 0.25459E+01 -0.29773E+00 6032 0.503E+00 0.571E+00
DAV: 6 -0.741248836802E+03 0.54043E+00 -0.34349E+00 5920 0.470E+00 0.170E+00
DAV: 7 -0.741281667834E+03 -0.32831E-01 -0.71040E-01 5968 0.202E+00 0.134E+00
DAV: 8 -0.741280424724E+03 0.12431E-02 -0.65911E-02 5920 0.596E-01 0.637E-01
DAV: 9 -0.741277318029E+03 0.31067E-02 -0.14228E-02 6000 0.283E-01 0.294E-01
DAV: 10 -0.741276638014E+03 0.68001E-03 -0.36557E-03 6448 0.226E-01 0.967E-02
DAV: 11 -0.741276703362E+03 -0.65347E-04 -0.33044E-03 6000 0.144E-01 0.705E-02
DAV: 12 -0.741276676496E+03 0.26866E-04 -0.41872E-04 5920 0.438E-02 0.470E-02
DAV: 13 -0.741276656193E+03 0.20303E-04 -0.15755E-04 6016 0.303E-02 0.198E-02
DAV: 14 -0.741276652209E+03 0.39839E-05 -0.21900E-05 4160 0.233E-02
1391 T= 382. E= -.73599715E+03 F= -.74127665E+03 E0= -.74128056E+03 EK= 0.52795E+01 SP= 0.00E+00 SK= 0.00E+00
1392 T= 399. E= -.73539574E+03 F= -.74091469E+03 E0= -.74091469E+03 EK= 0.55190E+01 SP= 0.00E+00 SK= 0.00E+00
1393 T= 369. E= -.73553938E+03 F= -.74064004E+03 E0= -.74064004E+03 EK= 0.51007E+01 SP= 0.00E+00 SK= 0.00E+00
1394 T= 377. E= -.73563764E+03 F= -.74084776E+03 E0= -.74084776E+03 EK= 0.52101E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.738448691663E+03 0.28280E+01 -0.12866E+03 5120 0.761E+01
DAV: 2 -0.742047967256E+03 -0.35993E+01 -0.35987E+01 6016 0.112E+01
DAV: 3 -0.742081083675E+03 -0.33116E-01 -0.33115E-01 5984 0.111E+00
DAV: 4 -0.742081961369E+03 -0.87769E-03 -0.87765E-03 6016 0.154E-01 0.621E+00
DAV: 5 -0.741274675202E+03 0.80729E+00 -0.95396E-01 6112 0.286E+00 0.330E+00
DAV: 6 -0.741108585649E+03 0.16609E+00 -0.11500E+00 5952 0.270E+00 0.925E-01
DAV: 7 -0.741120822399E+03 -0.12237E-01 -0.22861E-01 5888 0.109E+00 0.811E-01
DAV: 8 -0.741120512646E+03 0.30975E-03 -0.17270E-02 5936 0.287E-01 0.443E-01
DAV: 9 -0.741119979062E+03 0.53358E-03 -0.47899E-03 5984 0.182E-01 0.209E-01
DAV: 10 -0.741119657430E+03 0.32163E-03 -0.16723E-03 6464 0.141E-01 0.605E-02
DAV: 11 -0.741119668198E+03 -0.10768E-04 -0.95865E-04 5968 0.763E-02 0.274E-02
DAV: 12 -0.741119670782E+03 -0.25837E-05 -0.11263E-04 5952 0.230E-02 0.170E-02
DAV: 13 -0.741119668906E+03 0.18763E-05 -0.25232E-05 4432 0.143E-02
1395 T= 380. E= -.73586018E+03 F= -.74111967E+03 E0= -.74112359E+03 EK= 0.52595E+01 SP= 0.00E+00 SK= 0.00E+00
1396 T= 373. E= -.73566995E+03 F= -.74082796E+03 E0= -.74082796E+03 EK= 0.51580E+01 SP= 0.00E+00 SK= 0.00E+00
1397 T= 361. E= -.73594022E+03 F= -.74092631E+03 E0= -.74092631E+03 EK= 0.49861E+01 SP= 0.00E+00 SK= 0.00E+00
1398 T= 382. E= -.73595320E+03 F= -.74123946E+03 E0= -.74123946E+03 EK= 0.52863E+01 SP= 0.00E+00 SK= 0.00E+00
1399 T= 383. E= -.73572261E+03 F= -.74102362E+03 E0= -.74102362E+03 EK= 0.53010E+01 SP= 0.00E+00 SK= 0.00E+00
1400 T= 371. E= -.73579552E+03 F= -.74092684E+03 E0= -.74092684E+03 EK= 0.51313E+01 SP= 0.00E+00 SK= 0.00E+00
1401 T= 372. E= -.73575805E+03 F= -.74090375E+03 E0= -.74090375E+03 EK= 0.51457E+01 SP= 0.00E+00 SK= 0.00E+00
1402 T= 374. E= -.73556330E+03 F= -.74074095E+03 E0= -.74074095E+03 EK= 0.51776E+01 SP= 0.00E+00 SK= 0.00E+00
1403 T= 392. E= -.73553429E+03 F= -.74095620E+03 E0= -.74095620E+03 EK= 0.54219E+01 SP= 0.00E+00 SK= 0.00E+00
1404 T= 388. E= -.73582355E+03 F= -.74119142E+03 E0= -.74119142E+03 EK= 0.53679E+01 SP= 0.00E+00 SK= 0.00E+00
1405 T= 380. E= -.73599526E+03 F= -.74125504E+03 E0= -.74125504E+03 EK= 0.52598E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726101650633E+03 0.15018E+02 -0.49230E+03 5120 0.149E+02
DAV: 2 -0.744524758855E+03 -0.18423E+02 -0.18416E+02 6016 0.251E+01
DAV: 3 -0.744697273976E+03 -0.17252E+00 -0.17249E+00 6016 0.258E+00
DAV: 4 -0.744701472644E+03 -0.41987E-02 -0.41981E-02 6016 0.349E-01 0.112E+01
DAV: 5 -0.742189279143E+03 0.25122E+01 -0.28454E+00 6032 0.484E+00 0.608E+00
DAV: 6 -0.741674728223E+03 0.51455E+00 -0.37929E+00 6016 0.481E+00 0.174E+00
DAV: 7 -0.741705486883E+03 -0.30759E-01 -0.71335E-01 5920 0.186E+00 0.151E+00
DAV: 8 -0.741701536746E+03 0.39501E-02 -0.76595E-02 5984 0.613E-01 0.916E-01
DAV: 9 -0.741702231103E+03 -0.69436E-03 -0.17865E-02 5968 0.381E-01 0.458E-01
DAV: 10 -0.741700295138E+03 0.19360E-02 -0.10580E-02 5936 0.306E-01 0.126E-01
DAV: 11 -0.741700579906E+03 -0.28477E-03 -0.61797E-03 5904 0.159E-01 0.131E-01
DAV: 12 -0.741700435933E+03 0.14397E-03 -0.17739E-03 5792 0.604E-02 0.593E-02
DAV: 13 -0.741700425599E+03 0.10333E-04 -0.26816E-04 5792 0.319E-02 0.505E-02
DAV: 14 -0.741700418147E+03 0.74521E-05 -0.22518E-04 5952 0.288E-02 0.195E-02
DAV: 15 -0.741700414808E+03 0.33388E-05 -0.15490E-05 3952 0.179E-02
1406 T= 389. E= -.73631941E+03 F= -.74170041E+03 E0= -.74170852E+03 EK= 0.53810E+01 SP= 0.00E+00 SK= 0.00E+00
1407 T= 389. E= -.73564265E+03 F= -.74102044E+03 E0= -.74102044E+03 EK= 0.53778E+01 SP= 0.00E+00 SK= 0.00E+00
1408 T= 380. E= -.73571495E+03 F= -.74096743E+03 E0= -.74096743E+03 EK= 0.52525E+01 SP= 0.00E+00 SK= 0.00E+00
1409 T= 365. E= -.73592541E+03 F= -.74097000E+03 E0= -.74097000E+03 EK= 0.50446E+01 SP= 0.00E+00 SK= 0.00E+00
1410 T= 356. E= -.73584216E+03 F= -.74075936E+03 E0= -.74075936E+03 EK= 0.49172E+01 SP= 0.00E+00 SK= 0.00E+00
1411 T= 376. E= -.73579268E+03 F= -.74099037E+03 E0= -.74099037E+03 EK= 0.51977E+01 SP= 0.00E+00 SK= 0.00E+00
1412 T= 394. E= -.73551696E+03 F= -.74097118E+03 E0= -.74097118E+03 EK= 0.54542E+01 SP= 0.00E+00 SK= 0.00E+00
1413 T= 420. E= -.73536889E+03 F= -.74117977E+03 E0= -.74117977E+03 EK= 0.58109E+01 SP= 0.00E+00 SK= 0.00E+00
1414 T= 425. E= -.73550783E+03 F= -.74138214E+03 E0= -.74138214E+03 EK= 0.58743E+01 SP= 0.00E+00 SK= 0.00E+00
1415 T= 404. E= -.73587020E+03 F= -.74146201E+03 E0= -.74146201E+03 EK= 0.55918E+01 SP= 0.00E+00 SK= 0.00E+00
1416 T= 392. E= -.73587822E+03 F= -.74129824E+03 E0= -.74129824E+03 EK= 0.54200E+01 SP= 0.00E+00 SK= 0.00E+00
1417 T= 381. E= -.73602981E+03 F= -.74129467E+03 E0= -.74129467E+03 EK= 0.52649E+01 SP= 0.00E+00 SK= 0.00E+00
1418 T= 357. E= -.73629930E+03 F= -.74123982E+03 E0= -.74123982E+03 EK= 0.49405E+01 SP= 0.00E+00 SK= 0.00E+00
1419 T= 363. E= -.73614003E+03 F= -.74116107E+03 E0= -.74116107E+03 EK= 0.50210E+01 SP= 0.00E+00 SK= 0.00E+00
1420 T= 389. E= -.73600387E+03 F= -.74137785E+03 E0= -.74137785E+03 EK= 0.53740E+01 SP= 0.00E+00 SK= 0.00E+00
1421 T= 379. E= -.73618232E+03 F= -.74141748E+03 E0= -.74141748E+03 EK= 0.52352E+01 SP= 0.00E+00 SK= 0.00E+00
1422 T= 371. E= -.73614077E+03 F= -.74126548E+03 E0= -.74126548E+03 EK= 0.51247E+01 SP= 0.00E+00 SK= 0.00E+00
1423 T= 371. E= -.73606798E+03 F= -.74120154E+03 E0= -.74120154E+03 EK= 0.51336E+01 SP= 0.00E+00 SK= 0.00E+00
1424 T= 364. E= -.73593920E+03 F= -.74097960E+03 E0= -.74097960E+03 EK= 0.50404E+01 SP= 0.00E+00 SK= 0.00E+00
1425 T= 354. E= -.73580734E+03 F= -.74071012E+03 E0= -.74071012E+03 EK= 0.49028E+01 SP= 0.00E+00 SK= 0.00E+00
1426 T= 352. E= -.73568290E+03 F= -.74055743E+03 E0= -.74055743E+03 EK= 0.48745E+01 SP= 0.00E+00 SK= 0.00E+00
1427 T= 349. E= -.73569327E+03 F= -.74051499E+03 E0= -.74051499E+03 EK= 0.48217E+01 SP= 0.00E+00 SK= 0.00E+00
1428 T= 356. E= -.73549924E+03 F= -.74042814E+03 E0= -.74042814E+03 EK= 0.49289E+01 SP= 0.00E+00 SK= 0.00E+00
1429 T= 396. E= -.73529245E+03 F= -.74077570E+03 E0= -.74077570E+03 EK= 0.54833E+01 SP= 0.00E+00 SK= 0.00E+00
1430 T= 409. E= -.73519849E+03 F= -.74085086E+03 E0= -.74085086E+03 EK= 0.56524E+01 SP= 0.00E+00 SK= 0.00E+00
1431 T= 404. E= -.73539045E+03 F= -.74097739E+03 E0= -.74097739E+03 EK= 0.55869E+01 SP= 0.00E+00 SK= 0.00E+00
1432 T= 420. E= -.73529674E+03 F= -.74110112E+03 E0= -.74110112E+03 EK= 0.58044E+01 SP= 0.00E+00 SK= 0.00E+00
1433 T= 405. E= -.73501323E+03 F= -.74061245E+03 E0= -.74061245E+03 EK= 0.55992E+01 SP= 0.00E+00 SK= 0.00E+00
1434 T= 386. E= -.73547389E+03 F= -.74081275E+03 E0= -.74081275E+03 EK= 0.53389E+01 SP= 0.00E+00 SK= 0.00E+00
1435 T= 359. E= -.73548013E+03 F= -.74044038E+03 E0= -.74044038E+03 EK= 0.49602E+01 SP= 0.00E+00 SK= 0.00E+00
1436 T= 376. E= -.73522823E+03 F= -.74043204E+03 E0= -.74043204E+03 EK= 0.52038E+01 SP= 0.00E+00 SK= 0.00E+00
1437 T= 405. E= -.73489652E+03 F= -.74050161E+03 E0= -.74050161E+03 EK= 0.56051E+01 SP= 0.00E+00 SK= 0.00E+00
1438 T= 414. E= -.73464465E+03 F= -.74037227E+03 E0= -.74037227E+03 EK= 0.57276E+01 SP= 0.00E+00 SK= 0.00E+00
1439 T= 416. E= -.73462015E+03 F= -.74038058E+03 E0= -.74038058E+03 EK= 0.57604E+01 SP= 0.00E+00 SK= 0.00E+00
1440 T= 429. E= -.73441790E+03 F= -.74035691E+03 E0= -.74035691E+03 EK= 0.59390E+01 SP= 0.00E+00 SK= 0.00E+00
1441 T= 437. E= -.73421983E+03 F= -.74025945E+03 E0= -.74025945E+03 EK= 0.60396E+01 SP= 0.00E+00 SK= 0.00E+00
1442 T= 430. E= -.73430795E+03 F= -.74025656E+03 E0= -.74025656E+03 EK= 0.59486E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.702042511974E+03 0.39658E+02 -0.91704E+03 5120 0.200E+02
DAV: 2 -0.744865004363E+03 -0.42822E+02 -0.42797E+02 6016 0.379E+01
DAV: 3 -0.745295119044E+03 -0.43011E+00 -0.43002E+00 6016 0.407E+00
DAV: 4 -0.745305054983E+03 -0.99359E-02 -0.99345E-02 6032 0.539E-01 0.143E+01
DAV: 5 -0.741533386169E+03 0.37717E+01 -0.37860E+00 6016 0.563E+00 0.778E+00
DAV: 6 -0.740687502429E+03 0.84588E+00 -0.52148E+00 5952 0.558E+00 0.202E+00
DAV: 7 -0.740743060736E+03 -0.55558E-01 -0.96985E-01 5936 0.229E+00 0.157E+00
DAV: 8 -0.740743946652E+03 -0.88592E-03 -0.74665E-02 5936 0.624E-01 0.800E-01
DAV: 9 -0.740742507730E+03 0.14389E-02 -0.16586E-02 6000 0.348E-01 0.357E-01
DAV: 10 -0.740741762816E+03 0.74491E-03 -0.64434E-03 6224 0.264E-01 0.100E-01
DAV: 11 -0.740741807455E+03 -0.44639E-04 -0.26092E-03 6016 0.119E-01 0.558E-02
DAV: 12 -0.740741814610E+03 -0.71550E-05 -0.22542E-04 6016 0.325E-02 0.345E-02
DAV: 13 -0.740741811675E+03 0.29351E-05 -0.79540E-05 5696 0.258E-02
1443 T= 417. E= -.73497446E+03 F= -.74074181E+03 E0= -.74074576E+03 EK= 0.57674E+01 SP= 0.00E+00 SK= 0.00E+00
1444 T= 388. E= -.73438423E+03 F= -.73975422E+03 E0= -.73975422E+03 EK= 0.53700E+01 SP= 0.00E+00 SK= 0.00E+00
1445 T= 378. E= -.73467055E+03 F= -.73989733E+03 E0= -.73989733E+03 EK= 0.52268E+01 SP= 0.00E+00 SK= 0.00E+00
1446 T= 363. E= -.73483844E+03 F= -.73986192E+03 E0= -.73986192E+03 EK= 0.50235E+01 SP= 0.00E+00 SK= 0.00E+00
1447 T= 395. E= -.73467817E+03 F= -.74013487E+03 E0= -.74013487E+03 EK= 0.54567E+01 SP= 0.00E+00 SK= 0.00E+00
1448 T= 443. E= -.73440146E+03 F= -.74052999E+03 E0= -.74052999E+03 EK= 0.61285E+01 SP= 0.00E+00 SK= 0.00E+00
1449 T= 424. E= -.73467179E+03 F= -.74054292E+03 E0= -.74054292E+03 EK= 0.58711E+01 SP= 0.00E+00 SK= 0.00E+00
1450 T= 414. E= -.73481220E+03 F= -.74054421E+03 E0= -.74054421E+03 EK= 0.57320E+01 SP= 0.00E+00 SK= 0.00E+00
1451 T= 401. E= -.73486469E+03 F= -.74041711E+03 E0= -.74041711E+03 EK= 0.55524E+01 SP= 0.00E+00 SK= 0.00E+00
1452 T= 370. E= -.73533841E+03 F= -.74045076E+03 E0= -.74045076E+03 EK= 0.51124E+01 SP= 0.00E+00 SK= 0.00E+00
1453 T= 355. E= -.73550546E+03 F= -.74041316E+03 E0= -.74041316E+03 EK= 0.49077E+01 SP= 0.00E+00 SK= 0.00E+00
1454 T= 375. E= -.73517352E+03 F= -.74036376E+03 E0= -.74036376E+03 EK= 0.51902E+01 SP= 0.00E+00 SK= 0.00E+00
1455 T= 379. E= -.73515972E+03 F= -.74040262E+03 E0= -.74040262E+03 EK= 0.52429E+01 SP= 0.00E+00 SK= 0.00E+00
1456 T= 366. E= -.73520885E+03 F= -.74027037E+03 E0= -.74027037E+03 EK= 0.50615E+01 SP= 0.00E+00 SK= 0.00E+00
1457 T= 390. E= -.73503631E+03 F= -.74042352E+03 E0= -.74042352E+03 EK= 0.53872E+01 SP= 0.00E+00 SK= 0.00E+00
1458 T= 405. E= -.73496250E+03 F= -.74056071E+03 E0= -.74056071E+03 EK= 0.55982E+01 SP= 0.00E+00 SK= 0.00E+00
1459 T= 431. E= -.73501665E+03 F= -.74097492E+03 E0= -.74097492E+03 EK= 0.59583E+01 SP= 0.00E+00 SK= 0.00E+00
1460 T= 432. E= -.73501391E+03 F= -.74098385E+03 E0= -.74098385E+03 EK= 0.59699E+01 SP= 0.00E+00 SK= 0.00E+00
1461 T= 424. E= -.73526791E+03 F= -.74113522E+03 E0= -.74113522E+03 EK= 0.58673E+01 SP= 0.00E+00 SK= 0.00E+00
1462 T= 408. E= -.73532418E+03 F= -.74096472E+03 E0= -.74096472E+03 EK= 0.56405E+01 SP= 0.00E+00 SK= 0.00E+00
1463 T= 418. E= -.73519154E+03 F= -.74096661E+03 E0= -.74096661E+03 EK= 0.57751E+01 SP= 0.00E+00 SK= 0.00E+00
1464 T= 419. E= -.73525576E+03 F= -.74105222E+03 E0= -.74105222E+03 EK= 0.57965E+01 SP= 0.00E+00 SK= 0.00E+00
1465 T= 393. E= -.73550942E+03 F= -.74093893E+03 E0= -.74093893E+03 EK= 0.54295E+01 SP= 0.00E+00 SK= 0.00E+00
1466 T= 395. E= -.73556637E+03 F= -.74102938E+03 E0= -.74102938E+03 EK= 0.54630E+01 SP= 0.00E+00 SK= 0.00E+00
1467 T= 399. E= -.73539527E+03 F= -.74091791E+03 E0= -.74091791E+03 EK= 0.55226E+01 SP= 0.00E+00 SK= 0.00E+00
1468 T= 381. E= -.73578863E+03 F= -.74105561E+03 E0= -.74105561E+03 EK= 0.52670E+01 SP= 0.00E+00 SK= 0.00E+00
1469 T= 352. E= -.73599645E+03 F= -.74087109E+03 E0= -.74087109E+03 EK= 0.48746E+01 SP= 0.00E+00 SK= 0.00E+00
1470 T= 355. E= -.73625849E+03 F= -.74116220E+03 E0= -.74116220E+03 EK= 0.49037E+01 SP= 0.00E+00 SK= 0.00E+00
1471 T= 328. E= -.73655157E+03 F= -.74108785E+03 E0= -.74108785E+03 EK= 0.45363E+01 SP= 0.00E+00 SK= 0.00E+00
1472 T= 339. E= -.73651183E+03 F= -.74119377E+03 E0= -.74119377E+03 EK= 0.46819E+01 SP= 0.00E+00 SK= 0.00E+00
1473 T= 359. E= -.73643180E+03 F= -.74139835E+03 E0= -.74139835E+03 EK= 0.49665E+01 SP= 0.00E+00 SK= 0.00E+00
1474 T= 361. E= -.73640107E+03 F= -.74139424E+03 E0= -.74139424E+03 EK= 0.49932E+01 SP= 0.00E+00 SK= 0.00E+00
1475 T= 388. E= -.73604566E+03 F= -.74140574E+03 E0= -.74140574E+03 EK= 0.53601E+01 SP= 0.00E+00 SK= 0.00E+00
1476 T= 375. E= -.73602822E+03 F= -.74121689E+03 E0= -.74121689E+03 EK= 0.51887E+01 SP= 0.00E+00 SK= 0.00E+00
1477 T= 356. E= -.73612072E+03 F= -.74104379E+03 E0= -.74104379E+03 EK= 0.49231E+01 SP= 0.00E+00 SK= 0.00E+00
1478 T= 370. E= -.73602325E+03 F= -.74114682E+03 E0= -.74114682E+03 EK= 0.51236E+01 SP= 0.00E+00 SK= 0.00E+00
1479 T= 372. E= -.73585092E+03 F= -.74099330E+03 E0= -.74099330E+03 EK= 0.51424E+01 SP= 0.00E+00 SK= 0.00E+00
1480 T= 373. E= -.73591019E+03 F= -.74106391E+03 E0= -.74106391E+03 EK= 0.51537E+01 SP= 0.00E+00 SK= 0.00E+00
1481 T= 350. E= -.73607564E+03 F= -.74091684E+03 E0= -.74091684E+03 EK= 0.48412E+01 SP= 0.00E+00 SK= 0.00E+00
1482 T= 351. E= -.73601619E+03 F= -.74087516E+03 E0= -.74087516E+03 EK= 0.48590E+01 SP= 0.00E+00 SK= 0.00E+00
1483 T= 350. E= -.73618481E+03 F= -.74102553E+03 E0= -.74102553E+03 EK= 0.48407E+01 SP= 0.00E+00 SK= 0.00E+00
1484 T= 339. E= -.73621648E+03 F= -.74090553E+03 E0= -.74090553E+03 EK= 0.46891E+01 SP= 0.00E+00 SK= 0.00E+00
1485 T= 319. E= -.73639556E+03 F= -.74080299E+03 E0= -.74080299E+03 EK= 0.44074E+01 SP= 0.00E+00 SK= 0.00E+00
1486 T= 320. E= -.73647275E+03 F= -.74090406E+03 E0= -.74090406E+03 EK= 0.44313E+01 SP= 0.00E+00 SK= 0.00E+00
1487 T= 350. E= -.73632434E+03 F= -.74115996E+03 E0= -.74115996E+03 EK= 0.48356E+01 SP= 0.00E+00 SK= 0.00E+00
1488 T= 367. E= -.73630661E+03 F= -.74138739E+03 E0= -.74138739E+03 EK= 0.50808E+01 SP= 0.00E+00 SK= 0.00E+00
1489 T= 353. E= -.73640879E+03 F= -.74129544E+03 E0= -.74129544E+03 EK= 0.48867E+01 SP= 0.00E+00 SK= 0.00E+00
1490 T= 341. E= -.73653755E+03 F= -.74124814E+03 E0= -.74124814E+03 EK= 0.47106E+01 SP= 0.00E+00 SK= 0.00E+00
1491 T= 334. E= -.73643031E+03 F= -.74104534E+03 E0= -.74104534E+03 EK= 0.46150E+01 SP= 0.00E+00 SK= 0.00E+00
1492 T= 337. E= -.73619458E+03 F= -.74085076E+03 E0= -.74085076E+03 EK= 0.46562E+01 SP= 0.00E+00 SK= 0.00E+00
1493 T= 336. E= -.73621850E+03 F= -.74086113E+03 E0= -.74086113E+03 EK= 0.46426E+01 SP= 0.00E+00 SK= 0.00E+00
1494 T= 340. E= -.73626840E+03 F= -.74096794E+03 E0= -.74096794E+03 EK= 0.46995E+01 SP= 0.00E+00 SK= 0.00E+00
1495 T= 344. E= -.73644564E+03 F= -.74119832E+03 E0= -.74119832E+03 EK= 0.47527E+01 SP= 0.00E+00 SK= 0.00E+00
1496 T= 344. E= -.73654063E+03 F= -.74130537E+03 E0= -.74130537E+03 EK= 0.47647E+01 SP= 0.00E+00 SK= 0.00E+00
1497 T= 348. E= -.73665263E+03 F= -.74146461E+03 E0= -.74146461E+03 EK= 0.48120E+01 SP= 0.00E+00 SK= 0.00E+00
1498 T= 348. E= -.73682375E+03 F= -.74163124E+03 E0= -.74163124E+03 EK= 0.48075E+01 SP= 0.00E+00 SK= 0.00E+00
1499 T= 359. E= -.73672861E+03 F= -.74169153E+03 E0= -.74169153E+03 EK= 0.49629E+01 SP= 0.00E+00 SK= 0.00E+00
1500 T= 365. E= -.73672847E+03 F= -.74177217E+03 E0= -.74177217E+03 EK= 0.50437E+01 SP= 0.00E+00 SK= 0.00E+00
1501 T= 363. E= -.73677484E+03 F= -.74179891E+03 E0= -.74179891E+03 EK= 0.50241E+01 SP= 0.00E+00 SK= 0.00E+00
1502 T= 371. E= -.73655603E+03 F= -.74169322E+03 E0= -.74169322E+03 EK= 0.51372E+01 SP= 0.00E+00 SK= 0.00E+00
1503 T= 374. E= -.73657418E+03 F= -.74174796E+03 E0= -.74174796E+03 EK= 0.51738E+01 SP= 0.00E+00 SK= 0.00E+00
1504 T= 350. E= -.73685837E+03 F= -.74170179E+03 E0= -.74170179E+03 EK= 0.48434E+01 SP= 0.00E+00 SK= 0.00E+00
1505 T= 338. E= -.73683934E+03 F= -.74150796E+03 E0= -.74150796E+03 EK= 0.46686E+01 SP= 0.00E+00 SK= 0.00E+00
1506 T= 335. E= -.73663203E+03 F= -.74126918E+03 E0= -.74126918E+03 EK= 0.46371E+01 SP= 0.00E+00 SK= 0.00E+00
1507 T= 345. E= -.73613494E+03 F= -.74090933E+03 E0= -.74090933E+03 EK= 0.47744E+01 SP= 0.00E+00 SK= 0.00E+00
1508 T= 368. E= -.73581697E+03 F= -.74091339E+03 E0= -.74091339E+03 EK= 0.50964E+01 SP= 0.00E+00 SK= 0.00E+00
1509 T= 384. E= -.73550180E+03 F= -.74080784E+03 E0= -.74080784E+03 EK= 0.53060E+01 SP= 0.00E+00 SK= 0.00E+00
1510 T= 387. E= -.73542152E+03 F= -.74076858E+03 E0= -.74076858E+03 EK= 0.53471E+01 SP= 0.00E+00 SK= 0.00E+00
1511 T= 376. E= -.73532594E+03 F= -.74052247E+03 E0= -.74052247E+03 EK= 0.51965E+01 SP= 0.00E+00 SK= 0.00E+00
1512 T= 379. E= -.73518039E+03 F= -.74042443E+03 E0= -.74042443E+03 EK= 0.52440E+01 SP= 0.00E+00 SK= 0.00E+00
1513 T= 364. E= -.73503653E+03 F= -.74006656E+03 E0= -.74006656E+03 EK= 0.50300E+01 SP= 0.00E+00 SK= 0.00E+00
1514 T= 352. E= -.73529026E+03 F= -.74015517E+03 E0= -.74015517E+03 EK= 0.48649E+01 SP= 0.00E+00 SK= 0.00E+00
1515 T= 356. E= -.73531320E+03 F= -.74023035E+03 E0= -.74023035E+03 EK= 0.49171E+01 SP= 0.00E+00 SK= 0.00E+00
1516 T= 383. E= -.73503953E+03 F= -.74033485E+03 E0= -.74033485E+03 EK= 0.52953E+01 SP= 0.00E+00 SK= 0.00E+00
1517 T= 411. E= -.73490076E+03 F= -.74058144E+03 E0= -.74058144E+03 EK= 0.56807E+01 SP= 0.00E+00 SK= 0.00E+00
1518 T= 423. E= -.73495919E+03 F= -.74081308E+03 E0= -.74081308E+03 EK= 0.58539E+01 SP= 0.00E+00 SK= 0.00E+00
1519 T= 421. E= -.73514678E+03 F= -.74096405E+03 E0= -.74096405E+03 EK= 0.58173E+01 SP= 0.00E+00 SK= 0.00E+00
1520 T= 400. E= -.73528450E+03 F= -.74081624E+03 E0= -.74081624E+03 EK= 0.55317E+01 SP= 0.00E+00 SK= 0.00E+00
1521 T= 374. E= -.73558192E+03 F= -.74075475E+03 E0= -.74075475E+03 EK= 0.51728E+01 SP= 0.00E+00 SK= 0.00E+00
1522 T= 364. E= -.73541223E+03 F= -.74044680E+03 E0= -.74044680E+03 EK= 0.50346E+01 SP= 0.00E+00 SK= 0.00E+00
1523 T= 355. E= -.73536848E+03 F= -.74027336E+03 E0= -.74027336E+03 EK= 0.49049E+01 SP= 0.00E+00 SK= 0.00E+00
1524 T= 341. E= -.73547902E+03 F= -.74019773E+03 E0= -.74019773E+03 EK= 0.47187E+01 SP= 0.00E+00 SK= 0.00E+00
1525 T= 325. E= -.73562561E+03 F= -.74012303E+03 E0= -.74012303E+03 EK= 0.44974E+01 SP= 0.00E+00 SK= 0.00E+00
1526 T= 333. E= -.73568247E+03 F= -.74029105E+03 E0= -.74029105E+03 EK= 0.46086E+01 SP= 0.00E+00 SK= 0.00E+00
1527 T= 365. E= -.73531954E+03 F= -.74036472E+03 E0= -.74036472E+03 EK= 0.50452E+01 SP= 0.00E+00 SK= 0.00E+00
1528 T= 398. E= -.73524555E+03 F= -.74074504E+03 E0= -.74074504E+03 EK= 0.54995E+01 SP= 0.00E+00 SK= 0.00E+00
1529 T= 413. E= -.73530837E+03 F= -.74101606E+03 E0= -.74101606E+03 EK= 0.57077E+01 SP= 0.00E+00 SK= 0.00E+00
1530 T= 420. E= -.73528195E+03 F= -.74109316E+03 E0= -.74109316E+03 EK= 0.58112E+01 SP= 0.00E+00 SK= 0.00E+00
1531 T= 408. E= -.73546809E+03 F= -.74110614E+03 E0= -.74110614E+03 EK= 0.56381E+01 SP= 0.00E+00 SK= 0.00E+00
1532 T= 394. E= -.73556955E+03 F= -.74101886E+03 E0= -.74101886E+03 EK= 0.54493E+01 SP= 0.00E+00 SK= 0.00E+00
1533 T= 408. E= -.73554984E+03 F= -.74119374E+03 E0= -.74119374E+03 EK= 0.56439E+01 SP= 0.00E+00 SK= 0.00E+00
1534 T= 402. E= -.73551441E+03 F= -.74107410E+03 E0= -.74107410E+03 EK= 0.55597E+01 SP= 0.00E+00 SK= 0.00E+00
1535 T= 405. E= -.73575650E+03 F= -.74135929E+03 E0= -.74135929E+03 EK= 0.56028E+01 SP= 0.00E+00 SK= 0.00E+00
1536 T= 395. E= -.73602750E+03 F= -.74149116E+03 E0= -.74149116E+03 EK= 0.54637E+01 SP= 0.00E+00 SK= 0.00E+00
1537 T= 376. E= -.73632226E+03 F= -.74152330E+03 E0= -.74152330E+03 EK= 0.52010E+01 SP= 0.00E+00 SK= 0.00E+00
1538 T= 379. E= -.73640966E+03 F= -.74165065E+03 E0= -.74165065E+03 EK= 0.52410E+01 SP= 0.00E+00 SK= 0.00E+00
1539 T= 370. E= -.73624623E+03 F= -.74135872E+03 E0= -.74135872E+03 EK= 0.51125E+01 SP= 0.00E+00 SK= 0.00E+00
1540 T= 360. E= -.73602225E+03 F= -.74100360E+03 E0= -.74100360E+03 EK= 0.49814E+01 SP= 0.00E+00 SK= 0.00E+00
1541 T= 341. E= -.73611232E+03 F= -.74082670E+03 E0= -.74082670E+03 EK= 0.47144E+01 SP= 0.00E+00 SK= 0.00E+00
1542 T= 331. E= -.73603362E+03 F= -.74061427E+03 E0= -.74061427E+03 EK= 0.45807E+01 SP= 0.00E+00 SK= 0.00E+00
1543 T= 342. E= -.73587945E+03 F= -.74060776E+03 E0= -.74060776E+03 EK= 0.47283E+01 SP= 0.00E+00 SK= 0.00E+00
1544 T= 353. E= -.73569133E+03 F= -.74057924E+03 E0= -.74057924E+03 EK= 0.48879E+01 SP= 0.00E+00 SK= 0.00E+00
1545 T= 367. E= -.73542127E+03 F= -.74049379E+03 E0= -.74049379E+03 EK= 0.50725E+01 SP= 0.00E+00 SK= 0.00E+00
1546 T= 358. E= -.73543077E+03 F= -.74037637E+03 E0= -.74037637E+03 EK= 0.49456E+01 SP= 0.00E+00 SK= 0.00E+00
1547 T= 341. E= -.73562631E+03 F= -.74034862E+03 E0= -.74034862E+03 EK= 0.47223E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.686694382966E+03 0.54047E+02 -0.10501E+04 5120 0.212E+02
DAV: 2 -0.746009915888E+03 -0.59316E+02 -0.59214E+02 6016 0.443E+01
DAV: 3 -0.746642528642E+03 -0.63261E+00 -0.63247E+00 5984 0.491E+00
DAV: 4 -0.746654654890E+03 -0.12126E-01 -0.12125E-01 6064 0.598E-01 0.161E+01
DAV: 5 -0.741828759196E+03 0.48259E+01 -0.47717E+00 5936 0.669E+00 0.874E+00
DAV: 6 -0.740733771651E+03 0.10950E+01 -0.64037E+00 6000 0.634E+00 0.247E+00
DAV: 7 -0.740787173122E+03 -0.53401E-01 -0.12795E+00 5936 0.283E+00 0.173E+00
DAV: 8 -0.740787084876E+03 0.88246E-04 -0.12140E-01 5936 0.935E-01 0.830E-01
DAV: 9 -0.740785474392E+03 0.16105E-02 -0.30379E-02 5888 0.401E-01 0.397E-01
DAV: 10 -0.740783842171E+03 0.16322E-02 -0.97275E-03 6400 0.332E-01 0.126E-01
DAV: 11 -0.740783910444E+03 -0.68273E-04 -0.48357E-03 6016 0.172E-01 0.803E-02
DAV: 12 -0.740783914009E+03 -0.35656E-05 -0.55692E-04 5968 0.511E-02 0.527E-02
DAV: 13 -0.740783894622E+03 0.19387E-04 -0.25514E-04 5904 0.434E-02 0.254E-02
DAV: 14 -0.740783892018E+03 0.26034E-05 -0.34016E-05 4736 0.227E-02
1548 T= 345. E= -.73601575E+03 F= -.74078389E+03 E0= -.74078791E+03 EK= 0.47681E+01 SP= 0.00E+00 SK= 0.00E+00
1549 T= 362. E= -.73550863E+03 F= -.74051092E+03 E0= -.74051092E+03 EK= 0.50023E+01 SP= 0.00E+00 SK= 0.00E+00
1550 T= 366. E= -.73571257E+03 F= -.74078073E+03 E0= -.74078073E+03 EK= 0.50682E+01 SP= 0.00E+00 SK= 0.00E+00
1551 T= 381. E= -.73564576E+03 F= -.74091872E+03 E0= -.74091872E+03 EK= 0.52730E+01 SP= 0.00E+00 SK= 0.00E+00
1552 T= 402. E= -.73551079E+03 F= -.74106604E+03 E0= -.74106604E+03 EK= 0.55552E+01 SP= 0.00E+00 SK= 0.00E+00
1553 T= 385. E= -.73551219E+03 F= -.74083424E+03 E0= -.74083424E+03 EK= 0.53221E+01 SP= 0.00E+00 SK= 0.00E+00
1554 T= 375. E= -.73570044E+03 F= -.74088902E+03 E0= -.74088902E+03 EK= 0.51886E+01 SP= 0.00E+00 SK= 0.00E+00
1555 T= 375. E= -.73563874E+03 F= -.74082675E+03 E0= -.74082675E+03 EK= 0.51880E+01 SP= 0.00E+00 SK= 0.00E+00
1556 T= 360. E= -.73575875E+03 F= -.74074161E+03 E0= -.74074161E+03 EK= 0.49829E+01 SP= 0.00E+00 SK= 0.00E+00
1557 T= 350. E= -.73609894E+03 F= -.74094050E+03 E0= -.74094050E+03 EK= 0.48416E+01 SP= 0.00E+00 SK= 0.00E+00
1558 T= 357. E= -.73604970E+03 F= -.74098151E+03 E0= -.74098151E+03 EK= 0.49318E+01 SP= 0.00E+00 SK= 0.00E+00
1559 T= 344. E= -.73596103E+03 F= -.74072204E+03 E0= -.74072204E+03 EK= 0.47610E+01 SP= 0.00E+00 SK= 0.00E+00
1560 T= 345. E= -.73604298E+03 F= -.74081163E+03 E0= -.74081163E+03 EK= 0.47686E+01 SP= 0.00E+00 SK= 0.00E+00
1561 T= 362. E= -.73580797E+03 F= -.74081262E+03 E0= -.74081262E+03 EK= 0.50046E+01 SP= 0.00E+00 SK= 0.00E+00
1562 T= 373. E= -.73561220E+03 F= -.74076611E+03 E0= -.74076611E+03 EK= 0.51539E+01 SP= 0.00E+00 SK= 0.00E+00
1563 T= 364. E= -.73563654E+03 F= -.74066471E+03 E0= -.74066471E+03 EK= 0.50282E+01 SP= 0.00E+00 SK= 0.00E+00
1564 T= 344. E= -.73586029E+03 F= -.74062378E+03 E0= -.74062378E+03 EK= 0.47635E+01 SP= 0.00E+00 SK= 0.00E+00
1565 T= 349. E= -.73553963E+03 F= -.74037256E+03 E0= -.74037256E+03 EK= 0.48329E+01 SP= 0.00E+00 SK= 0.00E+00
1566 T= 386. E= -.73512580E+03 F= -.74047029E+03 E0= -.74047029E+03 EK= 0.53445E+01 SP= 0.00E+00 SK= 0.00E+00
1567 T= 413. E= -.73478031E+03 F= -.74049591E+03 E0= -.74049591E+03 EK= 0.57156E+01 SP= 0.00E+00 SK= 0.00E+00
1568 T= 404. E= -.73491134E+03 F= -.74049649E+03 E0= -.74049649E+03 EK= 0.55852E+01 SP= 0.00E+00 SK= 0.00E+00
1569 T= 386. E= -.73511188E+03 F= -.74045096E+03 E0= -.74045096E+03 EK= 0.53391E+01 SP= 0.00E+00 SK= 0.00E+00
1570 T= 384. E= -.73525288E+03 F= -.74056742E+03 E0= -.74056742E+03 EK= 0.53145E+01 SP= 0.00E+00 SK= 0.00E+00
1571 T= 397. E= -.73535334E+03 F= -.74084148E+03 E0= -.74084148E+03 EK= 0.54881E+01 SP= 0.00E+00 SK= 0.00E+00
1572 T= 418. E= -.73533288E+03 F= -.74112103E+03 E0= -.74112103E+03 EK= 0.57881E+01 SP= 0.00E+00 SK= 0.00E+00
1573 T= 411. E= -.73542301E+03 F= -.74110350E+03 E0= -.74110350E+03 EK= 0.56805E+01 SP= 0.00E+00 SK= 0.00E+00
1574 T= 410. E= -.73550344E+03 F= -.74117724E+03 E0= -.74117724E+03 EK= 0.56738E+01 SP= 0.00E+00 SK= 0.00E+00
1575 T= 395. E= -.73562078E+03 F= -.74107873E+03 E0= -.74107873E+03 EK= 0.54579E+01 SP= 0.00E+00 SK= 0.00E+00
1576 T= 377. E= -.73579950E+03 F= -.74101353E+03 E0= -.74101353E+03 EK= 0.52140E+01 SP= 0.00E+00 SK= 0.00E+00
1577 T= 389. E= -.73580273E+03 F= -.74118598E+03 E0= -.74118598E+03 EK= 0.53832E+01 SP= 0.00E+00 SK= 0.00E+00
1578 T= 411. E= -.73559552E+03 F= -.74128632E+03 E0= -.74128632E+03 EK= 0.56908E+01 SP= 0.00E+00 SK= 0.00E+00
1579 T= 412. E= -.73560326E+03 F= -.74130146E+03 E0= -.74130146E+03 EK= 0.56982E+01 SP= 0.00E+00 SK= 0.00E+00
1580 T= 409. E= -.73561941E+03 F= -.74127625E+03 E0= -.74127625E+03 EK= 0.56568E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.705453377434E+03 0.35331E+02 -0.85645E+03 5120 0.193E+02
DAV: 2 -0.745054656722E+03 -0.39601E+02 -0.39576E+02 5920 0.364E+01
DAV: 3 -0.745477898357E+03 -0.42324E+00 -0.42315E+00 6064 0.397E+00
DAV: 4 -0.745487339036E+03 -0.94407E-02 -0.94394E-02 6016 0.525E-01 0.138E+01
DAV: 5 -0.741865228467E+03 0.36221E+01 -0.40010E+00 6080 0.585E+00 0.739E+00
DAV: 6 -0.741102914561E+03 0.76231E+00 -0.47374E+00 6016 0.573E+00 0.217E+00
DAV: 7 -0.741155032014E+03 -0.52117E-01 -0.10223E+00 5936 0.233E+00 0.168E+00
DAV: 8 -0.741152377310E+03 0.26547E-02 -0.90239E-02 6000 0.680E-01 0.804E-01
DAV: 9 -0.741147717701E+03 0.46596E-02 -0.20966E-02 5952 0.341E-01 0.314E-01
DAV: 10 -0.741147172542E+03 0.54516E-03 -0.34775E-03 6208 0.236E-01 0.991E-02
DAV: 11 -0.741147277236E+03 -0.10469E-03 -0.37381E-03 6016 0.157E-01 0.843E-02
DAV: 12 -0.741147230234E+03 0.47002E-04 -0.44817E-04 5984 0.468E-02 0.510E-02
DAV: 13 -0.741147202805E+03 0.27429E-04 -0.13534E-04 6016 0.315E-02 0.178E-02
DAV: 14 -0.741147198031E+03 0.47741E-05 -0.52999E-05 5584 0.257E-02
1581 T= 388. E= -.73577706E+03 F= -.74114720E+03 E0= -.74115111E+03 EK= 0.53701E+01 SP= 0.00E+00 SK= 0.00E+00
1582 T= 394. E= -.73537631E+03 F= -.74082140E+03 E0= -.74082140E+03 EK= 0.54451E+01 SP= 0.00E+00 SK= 0.00E+00
1583 T= 387. E= -.73555549E+03 F= -.74091103E+03 E0= -.74091103E+03 EK= 0.53555E+01 SP= 0.00E+00 SK= 0.00E+00
1584 T= 363. E= -.73585800E+03 F= -.74087224E+03 E0= -.74087224E+03 EK= 0.50142E+01 SP= 0.00E+00 SK= 0.00E+00
1585 T= 317. E= -.73615071E+03 F= -.74053948E+03 E0= -.74053948E+03 EK= 0.43888E+01 SP= 0.00E+00 SK= 0.00E+00
1586 T= 310. E= -.73617771E+03 F= -.74046597E+03 E0= -.74046597E+03 EK= 0.42883E+01 SP= 0.00E+00 SK= 0.00E+00
1587 T= 334. E= -.73608985E+03 F= -.74070609E+03 E0= -.74070609E+03 EK= 0.46162E+01 SP= 0.00E+00 SK= 0.00E+00
1588 T= 339. E= -.73594027E+03 F= -.74062844E+03 E0= -.74062844E+03 EK= 0.46882E+01 SP= 0.00E+00 SK= 0.00E+00
1589 T= 367. E= -.73593582E+03 F= -.74101062E+03 E0= -.74101062E+03 EK= 0.50748E+01 SP= 0.00E+00 SK= 0.00E+00
1590 T= 366. E= -.73583938E+03 F= -.74089646E+03 E0= -.74089646E+03 EK= 0.50571E+01 SP= 0.00E+00 SK= 0.00E+00
1591 T= 390. E= -.73578891E+03 F= -.74117702E+03 E0= -.74117702E+03 EK= 0.53881E+01 SP= 0.00E+00 SK= 0.00E+00
1592 T= 400. E= -.73575400E+03 F= -.74129093E+03 E0= -.74129093E+03 EK= 0.55369E+01 SP= 0.00E+00 SK= 0.00E+00
1593 T= 400. E= -.73593083E+03 F= -.74146929E+03 E0= -.74146929E+03 EK= 0.55385E+01 SP= 0.00E+00 SK= 0.00E+00
1594 T= 410. E= -.73595360E+03 F= -.74161971E+03 E0= -.74161971E+03 EK= 0.56661E+01 SP= 0.00E+00 SK= 0.00E+00
1595 T= 401. E= -.73602150E+03 F= -.74156285E+03 E0= -.74156285E+03 EK= 0.55414E+01 SP= 0.00E+00 SK= 0.00E+00
1596 T= 378. E= -.73609598E+03 F= -.74132630E+03 E0= -.74132630E+03 EK= 0.52303E+01 SP= 0.00E+00 SK= 0.00E+00
1597 T= 370. E= -.73592609E+03 F= -.74104088E+03 E0= -.74104088E+03 EK= 0.51148E+01 SP= 0.00E+00 SK= 0.00E+00
1598 T= 365. E= -.73610258E+03 F= -.74114452E+03 E0= -.74114452E+03 EK= 0.50419E+01 SP= 0.00E+00 SK= 0.00E+00
1599 T= 351. E= -.73629415E+03 F= -.74114565E+03 E0= -.74114565E+03 EK= 0.48515E+01 SP= 0.00E+00 SK= 0.00E+00
1600 T= 363. E= -.73629017E+03 F= -.74130568E+03 E0= -.74130568E+03 EK= 0.50155E+01 SP= 0.00E+00 SK= 0.00E+00
1601 T= 367. E= -.73648021E+03 F= -.74154930E+03 E0= -.74154930E+03 EK= 0.50691E+01 SP= 0.00E+00 SK= 0.00E+00
1602 T= 355. E= -.73647396E+03 F= -.74138258E+03 E0= -.74138258E+03 EK= 0.49086E+01 SP= 0.00E+00 SK= 0.00E+00
1603 T= 363. E= -.73636279E+03 F= -.74139023E+03 E0= -.74139023E+03 EK= 0.50274E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.715080095556E+03 0.26067E+02 -0.72282E+03 5120 0.179E+02
DAV: 2 -0.745245407370E+03 -0.30165E+02 -0.30152E+02 6032 0.320E+01
DAV: 3 -0.745536787396E+03 -0.29138E+00 -0.29133E+00 6016 0.331E+00
DAV: 4 -0.745543531981E+03 -0.67446E-02 -0.67438E-02 6016 0.446E-01 0.128E+01
DAV: 5 -0.742318264239E+03 0.32253E+01 -0.36360E+00 6064 0.559E+00 0.687E+00
DAV: 6 -0.741674073601E+03 0.64419E+00 -0.42600E+00 5936 0.502E+00 0.204E+00
DAV: 7 -0.741708005904E+03 -0.33932E-01 -0.78826E-01 5920 0.215E+00 0.146E+00
DAV: 8 -0.741709911604E+03 -0.19057E-02 -0.85082E-02 5888 0.734E-01 0.576E-01
DAV: 9 -0.741706419449E+03 0.34922E-02 -0.13830E-02 6016 0.291E-01 0.248E-01
DAV: 10 -0.741706146975E+03 0.27247E-03 -0.41229E-03 6016 0.202E-01 0.852E-02
DAV: 11 -0.741706211497E+03 -0.64522E-04 -0.22729E-03 5840 0.112E-01 0.676E-02
DAV: 12 -0.741706186483E+03 0.25014E-04 -0.21397E-04 6080 0.324E-02 0.456E-02
DAV: 13 -0.741706177011E+03 0.94723E-05 -0.17899E-04 6016 0.318E-02 0.216E-02
DAV: 14 -0.741706172973E+03 0.40372E-05 -0.17226E-05 4096 0.195E-02
1604 T= 367. E= -.73663479E+03 F= -.74170617E+03 E0= -.74171009E+03 EK= 0.50714E+01 SP= 0.00E+00 SK= 0.00E+00
1605 T= 364. E= -.73599058E+03 F= -.74103172E+03 E0= -.74103172E+03 EK= 0.50411E+01 SP= 0.00E+00 SK= 0.00E+00
1606 T= 360. E= -.73606202E+03 F= -.74104423E+03 E0= -.74104423E+03 EK= 0.49822E+01 SP= 0.00E+00 SK= 0.00E+00
1607 T= 370. E= -.73592219E+03 F= -.74103673E+03 E0= -.74103673E+03 EK= 0.51145E+01 SP= 0.00E+00 SK= 0.00E+00
1608 T= 396. E= -.73563578E+03 F= -.74110863E+03 E0= -.74110863E+03 EK= 0.54728E+01 SP= 0.00E+00 SK= 0.00E+00
1609 T= 418. E= -.73531462E+03 F= -.74109258E+03 E0= -.74109258E+03 EK= 0.57780E+01 SP= 0.00E+00 SK= 0.00E+00
1610 T= 409. E= -.73547036E+03 F= -.74113164E+03 E0= -.74113164E+03 EK= 0.56613E+01 SP= 0.00E+00 SK= 0.00E+00
1611 T= 387. E= -.73557064E+03 F= -.74092986E+03 E0= -.74092986E+03 EK= 0.53592E+01 SP= 0.00E+00 SK= 0.00E+00
1612 T= 402. E= -.73505493E+03 F= -.74062027E+03 E0= -.74062027E+03 EK= 0.55653E+01 SP= 0.00E+00 SK= 0.00E+00
1613 T= 425. E= -.73467662E+03 F= -.74055168E+03 E0= -.74055168E+03 EK= 0.58751E+01 SP= 0.00E+00 SK= 0.00E+00
1614 T= 416. E= -.73461764E+03 F= -.74037251E+03 E0= -.74037251E+03 EK= 0.57549E+01 SP= 0.00E+00 SK= 0.00E+00
1615 T= 389. E= -.73473710E+03 F= -.74012052E+03 E0= -.74012052E+03 EK= 0.53834E+01 SP= 0.00E+00 SK= 0.00E+00
1616 T= 373. E= -.73487677E+03 F= -.74004194E+03 E0= -.74004194E+03 EK= 0.51652E+01 SP= 0.00E+00 SK= 0.00E+00
1617 T= 389. E= -.73461883E+03 F= -.73999252E+03 E0= -.73999252E+03 EK= 0.53737E+01 SP= 0.00E+00 SK= 0.00E+00
1618 T= 408. E= -.73433794E+03 F= -.73997893E+03 E0= -.73997893E+03 EK= 0.56410E+01 SP= 0.00E+00 SK= 0.00E+00
1619 T= 418. E= -.73444486E+03 F= -.74022659E+03 E0= -.74022659E+03 EK= 0.57817E+01 SP= 0.00E+00 SK= 0.00E+00
1620 T= 371. E= -.73498564E+03 F= -.74011696E+03 E0= -.74011696E+03 EK= 0.51313E+01 SP= 0.00E+00 SK= 0.00E+00
1621 T= 357. E= -.73507567E+03 F= -.74001187E+03 E0= -.74001187E+03 EK= 0.49362E+01 SP= 0.00E+00 SK= 0.00E+00
1622 T= 399. E= -.73456418E+03 F= -.74008003E+03 E0= -.74008003E+03 EK= 0.55158E+01 SP= 0.00E+00 SK= 0.00E+00
1623 T= 401. E= -.73447325E+03 F= -.74001860E+03 E0= -.74001860E+03 EK= 0.55454E+01 SP= 0.00E+00 SK= 0.00E+00
1624 T= 391. E= -.73490347E+03 F= -.74031412E+03 E0= -.74031412E+03 EK= 0.54107E+01 SP= 0.00E+00 SK= 0.00E+00
1625 T= 408. E= -.73506525E+03 F= -.74071067E+03 E0= -.74071067E+03 EK= 0.56454E+01 SP= 0.00E+00 SK= 0.00E+00
1626 T= 430. E= -.73484470E+03 F= -.74078566E+03 E0= -.74078566E+03 EK= 0.59410E+01 SP= 0.00E+00 SK= 0.00E+00
1627 T= 445. E= -.73477179E+03 F= -.74092128E+03 E0= -.74092128E+03 EK= 0.61495E+01 SP= 0.00E+00 SK= 0.00E+00
1628 T= 416. E= -.73481656E+03 F= -.74057294E+03 E0= -.74057294E+03 EK= 0.57564E+01 SP= 0.00E+00 SK= 0.00E+00
1629 T= 426. E= -.73474614E+03 F= -.74063183E+03 E0= -.74063183E+03 EK= 0.58857E+01 SP= 0.00E+00 SK= 0.00E+00
1630 T= 401. E= -.73489413E+03 F= -.74043690E+03 E0= -.74043690E+03 EK= 0.55428E+01 SP= 0.00E+00 SK= 0.00E+00
1631 T= 367. E= -.73521449E+03 F= -.74029300E+03 E0= -.74029300E+03 EK= 0.50785E+01 SP= 0.00E+00 SK= 0.00E+00
1632 T= 381. E= -.73504239E+03 F= -.74030735E+03 E0= -.74030735E+03 EK= 0.52650E+01 SP= 0.00E+00 SK= 0.00E+00
1633 T= 404. E= -.73513263E+03 F= -.74071686E+03 E0= -.74071686E+03 EK= 0.55842E+01 SP= 0.00E+00 SK= 0.00E+00
1634 T= 415. E= -.73491847E+03 F= -.74065249E+03 E0= -.74065249E+03 EK= 0.57340E+01 SP= 0.00E+00 SK= 0.00E+00
1635 T= 437. E= -.73480143E+03 F= -.74085016E+03 E0= -.74085016E+03 EK= 0.60487E+01 SP= 0.00E+00 SK= 0.00E+00
1636 T= 425. E= -.73486184E+03 F= -.74073999E+03 E0= -.74073999E+03 EK= 0.58782E+01 SP= 0.00E+00 SK= 0.00E+00
1637 T= 413. E= -.73478748E+03 F= -.74049426E+03 E0= -.74049426E+03 EK= 0.57068E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.713538846563E+03 0.28167E+02 -0.74940E+03 5120 0.182E+02
DAV: 2 -0.744708448025E+03 -0.31170E+02 -0.31155E+02 6016 0.326E+01
DAV: 3 -0.745001666247E+03 -0.29322E+00 -0.29317E+00 6000 0.335E+00
DAV: 4 -0.745008571118E+03 -0.69049E-02 -0.69041E-02 6016 0.448E-01 0.133E+01
DAV: 5 -0.741536540611E+03 0.34720E+01 -0.39329E+00 6272 0.590E+00 0.715E+00
DAV: 6 -0.740807242531E+03 0.72930E+00 -0.44461E+00 5952 0.501E+00 0.202E+00
DAV: 7 -0.740861667911E+03 -0.54425E-01 -0.81981E-01 5968 0.199E+00 0.163E+00
DAV: 8 -0.740859022259E+03 0.26457E-02 -0.14885E-01 5856 0.624E-01 0.108E+00
DAV: 9 -0.740857576658E+03 0.14456E-02 -0.43623E-02 5824 0.398E-01 0.553E-01
DAV: 10 -0.740856208371E+03 0.13683E-02 -0.17100E-02 5952 0.239E-01 0.210E-01
DAV: 11 -0.740855950859E+03 0.25751E-03 -0.38596E-03 5968 0.173E-01 0.846E-02
DAV: 12 -0.740855970067E+03 -0.19208E-04 -0.11083E-03 5808 0.694E-02 0.434E-02
DAV: 13 -0.740855967004E+03 0.30634E-05 -0.67302E-05 6128 0.204E-02
1638 T= 420. E= -.73504268E+03 F= -.74085597E+03 E0= -.74086418E+03 EK= 0.58133E+01 SP= 0.00E+00 SK= 0.00E+00
1639 T= 378. E= -.73455405E+03 F= -.73978888E+03 E0= -.73978888E+03 EK= 0.52348E+01 SP= 0.00E+00 SK= 0.00E+00
1640 T= 364. E= -.73482863E+03 F= -.73986999E+03 E0= -.73986999E+03 EK= 0.50414E+01 SP= 0.00E+00 SK= 0.00E+00
1641 T= 358. E= -.73498117E+03 F= -.73993067E+03 E0= -.73993067E+03 EK= 0.49495E+01 SP= 0.00E+00 SK= 0.00E+00
1642 T= 360. E= -.73490846E+03 F= -.73988489E+03 E0= -.73988489E+03 EK= 0.49764E+01 SP= 0.00E+00 SK= 0.00E+00
1643 T= 400. E= -.73494243E+03 F= -.74047074E+03 E0= -.74047074E+03 EK= 0.55283E+01 SP= 0.00E+00 SK= 0.00E+00
1644 T= 401. E= -.73501081E+03 F= -.74055889E+03 E0= -.74055889E+03 EK= 0.55481E+01 SP= 0.00E+00 SK= 0.00E+00
1645 T= 432. E= -.73490063E+03 F= -.74086878E+03 E0= -.74086878E+03 EK= 0.59681E+01 SP= 0.00E+00 SK= 0.00E+00
1646 T= 452. E= -.73472035E+03 F= -.74096660E+03 E0= -.74096660E+03 EK= 0.62463E+01 SP= 0.00E+00 SK= 0.00E+00
1647 T= 448. E= -.73453987E+03 F= -.74073420E+03 E0= -.74073420E+03 EK= 0.61943E+01 SP= 0.00E+00 SK= 0.00E+00
1648 T= 418. E= -.73467621E+03 F= -.74045297E+03 E0= -.74045297E+03 EK= 0.57768E+01 SP= 0.00E+00 SK= 0.00E+00
1649 T= 388. E= -.73481078E+03 F= -.74018019E+03 E0= -.74018019E+03 EK= 0.53694E+01 SP= 0.00E+00 SK= 0.00E+00
1650 T= 377. E= -.73484627E+03 F= -.74006340E+03 E0= -.74006340E+03 EK= 0.52171E+01 SP= 0.00E+00 SK= 0.00E+00
1651 T= 369. E= -.73515401E+03 F= -.74025258E+03 E0= -.74025258E+03 EK= 0.50986E+01 SP= 0.00E+00 SK= 0.00E+00
1652 T= 401. E= -.73514142E+03 F= -.74068167E+03 E0= -.74068167E+03 EK= 0.55403E+01 SP= 0.00E+00 SK= 0.00E+00
1653 T= 415. E= -.73499212E+03 F= -.74072700E+03 E0= -.74072700E+03 EK= 0.57349E+01 SP= 0.00E+00 SK= 0.00E+00
1654 T= 413. E= -.73518083E+03 F= -.74088740E+03 E0= -.74088740E+03 EK= 0.57066E+01 SP= 0.00E+00 SK= 0.00E+00
1655 T= 410. E= -.73519837E+03 F= -.74087154E+03 E0= -.74087154E+03 EK= 0.56732E+01 SP= 0.00E+00 SK= 0.00E+00
1656 T= 386. E= -.73537651E+03 F= -.74072115E+03 E0= -.74072115E+03 EK= 0.53446E+01 SP= 0.00E+00 SK= 0.00E+00
1657 T= 349. E= -.73574680E+03 F= -.74057805E+03 E0= -.74057805E+03 EK= 0.48313E+01 SP= 0.00E+00 SK= 0.00E+00
1658 T= 339. E= -.73610083E+03 F= -.74079619E+03 E0= -.74079619E+03 EK= 0.46954E+01 SP= 0.00E+00 SK= 0.00E+00
1659 T= 364. E= -.73629620E+03 F= -.74132787E+03 E0= -.74132787E+03 EK= 0.50317E+01 SP= 0.00E+00 SK= 0.00E+00
1660 T= 379. E= -.73616876E+03 F= -.74141318E+03 E0= -.74141318E+03 EK= 0.52444E+01 SP= 0.00E+00 SK= 0.00E+00
1661 T= 409. E= -.73595318E+03 F= -.74161470E+03 E0= -.74161470E+03 EK= 0.56615E+01 SP= 0.00E+00 SK= 0.00E+00
1662 T= 413. E= -.73582039E+03 F= -.74153604E+03 E0= -.74153604E+03 EK= 0.57156E+01 SP= 0.00E+00 SK= 0.00E+00
1663 T= 394. E= -.73541990E+03 F= -.74086844E+03 E0= -.74086844E+03 EK= 0.54485E+01 SP= 0.00E+00 SK= 0.00E+00
1664 T= 400. E= -.73548167E+03 F= -.74101650E+03 E0= -.74101650E+03 EK= 0.55348E+01 SP= 0.00E+00 SK= 0.00E+00
1665 T= 367. E= -.73562517E+03 F= -.74070503E+03 E0= -.74070503E+03 EK= 0.50799E+01 SP= 0.00E+00 SK= 0.00E+00
1666 T= 338. E= -.73561770E+03 F= -.74029034E+03 E0= -.74029034E+03 EK= 0.46726E+01 SP= 0.00E+00 SK= 0.00E+00
1667 T= 335. E= -.73574525E+03 F= -.74037204E+03 E0= -.74037204E+03 EK= 0.46268E+01 SP= 0.00E+00 SK= 0.00E+00
1668 T= 364. E= -.73544174E+03 F= -.74047952E+03 E0= -.74047952E+03 EK= 0.50378E+01 SP= 0.00E+00 SK= 0.00E+00
1669 T= 393. E= -.73511725E+03 F= -.74055026E+03 E0= -.74055026E+03 EK= 0.54330E+01 SP= 0.00E+00 SK= 0.00E+00
1670 T= 413. E= -.73519770E+03 F= -.74090352E+03 E0= -.74090352E+03 EK= 0.57058E+01 SP= 0.00E+00 SK= 0.00E+00
1671 T= 404. E= -.73543722E+03 F= -.74101845E+03 E0= -.74101845E+03 EK= 0.55812E+01 SP= 0.00E+00 SK= 0.00E+00
1672 T= 392. E= -.73544717E+03 F= -.74086950E+03 E0= -.74086950E+03 EK= 0.54223E+01 SP= 0.00E+00 SK= 0.00E+00
1673 T= 388. E= -.73557914E+03 F= -.74094438E+03 E0= -.74094438E+03 EK= 0.53652E+01 SP= 0.00E+00 SK= 0.00E+00
1674 T= 351. E= -.73574507E+03 F= -.74059905E+03 E0= -.74059905E+03 EK= 0.48540E+01 SP= 0.00E+00 SK= 0.00E+00
1675 T= 340. E= -.73572268E+03 F= -.74042915E+03 E0= -.74042915E+03 EK= 0.47065E+01 SP= 0.00E+00 SK= 0.00E+00
1676 T= 350. E= -.73559061E+03 F= -.74042685E+03 E0= -.74042685E+03 EK= 0.48362E+01 SP= 0.00E+00 SK= 0.00E+00
1677 T= 336. E= -.73558951E+03 F= -.74023928E+03 E0= -.74023928E+03 EK= 0.46498E+01 SP= 0.00E+00 SK= 0.00E+00
1678 T= 351. E= -.73548209E+03 F= -.74033527E+03 E0= -.74033527E+03 EK= 0.48532E+01 SP= 0.00E+00 SK= 0.00E+00
1679 T= 388. E= -.73546554E+03 F= -.74083571E+03 E0= -.74083571E+03 EK= 0.53702E+01 SP= 0.00E+00 SK= 0.00E+00
1680 T= 397. E= -.73543711E+03 F= -.74093019E+03 E0= -.74093019E+03 EK= 0.54931E+01 SP= 0.00E+00 SK= 0.00E+00
1681 T= 427. E= -.73503325E+03 F= -.74093288E+03 E0= -.74093288E+03 EK= 0.58996E+01 SP= 0.00E+00 SK= 0.00E+00
1682 T= 411. E= -.73500396E+03 F= -.74069221E+03 E0= -.74069221E+03 EK= 0.56883E+01 SP= 0.00E+00 SK= 0.00E+00
1683 T= 398. E= -.73512833E+03 F= -.74063833E+03 E0= -.74063833E+03 EK= 0.55100E+01 SP= 0.00E+00 SK= 0.00E+00
1684 T= 401. E= -.73492081E+03 F= -.74046335E+03 E0= -.74046335E+03 EK= 0.55425E+01 SP= 0.00E+00 SK= 0.00E+00
1685 T= 404. E= -.73482768E+03 F= -.74041218E+03 E0= -.74041218E+03 EK= 0.55845E+01 SP= 0.00E+00 SK= 0.00E+00
1686 T= 394. E= -.73517601E+03 F= -.74062581E+03 E0= -.74062581E+03 EK= 0.54498E+01 SP= 0.00E+00 SK= 0.00E+00
1687 T= 363. E= -.73524551E+03 F= -.74027076E+03 E0= -.74027076E+03 EK= 0.50252E+01 SP= 0.00E+00 SK= 0.00E+00
1688 T= 349. E= -.73534792E+03 F= -.74017881E+03 E0= -.74017881E+03 EK= 0.48309E+01 SP= 0.00E+00 SK= 0.00E+00
1689 T= 346. E= -.73548247E+03 F= -.74026174E+03 E0= -.74026174E+03 EK= 0.47793E+01 SP= 0.00E+00 SK= 0.00E+00
1690 T= 331. E= -.73551849E+03 F= -.74009345E+03 E0= -.74009345E+03 EK= 0.45750E+01 SP= 0.00E+00 SK= 0.00E+00
1691 T= 339. E= -.73550665E+03 F= -.74019075E+03 E0= -.74019075E+03 EK= 0.46841E+01 SP= 0.00E+00 SK= 0.00E+00
1692 T= 363. E= -.73548049E+03 F= -.74050569E+03 E0= -.74050569E+03 EK= 0.50252E+01 SP= 0.00E+00 SK= 0.00E+00
1693 T= 366. E= -.73542679E+03 F= -.74048881E+03 E0= -.74048881E+03 EK= 0.50620E+01 SP= 0.00E+00 SK= 0.00E+00
1694 T= 370. E= -.73560273E+03 F= -.74072182E+03 E0= -.74072182E+03 EK= 0.51191E+01 SP= 0.00E+00 SK= 0.00E+00
1695 T= 370. E= -.73566214E+03 F= -.74078161E+03 E0= -.74078161E+03 EK= 0.51195E+01 SP= 0.00E+00 SK= 0.00E+00
1696 T= 387. E= -.73553190E+03 F= -.74087857E+03 E0= -.74087857E+03 EK= 0.53467E+01 SP= 0.00E+00 SK= 0.00E+00
1697 T= 403. E= -.73528482E+03 F= -.74086444E+03 E0= -.74086444E+03 EK= 0.55796E+01 SP= 0.00E+00 SK= 0.00E+00
1698 T= 399. E= -.73529415E+03 F= -.74081716E+03 E0= -.74081716E+03 EK= 0.55230E+01 SP= 0.00E+00 SK= 0.00E+00
1699 T= 386. E= -.73553004E+03 F= -.74086625E+03 E0= -.74086625E+03 EK= 0.53362E+01 SP= 0.00E+00 SK= 0.00E+00
1700 T= 395. E= -.73537804E+03 F= -.74083882E+03 E0= -.74083882E+03 EK= 0.54608E+01 SP= 0.00E+00 SK= 0.00E+00
1701 T= 400. E= -.73533111E+03 F= -.74085721E+03 E0= -.74085721E+03 EK= 0.55261E+01 SP= 0.00E+00 SK= 0.00E+00
1702 T= 383. E= -.73542770E+03 F= -.74072259E+03 E0= -.74072259E+03 EK= 0.52949E+01 SP= 0.00E+00 SK= 0.00E+00
1703 T= 386. E= -.73551366E+03 F= -.74085073E+03 E0= -.74085073E+03 EK= 0.53371E+01 SP= 0.00E+00 SK= 0.00E+00
1704 T= 381. E= -.73563629E+03 F= -.74090547E+03 E0= -.74090547E+03 EK= 0.52692E+01 SP= 0.00E+00 SK= 0.00E+00
1705 T= 373. E= -.73570910E+03 F= -.74086386E+03 E0= -.74086386E+03 EK= 0.51548E+01 SP= 0.00E+00 SK= 0.00E+00
1706 T= 378. E= -.73588416E+03 F= -.74110914E+03 E0= -.74110914E+03 EK= 0.52250E+01 SP= 0.00E+00 SK= 0.00E+00
1707 T= 383. E= -.73599863E+03 F= -.74129634E+03 E0= -.74129634E+03 EK= 0.52977E+01 SP= 0.00E+00 SK= 0.00E+00
1708 T= 387. E= -.73593754E+03 F= -.74128407E+03 E0= -.74128407E+03 EK= 0.53465E+01 SP= 0.00E+00 SK= 0.00E+00
1709 T= 388. E= -.73590054E+03 F= -.74126453E+03 E0= -.74126453E+03 EK= 0.53640E+01 SP= 0.00E+00 SK= 0.00E+00
1710 T= 407. E= -.73565917E+03 F= -.74128448E+03 E0= -.74128448E+03 EK= 0.56253E+01 SP= 0.00E+00 SK= 0.00E+00
1711 T= 441. E= -.73528935E+03 F= -.74138541E+03 E0= -.74138541E+03 EK= 0.60961E+01 SP= 0.00E+00 SK= 0.00E+00
1712 T= 436. E= -.73541279E+03 F= -.74144556E+03 E0= -.74144556E+03 EK= 0.60328E+01 SP= 0.00E+00 SK= 0.00E+00
1713 T= 416. E= -.73545937E+03 F= -.74121017E+03 E0= -.74121017E+03 EK= 0.57508E+01 SP= 0.00E+00 SK= 0.00E+00
1714 T= 393. E= -.73543809E+03 F= -.74087519E+03 E0= -.74087519E+03 EK= 0.54371E+01 SP= 0.00E+00 SK= 0.00E+00
1715 T= 358. E= -.73578222E+03 F= -.74073385E+03 E0= -.74073385E+03 EK= 0.49516E+01 SP= 0.00E+00 SK= 0.00E+00
1716 T= 344. E= -.73578896E+03 F= -.74055009E+03 E0= -.74055009E+03 EK= 0.47611E+01 SP= 0.00E+00 SK= 0.00E+00
1717 T= 353. E= -.73567915E+03 F= -.74055522E+03 E0= -.74055522E+03 EK= 0.48761E+01 SP= 0.00E+00 SK= 0.00E+00
1718 T= 381. E= -.73534909E+03 F= -.74061658E+03 E0= -.74061658E+03 EK= 0.52675E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714530716909E+03 0.26325E+02 -0.73711E+03 5168 0.181E+02
DAV: 2 -0.745568829794E+03 -0.31038E+02 -0.31023E+02 6016 0.326E+01
DAV: 3 -0.745871037131E+03 -0.30221E+00 -0.30215E+00 6016 0.342E+00
DAV: 4 -0.745878291941E+03 -0.72548E-02 -0.72539E-02 6016 0.461E-01 0.151E+01
DAV: 5 -0.741948265635E+03 0.39300E+01 -0.45308E+00 6032 0.636E+00 0.816E+00
DAV: 6 -0.741109090655E+03 0.83917E+00 -0.50085E+00 5936 0.550E+00 0.233E+00
DAV: 7 -0.741149664730E+03 -0.40574E-01 -0.93124E-01 5904 0.232E+00 0.153E+00
DAV: 8 -0.741149157563E+03 0.50717E-03 -0.94560E-02 5952 0.752E-01 0.713E-01
DAV: 9 -0.741147494461E+03 0.16631E-02 -0.17201E-02 5952 0.320E-01 0.340E-01
DAV: 10 -0.741147239940E+03 0.25452E-03 -0.48597E-03 6016 0.216E-01 0.919E-02
DAV: 11 -0.741147259129E+03 -0.19189E-04 -0.19721E-03 5952 0.106E-01 0.480E-02
DAV: 12 -0.741147268136E+03 -0.90070E-05 -0.17090E-04 6016 0.300E-02 0.282E-02
DAV: 13 -0.741147270643E+03 -0.25065E-05 -0.54355E-05 5904 0.191E-02
1719 T= 420. E= -.73534520E+03 F= -.74114727E+03 E0= -.74115118E+03 EK= 0.58021E+01 SP= 0.00E+00 SK= 0.00E+00
1720 T= 424. E= -.73495124E+03 F= -.74081847E+03 E0= -.74081847E+03 EK= 0.58672E+01 SP= 0.00E+00 SK= 0.00E+00
1721 T= 420. E= -.73511088E+03 F= -.74091887E+03 E0= -.74091887E+03 EK= 0.58080E+01 SP= 0.00E+00 SK= 0.00E+00
1722 T= 409. E= -.73509598E+03 F= -.74074709E+03 E0= -.74074709E+03 EK= 0.56511E+01 SP= 0.00E+00 SK= 0.00E+00
1723 T= 402. E= -.73510405E+03 F= -.74066920E+03 E0= -.74066920E+03 EK= 0.55652E+01 SP= 0.00E+00 SK= 0.00E+00
1724 T= 406. E= -.73491059E+03 F= -.74052319E+03 E0= -.74052319E+03 EK= 0.56126E+01 SP= 0.00E+00 SK= 0.00E+00
1725 T= 424. E= -.73451848E+03 F= -.74038836E+03 E0= -.74038836E+03 EK= 0.58699E+01 SP= 0.00E+00 SK= 0.00E+00
1726 T= 408. E= -.73449990E+03 F= -.74013780E+03 E0= -.74013780E+03 EK= 0.56379E+01 SP= 0.00E+00 SK= 0.00E+00
1727 T= 387. E= -.73455457E+03 F= -.73991376E+03 E0= -.73991376E+03 EK= 0.53592E+01 SP= 0.00E+00 SK= 0.00E+00
1728 T= 370. E= -.73468484E+03 F= -.73980488E+03 E0= -.73980488E+03 EK= 0.51200E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722078140958E+03 0.19069E+02 -0.56071E+03 5120 0.158E+02
DAV: 2 -0.744171553309E+03 -0.22093E+02 -0.22083E+02 6016 0.274E+01
DAV: 3 -0.744374394537E+03 -0.20284E+00 -0.20281E+00 6016 0.278E+00
DAV: 4 -0.744379201713E+03 -0.48072E-02 -0.48065E-02 6016 0.374E-01 0.124E+01
DAV: 5 -0.741131310847E+03 0.32479E+01 -0.41362E+00 6000 0.566E+00 0.646E+00
DAV: 6 -0.740481018741E+03 0.65029E+00 -0.42648E+00 6000 0.516E+00 0.189E+00
DAV: 7 -0.740523495772E+03 -0.42477E-01 -0.84400E-01 5968 0.215E+00 0.167E+00
DAV: 8 -0.740521371303E+03 0.21245E-02 -0.79217E-02 5952 0.597E-01 0.961E-01
DAV: 9 -0.740517766791E+03 0.36045E-02 -0.29045E-02 5824 0.406E-01 0.585E-01
DAV: 10 -0.740517334025E+03 0.43277E-03 -0.15065E-02 5840 0.232E-01 0.260E-01
DAV: 11 -0.740516450098E+03 0.88393E-03 -0.76226E-03 6176 0.245E-01 0.167E-01
DAV: 12 -0.740516283398E+03 0.16670E-03 -0.65737E-03 5824 0.151E-01 0.866E-02
DAV: 13 -0.740516177576E+03 0.10582E-03 -0.90140E-04 5872 0.722E-02 0.384E-02
DAV: 14 -0.740516164704E+03 0.12871E-04 -0.17064E-04 6096 0.324E-02 0.219E-02
DAV: 15 -0.740516162668E+03 0.20364E-05 -0.48841E-05 5888 0.202E-02
1729 T= 355. E= -.73560891E+03 F= -.74051616E+03 E0= -.74052459E+03 EK= 0.49073E+01 SP= 0.00E+00 SK= 0.00E+00
1730 T= 357. E= -.73525502E+03 F= -.74019506E+03 E0= -.74019506E+03 EK= 0.49400E+01 SP= 0.00E+00 SK= 0.00E+00
1731 T= 361. E= -.73526650E+03 F= -.74025856E+03 E0= -.74025856E+03 EK= 0.49921E+01 SP= 0.00E+00 SK= 0.00E+00
1732 T= 379. E= -.73509241E+03 F= -.74033006E+03 E0= -.74033006E+03 EK= 0.52376E+01 SP= 0.00E+00 SK= 0.00E+00
1733 T= 388. E= -.73508330E+03 F= -.74045022E+03 E0= -.74045022E+03 EK= 0.53669E+01 SP= 0.00E+00 SK= 0.00E+00
1734 T= 397. E= -.73507758E+03 F= -.74056763E+03 E0= -.74056763E+03 EK= 0.54900E+01 SP= 0.00E+00 SK= 0.00E+00
1735 T= 430. E= -.73502287E+03 F= -.74096693E+03 E0= -.74096693E+03 EK= 0.59441E+01 SP= 0.00E+00 SK= 0.00E+00
1736 T= 439. E= -.73490632E+03 F= -.74097990E+03 E0= -.74097990E+03 EK= 0.60736E+01 SP= 0.00E+00 SK= 0.00E+00
1737 T= 432. E= -.73509138E+03 F= -.74107282E+03 E0= -.74107282E+03 EK= 0.59814E+01 SP= 0.00E+00 SK= 0.00E+00
1738 T= 427. E= -.73538879E+03 F= -.74129089E+03 E0= -.74129089E+03 EK= 0.59021E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724421650759E+03 0.16095E+02 -0.54491E+03 5120 0.155E+02
DAV: 2 -0.745079034371E+03 -0.20657E+02 -0.20647E+02 5888 0.266E+01
DAV: 3 -0.745284036030E+03 -0.20500E+00 -0.20496E+00 6144 0.276E+00
DAV: 4 -0.745288505444E+03 -0.44694E-02 -0.44689E-02 6032 0.363E-01 0.126E+01
DAV: 5 -0.742142622339E+03 0.31459E+01 -0.38215E+00 5984 0.577E+00 0.659E+00
DAV: 6 -0.741535453094E+03 0.60717E+00 -0.41349E+00 5920 0.502E+00 0.195E+00
DAV: 7 -0.741573013807E+03 -0.37561E-01 -0.74075E-01 5904 0.203E+00 0.153E+00
DAV: 8 -0.741574701865E+03 -0.16881E-02 -0.75471E-02 5920 0.591E-01 0.720E-01
DAV: 9 -0.741572847150E+03 0.18547E-02 -0.11151E-02 5984 0.291E-01 0.370E-01
DAV: 10 -0.741572370732E+03 0.47642E-03 -0.36070E-03 6016 0.192E-01 0.935E-02
DAV: 11 -0.741572377635E+03 -0.69028E-05 -0.20222E-03 5968 0.109E-01 0.472E-02
DAV: 12 -0.741572381144E+03 -0.35092E-05 -0.19662E-04 5984 0.294E-02 0.344E-02
DAV: 13 -0.741572374211E+03 0.69332E-05 -0.52276E-05 5376 0.214E-02
1739 T= 392. E= -.73614627E+03 F= -.74157237E+03 E0= -.74157625E+03 EK= 0.54261E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741547249495E+03 0.25132E-01 -0.99261E+01 5120 0.210E+01 0.268E+00
DAV: 2 -0.741722874954E+03 -0.17563E+00 -0.23205E+00 6000 0.303E+00 0.128E+00
DAV: 3 -0.741698762365E+03 0.24113E-01 -0.67947E-02 6048 0.701E-01 0.747E-01
DAV: 4 -0.741689842290E+03 0.89201E-02 -0.34412E-02 5952 0.484E-01 0.233E-01
DAV: 5 -0.741689670365E+03 0.17193E-03 -0.69288E-03 6096 0.235E-01 0.159E-01
DAV: 6 -0.741689702693E+03 -0.32328E-04 -0.24400E-03 5984 0.121E-01 0.107E-01
DAV: 7 -0.741689627341E+03 0.75352E-04 -0.21322E-04 6176 0.455E-02 0.618E-02
DAV: 8 -0.741689605018E+03 0.22323E-04 -0.12516E-04 6016 0.301E-02 0.150E-02
DAV: 9 -0.741689602743E+03 0.22748E-05 -0.21498E-05 3600 0.144E-02
1740 T= 380. E= -.73643183E+03 F= -.74168960E+03 E0= -.74169351E+03 EK= 0.52578E+01 SP= 0.00E+00 SK= 0.00E+00
1741 T= 407. E= -.73586465E+03 F= -.74149541E+03 E0= -.74149541E+03 EK= 0.56308E+01 SP= 0.00E+00 SK= 0.00E+00
1742 T= 413. E= -.73572124E+03 F= -.74143414E+03 E0= -.74143414E+03 EK= 0.57129E+01 SP= 0.00E+00 SK= 0.00E+00
1743 T= 428. E= -.73562450E+03 F= -.74154566E+03 E0= -.74154566E+03 EK= 0.59212E+01 SP= 0.00E+00 SK= 0.00E+00
1744 T= 425. E= -.73561843E+03 F= -.74149289E+03 E0= -.74149289E+03 EK= 0.58745E+01 SP= 0.00E+00 SK= 0.00E+00
1745 T= 394. E= -.73592987E+03 F= -.74138579E+03 E0= -.74138579E+03 EK= 0.54559E+01 SP= 0.00E+00 SK= 0.00E+00
1746 T= 374. E= -.73606170E+03 F= -.74123019E+03 E0= -.74123019E+03 EK= 0.51685E+01 SP= 0.00E+00 SK= 0.00E+00
1747 T= 364. E= -.73622712E+03 F= -.74125847E+03 E0= -.74125847E+03 EK= 0.50313E+01 SP= 0.00E+00 SK= 0.00E+00
1748 T= 350. E= -.73623160E+03 F= -.74107864E+03 E0= -.74107864E+03 EK= 0.48470E+01 SP= 0.00E+00 SK= 0.00E+00
1749 T= 358. E= -.73611562E+03 F= -.74107282E+03 E0= -.74107282E+03 EK= 0.49572E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727276537126E+03 0.14413E+02 -0.46656E+03 5120 0.144E+02
DAV: 2 -0.744595710378E+03 -0.17319E+02 -0.17312E+02 6000 0.243E+01
DAV: 3 -0.744758889000E+03 -0.16318E+00 -0.16315E+00 6000 0.250E+00
DAV: 4 -0.744763098043E+03 -0.42090E-02 -0.42084E-02 6016 0.339E-01 0.117E+01
DAV: 5 -0.742012488072E+03 0.27506E+01 -0.36344E+00 6016 0.535E+00 0.602E+00
DAV: 6 -0.741510606305E+03 0.50188E+00 -0.35741E+00 5968 0.456E+00 0.195E+00
DAV: 7 -0.741541488036E+03 -0.30882E-01 -0.71278E-01 5920 0.188E+00 0.150E+00
DAV: 8 -0.741538554988E+03 0.29330E-02 -0.72001E-02 5856 0.573E-01 0.795E-01
DAV: 9 -0.741537992386E+03 0.56260E-03 -0.14044E-02 6016 0.341E-01 0.377E-01
DAV: 10 -0.741537109419E+03 0.88297E-03 -0.81733E-03 5936 0.204E-01 0.149E-01
DAV: 11 -0.741536936638E+03 0.17278E-03 -0.62840E-03 5856 0.143E-01 0.980E-02
DAV: 12 -0.741536849004E+03 0.87634E-04 -0.13652E-03 5808 0.568E-02 0.438E-02
DAV: 13 -0.741536847919E+03 0.10851E-05 -0.64111E-05 5968 0.166E-02
1750 T= 366. E= -.73647841E+03 F= -.74153685E+03 E0= -.74154519E+03 EK= 0.50584E+01 SP= 0.00E+00 SK= 0.00E+00
1751 T= 358. E= -.73606057E+03 F= -.74101177E+03 E0= -.74101177E+03 EK= 0.49512E+01 SP= 0.00E+00 SK= 0.00E+00
1752 T= 375. E= -.73576455E+03 F= -.74095794E+03 E0= -.74095794E+03 EK= 0.51934E+01 SP= 0.00E+00 SK= 0.00E+00
1753 T= 372. E= -.73567252E+03 F= -.74082110E+03 E0= -.74082110E+03 EK= 0.51486E+01 SP= 0.00E+00 SK= 0.00E+00
1754 T= 362. E= -.73566352E+03 F= -.74067182E+03 E0= -.74067182E+03 EK= 0.50083E+01 SP= 0.00E+00 SK= 0.00E+00
1755 T= 379. E= -.73537136E+03 F= -.74060787E+03 E0= -.74060787E+03 EK= 0.52365E+01 SP= 0.00E+00 SK= 0.00E+00
1756 T= 397. E= -.73512571E+03 F= -.74061926E+03 E0= -.74061926E+03 EK= 0.54935E+01 SP= 0.00E+00 SK= 0.00E+00
1757 T= 411. E= -.73500203E+03 F= -.74068091E+03 E0= -.74068091E+03 EK= 0.56789E+01 SP= 0.00E+00 SK= 0.00E+00
1758 T= 385. E= -.73516534E+03 F= -.74048352E+03 E0= -.74048352E+03 EK= 0.53182E+01 SP= 0.00E+00 SK= 0.00E+00
1759 T= 351. E= -.73559261E+03 F= -.74045127E+03 E0= -.74045127E+03 EK= 0.48587E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725584075320E+03 0.15953E+02 -0.49976E+03 5120 0.149E+02
DAV: 2 -0.744122689503E+03 -0.18539E+02 -0.18531E+02 6016 0.252E+01
DAV: 3 -0.744295107567E+03 -0.17242E+00 -0.17238E+00 6032 0.257E+00
DAV: 4 -0.744299545656E+03 -0.44381E-02 -0.44376E-02 6096 0.350E-01 0.118E+01
DAV: 5 -0.741356068049E+03 0.29435E+01 -0.36656E+00 5920 0.563E+00 0.608E+00
DAV: 6 -0.740755319663E+03 0.60075E+00 -0.37550E+00 5952 0.501E+00 0.190E+00
DAV: 7 -0.740791508958E+03 -0.36189E-01 -0.74593E-01 5904 0.193E+00 0.157E+00
DAV: 8 -0.740788538226E+03 0.29707E-02 -0.72048E-02 5984 0.587E-01 0.707E-01
DAV: 9 -0.740785588556E+03 0.29497E-02 -0.11835E-02 5952 0.264E-01 0.315E-01
DAV: 10 -0.740785242530E+03 0.34603E-03 -0.29128E-03 6208 0.181E-01 0.762E-02
DAV: 11 -0.740785318738E+03 -0.76208E-04 -0.17464E-03 6016 0.960E-02 0.559E-02
DAV: 12 -0.740785307873E+03 0.10865E-04 -0.14154E-04 5936 0.268E-02 0.355E-02
DAV: 13 -0.740785306144E+03 0.17286E-05 -0.79809E-05 5648 0.220E-02
1760 T= 347. E= -.73598809E+03 F= -.74078531E+03 E0= -.74078923E+03 EK= 0.47972E+01 SP= 0.00E+00 SK= 0.00E+00
1761 T= 361. E= -.73517842E+03 F= -.74017234E+03 E0= -.74017234E+03 EK= 0.49939E+01 SP= 0.00E+00 SK= 0.00E+00
1762 T= 377. E= -.73500570E+03 F= -.74021501E+03 E0= -.74021501E+03 EK= 0.52093E+01 SP= 0.00E+00 SK= 0.00E+00
1763 T= 364. E= -.73497518E+03 F= -.74000760E+03 E0= -.74000760E+03 EK= 0.50324E+01 SP= 0.00E+00 SK= 0.00E+00
1764 T= 362. E= -.73470701E+03 F= -.73971136E+03 E0= -.73971136E+03 EK= 0.50044E+01 SP= 0.00E+00 SK= 0.00E+00
1765 T= 397. E= -.73475826E+03 F= -.74025146E+03 E0= -.74025146E+03 EK= 0.54932E+01 SP= 0.00E+00 SK= 0.00E+00
1766 T= 405. E= -.73492964E+03 F= -.74052976E+03 E0= -.74052976E+03 EK= 0.56001E+01 SP= 0.00E+00 SK= 0.00E+00
1767 T= 411. E= -.73499810E+03 F= -.74068633E+03 E0= -.74068633E+03 EK= 0.56882E+01 SP= 0.00E+00 SK= 0.00E+00
1768 T= 425. E= -.73495745E+03 F= -.74083880E+03 E0= -.74083880E+03 EK= 0.58814E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728965971189E+03 0.11819E+02 -0.42839E+03 5120 0.138E+02
DAV: 2 -0.743619351615E+03 -0.14653E+02 -0.14649E+02 6016 0.224E+01
DAV: 3 -0.743752865256E+03 -0.13351E+00 -0.13350E+00 6016 0.225E+00
DAV: 4 -0.743756200819E+03 -0.33356E-02 -0.33353E-02 6016 0.306E-01 0.109E+01
DAV: 5 -0.741281722712E+03 0.24745E+01 -0.29783E+00 6144 0.521E+00 0.577E+00
DAV: 6 -0.740810058073E+03 0.47166E+00 -0.35253E+00 5984 0.476E+00 0.167E+00
DAV: 7 -0.740843153866E+03 -0.33096E-01 -0.69652E-01 5904 0.195E+00 0.140E+00
DAV: 8 -0.740843072151E+03 0.81714E-04 -0.66366E-02 5952 0.586E-01 0.646E-01
DAV: 9 -0.740838414214E+03 0.46579E-02 -0.13796E-02 5824 0.302E-01 0.349E-01
DAV: 10 -0.740837826029E+03 0.58819E-03 -0.21875E-02 5808 0.291E-01 0.336E-01
DAV: 11 -0.740836555795E+03 0.12702E-02 -0.10850E-02 5920 0.158E-01 0.924E-02
DAV: 12 -0.740836535040E+03 0.20755E-04 -0.91357E-04 5888 0.714E-02 0.497E-02
DAV: 13 -0.740836541205E+03 -0.61653E-05 -0.17247E-04 6304 0.339E-02 0.364E-02
DAV: 14 -0.740836538647E+03 0.25578E-05 -0.74362E-05 5664 0.216E-02
1769 T= 427. E= -.73493305E+03 F= -.74083654E+03 E0= -.74084476E+03 EK= 0.59035E+01 SP= 0.00E+00 SK= 0.00E+00
1770 T= 439. E= -.73446642E+03 F= -.74054292E+03 E0= -.74054292E+03 EK= 0.60765E+01 SP= 0.00E+00 SK= 0.00E+00
1771 T= 418. E= -.73495694E+03 F= -.74074092E+03 E0= -.74074092E+03 EK= 0.57840E+01 SP= 0.00E+00 SK= 0.00E+00
1772 T= 397. E= -.73533990E+03 F= -.74083068E+03 E0= -.74083068E+03 EK= 0.54908E+01 SP= 0.00E+00 SK= 0.00E+00
1773 T= 404. E= -.73526363E+03 F= -.74085706E+03 E0= -.74085706E+03 EK= 0.55934E+01 SP= 0.00E+00 SK= 0.00E+00
1774 T= 439. E= -.73489433E+03 F= -.74095964E+03 E0= -.74095964E+03 EK= 0.60653E+01 SP= 0.00E+00 SK= 0.00E+00
1775 T= 449. E= -.73452640E+03 F= -.74073676E+03 E0= -.74073676E+03 EK= 0.62104E+01 SP= 0.00E+00 SK= 0.00E+00
1776 T= 405. E= -.73468238E+03 F= -.74027744E+03 E0= -.74027744E+03 EK= 0.55951E+01 SP= 0.00E+00 SK= 0.00E+00
1777 T= 374. E= -.73520575E+03 F= -.74038050E+03 E0= -.74038050E+03 EK= 0.51747E+01 SP= 0.00E+00 SK= 0.00E+00
1778 T= 344. E= -.73550757E+03 F= -.74026121E+03 E0= -.74026121E+03 EK= 0.47536E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725903348409E+03 0.14933E+02 -0.49256E+03 5120 0.148E+02
DAV: 2 -0.744106124628E+03 -0.18203E+02 -0.18195E+02 6016 0.249E+01
DAV: 3 -0.744278173355E+03 -0.17205E+00 -0.17202E+00 6016 0.257E+00
DAV: 4 -0.744282497058E+03 -0.43237E-02 -0.43232E-02 6032 0.348E-01 0.123E+01
DAV: 5 -0.741218154238E+03 0.30643E+01 -0.37535E+00 6112 0.585E+00 0.656E+00
DAV: 6 -0.740638805538E+03 0.57935E+00 -0.42993E+00 5968 0.526E+00 0.206E+00
DAV: 7 -0.740672302729E+03 -0.33497E-01 -0.82366E-01 5904 0.198E+00 0.176E+00
DAV: 8 -0.740667361931E+03 0.49408E-02 -0.93634E-02 6000 0.648E-01 0.102E+00
DAV: 9 -0.740668113381E+03 -0.75145E-03 -0.37175E-02 5808 0.493E-01 0.519E-01
DAV: 10 -0.740664719650E+03 0.33937E-02 -0.39358E-02 5920 0.421E-01 0.261E-01
DAV: 11 -0.740664106098E+03 0.61355E-03 -0.12459E-02 5808 0.189E-01 0.119E-01
DAV: 12 -0.740664034601E+03 0.71497E-04 -0.13065E-03 5920 0.750E-02 0.556E-02
DAV: 13 -0.740664024050E+03 0.10552E-04 -0.16619E-04 6112 0.328E-02 0.314E-02
DAV: 14 -0.740664023803E+03 0.24633E-06 -0.69978E-05 5968 0.266E-02
1779 T= 345. E= -.73588819E+03 F= -.74066402E+03 E0= -.74067563E+03 EK= 0.47758E+01 SP= 0.00E+00 SK= 0.00E+00
1780 T= 351. E= -.73578186E+03 F= -.74063769E+03 E0= -.74063769E+03 EK= 0.48558E+01 SP= 0.00E+00 SK= 0.00E+00
1781 T= 340. E= -.73605201E+03 F= -.74075618E+03 E0= -.74075618E+03 EK= 0.47042E+01 SP= 0.00E+00 SK= 0.00E+00
1782 T= 322. E= -.73637526E+03 F= -.74082351E+03 E0= -.74082351E+03 EK= 0.44483E+01 SP= 0.00E+00 SK= 0.00E+00
1783 T= 304. E= -.73638367E+03 F= -.74059114E+03 E0= -.74059114E+03 EK= 0.42075E+01 SP= 0.00E+00 SK= 0.00E+00
1784 T= 313. E= -.73632626E+03 F= -.74065344E+03 E0= -.74065344E+03 EK= 0.43272E+01 SP= 0.00E+00 SK= 0.00E+00
1785 T= 315. E= -.73631322E+03 F= -.74066569E+03 E0= -.74066569E+03 EK= 0.43525E+01 SP= 0.00E+00 SK= 0.00E+00
1786 T= 338. E= -.73601397E+03 F= -.74068221E+03 E0= -.74068221E+03 EK= 0.46682E+01 SP= 0.00E+00 SK= 0.00E+00
1787 T= 368. E= -.73585638E+03 F= -.74094805E+03 E0= -.74094805E+03 EK= 0.50917E+01 SP= 0.00E+00 SK= 0.00E+00
1788 T= 362. E= -.73596003E+03 F= -.74096547E+03 E0= -.74096547E+03 EK= 0.50054E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728312635644E+03 0.12351E+02 -0.43458E+03 5120 0.139E+02
DAV: 2 -0.743986133734E+03 -0.15673E+02 -0.15667E+02 6016 0.231E+01
DAV: 3 -0.744130028817E+03 -0.14390E+00 -0.14387E+00 6016 0.234E+00
DAV: 4 -0.744133487598E+03 -0.34588E-02 -0.34584E-02 6016 0.316E-01 0.113E+01
DAV: 5 -0.741638454224E+03 0.24950E+01 -0.29737E+00 6208 0.479E+00 0.601E+00
DAV: 6 -0.741165085907E+03 0.47337E+00 -0.34332E+00 5952 0.445E+00 0.167E+00
DAV: 7 -0.741198281772E+03 -0.33196E-01 -0.68454E-01 5888 0.200E+00 0.135E+00
DAV: 8 -0.741199966232E+03 -0.16845E-02 -0.62840E-02 5904 0.635E-01 0.624E-01
DAV: 9 -0.741196673064E+03 0.32932E-02 -0.17217E-02 5904 0.320E-01 0.269E-01
DAV: 10 -0.741196053921E+03 0.61914E-03 -0.49658E-03 6080 0.242E-01 0.114E-01
DAV: 11 -0.741196118107E+03 -0.64186E-04 -0.39286E-03 5920 0.153E-01 0.853E-02
DAV: 12 -0.741196077188E+03 0.40919E-04 -0.51070E-04 5936 0.480E-02 0.563E-02
DAV: 13 -0.741196046707E+03 0.30481E-04 -0.20379E-04 5952 0.388E-02 0.282E-02
DAV: 14 -0.741196044589E+03 0.21186E-05 -0.45875E-05 5568 0.239E-02
1789 T= 343. E= -.73644967E+03 F= -.74119604E+03 E0= -.74120006E+03 EK= 0.47464E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741252882137E+03 -0.56835E-01 -0.92530E+01 5120 0.203E+01 0.262E+00
DAV: 2 -0.741440614241E+03 -0.18773E+00 -0.23195E+00 6000 0.300E+00 0.117E+00
DAV: 3 -0.741419490826E+03 0.21123E-01 -0.53593E-02 6048 0.621E-01 0.698E-01
DAV: 4 -0.741410132212E+03 0.93586E-02 -0.38037E-02 5952 0.525E-01 0.236E-01
DAV: 5 -0.741409882592E+03 0.24962E-03 -0.11731E-02 6000 0.265E-01 0.202E-01
DAV: 6 -0.741409752129E+03 0.13046E-03 -0.27904E-03 5840 0.120E-01 0.131E-01
DAV: 7 -0.741409636115E+03 0.11601E-03 -0.83166E-04 5824 0.615E-02 0.818E-02
DAV: 8 -0.741409516081E+03 0.12003E-03 -0.15305E-04 5888 0.441E-02 0.489E-02
DAV: 9 -0.741409375443E+03 0.14064E-03 -0.19107E-04 5696 0.640E-02 0.262E-02
DAV: 10 -0.741409349700E+03 0.25744E-04 -0.16179E-04 5888 0.297E-02 0.277E-02
DAV: 11 -0.741409329887E+03 0.19812E-04 -0.93833E-06 3840 0.895E-03 0.255E-02
DAV: 12 -0.741409320074E+03 0.98138E-05 -0.31155E-06 3360 0.493E-03
1790 T= 358. E= -.73646399E+03 F= -.74140932E+03 E0= -.74142018E+03 EK= 0.49453E+01 SP= 0.00E+00 SK= 0.00E+00
1791 T= 371. E= -.73614615E+03 F= -.74127658E+03 E0= -.74127658E+03 EK= 0.51304E+01 SP= 0.00E+00 SK= 0.00E+00
1792 T= 363. E= -.73625213E+03 F= -.74127475E+03 E0= -.74127475E+03 EK= 0.50226E+01 SP= 0.00E+00 SK= 0.00E+00
1793 T= 358. E= -.73634126E+03 F= -.74128724E+03 E0= -.74128724E+03 EK= 0.49460E+01 SP= 0.00E+00 SK= 0.00E+00
1794 T= 373. E= -.73608095E+03 F= -.74124222E+03 E0= -.74124222E+03 EK= 0.51613E+01 SP= 0.00E+00 SK= 0.00E+00
1795 T= 372. E= -.73603861E+03 F= -.74118274E+03 E0= -.74118274E+03 EK= 0.51441E+01 SP= 0.00E+00 SK= 0.00E+00
1796 T= 371. E= -.73615804E+03 F= -.74129009E+03 E0= -.74129009E+03 EK= 0.51320E+01 SP= 0.00E+00 SK= 0.00E+00
1797 T= 371. E= -.73603818E+03 F= -.74116598E+03 E0= -.74116598E+03 EK= 0.51278E+01 SP= 0.00E+00 SK= 0.00E+00
1798 T= 375. E= -.73598916E+03 F= -.74117834E+03 E0= -.74117834E+03 EK= 0.51892E+01 SP= 0.00E+00 SK= 0.00E+00
1799 T= 382. E= -.73583717E+03 F= -.74112515E+03 E0= -.74112515E+03 EK= 0.52880E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725945170092E+03 0.15464E+02 -0.47437E+03 5120 0.145E+02
DAV: 2 -0.744057727159E+03 -0.18113E+02 -0.18103E+02 6032 0.248E+01
DAV: 3 -0.744228134125E+03 -0.17041E+00 -0.17038E+00 6016 0.257E+00
DAV: 4 -0.744232286700E+03 -0.41526E-02 -0.41522E-02 6080 0.343E-01 0.113E+01
DAV: 5 -0.741472829834E+03 0.27595E+01 -0.30291E+00 6128 0.511E+00 0.609E+00
DAV: 6 -0.740845115186E+03 0.62771E+00 -0.39313E+00 5984 0.525E+00 0.165E+00
DAV: 7 -0.740891383506E+03 -0.46268E-01 -0.85166E-01 5984 0.208E+00 0.152E+00
DAV: 8 -0.740887300785E+03 0.40827E-02 -0.57102E-02 5984 0.511E-01 0.926E-01
DAV: 9 -0.740883283058E+03 0.40177E-02 -0.24421E-02 6000 0.386E-01 0.433E-01
DAV: 10 -0.740881052815E+03 0.22302E-02 -0.71171E-03 6528 0.328E-01 0.181E-01
DAV: 11 -0.740880962556E+03 0.90259E-04 -0.71952E-03 6016 0.225E-01 0.946E-02
DAV: 12 -0.740880918042E+03 0.44514E-04 -0.10300E-03 6016 0.774E-02 0.514E-02
DAV: 13 -0.740880898890E+03 0.19152E-04 -0.11806E-04 6032 0.282E-02 0.295E-02
DAV: 14 -0.740880886408E+03 0.12482E-04 -0.39635E-05 5280 0.281E-02 0.117E-02
DAV: 15 -0.740880884229E+03 0.21787E-05 -0.21711E-05 3936 0.172E-02
1800 T= 363. E= -.73586385E+03 F= -.74088088E+03 E0= -.74088494E+03 EK= 0.50170E+01 SP= 0.00E+00 SK= 0.00E+00
1801 T= 345. E= -.73629962E+03 F= -.74107420E+03 E0= -.74107420E+03 EK= 0.47746E+01 SP= 0.00E+00 SK= 0.00E+00
1802 T= 350. E= -.73632294E+03 F= -.74116286E+03 E0= -.74116286E+03 EK= 0.48399E+01 SP= 0.00E+00 SK= 0.00E+00
1803 T= 348. E= -.73628223E+03 F= -.74110097E+03 E0= -.74110097E+03 EK= 0.48187E+01 SP= 0.00E+00 SK= 0.00E+00
1804 T= 342. E= -.73637638E+03 F= -.74110488E+03 E0= -.74110488E+03 EK= 0.47285E+01 SP= 0.00E+00 SK= 0.00E+00
1805 T= 350. E= -.73653417E+03 F= -.74136844E+03 E0= -.74136844E+03 EK= 0.48343E+01 SP= 0.00E+00 SK= 0.00E+00
1806 T= 363. E= -.73657420E+03 F= -.74159495E+03 E0= -.74159495E+03 EK= 0.50207E+01 SP= 0.00E+00 SK= 0.00E+00
1807 T= 358. E= -.73684186E+03 F= -.74179843E+03 E0= -.74179843E+03 EK= 0.49566E+01 SP= 0.00E+00 SK= 0.00E+00
1808 T= 370. E= -.73688356E+03 F= -.74200205E+03 E0= -.74200205E+03 EK= 0.51185E+01 SP= 0.00E+00 SK= 0.00E+00
1809 T= 380. E= -.73668364E+03 F= -.74193540E+03 E0= -.74193540E+03 EK= 0.52518E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727087163798E+03 0.13794E+02 -0.48660E+03 5120 0.147E+02
DAV: 2 -0.744787318099E+03 -0.17700E+02 -0.17693E+02 6016 0.244E+01
DAV: 3 -0.744950504203E+03 -0.16319E+00 -0.16316E+00 6016 0.250E+00
DAV: 4 -0.744954552038E+03 -0.40478E-02 -0.40474E-02 6016 0.335E-01 0.110E+01
DAV: 5 -0.742383325575E+03 0.25712E+01 -0.28091E+00 6176 0.520E+00 0.584E+00
DAV: 6 -0.741821988035E+03 0.56134E+00 -0.37965E+00 5952 0.513E+00 0.159E+00
DAV: 7 -0.741862525703E+03 -0.40538E-01 -0.79631E-01 5968 0.210E+00 0.145E+00
DAV: 8 -0.741861109564E+03 0.14161E-02 -0.62077E-02 5968 0.541E-01 0.826E-01
DAV: 9 -0.741858462283E+03 0.26473E-02 -0.19530E-02 6000 0.339E-01 0.414E-01
DAV: 10 -0.741856515896E+03 0.19464E-02 -0.59375E-03 6544 0.301E-01 0.147E-01
DAV: 11 -0.741856458812E+03 0.57084E-04 -0.50458E-03 6016 0.189E-01 0.625E-02
DAV: 12 -0.741856452206E+03 0.66062E-05 -0.78571E-04 6016 0.622E-02 0.409E-02
DAV: 13 -0.741856429969E+03 0.22237E-04 -0.87839E-05 6016 0.227E-02 0.223E-02
DAV: 14 -0.741856422226E+03 0.77425E-05 -0.21533E-05 4112 0.198E-02
1810 T= 371. E= -.73673100E+03 F= -.74185642E+03 E0= -.74186035E+03 EK= 0.51254E+01 SP= 0.00E+00 SK= 0.00E+00
1811 T= 360. E= -.73637406E+03 F= -.74135050E+03 E0= -.74135050E+03 EK= 0.49764E+01 SP= 0.00E+00 SK= 0.00E+00
1812 T= 355. E= -.73623646E+03 F= -.74114021E+03 E0= -.74114021E+03 EK= 0.49038E+01 SP= 0.00E+00 SK= 0.00E+00
1813 T= 331. E= -.73636663E+03 F= -.74094893E+03 E0= -.74094893E+03 EK= 0.45823E+01 SP= 0.00E+00 SK= 0.00E+00
1814 T= 316. E= -.73642586E+03 F= -.74079308E+03 E0= -.74079308E+03 EK= 0.43672E+01 SP= 0.00E+00 SK= 0.00E+00
1815 T= 331. E= -.73636751E+03 F= -.74095193E+03 E0= -.74095193E+03 EK= 0.45844E+01 SP= 0.00E+00 SK= 0.00E+00
1816 T= 357. E= -.73615367E+03 F= -.74109766E+03 E0= -.74109766E+03 EK= 0.49440E+01 SP= 0.00E+00 SK= 0.00E+00
1817 T= 386. E= -.73611541E+03 F= -.74145621E+03 E0= -.74145621E+03 EK= 0.53408E+01 SP= 0.00E+00 SK= 0.00E+00
1818 T= 395. E= -.73596951E+03 F= -.74143755E+03 E0= -.74143755E+03 EK= 0.54680E+01 SP= 0.00E+00 SK= 0.00E+00
1819 T= 418. E= -.73560742E+03 F= -.74138786E+03 E0= -.74138786E+03 EK= 0.57804E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728104011864E+03 0.13752E+02 -0.44865E+03 5120 0.141E+02
DAV: 2 -0.744550898089E+03 -0.16447E+02 -0.16440E+02 6016 0.238E+01
DAV: 3 -0.744699706040E+03 -0.14881E+00 -0.14879E+00 6000 0.239E+00
DAV: 4 -0.744703319366E+03 -0.36133E-02 -0.36129E-02 6016 0.320E-01 0.114E+01
DAV: 5 -0.742162024685E+03 0.25413E+01 -0.29056E+00 6080 0.508E+00 0.611E+00
DAV: 6 -0.741647732431E+03 0.51429E+00 -0.41908E+00 5936 0.503E+00 0.171E+00
DAV: 7 -0.741697224316E+03 -0.49492E-01 -0.78545E-01 5904 0.183E+00 0.177E+00
DAV: 8 -0.741689329010E+03 0.78953E-02 -0.42528E-02 6016 0.472E-01 0.120E+00
DAV: 9 -0.741679369282E+03 0.99597E-02 -0.24937E-02 5760 0.482E-01 0.600E-01
DAV: 10 -0.741683597916E+03 -0.42286E-02 -0.11436E-01 5776 0.495E-01 0.721E-01
DAV: 11 -0.741675361122E+03 0.82368E-02 -0.42515E-02 6176 0.329E-01 0.218E-01
DAV: 12 -0.741675375294E+03 -0.14172E-04 -0.45000E-03 5952 0.148E-01 0.123E-01
DAV: 13 -0.741675327925E+03 0.47369E-04 -0.59144E-04 6000 0.640E-02 0.626E-02
DAV: 14 -0.741675369163E+03 -0.41238E-04 -0.21250E-04 6000 0.351E-02 0.692E-02
DAV: 15 -0.741675320955E+03 0.48208E-04 -0.48357E-04 5200 0.323E-02 0.185E-02
DAV: 16 -0.741675321589E+03 -0.63358E-06 -0.51928E-05 5584 0.156E-02
1820 T= 403. E= -.73610415E+03 F= -.74167532E+03 E0= -.74168752E+03 EK= 0.55712E+01 SP= 0.00E+00 SK= 0.00E+00
1821 T= 362. E= -.73595868E+03 F= -.74097007E+03 E0= -.74097007E+03 EK= 0.50114E+01 SP= 0.00E+00 SK= 0.00E+00
1822 T= 390. E= -.73586858E+03 F= -.74125709E+03 E0= -.74125709E+03 EK= 0.53885E+01 SP= 0.00E+00 SK= 0.00E+00
1823 T= 398. E= -.73588993E+03 F= -.74139967E+03 E0= -.74139967E+03 EK= 0.55097E+01 SP= 0.00E+00 SK= 0.00E+00
1824 T= 388. E= -.73611817E+03 F= -.74147843E+03 E0= -.74147843E+03 EK= 0.53603E+01 SP= 0.00E+00 SK= 0.00E+00
1825 T= 397. E= -.73612694E+03 F= -.74161156E+03 E0= -.74161156E+03 EK= 0.54846E+01 SP= 0.00E+00 SK= 0.00E+00
1826 T= 408. E= -.73613080E+03 F= -.74177269E+03 E0= -.74177269E+03 EK= 0.56419E+01 SP= 0.00E+00 SK= 0.00E+00
1827 T= 403. E= -.73630963E+03 F= -.74188486E+03 E0= -.74188486E+03 EK= 0.55752E+01 SP= 0.00E+00 SK= 0.00E+00
1828 T= 381. E= -.73650542E+03 F= -.74177805E+03 E0= -.74177805E+03 EK= 0.52726E+01 SP= 0.00E+00 SK= 0.00E+00
1829 T= 396. E= -.73626656E+03 F= -.74174352E+03 E0= -.74174352E+03 EK= 0.54770E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721931885521E+03 0.19743E+02 -0.56244E+03 5120 0.157E+02
DAV: 2 -0.744109691125E+03 -0.22178E+02 -0.22167E+02 6048 0.274E+01
DAV: 3 -0.744319668346E+03 -0.20998E+00 -0.20994E+00 6016 0.282E+00
DAV: 4 -0.744324749066E+03 -0.50807E-02 -0.50801E-02 6064 0.378E-01 0.122E+01
DAV: 5 -0.741346915423E+03 0.29778E+01 -0.34708E+00 6112 0.526E+00 0.649E+00
DAV: 6 -0.740729787932E+03 0.61713E+00 -0.39203E+00 6016 0.491E+00 0.184E+00
DAV: 7 -0.740774165902E+03 -0.44378E-01 -0.80520E-01 5968 0.209E+00 0.147E+00
DAV: 8 -0.740773255080E+03 0.91082E-03 -0.67437E-02 5904 0.623E-01 0.705E-01
DAV: 9 -0.740770435313E+03 0.28198E-02 -0.17672E-02 5984 0.310E-01 0.295E-01
DAV: 10 -0.740770243735E+03 0.19158E-03 -0.35686E-03 6016 0.199E-01 0.992E-02
DAV: 11 -0.740770279017E+03 -0.35282E-04 -0.29158E-03 6016 0.135E-01 0.651E-02
DAV: 12 -0.740770262776E+03 0.16241E-04 -0.36922E-04 5952 0.427E-02 0.407E-02
DAV: 13 -0.740770249606E+03 0.13170E-04 -0.11715E-04 5760 0.274E-02 0.185E-02
DAV: 14 -0.740770241349E+03 0.82574E-05 -0.35623E-05 4848 0.233E-02
1830 T= 397. E= -.73527283E+03 F= -.74077024E+03 E0= -.74077534E+03 EK= 0.54974E+01 SP= 0.00E+00 SK= 0.00E+00
1831 T= 388. E= -.73521389E+03 F= -.74058277E+03 E0= -.74058277E+03 EK= 0.53689E+01 SP= 0.00E+00 SK= 0.00E+00
1832 T= 387. E= -.73519108E+03 F= -.74054206E+03 E0= -.74054206E+03 EK= 0.53510E+01 SP= 0.00E+00 SK= 0.00E+00
1833 T= 395. E= -.73524617E+03 F= -.74070303E+03 E0= -.74070303E+03 EK= 0.54569E+01 SP= 0.00E+00 SK= 0.00E+00
1834 T= 390. E= -.73527429E+03 F= -.74067150E+03 E0= -.74067150E+03 EK= 0.53972E+01 SP= 0.00E+00 SK= 0.00E+00
1835 T= 397. E= -.73534654E+03 F= -.74083206E+03 E0= -.74083206E+03 EK= 0.54855E+01 SP= 0.00E+00 SK= 0.00E+00
1836 T= 398. E= -.73546127E+03 F= -.74096764E+03 E0= -.74096764E+03 EK= 0.55064E+01 SP= 0.00E+00 SK= 0.00E+00
1837 T= 401. E= -.73558215E+03 F= -.74112881E+03 E0= -.74112881E+03 EK= 0.55467E+01 SP= 0.00E+00 SK= 0.00E+00
1838 T= 395. E= -.73566474E+03 F= -.74112748E+03 E0= -.74112748E+03 EK= 0.54627E+01 SP= 0.00E+00 SK= 0.00E+00
1839 T= 383. E= -.73558073E+03 F= -.74088456E+03 E0= -.74088456E+03 EK= 0.53038E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727189548110E+03 0.13581E+02 -0.47191E+03 5120 0.145E+02
DAV: 2 -0.744613440543E+03 -0.17424E+02 -0.17417E+02 6016 0.244E+01
DAV: 3 -0.744777683325E+03 -0.16424E+00 -0.16422E+00 6016 0.250E+00
DAV: 4 -0.744781777379E+03 -0.40941E-02 -0.40936E-02 6048 0.340E-01 0.119E+01
DAV: 5 -0.741864014780E+03 0.29178E+01 -0.31430E+00 6080 0.546E+00 0.646E+00
DAV: 6 -0.741247491276E+03 0.61652E+00 -0.45298E+00 5936 0.551E+00 0.189E+00
DAV: 7 -0.741285081115E+03 -0.37590E-01 -0.88302E-01 5888 0.206E+00 0.175E+00
DAV: 8 -0.741273270967E+03 0.11810E-01 -0.78651E-02 5968 0.635E-01 0.105E+00
DAV: 9 -0.741279106498E+03 -0.58355E-02 -0.20042E-01 5776 0.612E-01 0.742E-01
DAV: 10 -0.741266556678E+03 0.12550E-01 -0.31576E-02 6096 0.425E-01 0.288E-01
DAV: 11 -0.741266592376E+03 -0.35697E-04 -0.65909E-03 6064 0.209E-01 0.878E-02
DAV: 12 -0.741266653804E+03 -0.61428E-04 -0.13143E-03 5952 0.927E-02 0.667E-02
DAV: 13 -0.741266639827E+03 0.13977E-04 -0.55918E-04 5808 0.369E-02 0.463E-02
DAV: 14 -0.741266687406E+03 -0.47579E-04 -0.70041E-04 5520 0.425E-02 0.666E-02
DAV: 15 -0.741266623836E+03 0.63569E-04 -0.39705E-04 4960 0.303E-02 0.132E-02
DAV: 16 -0.741266625892E+03 -0.20560E-05 -0.28886E-05 4592 0.133E-02
1840 T= 379. E= -.73602873E+03 F= -.74126663E+03 E0= -.74127489E+03 EK= 0.52379E+01 SP= 0.00E+00 SK= 0.00E+00
1841 T= 359. E= -.73580733E+03 F= -.74077468E+03 E0= -.74077468E+03 EK= 0.49674E+01 SP= 0.00E+00 SK= 0.00E+00
1842 T= 354. E= -.73569391E+03 F= -.74059299E+03 E0= -.74059299E+03 EK= 0.48991E+01 SP= 0.00E+00 SK= 0.00E+00
1843 T= 338. E= -.73597657E+03 F= -.74064903E+03 E0= -.74064903E+03 EK= 0.46725E+01 SP= 0.00E+00 SK= 0.00E+00
1844 T= 350. E= -.73606018E+03 F= -.74090368E+03 E0= -.74090368E+03 EK= 0.48435E+01 SP= 0.00E+00 SK= 0.00E+00
1845 T= 383. E= -.73564283E+03 F= -.74094294E+03 E0= -.74094294E+03 EK= 0.53001E+01 SP= 0.00E+00 SK= 0.00E+00
1846 T= 390. E= -.73569207E+03 F= -.74108805E+03 E0= -.74108805E+03 EK= 0.53960E+01 SP= 0.00E+00 SK= 0.00E+00
1847 T= 384. E= -.73586164E+03 F= -.74117784E+03 E0= -.74117784E+03 EK= 0.53162E+01 SP= 0.00E+00 SK= 0.00E+00
1848 T= 383. E= -.73584220E+03 F= -.74113756E+03 E0= -.74113756E+03 EK= 0.52954E+01 SP= 0.00E+00 SK= 0.00E+00
1849 T= 386. E= -.73574866E+03 F= -.74109264E+03 E0= -.74109264E+03 EK= 0.53440E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730044752324E+03 0.11222E+02 -0.38977E+03 5168 0.132E+02
DAV: 2 -0.744019501397E+03 -0.13975E+02 -0.13969E+02 6016 0.220E+01
DAV: 3 -0.744148582294E+03 -0.12908E+00 -0.12906E+00 6016 0.224E+00
DAV: 4 -0.744151840830E+03 -0.32585E-02 -0.32582E-02 6064 0.302E-01 0.110E+01
DAV: 5 -0.741737936764E+03 0.24139E+01 -0.27052E+00 6032 0.518E+00 0.600E+00
DAV: 6 -0.741204178280E+03 0.53376E+00 -0.36051E+00 5968 0.528E+00 0.166E+00
DAV: 7 -0.741253118132E+03 -0.48940E-01 -0.82241E-01 5904 0.199E+00 0.152E+00
DAV: 8 -0.741249155888E+03 0.39622E-02 -0.49137E-02 6016 0.472E-01 0.973E-01
DAV: 9 -0.741246698510E+03 0.24574E-02 -0.24861E-02 5936 0.402E-01 0.464E-01
DAV: 10 -0.741244997042E+03 0.17015E-02 -0.69807E-03 6624 0.266E-01 0.170E-01
DAV: 11 -0.741244902496E+03 0.94546E-04 -0.40698E-03 6016 0.173E-01 0.548E-02
DAV: 12 -0.741244944960E+03 -0.42465E-04 -0.66522E-04 5920 0.544E-02 0.296E-02
DAV: 13 -0.741244942708E+03 0.22524E-05 -0.67506E-05 5888 0.212E-02
1850 T= 390. E= -.73585198E+03 F= -.74124494E+03 E0= -.74124893E+03 EK= 0.53930E+01 SP= 0.00E+00 SK= 0.00E+00
1851 T= 373. E= -.73555940E+03 F= -.74071222E+03 E0= -.74071222E+03 EK= 0.51528E+01 SP= 0.00E+00 SK= 0.00E+00
1852 T= 374. E= -.73544790E+03 F= -.74062578E+03 E0= -.74062578E+03 EK= 0.51779E+01 SP= 0.00E+00 SK= 0.00E+00
1853 T= 357. E= -.73557555E+03 F= -.74051712E+03 E0= -.74051712E+03 EK= 0.49416E+01 SP= 0.00E+00 SK= 0.00E+00
1854 T= 342. E= -.73576219E+03 F= -.74049248E+03 E0= -.74049248E+03 EK= 0.47303E+01 SP= 0.00E+00 SK= 0.00E+00
1855 T= 365. E= -.73584956E+03 F= -.74090025E+03 E0= -.74090025E+03 EK= 0.50507E+01 SP= 0.00E+00 SK= 0.00E+00
1856 T= 394. E= -.73591444E+03 F= -.74136478E+03 E0= -.74136478E+03 EK= 0.54503E+01 SP= 0.00E+00 SK= 0.00E+00
1857 T= 430. E= -.73599536E+03 F= -.74193789E+03 E0= -.74193789E+03 EK= 0.59425E+01 SP= 0.00E+00 SK= 0.00E+00
1858 T= 427. E= -.73606889E+03 F= -.74196983E+03 E0= -.74196983E+03 EK= 0.59009E+01 SP= 0.00E+00 SK= 0.00E+00
1859 T= 404. E= -.73622240E+03 F= -.74181599E+03 E0= -.74181599E+03 EK= 0.55936E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726807642562E+03 0.14437E+02 -0.47562E+03 5120 0.146E+02
DAV: 2 -0.744770284468E+03 -0.17963E+02 -0.17956E+02 6016 0.248E+01
DAV: 3 -0.744935664068E+03 -0.16538E+00 -0.16535E+00 6016 0.253E+00
DAV: 4 -0.744939727879E+03 -0.40638E-02 -0.40634E-02 6016 0.341E-01 0.114E+01
DAV: 5 -0.742231651327E+03 0.27081E+01 -0.29909E+00 6112 0.527E+00 0.614E+00
DAV: 6 -0.741668117754E+03 0.56353E+00 -0.39039E+00 5952 0.513E+00 0.178E+00
DAV: 7 -0.741707168065E+03 -0.39050E-01 -0.79676E-01 5904 0.208E+00 0.148E+00
DAV: 8 -0.741706534934E+03 0.63313E-03 -0.69167E-02 6000 0.603E-01 0.722E-01
DAV: 9 -0.741703768582E+03 0.27664E-02 -0.16332E-02 5904 0.301E-01 0.325E-01
DAV: 10 -0.741703078137E+03 0.69045E-03 -0.44630E-03 6192 0.230E-01 0.103E-01
DAV: 11 -0.741703150620E+03 -0.72483E-04 -0.33481E-03 5952 0.147E-01 0.637E-02
DAV: 12 -0.741703131601E+03 0.19019E-04 -0.44382E-04 5904 0.470E-02 0.384E-02
DAV: 13 -0.741703126794E+03 0.48069E-05 -0.13922E-04 5968 0.286E-02 0.215E-02
DAV: 14 -0.741703124940E+03 0.18539E-05 -0.16384E-05 4096 0.198E-02
1860 T= 404. E= -.73611295E+03 F= -.74170312E+03 E0= -.74170711E+03 EK= 0.55902E+01 SP= 0.00E+00 SK= 0.00E+00
1861 T= 399. E= -.73543876E+03 F= -.74096381E+03 E0= -.74096381E+03 EK= 0.55251E+01 SP= 0.00E+00 SK= 0.00E+00
1862 T= 378. E= -.73550371E+03 F= -.74073492E+03 E0= -.74073492E+03 EK= 0.52312E+01 SP= 0.00E+00 SK= 0.00E+00
1863 T= 371. E= -.73570992E+03 F= -.74084024E+03 E0= -.74084024E+03 EK= 0.51303E+01 SP= 0.00E+00 SK= 0.00E+00
1864 T= 366. E= -.73582709E+03 F= -.74088655E+03 E0= -.74088655E+03 EK= 0.50595E+01 SP= 0.00E+00 SK= 0.00E+00
1865 T= 378. E= -.73573204E+03 F= -.74096135E+03 E0= -.74096135E+03 EK= 0.52293E+01 SP= 0.00E+00 SK= 0.00E+00
1866 T= 379. E= -.73589421E+03 F= -.74113535E+03 E0= -.74113535E+03 EK= 0.52411E+01 SP= 0.00E+00 SK= 0.00E+00
1867 T= 366. E= -.73605022E+03 F= -.74111002E+03 E0= -.74111002E+03 EK= 0.50598E+01 SP= 0.00E+00 SK= 0.00E+00
1868 T= 367. E= -.73586226E+03 F= -.74094368E+03 E0= -.74094368E+03 EK= 0.50814E+01 SP= 0.00E+00 SK= 0.00E+00
1869 T= 396. E= -.73572897E+03 F= -.74120983E+03 E0= -.74120983E+03 EK= 0.54809E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728951929575E+03 0.12751E+02 -0.41979E+03 5120 0.137E+02
DAV: 2 -0.744847994450E+03 -0.15896E+02 -0.15887E+02 6016 0.234E+01
DAV: 3 -0.744999332281E+03 -0.15134E+00 -0.15131E+00 6016 0.242E+00
DAV: 4 -0.745003030436E+03 -0.36982E-02 -0.36978E-02 6096 0.327E-01 0.118E+01
DAV: 5 -0.742104236417E+03 0.28988E+01 -0.35973E+00 6304 0.610E+00 0.621E+00
DAV: 6 -0.741550727253E+03 0.55351E+00 -0.39682E+00 6016 0.517E+00 0.199E+00
DAV: 7 -0.741579485549E+03 -0.28758E-01 -0.76536E-01 5936 0.204E+00 0.163E+00
DAV: 8 -0.741575073774E+03 0.44118E-02 -0.89987E-02 5952 0.643E-01 0.891E-01
DAV: 9 -0.741574868554E+03 0.20522E-03 -0.22954E-02 5984 0.387E-01 0.544E-01
DAV: 10 -0.741573555896E+03 0.13127E-02 -0.23194E-02 5840 0.254E-01 0.259E-01
DAV: 11 -0.741572522888E+03 0.10330E-02 -0.65148E-03 5760 0.165E-01 0.105E-01
DAV: 12 -0.741572529174E+03 -0.62869E-05 -0.17102E-03 6080 0.969E-02 0.465E-02
DAV: 13 -0.741572514557E+03 0.14618E-04 -0.17107E-04 6144 0.403E-02 0.229E-02
DAV: 14 -0.741572511859E+03 0.26974E-05 -0.42964E-05 5712 0.211E-02
1870 T= 396. E= -.73609839E+03 F= -.74157251E+03 E0= -.74158090E+03 EK= 0.54741E+01 SP= 0.00E+00 SK= 0.00E+00
1871 T= 375. E= -.73604232E+03 F= -.74123158E+03 E0= -.74123158E+03 EK= 0.51893E+01 SP= 0.00E+00 SK= 0.00E+00
1872 T= 379. E= -.73613198E+03 F= -.74137299E+03 E0= -.74137299E+03 EK= 0.52410E+01 SP= 0.00E+00 SK= 0.00E+00
1873 T= 390. E= -.73604947E+03 F= -.74144639E+03 E0= -.74144639E+03 EK= 0.53969E+01 SP= 0.00E+00 SK= 0.00E+00
1874 T= 392. E= -.73592735E+03 F= -.74135544E+03 E0= -.74135544E+03 EK= 0.54281E+01 SP= 0.00E+00 SK= 0.00E+00
1875 T= 397. E= -.73582506E+03 F= -.74130952E+03 E0= -.74130952E+03 EK= 0.54845E+01 SP= 0.00E+00 SK= 0.00E+00
1876 T= 392. E= -.73550032E+03 F= -.74091763E+03 E0= -.74091763E+03 EK= 0.54173E+01 SP= 0.00E+00 SK= 0.00E+00
1877 T= 371. E= -.73553038E+03 F= -.74065767E+03 E0= -.74065767E+03 EK= 0.51273E+01 SP= 0.00E+00 SK= 0.00E+00
1878 T= 350. E= -.73552512E+03 F= -.74036170E+03 E0= -.74036170E+03 EK= 0.48366E+01 SP= 0.00E+00 SK= 0.00E+00
1879 T= 385. E= -.73538278E+03 F= -.74070091E+03 E0= -.74070091E+03 EK= 0.53181E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726594073439E+03 0.14978E+02 -0.49566E+03 5120 0.148E+02
DAV: 2 -0.744990610604E+03 -0.18397E+02 -0.18388E+02 5984 0.249E+01
DAV: 3 -0.745164618098E+03 -0.17401E+00 -0.17397E+00 6080 0.257E+00
DAV: 4 -0.745168747477E+03 -0.41294E-02 -0.41288E-02 6048 0.341E-01 0.122E+01
DAV: 5 -0.742102553296E+03 0.30662E+01 -0.37268E+00 5920 0.573E+00 0.636E+00
DAV: 6 -0.741507343823E+03 0.59521E+00 -0.40424E+00 5968 0.511E+00 0.199E+00
DAV: 7 -0.741533128600E+03 -0.25785E-01 -0.80467E-01 5776 0.212E+00 0.159E+00
DAV: 8 -0.741532929674E+03 0.19893E-03 -0.77230E-02 5952 0.649E-01 0.698E-01
DAV: 9 -0.741529887852E+03 0.30418E-02 -0.14189E-02 5984 0.281E-01 0.308E-01
DAV: 10 -0.741529199612E+03 0.68824E-03 -0.38371E-03 5984 0.213E-01 0.897E-02
DAV: 11 -0.741529285544E+03 -0.85932E-04 -0.28156E-03 6016 0.126E-01 0.663E-02
DAV: 12 -0.741529259254E+03 0.26290E-04 -0.23359E-04 5984 0.350E-02 0.410E-02
DAV: 13 -0.741529247933E+03 0.11321E-04 -0.13282E-04 6000 0.278E-02 0.181E-02
DAV: 14 -0.741529245197E+03 0.27361E-05 -0.16344E-05 3984 0.185E-02
1880 T= 403. E= -.73595771E+03 F= -.74152925E+03 E0= -.74153316E+03 EK= 0.55715E+01 SP= 0.00E+00 SK= 0.00E+00
1881 T= 404. E= -.73558269E+03 F= -.74116905E+03 E0= -.74116905E+03 EK= 0.55864E+01 SP= 0.00E+00 SK= 0.00E+00
1882 T= 411. E= -.73555470E+03 F= -.74124061E+03 E0= -.74124061E+03 EK= 0.56859E+01 SP= 0.00E+00 SK= 0.00E+00
1883 T= 393. E= -.73572988E+03 F= -.74116428E+03 E0= -.74116428E+03 EK= 0.54344E+01 SP= 0.00E+00 SK= 0.00E+00
1884 T= 386. E= -.73570835E+03 F= -.74105022E+03 E0= -.74105022E+03 EK= 0.53419E+01 SP= 0.00E+00 SK= 0.00E+00
1885 T= 404. E= -.73552541E+03 F= -.74110854E+03 E0= -.74110854E+03 EK= 0.55831E+01 SP= 0.00E+00 SK= 0.00E+00
1886 T= 388. E= -.73559792E+03 F= -.74096181E+03 E0= -.74096181E+03 EK= 0.53639E+01 SP= 0.00E+00 SK= 0.00E+00
1887 T= 370. E= -.73579117E+03 F= -.74091351E+03 E0= -.74091351E+03 EK= 0.51223E+01 SP= 0.00E+00 SK= 0.00E+00
1888 T= 373. E= -.73575208E+03 F= -.74091112E+03 E0= -.74091112E+03 EK= 0.51590E+01 SP= 0.00E+00 SK= 0.00E+00
1889 T= 387. E= -.73549562E+03 F= -.74085151E+03 E0= -.74085151E+03 EK= 0.53559E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725609994818E+03 0.15919E+02 -0.48625E+03 5120 0.146E+02
DAV: 2 -0.744488232678E+03 -0.18878E+02 -0.18870E+02 6016 0.254E+01
DAV: 3 -0.744668771105E+03 -0.18054E+00 -0.18051E+00 6016 0.264E+00
DAV: 4 -0.744673366530E+03 -0.45954E-02 -0.45949E-02 6032 0.357E-01 0.118E+01
DAV: 5 -0.741908185228E+03 0.27652E+01 -0.34060E+00 6128 0.530E+00 0.621E+00
DAV: 6 -0.741376352550E+03 0.53183E+00 -0.37010E+00 5952 0.470E+00 0.184E+00
DAV: 7 -0.741404873690E+03 -0.28521E-01 -0.70355E-01 5776 0.198E+00 0.153E+00
DAV: 8 -0.741406457636E+03 -0.15839E-02 -0.65979E-02 6000 0.584E-01 0.684E-01
DAV: 9 -0.741403583817E+03 0.28738E-02 -0.12459E-02 5952 0.276E-01 0.319E-01
DAV: 10 -0.741403320928E+03 0.26289E-03 -0.32199E-03 6016 0.167E-01 0.898E-02
DAV: 11 -0.741403336187E+03 -0.15259E-04 -0.19065E-03 5984 0.105E-01 0.479E-02
DAV: 12 -0.741403332168E+03 0.40195E-05 -0.19488E-04 5936 0.304E-02 0.300E-02
DAV: 13 -0.741403329748E+03 0.24200E-05 -0.55739E-05 5424 0.196E-02
1890 T= 424. E= -.73553672E+03 F= -.74140333E+03 E0= -.74140759E+03 EK= 0.58666E+01 SP= 0.00E+00 SK= 0.00E+00
1891 T= 454. E= -.73467307E+03 F= -.74094855E+03 E0= -.74094855E+03 EK= 0.62755E+01 SP= 0.00E+00 SK= 0.00E+00
1892 T= 455. E= -.73452143E+03 F= -.74081541E+03 E0= -.74081541E+03 EK= 0.62940E+01 SP= 0.00E+00 SK= 0.00E+00
1893 T= 438. E= -.73481677E+03 F= -.74087188E+03 E0= -.74087188E+03 EK= 0.60551E+01 SP= 0.00E+00 SK= 0.00E+00
1894 T= 428. E= -.73503138E+03 F= -.74095466E+03 E0= -.74095466E+03 EK= 0.59233E+01 SP= 0.00E+00 SK= 0.00E+00
1895 T= 465. E= -.73485433E+03 F= -.74128667E+03 E0= -.74128667E+03 EK= 0.64323E+01 SP= 0.00E+00 SK= 0.00E+00
1896 T= 470. E= -.73477526E+03 F= -.74127053E+03 E0= -.74127053E+03 EK= 0.64953E+01 SP= 0.00E+00 SK= 0.00E+00
1897 T= 466. E= -.73499305E+03 F= -.74144027E+03 E0= -.74144027E+03 EK= 0.64472E+01 SP= 0.00E+00 SK= 0.00E+00
1898 T= 450. E= -.73513349E+03 F= -.74135532E+03 E0= -.74135532E+03 EK= 0.62218E+01 SP= 0.00E+00 SK= 0.00E+00
1899 T= 400. E= -.73530656E+03 F= -.74084466E+03 E0= -.74084466E+03 EK= 0.55381E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722884896945E+03 0.18518E+02 -0.55412E+03 5120 0.156E+02
DAV: 2 -0.744175112338E+03 -0.21290E+02 -0.21282E+02 6016 0.268E+01
DAV: 3 -0.744373535647E+03 -0.19842E+00 -0.19839E+00 6016 0.275E+00
DAV: 4 -0.744378433101E+03 -0.48975E-02 -0.48968E-02 6016 0.374E-01 0.121E+01
DAV: 5 -0.741204359942E+03 0.31741E+01 -0.37543E+00 6192 0.628E+00 0.634E+00
DAV: 6 -0.740578350397E+03 0.62601E+00 -0.46348E+00 5968 0.573E+00 0.196E+00
DAV: 7 -0.740619516169E+03 -0.41166E-01 -0.93329E-01 5952 0.230E+00 0.165E+00
DAV: 8 -0.740617443000E+03 0.20732E-02 -0.92871E-02 5936 0.665E-01 0.813E-01
DAV: 9 -0.740615684492E+03 0.17585E-02 -0.17072E-02 6032 0.348E-01 0.420E-01
DAV: 10 -0.740614178431E+03 0.15061E-02 -0.63066E-03 6224 0.281E-01 0.105E-01
DAV: 11 -0.740614236260E+03 -0.57829E-04 -0.32337E-03 6016 0.145E-01 0.555E-02
DAV: 12 -0.740614237490E+03 -0.12296E-05 -0.39322E-04 6016 0.431E-02 0.385E-02
DAV: 13 -0.740614226420E+03 0.11070E-04 -0.10825E-04 6016 0.275E-02 0.204E-02
DAV: 14 -0.740614221477E+03 0.49437E-05 -0.15913E-05 4128 0.209E-02
1900 T= 357. E= -.73567614E+03 F= -.74061422E+03 E0= -.74061837E+03 EK= 0.49381E+01 SP= 0.00E+00 SK= 0.00E+00
1901 T= 332. E= -.73577416E+03 F= -.74037057E+03 E0= -.74037057E+03 EK= 0.45964E+01 SP= 0.00E+00 SK= 0.00E+00
1902 T= 331. E= -.73559177E+03 F= -.74017195E+03 E0= -.74017195E+03 EK= 0.45802E+01 SP= 0.00E+00 SK= 0.00E+00
1903 T= 340. E= -.73525907E+03 F= -.73996151E+03 E0= -.73996151E+03 EK= 0.47024E+01 SP= 0.00E+00 SK= 0.00E+00
1904 T= 358. E= -.73515637E+03 F= -.74010310E+03 E0= -.74010310E+03 EK= 0.49467E+01 SP= 0.00E+00 SK= 0.00E+00
1905 T= 363. E= -.73508470E+03 F= -.74009876E+03 E0= -.74009876E+03 EK= 0.50141E+01 SP= 0.00E+00 SK= 0.00E+00
1906 T= 383. E= -.73497060E+03 F= -.74026628E+03 E0= -.74026628E+03 EK= 0.52957E+01 SP= 0.00E+00 SK= 0.00E+00
1907 T= 389. E= -.73505506E+03 F= -.74043793E+03 E0= -.74043793E+03 EK= 0.53829E+01 SP= 0.00E+00 SK= 0.00E+00
1908 T= 352. E= -.73515946E+03 F= -.74002456E+03 E0= -.74002456E+03 EK= 0.48651E+01 SP= 0.00E+00 SK= 0.00E+00
1909 T= 366. E= -.73537084E+03 F= -.74043468E+03 E0= -.74043468E+03 EK= 0.50638E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729004634705E+03 0.11610E+02 -0.39500E+03 5120 0.133E+02
DAV: 2 -0.743286071532E+03 -0.14281E+02 -0.14275E+02 5968 0.222E+01
DAV: 3 -0.743421104110E+03 -0.13503E+00 -0.13501E+00 6000 0.227E+00
DAV: 4 -0.743424438649E+03 -0.33345E-02 -0.33342E-02 6016 0.307E-01 0.108E+01
DAV: 5 -0.740962918609E+03 0.24615E+01 -0.28788E+00 6288 0.532E+00 0.579E+00
DAV: 6 -0.740464652232E+03 0.49827E+00 -0.36475E+00 5984 0.507E+00 0.162E+00
DAV: 7 -0.740506480102E+03 -0.41828E-01 -0.73944E-01 5872 0.195E+00 0.143E+00
DAV: 8 -0.740504903399E+03 0.15767E-02 -0.56592E-02 6016 0.493E-01 0.874E-01
DAV: 9 -0.740503801632E+03 0.11018E-02 -0.17942E-02 6000 0.397E-01 0.455E-01
DAV: 10 -0.740501869664E+03 0.19320E-02 -0.70357E-03 6048 0.269E-01 0.155E-01
DAV: 11 -0.740501826971E+03 0.42693E-04 -0.41400E-03 6016 0.164E-01 0.543E-02
DAV: 12 -0.740501853261E+03 -0.26291E-04 -0.48700E-04 6016 0.533E-02 0.302E-02
DAV: 13 -0.740501852173E+03 0.10881E-05 -0.64180E-05 5952 0.191E-02
1910 T= 345. E= -.73572697E+03 F= -.74050185E+03 E0= -.74050577E+03 EK= 0.47749E+01 SP= 0.00E+00 SK= 0.00E+00
1911 T= 345. E= -.73554420E+03 F= -.74032009E+03 E0= -.74032009E+03 EK= 0.47759E+01 SP= 0.00E+00 SK= 0.00E+00
1912 T= 373. E= -.73566497E+03 F= -.74081703E+03 E0= -.74081703E+03 EK= 0.51521E+01 SP= 0.00E+00 SK= 0.00E+00
1913 T= 381. E= -.73549856E+03 F= -.74076256E+03 E0= -.74076256E+03 EK= 0.52640E+01 SP= 0.00E+00 SK= 0.00E+00
1914 T= 425. E= -.73548999E+03 F= -.74136441E+03 E0= -.74136441E+03 EK= 0.58744E+01 SP= 0.00E+00 SK= 0.00E+00
1915 T= 422. E= -.73527924E+03 F= -.74111928E+03 E0= -.74111928E+03 EK= 0.58400E+01 SP= 0.00E+00 SK= 0.00E+00
1916 T= 431. E= -.73521441E+03 F= -.74117022E+03 E0= -.74117022E+03 EK= 0.59558E+01 SP= 0.00E+00 SK= 0.00E+00
1917 T= 430. E= -.73519515E+03 F= -.74114640E+03 E0= -.74114640E+03 EK= 0.59513E+01 SP= 0.00E+00 SK= 0.00E+00
1918 T= 353. E= -.73559258E+03 F= -.74046877E+03 E0= -.74046877E+03 EK= 0.48762E+01 SP= 0.00E+00 SK= 0.00E+00
1919 T= 324. E= -.73604977E+03 F= -.74053572E+03 E0= -.74053572E+03 EK= 0.44859E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725003923076E+03 0.15498E+02 -0.49884E+03 5120 0.149E+02
DAV: 2 -0.743784149143E+03 -0.18780E+02 -0.18771E+02 5984 0.253E+01
DAV: 3 -0.743956425466E+03 -0.17228E+00 -0.17224E+00 6000 0.259E+00
DAV: 4 -0.743960707281E+03 -0.42818E-02 -0.42813E-02 6096 0.347E-01 0.120E+01
DAV: 5 -0.740916261770E+03 0.30444E+01 -0.36610E+00 6048 0.572E+00 0.647E+00
DAV: 6 -0.740293298533E+03 0.62296E+00 -0.44153E+00 6000 0.547E+00 0.185E+00
DAV: 7 -0.740348229797E+03 -0.54931E-01 -0.97665E-01 5920 0.211E+00 0.174E+00
DAV: 8 -0.740341376964E+03 0.68528E-02 -0.65638E-02 5984 0.549E-01 0.113E+00
DAV: 9 -0.740337125888E+03 0.42511E-02 -0.31489E-02 5984 0.441E-01 0.537E-01
DAV: 10 -0.740334654027E+03 0.24719E-02 -0.10871E-02 6048 0.313E-01 0.232E-01
DAV: 11 -0.740334281055E+03 0.37297E-03 -0.79293E-03 5904 0.227E-01 0.998E-02
DAV: 12 -0.740334290429E+03 -0.93734E-05 -0.13912E-03 6032 0.886E-02 0.662E-02
DAV: 13 -0.740334282157E+03 0.82721E-05 -0.29295E-04 6000 0.417E-02 0.300E-02
DAV: 14 -0.740334282045E+03 0.11118E-06 -0.53718E-05 6000 0.209E-02
1920 T= 324. E= -.73585964E+03 F= -.74033428E+03 E0= -.74034279E+03 EK= 0.44746E+01 SP= 0.00E+00 SK= 0.00E+00
1921 T= 345. E= -.73542020E+03 F= -.74019275E+03 E0= -.74019275E+03 EK= 0.47725E+01 SP= 0.00E+00 SK= 0.00E+00
1922 T= 367. E= -.73534720E+03 F= -.74042221E+03 E0= -.74042221E+03 EK= 0.50750E+01 SP= 0.00E+00 SK= 0.00E+00
1923 T= 398. E= -.73517648E+03 F= -.74067472E+03 E0= -.74067472E+03 EK= 0.54982E+01 SP= 0.00E+00 SK= 0.00E+00
1924 T= 416. E= -.73504797E+03 F= -.74079575E+03 E0= -.74079575E+03 EK= 0.57478E+01 SP= 0.00E+00 SK= 0.00E+00
1925 T= 440. E= -.73498260E+03 F= -.74106788E+03 E0= -.74106788E+03 EK= 0.60853E+01 SP= 0.00E+00 SK= 0.00E+00
1926 T= 411. E= -.73510933E+03 F= -.74079918E+03 E0= -.74079918E+03 EK= 0.56898E+01 SP= 0.00E+00 SK= 0.00E+00
1927 T= 400. E= -.73544609E+03 F= -.74097983E+03 E0= -.74097983E+03 EK= 0.55337E+01 SP= 0.00E+00 SK= 0.00E+00
1928 T= 396. E= -.73554912E+03 F= -.74102178E+03 E0= -.74102178E+03 EK= 0.54727E+01 SP= 0.00E+00 SK= 0.00E+00
1929 T= 392. E= -.73553083E+03 F= -.74095170E+03 E0= -.74095170E+03 EK= 0.54209E+01 SP= 0.00E+00 SK= 0.00E+00
1930 T= 390. E= -.73573938E+03 F= -.74113887E+03 E0= -.74113887E+03 EK= 0.53995E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723803261675E+03 0.16531E+02 -0.53282E+03 5120 0.153E+02
DAV: 2 -0.744581037110E+03 -0.20778E+02 -0.20769E+02 6016 0.265E+01
DAV: 3 -0.744785450192E+03 -0.20441E+00 -0.20437E+00 6016 0.276E+00
DAV: 4 -0.744790623880E+03 -0.51737E-02 -0.51729E-02 6016 0.378E-01 0.121E+01
DAV: 5 -0.741762974463E+03 0.30276E+01 -0.36973E+00 6240 0.592E+00 0.644E+00
DAV: 6 -0.741159562497E+03 0.60341E+00 -0.42418E+00 6016 0.545E+00 0.199E+00
DAV: 7 -0.741202253544E+03 -0.42691E-01 -0.92299E-01 5824 0.225E+00 0.163E+00
DAV: 8 -0.741198977563E+03 0.32760E-02 -0.81403E-02 6064 0.650E-01 0.844E-01
DAV: 9 -0.741196722456E+03 0.22551E-02 -0.21547E-02 5952 0.354E-01 0.406E-01
DAV: 10 -0.741195724579E+03 0.99788E-03 -0.49720E-03 6272 0.243E-01 0.119E-01
DAV: 11 -0.741195755897E+03 -0.31318E-04 -0.33710E-03 6016 0.149E-01 0.561E-02
DAV: 12 -0.741195771207E+03 -0.15310E-04 -0.40487E-04 5968 0.434E-02 0.370E-02
DAV: 13 -0.741195766237E+03 0.49704E-05 -0.94839E-05 5856 0.244E-02
1931 T= 375. E= -.73600509E+03 F= -.74119577E+03 E0= -.74119973E+03 EK= 0.51907E+01 SP= 0.00E+00 SK= 0.00E+00
1932 T= 364. E= -.73561900E+03 F= -.74065621E+03 E0= -.74065621E+03 EK= 0.50372E+01 SP= 0.00E+00 SK= 0.00E+00
1933 T= 349. E= -.73555906E+03 F= -.74038364E+03 E0= -.74038364E+03 EK= 0.48246E+01 SP= 0.00E+00 SK= 0.00E+00
1934 T= 342. E= -.73538005E+03 F= -.74010413E+03 E0= -.74010413E+03 EK= 0.47241E+01 SP= 0.00E+00 SK= 0.00E+00
1935 T= 339. E= -.73533262E+03 F= -.74002376E+03 E0= -.74002376E+03 EK= 0.46911E+01 SP= 0.00E+00 SK= 0.00E+00
1936 T= 368. E= -.73512564E+03 F= -.74021993E+03 E0= -.74021993E+03 EK= 0.50943E+01 SP= 0.00E+00 SK= 0.00E+00
1937 T= 394. E= -.73497006E+03 F= -.74041335E+03 E0= -.74041335E+03 EK= 0.54433E+01 SP= 0.00E+00 SK= 0.00E+00
1938 T= 421. E= -.73464248E+03 F= -.74046176E+03 E0= -.74046176E+03 EK= 0.58193E+01 SP= 0.00E+00 SK= 0.00E+00
1939 T= 460. E= -.73425396E+03 F= -.74061213E+03 E0= -.74061213E+03 EK= 0.63582E+01 SP= 0.00E+00 SK= 0.00E+00
1940 T= 445. E= -.73433932E+03 F= -.74049441E+03 E0= -.74049441E+03 EK= 0.61551E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727491115826E+03 0.13705E+02 -0.46000E+03 5120 0.143E+02
DAV: 2 -0.744099828775E+03 -0.16609E+02 -0.16603E+02 6016 0.238E+01
DAV: 3 -0.744252390858E+03 -0.15256E+00 -0.15254E+00 6032 0.241E+00
DAV: 4 -0.744256145430E+03 -0.37546E-02 -0.37542E-02 6016 0.325E-01 0.113E+01
DAV: 5 -0.741327065725E+03 0.29291E+01 -0.32817E+00 6400 0.583E+00 0.599E+00
DAV: 6 -0.740681098914E+03 0.64597E+00 -0.42931E+00 5984 0.562E+00 0.170E+00
DAV: 7 -0.740727912919E+03 -0.46814E-01 -0.88313E-01 5920 0.211E+00 0.154E+00
DAV: 8 -0.740724306893E+03 0.36060E-02 -0.58666E-02 5984 0.515E-01 0.922E-01
DAV: 9 -0.740722627017E+03 0.16799E-02 -0.21036E-02 6000 0.416E-01 0.444E-01
DAV: 10 -0.740720333766E+03 0.22933E-02 -0.86584E-03 5936 0.295E-01 0.140E-01
DAV: 11 -0.740720291560E+03 0.42206E-04 -0.38500E-03 6032 0.166E-01 0.535E-02
DAV: 12 -0.740720305959E+03 -0.14399E-04 -0.54947E-04 6016 0.534E-02 0.315E-02
DAV: 13 -0.740720299717E+03 0.62420E-05 -0.81401E-05 6016 0.248E-02
1941 T= 425. E= -.73484573E+03 F= -.74072030E+03 E0= -.74072428E+03 EK= 0.58746E+01 SP= 0.00E+00 SK= 0.00E+00
1942 T= 417. E= -.73446378E+03 F= -.74023243E+03 E0= -.74023243E+03 EK= 0.57686E+01 SP= 0.00E+00 SK= 0.00E+00
1943 T= 449. E= -.73418244E+03 F= -.74039294E+03 E0= -.74039294E+03 EK= 0.62105E+01 SP= 0.00E+00 SK= 0.00E+00
1944 T= 496. E= -.73399877E+03 F= -.74086197E+03 E0= -.74086197E+03 EK= 0.68632E+01 SP= 0.00E+00 SK= 0.00E+00
1945 T= 463. E= -.73429969E+03 F= -.74070322E+03 E0= -.74070322E+03 EK= 0.64035E+01 SP= 0.00E+00 SK= 0.00E+00
1946 T= 416. E= -.73464782E+03 F= -.74040669E+03 E0= -.74040669E+03 EK= 0.57589E+01 SP= 0.00E+00 SK= 0.00E+00
1947 T= 404. E= -.73480926E+03 F= -.74039020E+03 E0= -.74039020E+03 EK= 0.55809E+01 SP= 0.00E+00 SK= 0.00E+00
1948 T= 398. E= -.73486049E+03 F= -.74037157E+03 E0= -.74037157E+03 EK= 0.55111E+01 SP= 0.00E+00 SK= 0.00E+00
1949 T= 405. E= -.73484746E+03 F= -.74044992E+03 E0= -.74044992E+03 EK= 0.56025E+01 SP= 0.00E+00 SK= 0.00E+00
1950 T= 399. E= -.73531612E+03 F= -.74083668E+03 E0= -.74083668E+03 EK= 0.55206E+01 SP= 0.00E+00 SK= 0.00E+00
1951 T= 373. E= -.73565622E+03 F= -.74080968E+03 E0= -.74080968E+03 EK= 0.51535E+01 SP= 0.00E+00 SK= 0.00E+00
1952 T= 365. E= -.73564074E+03 F= -.74068606E+03 E0= -.74068606E+03 EK= 0.50453E+01 SP= 0.00E+00 SK= 0.00E+00
1953 T= 348. E= -.73566635E+03 F= -.74048138E+03 E0= -.74048138E+03 EK= 0.48150E+01 SP= 0.00E+00 SK= 0.00E+00
1954 T= 371. E= -.73541975E+03 F= -.74055070E+03 E0= -.74055070E+03 EK= 0.51310E+01 SP= 0.00E+00 SK= 0.00E+00
1955 T= 395. E= -.73519975E+03 F= -.74066150E+03 E0= -.74066150E+03 EK= 0.54617E+01 SP= 0.00E+00 SK= 0.00E+00
1956 T= 417. E= -.73507867E+03 F= -.74084809E+03 E0= -.74084809E+03 EK= 0.57694E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.716959987750E+03 0.23760E+02 -0.65952E+03 5120 0.171E+02
DAV: 2 -0.744667099728E+03 -0.27707E+02 -0.27692E+02 6016 0.307E+01
DAV: 3 -0.744946197666E+03 -0.27910E+00 -0.27903E+00 6016 0.326E+00
DAV: 4 -0.744953039276E+03 -0.68416E-02 -0.68406E-02 6032 0.440E-01 0.124E+01
DAV: 5 -0.741822207163E+03 0.31308E+01 -0.34455E+00 6160 0.567E+00 0.660E+00
DAV: 6 -0.741181534718E+03 0.64067E+00 -0.44823E+00 6016 0.521E+00 0.194E+00
DAV: 7 -0.741216503946E+03 -0.34969E-01 -0.82506E-01 5904 0.225E+00 0.149E+00
DAV: 8 -0.741219553528E+03 -0.30496E-02 -0.79499E-02 5920 0.697E-01 0.668E-01
DAV: 9 -0.741217173693E+03 0.23798E-02 -0.13688E-02 5984 0.290E-01 0.314E-01
DAV: 10 -0.741216552886E+03 0.62081E-03 -0.50575E-03 6016 0.223E-01 0.100E-01
DAV: 11 -0.741216602284E+03 -0.49397E-04 -0.24354E-03 5984 0.115E-01 0.598E-02
DAV: 12 -0.741216597889E+03 0.43952E-05 -0.24863E-04 5984 0.340E-02 0.392E-02
DAV: 13 -0.741216592538E+03 0.53503E-05 -0.99173E-05 5408 0.281E-02
1957 T= 411. E= -.73553067E+03 F= -.74121659E+03 E0= -.74122126E+03 EK= 0.56859E+01 SP= 0.00E+00 SK= 0.00E+00
1958 T= 404. E= -.73493698E+03 F= -.74051847E+03 E0= -.74051847E+03 EK= 0.55815E+01 SP= 0.00E+00 SK= 0.00E+00
1959 T= 425. E= -.73450259E+03 F= -.74037933E+03 E0= -.74037933E+03 EK= 0.58767E+01 SP= 0.00E+00 SK= 0.00E+00
1960 T= 439. E= -.73424701E+03 F= -.74031561E+03 E0= -.74031561E+03 EK= 0.60686E+01 SP= 0.00E+00 SK= 0.00E+00
1961 T= 433. E= -.73431469E+03 F= -.74030842E+03 E0= -.74030842E+03 EK= 0.59937E+01 SP= 0.00E+00 SK= 0.00E+00
1962 T= 412. E= -.73454006E+03 F= -.74024002E+03 E0= -.74024002E+03 EK= 0.57000E+01 SP= 0.00E+00 SK= 0.00E+00
1963 T= 403. E= -.73463470E+03 F= -.74020651E+03 E0= -.74020651E+03 EK= 0.55718E+01 SP= 0.00E+00 SK= 0.00E+00
1964 T= 416. E= -.73468216E+03 F= -.74044165E+03 E0= -.74044165E+03 EK= 0.57595E+01 SP= 0.00E+00 SK= 0.00E+00
1965 T= 422. E= -.73485899E+03 F= -.74069826E+03 E0= -.74069826E+03 EK= 0.58393E+01 SP= 0.00E+00 SK= 0.00E+00
1966 T= 429. E= -.73494450E+03 F= -.74087200E+03 E0= -.74087200E+03 EK= 0.59275E+01 SP= 0.00E+00 SK= 0.00E+00
1967 T= 421. E= -.73500919E+03 F= -.74083152E+03 E0= -.74083152E+03 EK= 0.58223E+01 SP= 0.00E+00 SK= 0.00E+00
1968 T= 402. E= -.73516894E+03 F= -.74072212E+03 E0= -.74072212E+03 EK= 0.55532E+01 SP= 0.00E+00 SK= 0.00E+00
1969 T= 400. E= -.73517119E+03 F= -.74070971E+03 E0= -.74070971E+03 EK= 0.55385E+01 SP= 0.00E+00 SK= 0.00E+00
1970 T= 401. E= -.73531705E+03 F= -.74085756E+03 E0= -.74085756E+03 EK= 0.55405E+01 SP= 0.00E+00 SK= 0.00E+00
1971 T= 404. E= -.73547520E+03 F= -.74105672E+03 E0= -.74105672E+03 EK= 0.55815E+01 SP= 0.00E+00 SK= 0.00E+00
1972 T= 401. E= -.73579236E+03 F= -.74134429E+03 E0= -.74134429E+03 EK= 0.55519E+01 SP= 0.00E+00 SK= 0.00E+00
1973 T= 391. E= -.73603552E+03 F= -.74144998E+03 E0= -.74144998E+03 EK= 0.54145E+01 SP= 0.00E+00 SK= 0.00E+00
1974 T= 411. E= -.73592664E+03 F= -.74160881E+03 E0= -.74160881E+03 EK= 0.56822E+01 SP= 0.00E+00 SK= 0.00E+00
1975 T= 413. E= -.73594933E+03 F= -.74165853E+03 E0= -.74165853E+03 EK= 0.57092E+01 SP= 0.00E+00 SK= 0.00E+00
1976 T= 383. E= -.73618885E+03 F= -.74148641E+03 E0= -.74148641E+03 EK= 0.52976E+01 SP= 0.00E+00 SK= 0.00E+00
1977 T= 365. E= -.73625629E+03 F= -.74130827E+03 E0= -.74130827E+03 EK= 0.50520E+01 SP= 0.00E+00 SK= 0.00E+00
1978 T= 384. E= -.73611969E+03 F= -.74143409E+03 E0= -.74143409E+03 EK= 0.53144E+01 SP= 0.00E+00 SK= 0.00E+00
1979 T= 388. E= -.73590872E+03 F= -.74127204E+03 E0= -.74127204E+03 EK= 0.53633E+01 SP= 0.00E+00 SK= 0.00E+00
1980 T= 365. E= -.73608755E+03 F= -.74113651E+03 E0= -.74113651E+03 EK= 0.50490E+01 SP= 0.00E+00 SK= 0.00E+00
1981 T= 362. E= -.73614721E+03 F= -.74114827E+03 E0= -.74114827E+03 EK= 0.50011E+01 SP= 0.00E+00 SK= 0.00E+00
1982 T= 377. E= -.73596168E+03 F= -.74117801E+03 E0= -.74117801E+03 EK= 0.52163E+01 SP= 0.00E+00 SK= 0.00E+00
1983 T= 372. E= -.73600402E+03 F= -.74114853E+03 E0= -.74114853E+03 EK= 0.51445E+01 SP= 0.00E+00 SK= 0.00E+00
1984 T= 370. E= -.73616600E+03 F= -.74128299E+03 E0= -.74128299E+03 EK= 0.51170E+01 SP= 0.00E+00 SK= 0.00E+00
1985 T= 361. E= -.73627935E+03 F= -.74127666E+03 E0= -.74127666E+03 EK= 0.49973E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.713339982127E+03 0.27877E+02 -0.73934E+03 5120 0.180E+02
DAV: 2 -0.744808138423E+03 -0.31468E+02 -0.31451E+02 6096 0.326E+01
DAV: 3 -0.745106155479E+03 -0.29802E+00 -0.29796E+00 6016 0.342E+00
DAV: 4 -0.745113278148E+03 -0.71227E-02 -0.71217E-02 6016 0.452E-01 0.134E+01
DAV: 5 -0.741876315839E+03 0.32370E+01 -0.42117E+00 5952 0.560E+00 0.700E+00
DAV: 6 -0.741270382115E+03 0.60593E+00 -0.38476E+00 6000 0.492E+00 0.227E+00
DAV: 7 -0.741312652026E+03 -0.42270E-01 -0.83993E-01 5968 0.195E+00 0.174E+00
DAV: 8 -0.741308215330E+03 0.44367E-02 -0.16321E-01 5792 0.639E-01 0.109E+00
DAV: 9 -0.741307827293E+03 0.38804E-03 -0.47408E-02 5792 0.437E-01 0.508E-01
DAV: 10 -0.741305367623E+03 0.24597E-02 -0.19809E-02 5776 0.272E-01 0.168E-01
DAV: 11 -0.741305382658E+03 -0.15036E-04 -0.50919E-03 6112 0.145E-01 0.968E-02
DAV: 12 -0.741305341232E+03 0.41427E-04 -0.80094E-04 5808 0.508E-02 0.426E-02
DAV: 13 -0.741305339087E+03 0.21446E-05 -0.70358E-05 6000 0.200E-02
1986 T= 340. E= -.73660644E+03 F= -.74130534E+03 E0= -.74131394E+03 EK= 0.46989E+01 SP= 0.00E+00 SK= 0.00E+00
1987 T= 323. E= -.73637316E+03 F= -.74084383E+03 E0= -.74084383E+03 EK= 0.44707E+01 SP= 0.00E+00 SK= 0.00E+00
1988 T= 326. E= -.73650786E+03 F= -.74101971E+03 E0= -.74101971E+03 EK= 0.45119E+01 SP= 0.00E+00 SK= 0.00E+00
1989 T= 345. E= -.73628126E+03 F= -.74104805E+03 E0= -.74104805E+03 EK= 0.47668E+01 SP= 0.00E+00 SK= 0.00E+00
1990 T= 383. E= -.73599199E+03 F= -.74129430E+03 E0= -.74129430E+03 EK= 0.53023E+01 SP= 0.00E+00 SK= 0.00E+00
1991 T= 413. E= -.73584470E+03 F= -.74156092E+03 E0= -.74156092E+03 EK= 0.57162E+01 SP= 0.00E+00 SK= 0.00E+00
1992 T= 399. E= -.73600496E+03 F= -.74152354E+03 E0= -.74152354E+03 EK= 0.55186E+01 SP= 0.00E+00 SK= 0.00E+00
1993 T= 388. E= -.73630786E+03 F= -.74167866E+03 E0= -.74167866E+03 EK= 0.53708E+01 SP= 0.00E+00 SK= 0.00E+00
1994 T= 378. E= -.73638236E+03 F= -.74161322E+03 E0= -.74161322E+03 EK= 0.52309E+01 SP= 0.00E+00 SK= 0.00E+00
1995 T= 368. E= -.73651094E+03 F= -.74160008E+03 E0= -.74160008E+03 EK= 0.50891E+01 SP= 0.00E+00 SK= 0.00E+00
1996 T= 361. E= -.73676090E+03 F= -.74174904E+03 E0= -.74174904E+03 EK= 0.49881E+01 SP= 0.00E+00 SK= 0.00E+00
1997 T= 357. E= -.73681951E+03 F= -.74175827E+03 E0= -.74175827E+03 EK= 0.49388E+01 SP= 0.00E+00 SK= 0.00E+00
1998 T= 355. E= -.73665722E+03 F= -.74156775E+03 E0= -.74156775E+03 EK= 0.49105E+01 SP= 0.00E+00 SK= 0.00E+00
1999 T= 358. E= -.73671041E+03 F= -.74165963E+03 E0= -.74165963E+03 EK= 0.49492E+01 SP= 0.00E+00 SK= 0.00E+00
2000 T= 357. E= -.73661681E+03 F= -.74155508E+03 E0= -.74155508E+03 EK= 0.49383E+01 SP= 0.00E+00 SK= 0.00E+00
2001 T= 356. E= -.73665553E+03 F= -.74157580E+03 E0= -.74157580E+03 EK= 0.49203E+01 SP= 0.00E+00 SK= 0.00E+00
2002 T= 363. E= -.73676909E+03 F= -.74178437E+03 E0= -.74178437E+03 EK= 0.50153E+01 SP= 0.00E+00 SK= 0.00E+00
2003 T= 364. E= -.73660425E+03 F= -.74164456E+03 E0= -.74164456E+03 EK= 0.50403E+01 SP= 0.00E+00 SK= 0.00E+00
2004 T= 389. E= -.73644750E+03 F= -.74182978E+03 E0= -.74182978E+03 EK= 0.53823E+01 SP= 0.00E+00 SK= 0.00E+00
2005 T= 402. E= -.73629936E+03 F= -.74185488E+03 E0= -.74185488E+03 EK= 0.55555E+01 SP= 0.00E+00 SK= 0.00E+00
2006 T= 381. E= -.73643142E+03 F= -.74169445E+03 E0= -.74169445E+03 EK= 0.52630E+01 SP= 0.00E+00 SK= 0.00E+00
2007 T= 367. E= -.73643280E+03 F= -.74150552E+03 E0= -.74150552E+03 EK= 0.50727E+01 SP= 0.00E+00 SK= 0.00E+00
2008 T= 406. E= -.73595008E+03 F= -.74156504E+03 E0= -.74156504E+03 EK= 0.56150E+01 SP= 0.00E+00 SK= 0.00E+00
2009 T= 410. E= -.73573724E+03 F= -.74141045E+03 E0= -.74141045E+03 EK= 0.56732E+01 SP= 0.00E+00 SK= 0.00E+00
2010 T= 396. E= -.73583303E+03 F= -.74131633E+03 E0= -.74131633E+03 EK= 0.54833E+01 SP= 0.00E+00 SK= 0.00E+00
2011 T= 389. E= -.73552639E+03 F= -.74090295E+03 E0= -.74090295E+03 EK= 0.53766E+01 SP= 0.00E+00 SK= 0.00E+00
2012 T= 400. E= -.73545265E+03 F= -.74098809E+03 E0= -.74098809E+03 EK= 0.55354E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.706119939846E+03 0.35185E+02 -0.86640E+03 5120 0.195E+02
DAV: 2 -0.745066382364E+03 -0.38946E+02 -0.38923E+02 6000 0.363E+01
DAV: 3 -0.745449125385E+03 -0.38274E+00 -0.38266E+00 6000 0.384E+00
DAV: 4 -0.745458176371E+03 -0.90510E-02 -0.90498E-02 6016 0.511E-01 0.136E+01
DAV: 5 -0.741822433666E+03 0.36357E+01 -0.44800E+00 6128 0.636E+00 0.725E+00
DAV: 6 -0.741148359997E+03 0.67407E+00 -0.47741E+00 5984 0.571E+00 0.242E+00
DAV: 7 -0.741190152547E+03 -0.41793E-01 -0.98670E-01 6000 0.236E+00 0.169E+00
DAV: 8 -0.741188782884E+03 0.13697E-02 -0.10551E-01 5952 0.752E-01 0.741E-01
DAV: 9 -0.741184103039E+03 0.46798E-02 -0.17774E-02 6016 0.329E-01 0.315E-01
DAV: 10 -0.741183634250E+03 0.46879E-03 -0.35557E-03 6080 0.221E-01 0.932E-02
DAV: 11 -0.741183714159E+03 -0.79910E-04 -0.30955E-03 6016 0.138E-01 0.837E-02
DAV: 12 -0.741183675018E+03 0.39142E-04 -0.31025E-04 5968 0.380E-02 0.542E-02
DAV: 13 -0.741183644301E+03 0.30717E-04 -0.16930E-04 6016 0.355E-02 0.194E-02
DAV: 14 -0.741183639700E+03 0.46009E-05 -0.50545E-05 5952 0.252E-02
2013 T= 391. E= -.73577095E+03 F= -.74118364E+03 E0= -.74118759E+03 EK= 0.54127E+01 SP= 0.00E+00 SK= 0.00E+00
2014 T= 391. E= -.73555762E+03 F= -.74097241E+03 E0= -.74097241E+03 EK= 0.54148E+01 SP= 0.00E+00 SK= 0.00E+00
2015 T= 397. E= -.73573042E+03 F= -.74121742E+03 E0= -.74121742E+03 EK= 0.54870E+01 SP= 0.00E+00 SK= 0.00E+00
2016 T= 381. E= -.73580463E+03 F= -.74107904E+03 E0= -.74107904E+03 EK= 0.52744E+01 SP= 0.00E+00 SK= 0.00E+00
2017 T= 364. E= -.73550030E+03 F= -.74053737E+03 E0= -.74053737E+03 EK= 0.50371E+01 SP= 0.00E+00 SK= 0.00E+00
2018 T= 366. E= -.73525365E+03 F= -.74031072E+03 E0= -.74031072E+03 EK= 0.50571E+01 SP= 0.00E+00 SK= 0.00E+00
2019 T= 366. E= -.73509502E+03 F= -.74015787E+03 E0= -.74015787E+03 EK= 0.50628E+01 SP= 0.00E+00 SK= 0.00E+00
2020 T= 372. E= -.73532349E+03 F= -.74046663E+03 E0= -.74046663E+03 EK= 0.51431E+01 SP= 0.00E+00 SK= 0.00E+00
2021 T= 413. E= -.73513395E+03 F= -.74084490E+03 E0= -.74084490E+03 EK= 0.57110E+01 SP= 0.00E+00 SK= 0.00E+00
2022 T= 443. E= -.73450708E+03 F= -.74063883E+03 E0= -.74063883E+03 EK= 0.61317E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728228611348E+03 0.12955E+02 -0.42393E+03 5120 0.137E+02
DAV: 2 -0.743976599027E+03 -0.15748E+02 -0.15743E+02 6016 0.232E+01
DAV: 3 -0.744124197246E+03 -0.14760E+00 -0.14758E+00 6016 0.235E+00
DAV: 4 -0.744127882017E+03 -0.36848E-02 -0.36844E-02 6016 0.320E-01 0.112E+01
DAV: 5 -0.741598352934E+03 0.25295E+01 -0.28497E+00 6144 0.516E+00 0.598E+00
DAV: 6 -0.741065935361E+03 0.53242E+00 -0.41500E+00 6016 0.498E+00 0.172E+00
DAV: 7 -0.741102895274E+03 -0.36960E-01 -0.74939E-01 6000 0.190E+00 0.163E+00
DAV: 8 -0.741098147326E+03 0.47479E-02 -0.56384E-02 6016 0.506E-01 0.101E+00
DAV: 9 -0.741094958766E+03 0.31886E-02 -0.17875E-02 6000 0.388E-01 0.510E-01
DAV: 10 -0.741089694795E+03 0.52640E-02 -0.98158E-03 5824 0.325E-01 0.291E-01
DAV: 11 -0.741087205002E+03 0.24898E-02 -0.10907E-02 5824 0.248E-01 0.179E-01
DAV: 12 -0.741086930301E+03 0.27470E-03 -0.29550E-03 5856 0.151E-01 0.118E-01
DAV: 13 -0.741086838474E+03 0.91827E-04 -0.83171E-04 6016 0.773E-02 0.765E-02
DAV: 14 -0.741086813240E+03 0.25234E-04 -0.24612E-04 6016 0.371E-02 0.353E-02
DAV: 15 -0.741086804673E+03 0.85669E-05 -0.47296E-05 4976 0.278E-02
2023 T= 461. E= -.73470779E+03 F= -.74108680E+03 E0= -.74109505E+03 EK= 0.63790E+01 SP= 0.00E+00 SK= 0.00E+00
2024 T= 439. E= -.73456262E+03 F= -.74062935E+03 E0= -.74062935E+03 EK= 0.60667E+01 SP= 0.00E+00 SK= 0.00E+00
2025 T= 434. E= -.73463190E+03 F= -.74063892E+03 E0= -.74063892E+03 EK= 0.60070E+01 SP= 0.00E+00 SK= 0.00E+00
2026 T= 452. E= -.73467803E+03 F= -.74092982E+03 E0= -.74092982E+03 EK= 0.62518E+01 SP= 0.00E+00 SK= 0.00E+00
2027 T= 439. E= -.73454678E+03 F= -.74062035E+03 E0= -.74062035E+03 EK= 0.60736E+01 SP= 0.00E+00 SK= 0.00E+00
2028 T= 443. E= -.73472931E+03 F= -.74085883E+03 E0= -.74085883E+03 EK= 0.61295E+01 SP= 0.00E+00 SK= 0.00E+00
2029 T= 410. E= -.73494399E+03 F= -.74061295E+03 E0= -.74061295E+03 EK= 0.56690E+01 SP= 0.00E+00 SK= 0.00E+00
2030 T= 372. E= -.73525661E+03 F= -.74040795E+03 E0= -.74040795E+03 EK= 0.51513E+01 SP= 0.00E+00 SK= 0.00E+00
2031 T= 399. E= -.73524437E+03 F= -.74076866E+03 E0= -.74076866E+03 EK= 0.55243E+01 SP= 0.00E+00 SK= 0.00E+00
2032 T= 435. E= -.73526635E+03 F= -.74128543E+03 E0= -.74128543E+03 EK= 0.60191E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724168839442E+03 0.16918E+02 -0.53007E+03 5120 0.153E+02
DAV: 2 -0.744725504747E+03 -0.20557E+02 -0.20549E+02 6016 0.264E+01
DAV: 3 -0.744913744350E+03 -0.18824E+00 -0.18821E+00 6016 0.270E+00
DAV: 4 -0.744918399954E+03 -0.46556E-02 -0.46551E-02 6032 0.360E-01 0.124E+01
DAV: 5 -0.742038755027E+03 0.28796E+01 -0.31343E+00 6144 0.511E+00 0.657E+00
DAV: 6 -0.741404636687E+03 0.63412E+00 -0.39149E+00 5984 0.483E+00 0.171E+00
DAV: 7 -0.741445608730E+03 -0.40972E-01 -0.73143E-01 5984 0.198E+00 0.148E+00
DAV: 8 -0.741446034903E+03 -0.42617E-03 -0.55986E-02 5968 0.515E-01 0.816E-01
DAV: 9 -0.741444621468E+03 0.14134E-02 -0.15406E-02 5952 0.351E-01 0.400E-01
DAV: 10 -0.741443582356E+03 0.10391E-02 -0.51616E-03 6512 0.233E-01 0.121E-01
DAV: 11 -0.741443593149E+03 -0.10794E-04 -0.28593E-03 5984 0.126E-01 0.523E-02
DAV: 12 -0.741443605990E+03 -0.12840E-04 -0.27539E-04 6016 0.360E-02 0.313E-02
DAV: 13 -0.741443602798E+03 0.31915E-05 -0.63951E-05 5472 0.227E-02
2033 T= 425. E= -.73556616E+03 F= -.74144360E+03 E0= -.74144750E+03 EK= 0.58774E+01 SP= 0.00E+00 SK= 0.00E+00
2034 T= 448. E= -.73536499E+03 F= -.74156029E+03 E0= -.74156029E+03 EK= 0.61953E+01 SP= 0.00E+00 SK= 0.00E+00
2035 T= 438. E= -.73542397E+03 F= -.74148022E+03 E0= -.74148022E+03 EK= 0.60562E+01 SP= 0.00E+00 SK= 0.00E+00
2036 T= 380. E= -.73585938E+03 F= -.74111475E+03 E0= -.74111475E+03 EK= 0.52554E+01 SP= 0.00E+00 SK= 0.00E+00
2037 T= 346. E= -.73625848E+03 F= -.74104109E+03 E0= -.74104109E+03 EK= 0.47826E+01 SP= 0.00E+00 SK= 0.00E+00
2038 T= 328. E= -.73635530E+03 F= -.74088741E+03 E0= -.74088741E+03 EK= 0.45321E+01 SP= 0.00E+00 SK= 0.00E+00
2039 T= 348. E= -.73591586E+03 F= -.74073315E+03 E0= -.74073315E+03 EK= 0.48173E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733758289190E+03 0.76853E+01 -0.30171E+03 5120 0.115E+02
DAV: 2 -0.743391882831E+03 -0.96336E+01 -0.96305E+01 5984 0.181E+01
DAV: 3 -0.743485318300E+03 -0.93435E-01 -0.93422E-01 5984 0.186E+00
DAV: 4 -0.743487910584E+03 -0.25923E-02 -0.25921E-02 6048 0.255E-01 0.989E+00
DAV: 5 -0.741630153990E+03 0.18578E+01 -0.20069E+00 6160 0.421E+00 0.532E+00
DAV: 6 -0.741219544888E+03 0.41061E+00 -0.26540E+00 5936 0.414E+00 0.136E+00
DAV: 7 -0.741242175623E+03 -0.22631E-01 -0.52158E-01 5888 0.172E+00 0.118E+00
DAV: 8 -0.741241882848E+03 0.29277E-03 -0.40880E-02 5920 0.455E-01 0.643E-01
DAV: 9 -0.741240385871E+03 0.14970E-02 -0.12287E-02 6000 0.272E-01 0.316E-01
DAV: 10 -0.741239459426E+03 0.92645E-03 -0.39002E-03 6256 0.228E-01 0.102E-01
DAV: 11 -0.741239460941E+03 -0.15149E-05 -0.27254E-03 5920 0.134E-01 0.472E-02
DAV: 12 -0.741239462055E+03 -0.11140E-05 -0.36753E-04 5968 0.419E-02 0.305E-02
DAV: 13 -0.741239451228E+03 0.10827E-04 -0.55558E-05 5824 0.201E-02 0.164E-02
DAV: 14 -0.741239449488E+03 0.17401E-05 -0.13482E-05 3952 0.145E-02
2040 T= 378. E= -.73600737E+03 F= -.74123945E+03 E0= -.74124336E+03 EK= 0.52321E+01 SP= 0.00E+00 SK= 0.00E+00
2041 T= 382. E= -.73587270E+03 F= -.74115958E+03 E0= -.74115958E+03 EK= 0.52869E+01 SP= 0.00E+00 SK= 0.00E+00
2042 T= 374. E= -.73582552E+03 F= -.74100425E+03 E0= -.74100425E+03 EK= 0.51787E+01 SP= 0.00E+00 SK= 0.00E+00
2043 T= 402. E= -.73547562E+03 F= -.74103288E+03 E0= -.74103288E+03 EK= 0.55573E+01 SP= 0.00E+00 SK= 0.00E+00
2044 T= 416. E= -.73545073E+03 F= -.74120456E+03 E0= -.74120456E+03 EK= 0.57538E+01 SP= 0.00E+00 SK= 0.00E+00
2045 T= 420. E= -.73544685E+03 F= -.74124903E+03 E0= -.74124903E+03 EK= 0.58022E+01 SP= 0.00E+00 SK= 0.00E+00
2046 T= 404. E= -.73549467E+03 F= -.74108827E+03 E0= -.74108827E+03 EK= 0.55936E+01 SP= 0.00E+00 SK= 0.00E+00
2047 T= 413. E= -.73546774E+03 F= -.74118313E+03 E0= -.74118313E+03 EK= 0.57154E+01 SP= 0.00E+00 SK= 0.00E+00
2048 T= 439. E= -.73517409E+03 F= -.74124110E+03 E0= -.74124110E+03 EK= 0.60670E+01 SP= 0.00E+00 SK= 0.00E+00
2049 T= 457. E= -.73486680E+03 F= -.74119004E+03 E0= -.74119004E+03 EK= 0.63232E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724271491132E+03 0.16968E+02 -0.51813E+03 5120 0.151E+02
DAV: 2 -0.744460660635E+03 -0.20189E+02 -0.20180E+02 6016 0.261E+01
DAV: 3 -0.744647296598E+03 -0.18664E+00 -0.18660E+00 6016 0.269E+00
DAV: 4 -0.744651788672E+03 -0.44921E-02 -0.44915E-02 6016 0.356E-01 0.120E+01
DAV: 5 -0.741733094026E+03 0.29187E+01 -0.32862E+00 5952 0.542E+00 0.636E+00
DAV: 6 -0.741135485836E+03 0.59761E+00 -0.41061E+00 5984 0.499E+00 0.172E+00
DAV: 7 -0.741176322392E+03 -0.40837E-01 -0.80618E-01 5856 0.215E+00 0.146E+00
DAV: 8 -0.741177653242E+03 -0.13309E-02 -0.68108E-02 5904 0.588E-01 0.740E-01
DAV: 9 -0.741176422427E+03 0.12308E-02 -0.17033E-02 6000 0.345E-01 0.390E-01
DAV: 10 -0.741175064067E+03 0.13584E-02 -0.65592E-03 6304 0.278E-01 0.100E-01
DAV: 11 -0.741175126661E+03 -0.62595E-04 -0.29051E-03 5952 0.126E-01 0.469E-02
DAV: 12 -0.741175139401E+03 -0.12740E-04 -0.30965E-04 6000 0.375E-02 0.294E-02
DAV: 13 -0.741175134982E+03 0.44191E-05 -0.56120E-05 5632 0.215E-02
2050 T= 446. E= -.73500542E+03 F= -.74117513E+03 E0= -.74117904E+03 EK= 0.61697E+01 SP= 0.00E+00 SK= 0.00E+00
2051 T= 407. E= -.73502650E+03 F= -.74065870E+03 E0= -.74065870E+03 EK= 0.56322E+01 SP= 0.00E+00 SK= 0.00E+00
2052 T= 384. E= -.73526892E+03 F= -.74057535E+03 E0= -.74057535E+03 EK= 0.53064E+01 SP= 0.00E+00 SK= 0.00E+00
2053 T= 382. E= -.73535339E+03 F= -.74063897E+03 E0= -.74063897E+03 EK= 0.52856E+01 SP= 0.00E+00 SK= 0.00E+00
2054 T= 407. E= -.73508924E+03 F= -.74072177E+03 E0= -.74072177E+03 EK= 0.56325E+01 SP= 0.00E+00 SK= 0.00E+00
2055 T= 415. E= -.73485813E+03 F= -.74060223E+03 E0= -.74060223E+03 EK= 0.57441E+01 SP= 0.00E+00 SK= 0.00E+00
2056 T= 399. E= -.73506459E+03 F= -.74058740E+03 E0= -.74058740E+03 EK= 0.55228E+01 SP= 0.00E+00 SK= 0.00E+00
2057 T= 412. E= -.73521233E+03 F= -.74091705E+03 E0= -.74091705E+03 EK= 0.57047E+01 SP= 0.00E+00 SK= 0.00E+00
2058 T= 404. E= -.73528668E+03 F= -.74087420E+03 E0= -.74087420E+03 EK= 0.55875E+01 SP= 0.00E+00 SK= 0.00E+00
2059 T= 406. E= -.73538139E+03 F= -.74099985E+03 E0= -.74099985E+03 EK= 0.56185E+01 SP= 0.00E+00 SK= 0.00E+00
2060 T= 431. E= -.73544780E+03 F= -.74141350E+03 E0= -.74141350E+03 EK= 0.59657E+01 SP= 0.00E+00 SK= 0.00E+00
2061 T= 429. E= -.73557178E+03 F= -.74150159E+03 E0= -.74150159E+03 EK= 0.59298E+01 SP= 0.00E+00 SK= 0.00E+00
2062 T= 414. E= -.73563593E+03 F= -.74136543E+03 E0= -.74136543E+03 EK= 0.57295E+01 SP= 0.00E+00 SK= 0.00E+00
2063 T= 388. E= -.73584019E+03 F= -.74121255E+03 E0= -.74121255E+03 EK= 0.53724E+01 SP= 0.00E+00 SK= 0.00E+00
2064 T= 380. E= -.73576518E+03 F= -.74102320E+03 E0= -.74102320E+03 EK= 0.52580E+01 SP= 0.00E+00 SK= 0.00E+00
2065 T= 350. E= -.73609875E+03 F= -.74093278E+03 E0= -.74093278E+03 EK= 0.48340E+01 SP= 0.00E+00 SK= 0.00E+00
2066 T= 319. E= -.73631159E+03 F= -.74072343E+03 E0= -.74072343E+03 EK= 0.44118E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.711136585670E+03 0.30039E+02 -0.74179E+03 5120 0.181E+02
DAV: 2 -0.744580604190E+03 -0.33444E+02 -0.33425E+02 6064 0.336E+01
DAV: 3 -0.744903388019E+03 -0.32278E+00 -0.32273E+00 6016 0.350E+00
DAV: 4 -0.744910490822E+03 -0.71028E-02 -0.71020E-02 6032 0.461E-01 0.127E+01
DAV: 5 -0.741716527169E+03 0.31940E+01 -0.37759E+00 5904 0.557E+00 0.674E+00
DAV: 6 -0.741100650704E+03 0.61588E+00 -0.41780E+00 6016 0.493E+00 0.203E+00
DAV: 7 -0.741143140639E+03 -0.42490E-01 -0.79474E-01 5984 0.215E+00 0.142E+00
DAV: 8 -0.741145206852E+03 -0.20662E-02 -0.84311E-02 5888 0.728E-01 0.610E-01
DAV: 9 -0.741142078406E+03 0.31284E-02 -0.14017E-02 6000 0.291E-01 0.258E-01
DAV: 10 -0.741142002812E+03 0.75593E-04 -0.39121E-03 6048 0.185E-01 0.838E-02
DAV: 11 -0.741142030434E+03 -0.27622E-04 -0.18115E-03 6032 0.100E-01 0.558E-02
DAV: 12 -0.741142020058E+03 0.10376E-04 -0.20148E-04 5984 0.318E-02 0.342E-02
DAV: 13 -0.741142017514E+03 0.25448E-05 -0.82770E-05 5616 0.239E-02
2067 T= 345. E= -.73636883E+03 F= -.74114202E+03 E0= -.74114597E+03 EK= 0.47732E+01 SP= 0.00E+00 SK= 0.00E+00
2068 T= 395. E= -.73586718E+03 F= -.74132710E+03 E0= -.74132710E+03 EK= 0.54599E+01 SP= 0.00E+00 SK= 0.00E+00
2069 T= 408. E= -.73575479E+03 F= -.74139126E+03 E0= -.74139126E+03 EK= 0.56365E+01 SP= 0.00E+00 SK= 0.00E+00
2070 T= 423. E= -.73595023E+03 F= -.74179482E+03 E0= -.74179482E+03 EK= 0.58446E+01 SP= 0.00E+00 SK= 0.00E+00
2071 T= 418. E= -.73597896E+03 F= -.74176403E+03 E0= -.74176403E+03 EK= 0.57851E+01 SP= 0.00E+00 SK= 0.00E+00
2072 T= 425. E= -.73586489E+03 F= -.74174046E+03 E0= -.74174046E+03 EK= 0.58756E+01 SP= 0.00E+00 SK= 0.00E+00
2073 T= 417. E= -.73580776E+03 F= -.74157069E+03 E0= -.74157069E+03 EK= 0.57629E+01 SP= 0.00E+00 SK= 0.00E+00
2074 T= 381. E= -.73590155E+03 F= -.74116615E+03 E0= -.74116615E+03 EK= 0.52646E+01 SP= 0.00E+00 SK= 0.00E+00
2075 T= 383. E= -.73561649E+03 F= -.74091660E+03 E0= -.74091660E+03 EK= 0.53001E+01 SP= 0.00E+00 SK= 0.00E+00
2076 T= 364. E= -.73520886E+03 F= -.74023955E+03 E0= -.74023955E+03 EK= 0.50307E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727573417549E+03 0.13569E+02 -0.47529E+03 5120 0.146E+02
DAV: 2 -0.744907679841E+03 -0.17334E+02 -0.17327E+02 6016 0.244E+01
DAV: 3 -0.745069013671E+03 -0.16133E+00 -0.16130E+00 6016 0.249E+00
DAV: 4 -0.745072992761E+03 -0.39791E-02 -0.39787E-02 6112 0.337E-01 0.122E+01
DAV: 5 -0.741797666477E+03 0.32753E+01 -0.40049E+00 6064 0.619E+00 0.638E+00
DAV: 6 -0.741107448016E+03 0.69022E+00 -0.48835E+00 5952 0.593E+00 0.215E+00
DAV: 7 -0.741149670927E+03 -0.42223E-01 -0.10117E+00 6000 0.224E+00 0.185E+00
DAV: 8 -0.741137085681E+03 0.12585E-01 -0.90710E-02 5984 0.647E-01 0.105E+00
DAV: 9 -0.741128235167E+03 0.88505E-02 -0.22983E-02 6000 0.413E-01 0.503E-01
DAV: 10 -0.741123993538E+03 0.42416E-02 -0.35483E-02 5904 0.450E-01 0.388E-01
DAV: 11 -0.741122526094E+03 0.14674E-02 -0.28083E-02 5824 0.279E-01 0.172E-01
DAV: 12 -0.741122136649E+03 0.38945E-03 -0.34403E-03 5968 0.142E-01 0.847E-02
DAV: 13 -0.741122105486E+03 0.31163E-04 -0.60357E-04 6048 0.650E-02 0.722E-02
DAV: 14 -0.741122076857E+03 0.28629E-04 -0.27851E-04 6016 0.413E-02 0.478E-02
DAV: 15 -0.741122052604E+03 0.24253E-04 -0.18289E-04 5680 0.424E-02 0.274E-02
DAV: 16 -0.741122044255E+03 0.83489E-05 -0.10710E-04 5824 0.238E-02 0.933E-03
DAV: 17 -0.741122044598E+03 -0.34280E-06 -0.98799E-06 3312 0.666E-03
2077 T= 380. E= -.73586440E+03 F= -.74112204E+03 E0= -.74113023E+03 EK= 0.52576E+01 SP= 0.00E+00 SK= 0.00E+00
2078 T= 393. E= -.73556395E+03 F= -.74099608E+03 E0= -.74099608E+03 EK= 0.54321E+01 SP= 0.00E+00 SK= 0.00E+00
2079 T= 402. E= -.73548707E+03 F= -.74105077E+03 E0= -.74105077E+03 EK= 0.55637E+01 SP= 0.00E+00 SK= 0.00E+00
2080 T= 380. E= -.73582185E+03 F= -.74108026E+03 E0= -.74108026E+03 EK= 0.52584E+01 SP= 0.00E+00 SK= 0.00E+00
2081 T= 349. E= -.73579614E+03 F= -.74062957E+03 E0= -.74062957E+03 EK= 0.48334E+01 SP= 0.00E+00 SK= 0.00E+00
2082 T= 369. E= -.73559545E+03 F= -.74069926E+03 E0= -.74069926E+03 EK= 0.51038E+01 SP= 0.00E+00 SK= 0.00E+00
2083 T= 365. E= -.73564443E+03 F= -.74068870E+03 E0= -.74068870E+03 EK= 0.50443E+01 SP= 0.00E+00 SK= 0.00E+00
2084 T= 351. E= -.73584072E+03 F= -.74069258E+03 E0= -.74069258E+03 EK= 0.48519E+01 SP= 0.00E+00 SK= 0.00E+00
2085 T= 390. E= -.73558179E+03 F= -.74097896E+03 E0= -.74097896E+03 EK= 0.53972E+01 SP= 0.00E+00 SK= 0.00E+00
2086 T= 427. E= -.73510785E+03 F= -.74101280E+03 E0= -.74101280E+03 EK= 0.59050E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730197367342E+03 0.10925E+02 -0.41221E+03 5120 0.135E+02
DAV: 2 -0.744623643300E+03 -0.14426E+02 -0.14421E+02 5920 0.223E+01
DAV: 3 -0.744762903677E+03 -0.13926E+00 -0.13924E+00 6112 0.228E+00
DAV: 4 -0.744766261935E+03 -0.33583E-02 -0.33579E-02 6032 0.305E-01 0.111E+01
DAV: 5 -0.742199740574E+03 0.25665E+01 -0.28635E+00 6032 0.508E+00 0.588E+00
DAV: 6 -0.741605984066E+03 0.59376E+00 -0.35464E+00 6000 0.525E+00 0.167E+00
DAV: 7 -0.741651088226E+03 -0.45104E-01 -0.82374E-01 5968 0.199E+00 0.152E+00
DAV: 8 -0.741644792978E+03 0.62952E-02 -0.52527E-02 5936 0.490E-01 0.897E-01
DAV: 9 -0.741639542234E+03 0.52507E-02 -0.20653E-02 6000 0.327E-01 0.395E-01
DAV: 10 -0.741637502932E+03 0.20393E-02 -0.40366E-03 6176 0.253E-01 0.195E-01
DAV: 11 -0.741635613547E+03 0.18894E-02 -0.44821E-03 5776 0.188E-01 0.144E-01
DAV: 12 -0.741637100802E+03 -0.14873E-02 -0.22178E-02 6240 0.205E-01 0.383E-01
DAV: 13 -0.741635199371E+03 0.19014E-02 -0.24857E-02 5872 0.186E-01 0.104E-01
DAV: 14 -0.741635179031E+03 0.20341E-04 -0.71621E-04 5840 0.517E-02 0.935E-02
DAV: 15 -0.741634970825E+03 0.20821E-03 -0.30724E-04 5776 0.459E-02 0.280E-02
DAV: 16 -0.741634975474E+03 -0.46495E-05 -0.21830E-04 6000 0.373E-02 0.346E-02
DAV: 17 -0.741634963738E+03 0.11736E-04 -0.44226E-05 5424 0.177E-02 0.215E-02
DAV: 18 -0.741634961562E+03 0.21759E-05 -0.78671E-06 2992 0.632E-03
2087 T= 457. E= -.73531983E+03 F= -.74163496E+03 E0= -.74164322E+03 EK= 0.63151E+01 SP= 0.00E+00 SK= 0.00E+00
2088 T= 443. E= -.73513741E+03 F= -.74125849E+03 E0= -.74125849E+03 EK= 0.61211E+01 SP= 0.00E+00 SK= 0.00E+00
2089 T= 429. E= -.73519304E+03 F= -.74112725E+03 E0= -.74112725E+03 EK= 0.59342E+01 SP= 0.00E+00 SK= 0.00E+00
2090 T= 421. E= -.73537203E+03 F= -.74119776E+03 E0= -.74119776E+03 EK= 0.58257E+01 SP= 0.00E+00 SK= 0.00E+00
2091 T= 387. E= -.73541750E+03 F= -.74076580E+03 E0= -.74076580E+03 EK= 0.53483E+01 SP= 0.00E+00 SK= 0.00E+00
2092 T= 403. E= -.73549774E+03 F= -.74106954E+03 E0= -.74106954E+03 EK= 0.55718E+01 SP= 0.00E+00 SK= 0.00E+00
2093 T= 394. E= -.73567477E+03 F= -.74112066E+03 E0= -.74112066E+03 EK= 0.54459E+01 SP= 0.00E+00 SK= 0.00E+00
2094 T= 365. E= -.73600154E+03 F= -.74105661E+03 E0= -.74105661E+03 EK= 0.50551E+01 SP= 0.00E+00 SK= 0.00E+00
2095 T= 353. E= -.73623904E+03 F= -.74111540E+03 E0= -.74111540E+03 EK= 0.48764E+01 SP= 0.00E+00 SK= 0.00E+00
2096 T= 357. E= -.73616011E+03 F= -.74109854E+03 E0= -.74109854E+03 EK= 0.49384E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726682227224E+03 0.14953E+02 -0.46957E+03 5120 0.144E+02
DAV: 2 -0.744177270211E+03 -0.17495E+02 -0.17488E+02 6016 0.244E+01
DAV: 3 -0.744343522263E+03 -0.16625E+00 -0.16623E+00 6016 0.253E+00
DAV: 4 -0.744347601899E+03 -0.40796E-02 -0.40792E-02 6016 0.342E-01 0.115E+01
DAV: 5 -0.741721142818E+03 0.26265E+01 -0.30208E+00 5936 0.501E+00 0.605E+00
DAV: 6 -0.741158789397E+03 0.56235E+00 -0.35306E+00 6016 0.495E+00 0.173E+00
DAV: 7 -0.741202319693E+03 -0.43530E-01 -0.77382E-01 6016 0.194E+00 0.155E+00
DAV: 8 -0.741198130494E+03 0.41892E-02 -0.65090E-02 5968 0.509E-01 0.995E-01
DAV: 9 -0.741199297890E+03 -0.11674E-02 -0.49273E-02 5888 0.476E-01 0.547E-01
DAV: 10 -0.741193736400E+03 0.55615E-02 -0.20919E-02 5840 0.383E-01 0.170E-01
DAV: 11 -0.741193866622E+03 -0.13022E-03 -0.57732E-03 6112 0.182E-01 0.110E-01
DAV: 12 -0.741193830059E+03 0.36563E-04 -0.16721E-03 5840 0.773E-02 0.535E-02
DAV: 13 -0.741193807326E+03 0.22733E-04 -0.15187E-04 6016 0.293E-02 0.289E-02
DAV: 14 -0.741193809427E+03 -0.21007E-05 -0.85997E-05 6016 0.234E-02
2097 T= 361. E= -.73619790E+03 F= -.74119381E+03 E0= -.74120201E+03 EK= 0.49959E+01 SP= 0.00E+00 SK= 0.00E+00
2098 T= 368. E= -.73593170E+03 F= -.74102817E+03 E0= -.74102817E+03 EK= 0.50965E+01 SP= 0.00E+00 SK= 0.00E+00
2099 T= 364. E= -.73629143E+03 F= -.74133229E+03 E0= -.74133229E+03 EK= 0.50409E+01 SP= 0.00E+00 SK= 0.00E+00
2100 T= 368. E= -.73648396E+03 F= -.74157706E+03 E0= -.74157706E+03 EK= 0.50931E+01 SP= 0.00E+00 SK= 0.00E+00
2101 T= 385. E= -.73653141E+03 F= -.74185532E+03 E0= -.74185532E+03 EK= 0.53239E+01 SP= 0.00E+00 SK= 0.00E+00
2102 T= 385. E= -.73659686E+03 F= -.74192406E+03 E0= -.74192406E+03 EK= 0.53272E+01 SP= 0.00E+00 SK= 0.00E+00
2103 T= 382. E= -.73665543E+03 F= -.74194039E+03 E0= -.74194039E+03 EK= 0.52850E+01 SP= 0.00E+00 SK= 0.00E+00
2104 T= 390. E= -.73658163E+03 F= -.74198062E+03 E0= -.74198062E+03 EK= 0.53990E+01 SP= 0.00E+00 SK= 0.00E+00
2105 T= 379. E= -.73663796E+03 F= -.74187998E+03 E0= -.74187998E+03 EK= 0.52420E+01 SP= 0.00E+00 SK= 0.00E+00
2106 T= 358. E= -.73678972E+03 F= -.74173778E+03 E0= -.74173778E+03 EK= 0.49481E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727430324029E+03 0.13763E+02 -0.46908E+03 5120 0.144E+02
DAV: 2 -0.744891758379E+03 -0.17461E+02 -0.17455E+02 6016 0.244E+01
DAV: 3 -0.745051752819E+03 -0.15999E+00 -0.15997E+00 6016 0.248E+00
DAV: 4 -0.745055591165E+03 -0.38383E-02 -0.38379E-02 6016 0.333E-01 0.116E+01
DAV: 5 -0.742442486796E+03 0.26131E+01 -0.31624E+00 6032 0.524E+00 0.606E+00
DAV: 6 -0.741919823201E+03 0.52266E+00 -0.36288E+00 5968 0.502E+00 0.188E+00
DAV: 7 -0.741951155359E+03 -0.31332E-01 -0.85478E-01 5984 0.197E+00 0.175E+00
DAV: 8 -0.741942113032E+03 0.90423E-02 -0.11048E-01 5840 0.629E-01 0.107E+00
DAV: 9 -0.741941437820E+03 0.67521E-03 -0.47368E-02 5984 0.444E-01 0.522E-01
DAV: 10 -0.741936972117E+03 0.44657E-02 -0.25109E-02 5984 0.353E-01 0.195E-01
DAV: 11 -0.741936968601E+03 0.35158E-05 -0.90191E-03 6032 0.191E-01 0.142E-01
DAV: 12 -0.741936841981E+03 0.12662E-03 -0.21369E-03 5856 0.902E-02 0.660E-02
DAV: 13 -0.741936805968E+03 0.36013E-04 -0.19981E-04 6080 0.335E-02 0.376E-02
DAV: 14 -0.741936795432E+03 0.10536E-04 -0.13001E-04 6016 0.316E-02 0.197E-02
DAV: 15 -0.741936784927E+03 0.10505E-04 -0.21546E-05 4160 0.263E-02 0.125E-02
DAV: 16 -0.741936786143E+03 -0.12159E-05 -0.46456E-05 4944 0.158E-02
2107 T= 331. E= -.73736510E+03 F= -.74193679E+03 E0= -.74194473E+03 EK= 0.45717E+01 SP= 0.00E+00 SK= 0.00E+00
2108 T= 323. E= -.73699132E+03 F= -.74145437E+03 E0= -.74145437E+03 EK= 0.44630E+01 SP= 0.00E+00 SK= 0.00E+00
2109 T= 340. E= -.73680544E+03 F= -.74151009E+03 E0= -.74151009E+03 EK= 0.47046E+01 SP= 0.00E+00 SK= 0.00E+00
2110 T= 356. E= -.73663365E+03 F= -.74156061E+03 E0= -.74156061E+03 EK= 0.49270E+01 SP= 0.00E+00 SK= 0.00E+00
2111 T= 338. E= -.73667283E+03 F= -.74134947E+03 E0= -.74134947E+03 EK= 0.46766E+01 SP= 0.00E+00 SK= 0.00E+00
2112 T= 353. E= -.73664484E+03 F= -.74152724E+03 E0= -.74152724E+03 EK= 0.48824E+01 SP= 0.00E+00 SK= 0.00E+00
2113 T= 367. E= -.73650624E+03 F= -.74158278E+03 E0= -.74158278E+03 EK= 0.50765E+01 SP= 0.00E+00 SK= 0.00E+00
2114 T= 383. E= -.73642801E+03 F= -.74172393E+03 E0= -.74172393E+03 EK= 0.52959E+01 SP= 0.00E+00 SK= 0.00E+00
2115 T= 390. E= -.73652833E+03 F= -.74191986E+03 E0= -.74191986E+03 EK= 0.53915E+01 SP= 0.00E+00 SK= 0.00E+00
2116 T= 393. E= -.73638779E+03 F= -.74182929E+03 E0= -.74182929E+03 EK= 0.54415E+01 SP= 0.00E+00 SK= 0.00E+00
2117 T= 384. E= -.73643841E+03 F= -.74174898E+03 E0= -.74174898E+03 EK= 0.53106E+01 SP= 0.00E+00 SK= 0.00E+00
2118 T= 352. E= -.73679902E+03 F= -.74166305E+03 E0= -.74166305E+03 EK= 0.48640E+01 SP= 0.00E+00 SK= 0.00E+00
2119 T= 343. E= -.73674715E+03 F= -.74149122E+03 E0= -.74149122E+03 EK= 0.47441E+01 SP= 0.00E+00 SK= 0.00E+00
2120 T= 366. E= -.73663634E+03 F= -.74169583E+03 E0= -.74169583E+03 EK= 0.50595E+01 SP= 0.00E+00 SK= 0.00E+00
2121 T= 369. E= -.73668536E+03 F= -.74179002E+03 E0= -.74179002E+03 EK= 0.51047E+01 SP= 0.00E+00 SK= 0.00E+00
2122 T= 348. E= -.73677276E+03 F= -.74158546E+03 E0= -.74158546E+03 EK= 0.48127E+01 SP= 0.00E+00 SK= 0.00E+00
2123 T= 337. E= -.73694509E+03 F= -.74160381E+03 E0= -.74160381E+03 EK= 0.46587E+01 SP= 0.00E+00 SK= 0.00E+00
2124 T= 326. E= -.73693798E+03 F= -.74144262E+03 E0= -.74144262E+03 EK= 0.45046E+01 SP= 0.00E+00 SK= 0.00E+00
2125 T= 317. E= -.73722754E+03 F= -.74161707E+03 E0= -.74161707E+03 EK= 0.43895E+01 SP= 0.00E+00 SK= 0.00E+00
2126 T= 320. E= -.73733286E+03 F= -.74175296E+03 E0= -.74175296E+03 EK= 0.44201E+01 SP= 0.00E+00 SK= 0.00E+00
2127 T= 326. E= -.73720019E+03 F= -.74170992E+03 E0= -.74170992E+03 EK= 0.45097E+01 SP= 0.00E+00 SK= 0.00E+00
2128 T= 345. E= -.73678911E+03 F= -.74155991E+03 E0= -.74155991E+03 EK= 0.47708E+01 SP= 0.00E+00 SK= 0.00E+00
2129 T= 350. E= -.73654729E+03 F= -.74139332E+03 E0= -.74139332E+03 EK= 0.48460E+01 SP= 0.00E+00 SK= 0.00E+00
2130 T= 359. E= -.73637630E+03 F= -.74134695E+03 E0= -.74134695E+03 EK= 0.49706E+01 SP= 0.00E+00 SK= 0.00E+00
2131 T= 340. E= -.73648428E+03 F= -.74118652E+03 E0= -.74118652E+03 EK= 0.47022E+01 SP= 0.00E+00 SK= 0.00E+00
2132 T= 320. E= -.73704713E+03 F= -.74146891E+03 E0= -.74146891E+03 EK= 0.44218E+01 SP= 0.00E+00 SK= 0.00E+00
2133 T= 326. E= -.73724871E+03 F= -.74175399E+03 E0= -.74175399E+03 EK= 0.45053E+01 SP= 0.00E+00 SK= 0.00E+00
2134 T= 336. E= -.73701231E+03 F= -.74165934E+03 E0= -.74165934E+03 EK= 0.46470E+01 SP= 0.00E+00 SK= 0.00E+00
2135 T= 337. E= -.73690111E+03 F= -.74155850E+03 E0= -.74155850E+03 EK= 0.46574E+01 SP= 0.00E+00 SK= 0.00E+00
2136 T= 357. E= -.73675030E+03 F= -.74168227E+03 E0= -.74168227E+03 EK= 0.49320E+01 SP= 0.00E+00 SK= 0.00E+00
2137 T= 356. E= -.73676797E+03 F= -.74168536E+03 E0= -.74168536E+03 EK= 0.49174E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.717090224548E+03 0.24847E+02 -0.69569E+03 5120 0.175E+02
DAV: 2 -0.745053035383E+03 -0.27963E+02 -0.27951E+02 6016 0.307E+01
DAV: 3 -0.745314639768E+03 -0.26160E+00 -0.26156E+00 6016 0.316E+00
DAV: 4 -0.745320875590E+03 -0.62358E-02 -0.62351E-02 6016 0.424E-01 0.131E+01
DAV: 5 -0.742023711116E+03 0.32972E+01 -0.36381E+00 6000 0.565E+00 0.701E+00
DAV: 6 -0.741386851656E+03 0.63686E+00 -0.47245E+00 5984 0.543E+00 0.199E+00
DAV: 7 -0.741425780815E+03 -0.38929E-01 -0.88083E-01 5872 0.225E+00 0.160E+00
DAV: 8 -0.741429508154E+03 -0.37273E-02 -0.84706E-02 5920 0.677E-01 0.713E-01
DAV: 9 -0.741426226325E+03 0.32818E-02 -0.14199E-02 5936 0.292E-01 0.301E-01
DAV: 10 -0.741425910084E+03 0.31624E-03 -0.43313E-03 6032 0.203E-01 0.101E-01
DAV: 11 -0.741425819323E+03 0.90762E-04 -0.24312E-03 5936 0.122E-01 0.731E-02
DAV: 12 -0.741425701883E+03 0.11744E-03 -0.35600E-04 5872 0.477E-02 0.543E-02
DAV: 13 -0.741425489270E+03 0.21261E-03 -0.33285E-04 5376 0.608E-02 0.394E-02
DAV: 14 -0.741425306444E+03 0.18283E-03 -0.10602E-03 6368 0.118E-01 0.304E-02
DAV: 15 -0.741425339834E+03 -0.33390E-04 -0.39183E-04 5648 0.472E-02 0.284E-02
DAV: 16 -0.741425333358E+03 0.64769E-05 -0.27150E-05 4352 0.124E-02
2138 T= 307. E= -.73718044E+03 F= -.74142533E+03 E0= -.74142954E+03 EK= 0.42449E+01 SP= 0.00E+00 SK= 0.00E+00
2139 T= 311. E= -.73702122E+03 F= -.74132749E+03 E0= -.74132749E+03 EK= 0.43063E+01 SP= 0.00E+00 SK= 0.00E+00
2140 T= 321. E= -.73695918E+03 F= -.74139910E+03 E0= -.74139910E+03 EK= 0.44399E+01 SP= 0.00E+00 SK= 0.00E+00
2141 T= 318. E= -.73689760E+03 F= -.74129868E+03 E0= -.74129868E+03 EK= 0.44011E+01 SP= 0.00E+00 SK= 0.00E+00
2142 T= 332. E= -.73664345E+03 F= -.74123455E+03 E0= -.74123455E+03 EK= 0.45911E+01 SP= 0.00E+00 SK= 0.00E+00
2143 T= 380. E= -.73645453E+03 F= -.74170729E+03 E0= -.74170729E+03 EK= 0.52528E+01 SP= 0.00E+00 SK= 0.00E+00
2144 T= 402. E= -.73631534E+03 F= -.74187622E+03 E0= -.74187622E+03 EK= 0.55609E+01 SP= 0.00E+00 SK= 0.00E+00
2145 T= 385. E= -.73623163E+03 F= -.74155104E+03 E0= -.74155104E+03 EK= 0.53194E+01 SP= 0.00E+00 SK= 0.00E+00
2146 T= 389. E= -.73621654E+03 F= -.74160283E+03 E0= -.74160283E+03 EK= 0.53863E+01 SP= 0.00E+00 SK= 0.00E+00
2147 T= 387. E= -.73620017E+03 F= -.74155658E+03 E0= -.74155658E+03 EK= 0.53564E+01 SP= 0.00E+00 SK= 0.00E+00
2148 T= 360. E= -.73633511E+03 F= -.74131230E+03 E0= -.74131230E+03 EK= 0.49772E+01 SP= 0.00E+00 SK= 0.00E+00
2149 T= 342. E= -.73644512E+03 F= -.74118176E+03 E0= -.74118176E+03 EK= 0.47366E+01 SP= 0.00E+00 SK= 0.00E+00
2150 T= 352. E= -.73607540E+03 F= -.74094267E+03 E0= -.74094267E+03 EK= 0.48673E+01 SP= 0.00E+00 SK= 0.00E+00
2151 T= 401. E= -.73584109E+03 F= -.74138193E+03 E0= -.74138193E+03 EK= 0.55408E+01 SP= 0.00E+00 SK= 0.00E+00
2152 T= 404. E= -.73555615E+03 F= -.74114297E+03 E0= -.74114297E+03 EK= 0.55868E+01 SP= 0.00E+00 SK= 0.00E+00
2153 T= 422. E= -.73523639E+03 F= -.74107866E+03 E0= -.74107866E+03 EK= 0.58423E+01 SP= 0.00E+00 SK= 0.00E+00
2154 T= 440. E= -.73506169E+03 F= -.74115246E+03 E0= -.74115246E+03 EK= 0.60908E+01 SP= 0.00E+00 SK= 0.00E+00
2155 T= 431. E= -.73510604E+03 F= -.74107057E+03 E0= -.74107057E+03 EK= 0.59645E+01 SP= 0.00E+00 SK= 0.00E+00
2156 T= 397. E= -.73545291E+03 F= -.74093887E+03 E0= -.74093887E+03 EK= 0.54860E+01 SP= 0.00E+00 SK= 0.00E+00
2157 T= 381. E= -.73575164E+03 F= -.74101501E+03 E0= -.74101501E+03 EK= 0.52634E+01 SP= 0.00E+00 SK= 0.00E+00
2158 T= 402. E= -.73541066E+03 F= -.74097528E+03 E0= -.74097528E+03 EK= 0.55646E+01 SP= 0.00E+00 SK= 0.00E+00
2159 T= 425. E= -.73550461E+03 F= -.74138043E+03 E0= -.74138043E+03 EK= 0.58758E+01 SP= 0.00E+00 SK= 0.00E+00
2160 T= 408. E= -.73569565E+03 F= -.74133710E+03 E0= -.74133710E+03 EK= 0.56414E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.712321173371E+03 0.29104E+02 -0.74250E+03 5120 0.181E+02
DAV: 2 -0.744793785304E+03 -0.32473E+02 -0.32453E+02 6016 0.333E+01
DAV: 3 -0.745113943819E+03 -0.32016E+00 -0.32009E+00 6016 0.349E+00
DAV: 4 -0.745121198143E+03 -0.72543E-02 -0.72533E-02 6016 0.468E-01 0.130E+01
DAV: 5 -0.741720436247E+03 0.34008E+01 -0.38627E+00 5936 0.608E+00 0.698E+00
DAV: 6 -0.741034497744E+03 0.68594E+00 -0.47192E+00 5968 0.561E+00 0.213E+00
DAV: 7 -0.741078617532E+03 -0.44120E-01 -0.93516E-01 5920 0.231E+00 0.156E+00
DAV: 8 -0.741077497462E+03 0.11201E-02 -0.92656E-02 5968 0.706E-01 0.720E-01
DAV: 9 -0.741075559755E+03 0.19377E-02 -0.15795E-02 6000 0.311E-01 0.342E-01
DAV: 10 -0.741074829029E+03 0.73073E-03 -0.41363E-03 6016 0.221E-01 0.890E-02
DAV: 11 -0.741074934087E+03 -0.10506E-03 -0.25752E-03 6016 0.119E-01 0.610E-02
DAV: 12 -0.741074924878E+03 0.92094E-05 -0.20586E-04 5952 0.326E-02 0.375E-02
DAV: 13 -0.741074924521E+03 0.35678E-06 -0.13088E-04 6016 0.285E-02 0.187E-02
DAV: 14 -0.741074922037E+03 0.24843E-05 -0.13805E-05 4016 0.163E-02
2161 T= 379. E= -.73582760E+03 F= -.74107492E+03 E0= -.74107890E+03 EK= 0.52473E+01 SP= 0.00E+00 SK= 0.00E+00
2162 T= 375. E= -.73549255E+03 F= -.74068431E+03 E0= -.74068431E+03 EK= 0.51918E+01 SP= 0.00E+00 SK= 0.00E+00
2163 T= 345. E= -.73536459E+03 F= -.74014276E+03 E0= -.74014276E+03 EK= 0.47782E+01 SP= 0.00E+00 SK= 0.00E+00
2164 T= 365. E= -.73515926E+03 F= -.74020812E+03 E0= -.74020812E+03 EK= 0.50489E+01 SP= 0.00E+00 SK= 0.00E+00
2165 T= 421. E= -.73468946E+03 F= -.74050627E+03 E0= -.74050627E+03 EK= 0.58168E+01 SP= 0.00E+00 SK= 0.00E+00
2166 T= 446. E= -.73406453E+03 F= -.74023337E+03 E0= -.74023337E+03 EK= 0.61688E+01 SP= 0.00E+00 SK= 0.00E+00
2167 T= 456. E= -.73406441E+03 F= -.74037444E+03 E0= -.74037444E+03 EK= 0.63100E+01 SP= 0.00E+00 SK= 0.00E+00
2168 T= 460. E= -.73438865E+03 F= -.74075513E+03 E0= -.74075513E+03 EK= 0.63665E+01 SP= 0.00E+00 SK= 0.00E+00
2169 T= 455. E= -.73456601E+03 F= -.74085515E+03 E0= -.74085515E+03 EK= 0.62891E+01 SP= 0.00E+00 SK= 0.00E+00
2170 T= 435. E= -.73472007E+03 F= -.74073822E+03 E0= -.74073822E+03 EK= 0.60181E+01 SP= 0.00E+00 SK= 0.00E+00
2171 T= 424. E= -.73489408E+03 F= -.74075412E+03 E0= -.74075412E+03 EK= 0.58600E+01 SP= 0.00E+00 SK= 0.00E+00
2172 T= 412. E= -.73498937E+03 F= -.74069006E+03 E0= -.74069006E+03 EK= 0.57007E+01 SP= 0.00E+00 SK= 0.00E+00
2173 T= 421. E= -.73518512E+03 F= -.74101018E+03 E0= -.74101018E+03 EK= 0.58251E+01 SP= 0.00E+00 SK= 0.00E+00
2174 T= 429. E= -.73529928E+03 F= -.74123298E+03 E0= -.74123298E+03 EK= 0.59337E+01 SP= 0.00E+00 SK= 0.00E+00
2175 T= 433. E= -.73532649E+03 F= -.74132217E+03 E0= -.74132217E+03 EK= 0.59957E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.716790650278E+03 0.24284E+02 -0.69169E+03 5120 0.175E+02
DAV: 2 -0.745125699681E+03 -0.28335E+02 -0.28321E+02 6016 0.311E+01
DAV: 3 -0.745398466586E+03 -0.27277E+00 -0.27270E+00 6016 0.322E+00
DAV: 4 -0.745405091923E+03 -0.66253E-02 -0.66244E-02 6016 0.435E-01 0.125E+01
DAV: 5 -0.742178372196E+03 0.32267E+01 -0.34621E+00 6000 0.548E+00 0.669E+00
DAV: 6 -0.741461695620E+03 0.71668E+00 -0.44913E+00 5968 0.533E+00 0.191E+00
DAV: 7 -0.741504273400E+03 -0.42578E-01 -0.91196E-01 5984 0.227E+00 0.147E+00
DAV: 8 -0.741503893882E+03 0.37952E-03 -0.84096E-02 5984 0.702E-01 0.681E-01
DAV: 9 -0.741500354166E+03 0.35397E-02 -0.18736E-02 5936 0.323E-01 0.281E-01
DAV: 10 -0.741499919862E+03 0.43430E-03 -0.40537E-03 6016 0.214E-01 0.113E-01
DAV: 11 -0.741500004346E+03 -0.84483E-04 -0.38450E-03 5904 0.151E-01 0.799E-02
DAV: 12 -0.741499961570E+03 0.42776E-04 -0.43516E-04 5952 0.486E-02 0.464E-02
DAV: 13 -0.741499953591E+03 0.79793E-05 -0.16650E-04 5952 0.301E-02 0.209E-02
DAV: 14 -0.741499954853E+03 -0.12627E-05 -0.20946E-05 4224 0.187E-02
2176 T= 440. E= -.73541269E+03 F= -.74149995E+03 E0= -.74150388E+03 EK= 0.60873E+01 SP= 0.00E+00 SK= 0.00E+00
2177 T= 409. E= -.73482934E+03 F= -.74049114E+03 E0= -.74049114E+03 EK= 0.56618E+01 SP= 0.00E+00 SK= 0.00E+00
2178 T= 414. E= -.73496694E+03 F= -.74068770E+03 E0= -.74068770E+03 EK= 0.57208E+01 SP= 0.00E+00 SK= 0.00E+00
2179 T= 420. E= -.73490367E+03 F= -.74070838E+03 E0= -.74070838E+03 EK= 0.58047E+01 SP= 0.00E+00 SK= 0.00E+00
2180 T= 415. E= -.73458943E+03 F= -.74032719E+03 E0= -.74032719E+03 EK= 0.57378E+01 SP= 0.00E+00 SK= 0.00E+00
2181 T= 415. E= -.73457867E+03 F= -.74032482E+03 E0= -.74032482E+03 EK= 0.57462E+01 SP= 0.00E+00 SK= 0.00E+00
2182 T= 409. E= -.73453403E+03 F= -.74019360E+03 E0= -.74019360E+03 EK= 0.56596E+01 SP= 0.00E+00 SK= 0.00E+00
2183 T= 407. E= -.73444079E+03 F= -.74006552E+03 E0= -.74006552E+03 EK= 0.56247E+01 SP= 0.00E+00 SK= 0.00E+00
2184 T= 389. E= -.73430365E+03 F= -.73967741E+03 E0= -.73967741E+03 EK= 0.53738E+01 SP= 0.00E+00 SK= 0.00E+00
2185 T= 381. E= -.73434174E+03 F= -.73961639E+03 E0= -.73961639E+03 EK= 0.52746E+01 SP= 0.00E+00 SK= 0.00E+00
2186 T= 389. E= -.73430305E+03 F= -.73967966E+03 E0= -.73967966E+03 EK= 0.53766E+01 SP= 0.00E+00 SK= 0.00E+00
2187 T= 403. E= -.73443600E+03 F= -.74001219E+03 E0= -.74001219E+03 EK= 0.55762E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722446491260E+03 0.19053E+02 -0.55491E+03 5120 0.157E+02
DAV: 2 -0.744157377142E+03 -0.21711E+02 -0.21700E+02 5952 0.273E+01
DAV: 3 -0.744365301322E+03 -0.20792E+00 -0.20788E+00 6080 0.281E+00
DAV: 4 -0.744370261583E+03 -0.49603E-02 -0.49597E-02 6096 0.375E-01 0.122E+01
DAV: 5 -0.741349529143E+03 0.30207E+01 -0.35363E+00 6032 0.547E+00 0.650E+00
DAV: 6 -0.740761410550E+03 0.58812E+00 -0.40813E+00 6000 0.487E+00 0.190E+00
DAV: 7 -0.740794748737E+03 -0.33338E-01 -0.76576E-01 5856 0.208E+00 0.145E+00
DAV: 8 -0.740796821220E+03 -0.20725E-02 -0.73645E-02 5904 0.646E-01 0.607E-01
DAV: 9 -0.740793945544E+03 0.28757E-02 -0.12799E-02 5968 0.280E-01 0.293E-01
DAV: 10 -0.740793535404E+03 0.41014E-03 -0.39541E-03 6016 0.193E-01 0.845E-02
DAV: 11 -0.740793580300E+03 -0.44896E-04 -0.20113E-03 5952 0.103E-01 0.532E-02
DAV: 12 -0.740793573182E+03 0.71176E-05 -0.17628E-04 5952 0.289E-02 0.345E-02
DAV: 13 -0.740793569377E+03 0.38053E-05 -0.84073E-05 5568 0.247E-02
2188 T= 429. E= -.73486495E+03 F= -.74079357E+03 E0= -.74079750E+03 EK= 0.59286E+01 SP= 0.00E+00 SK= 0.00E+00
2189 T= 408. E= -.73475229E+03 F= -.74039408E+03 E0= -.74039408E+03 EK= 0.56418E+01 SP= 0.00E+00 SK= 0.00E+00
2190 T= 409. E= -.73547620E+03 F= -.74112930E+03 E0= -.74112930E+03 EK= 0.56531E+01 SP= 0.00E+00 SK= 0.00E+00
2191 T= 403. E= -.73560482E+03 F= -.74117881E+03 E0= -.74117881E+03 EK= 0.55740E+01 SP= 0.00E+00 SK= 0.00E+00
2192 T= 405. E= -.73567191E+03 F= -.74127995E+03 E0= -.74127995E+03 EK= 0.56080E+01 SP= 0.00E+00 SK= 0.00E+00
2193 T= 398. E= -.73587026E+03 F= -.74137883E+03 E0= -.74137883E+03 EK= 0.55086E+01 SP= 0.00E+00 SK= 0.00E+00
2194 T= 385. E= -.73569737E+03 F= -.74101590E+03 E0= -.74101590E+03 EK= 0.53185E+01 SP= 0.00E+00 SK= 0.00E+00
2195 T= 399. E= -.73556327E+03 F= -.74107543E+03 E0= -.74107543E+03 EK= 0.55122E+01 SP= 0.00E+00 SK= 0.00E+00
2196 T= 394. E= -.73571448E+03 F= -.74116368E+03 E0= -.74116368E+03 EK= 0.54492E+01 SP= 0.00E+00 SK= 0.00E+00
2197 T= 365. E= -.73606255E+03 F= -.74110521E+03 E0= -.74110521E+03 EK= 0.50427E+01 SP= 0.00E+00 SK= 0.00E+00
2198 T= 360. E= -.73619188E+03 F= -.74117373E+03 E0= -.74117373E+03 EK= 0.49818E+01 SP= 0.00E+00 SK= 0.00E+00
2199 T= 383. E= -.73594500E+03 F= -.74123733E+03 E0= -.74123733E+03 EK= 0.52923E+01 SP= 0.00E+00 SK= 0.00E+00
2200 T= 368. E= -.73591741E+03 F= -.74101162E+03 E0= -.74101162E+03 EK= 0.50942E+01 SP= 0.00E+00 SK= 0.00E+00
2201 T= 348. E= -.73632165E+03 F= -.74113030E+03 E0= -.74113030E+03 EK= 0.48086E+01 SP= 0.00E+00 SK= 0.00E+00
2202 T= 332. E= -.73657731E+03 F= -.74116600E+03 E0= -.74116600E+03 EK= 0.45887E+01 SP= 0.00E+00 SK= 0.00E+00
2203 T= 361. E= -.73610614E+03 F= -.74110243E+03 E0= -.74110243E+03 EK= 0.49963E+01 SP= 0.00E+00 SK= 0.00E+00
2204 T= 389. E= -.73575570E+03 F= -.74114019E+03 E0= -.74114019E+03 EK= 0.53845E+01 SP= 0.00E+00 SK= 0.00E+00
2205 T= 386. E= -.73564436E+03 F= -.74098033E+03 E0= -.74098033E+03 EK= 0.53360E+01 SP= 0.00E+00 SK= 0.00E+00
2206 T= 385. E= -.73553979E+03 F= -.74087135E+03 E0= -.74087135E+03 EK= 0.53316E+01 SP= 0.00E+00 SK= 0.00E+00
2207 T= 374. E= -.73539121E+03 F= -.74056803E+03 E0= -.74056803E+03 EK= 0.51768E+01 SP= 0.00E+00 SK= 0.00E+00
2208 T= 374. E= -.73536062E+03 F= -.74053779E+03 E0= -.74053779E+03 EK= 0.51772E+01 SP= 0.00E+00 SK= 0.00E+00
2209 T= 387. E= -.73523847E+03 F= -.74059605E+03 E0= -.74059605E+03 EK= 0.53576E+01 SP= 0.00E+00 SK= 0.00E+00
2210 T= 419. E= -.73489191E+03 F= -.74068731E+03 E0= -.74068731E+03 EK= 0.57954E+01 SP= 0.00E+00 SK= 0.00E+00
2211 T= 414. E= -.73462921E+03 F= -.74035367E+03 E0= -.74035367E+03 EK= 0.57245E+01 SP= 0.00E+00 SK= 0.00E+00
2212 T= 403. E= -.73510839E+03 F= -.74068056E+03 E0= -.74068056E+03 EK= 0.55722E+01 SP= 0.00E+00 SK= 0.00E+00
2213 T= 396. E= -.73503155E+03 F= -.74051041E+03 E0= -.74051041E+03 EK= 0.54789E+01 SP= 0.00E+00 SK= 0.00E+00
2214 T= 388. E= -.73485981E+03 F= -.74023213E+03 E0= -.74023213E+03 EK= 0.53723E+01 SP= 0.00E+00 SK= 0.00E+00
2215 T= 379. E= -.73496562E+03 F= -.74020648E+03 E0= -.74020648E+03 EK= 0.52409E+01 SP= 0.00E+00 SK= 0.00E+00
2216 T= 379. E= -.73486365E+03 F= -.74010867E+03 E0= -.74010867E+03 EK= 0.52450E+01 SP= 0.00E+00 SK= 0.00E+00
2217 T= 385. E= -.73459672E+03 F= -.73992031E+03 E0= -.73992031E+03 EK= 0.53236E+01 SP= 0.00E+00 SK= 0.00E+00
2218 T= 409. E= -.73457879E+03 F= -.74023713E+03 E0= -.74023713E+03 EK= 0.56583E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.709733457223E+03 0.31060E+02 -0.78829E+03 5120 0.185E+02
DAV: 2 -0.744330488387E+03 -0.34597E+02 -0.34573E+02 6096 0.340E+01
DAV: 3 -0.744647028173E+03 -0.31654E+00 -0.31647E+00 6016 0.352E+00
DAV: 4 -0.744653922129E+03 -0.68940E-02 -0.68931E-02 6048 0.457E-01 0.140E+01
DAV: 5 -0.740849646618E+03 0.38043E+01 -0.46472E+00 6032 0.611E+00 0.743E+00
DAV: 6 -0.740092770358E+03 0.75688E+00 -0.47256E+00 6000 0.531E+00 0.234E+00
DAV: 7 -0.740140034187E+03 -0.47264E-01 -0.91278E-01 5952 0.226E+00 0.159E+00
DAV: 8 -0.740139612697E+03 0.42149E-03 -0.94134E-02 5888 0.745E-01 0.720E-01
DAV: 9 -0.740136698790E+03 0.29139E-02 -0.18207E-02 5968 0.330E-01 0.309E-01
DAV: 10 -0.740136571321E+03 0.12747E-03 -0.37455E-03 6048 0.192E-01 0.932E-02
DAV: 11 -0.740136633808E+03 -0.62487E-04 -0.22552E-03 5968 0.111E-01 0.668E-02
DAV: 12 -0.740136625761E+03 0.80464E-05 -0.19647E-04 5920 0.310E-02 0.426E-02
DAV: 13 -0.740136623065E+03 0.26956E-05 -0.10011E-04 5696 0.267E-02 0.153E-02
DAV: 14 -0.740136623290E+03 -0.22455E-06 -0.21763E-05 4016 0.141E-02
2219 T= 397. E= -.73464912E+03 F= -.74013662E+03 E0= -.74014059E+03 EK= 0.54875E+01 SP= 0.00E+00 SK= 0.00E+00
2220 T= 388. E= -.73445600E+03 F= -.73982132E+03 E0= -.73982132E+03 EK= 0.53653E+01 SP= 0.00E+00 SK= 0.00E+00
2221 T= 404. E= -.73451186E+03 F= -.74009448E+03 E0= -.74009448E+03 EK= 0.55826E+01 SP= 0.00E+00 SK= 0.00E+00
2222 T= 415. E= -.73426906E+03 F= -.74000921E+03 E0= -.74000921E+03 EK= 0.57401E+01 SP= 0.00E+00 SK= 0.00E+00
2223 T= 431. E= -.73430599E+03 F= -.74026534E+03 E0= -.74026534E+03 EK= 0.59594E+01 SP= 0.00E+00 SK= 0.00E+00
2224 T= 425. E= -.73441337E+03 F= -.74028989E+03 E0= -.74028989E+03 EK= 0.58765E+01 SP= 0.00E+00 SK= 0.00E+00
2225 T= 431. E= -.73436266E+03 F= -.74032721E+03 E0= -.74032721E+03 EK= 0.59646E+01 SP= 0.00E+00 SK= 0.00E+00
2226 T= 431. E= -.73432138E+03 F= -.74028700E+03 E0= -.74028700E+03 EK= 0.59656E+01 SP= 0.00E+00 SK= 0.00E+00
2227 T= 421. E= -.73459947E+03 F= -.74042421E+03 E0= -.74042421E+03 EK= 0.58247E+01 SP= 0.00E+00 SK= 0.00E+00
2228 T= 406. E= -.73440715E+03 F= -.74002010E+03 E0= -.74002010E+03 EK= 0.56129E+01 SP= 0.00E+00 SK= 0.00E+00
2229 T= 440. E= -.73440763E+03 F= -.74049191E+03 E0= -.74049191E+03 EK= 0.60843E+01 SP= 0.00E+00 SK= 0.00E+00
2230 T= 449. E= -.73439729E+03 F= -.74060422E+03 E0= -.74060422E+03 EK= 0.62069E+01 SP= 0.00E+00 SK= 0.00E+00
2231 T= 426. E= -.73457558E+03 F= -.74046960E+03 E0= -.74046960E+03 EK= 0.58940E+01 SP= 0.00E+00 SK= 0.00E+00
2232 T= 427. E= -.73470891E+03 F= -.74061740E+03 E0= -.74061740E+03 EK= 0.59085E+01 SP= 0.00E+00 SK= 0.00E+00
2233 T= 393. E= -.73466960E+03 F= -.74009828E+03 E0= -.74009828E+03 EK= 0.54287E+01 SP= 0.00E+00 SK= 0.00E+00
2234 T= 390. E= -.73476727E+03 F= -.74016427E+03 E0= -.74016427E+03 EK= 0.53970E+01 SP= 0.00E+00 SK= 0.00E+00
2235 T= 392. E= -.73478921E+03 F= -.74021638E+03 E0= -.74021638E+03 EK= 0.54272E+01 SP= 0.00E+00 SK= 0.00E+00
2236 T= 408. E= -.73448319E+03 F= -.74013230E+03 E0= -.74013230E+03 EK= 0.56491E+01 SP= 0.00E+00 SK= 0.00E+00
2237 T= 457. E= -.73425731E+03 F= -.74057836E+03 E0= -.74057836E+03 EK= 0.63211E+01 SP= 0.00E+00 SK= 0.00E+00
2238 T= 435. E= -.73442375E+03 F= -.74044499E+03 E0= -.74044499E+03 EK= 0.60212E+01 SP= 0.00E+00 SK= 0.00E+00
2239 T= 424. E= -.73471520E+03 F= -.74058495E+03 E0= -.74058495E+03 EK= 0.58698E+01 SP= 0.00E+00 SK= 0.00E+00
2240 T= 408. E= -.73510366E+03 F= -.74074071E+03 E0= -.74074071E+03 EK= 0.56370E+01 SP= 0.00E+00 SK= 0.00E+00
2241 T= 390. E= -.73525267E+03 F= -.74064060E+03 E0= -.74064060E+03 EK= 0.53879E+01 SP= 0.00E+00 SK= 0.00E+00
2242 T= 405. E= -.73528685E+03 F= -.74088164E+03 E0= -.74088164E+03 EK= 0.55948E+01 SP= 0.00E+00 SK= 0.00E+00
2243 T= 427. E= -.73500309E+03 F= -.74090831E+03 E0= -.74090831E+03 EK= 0.59052E+01 SP= 0.00E+00 SK= 0.00E+00
2244 T= 469. E= -.73495802E+03 F= -.74144945E+03 E0= -.74144945E+03 EK= 0.64914E+01 SP= 0.00E+00 SK= 0.00E+00
2245 T= 464. E= -.73513620E+03 F= -.74154909E+03 E0= -.74154909E+03 EK= 0.64129E+01 SP= 0.00E+00 SK= 0.00E+00
2246 T= 465. E= -.73538232E+03 F= -.74180807E+03 E0= -.74180807E+03 EK= 0.64257E+01 SP= 0.00E+00 SK= 0.00E+00
2247 T= 461. E= -.73541054E+03 F= -.74178208E+03 E0= -.74178208E+03 EK= 0.63715E+01 SP= 0.00E+00 SK= 0.00E+00
2248 T= 444. E= -.73563989E+03 F= -.74178482E+03 E0= -.74178482E+03 EK= 0.61449E+01 SP= 0.00E+00 SK= 0.00E+00
2249 T= 411. E= -.73577571E+03 F= -.74145927E+03 E0= -.74145927E+03 EK= 0.56836E+01 SP= 0.00E+00 SK= 0.00E+00
2250 T= 380. E= -.73575110E+03 F= -.74101089E+03 E0= -.74101089E+03 EK= 0.52598E+01 SP= 0.00E+00 SK= 0.00E+00
2251 T= 367. E= -.73584916E+03 F= -.74092735E+03 E0= -.74092735E+03 EK= 0.50782E+01 SP= 0.00E+00 SK= 0.00E+00
2252 T= 362. E= -.73568197E+03 F= -.74068890E+03 E0= -.74068890E+03 EK= 0.50069E+01 SP= 0.00E+00 SK= 0.00E+00
2253 T= 358. E= -.73571912E+03 F= -.74066461E+03 E0= -.74066461E+03 EK= 0.49455E+01 SP= 0.00E+00 SK= 0.00E+00
2254 T= 361. E= -.73581267E+03 F= -.74080005E+03 E0= -.74080005E+03 EK= 0.49874E+01 SP= 0.00E+00 SK= 0.00E+00
2255 T= 369. E= -.73560508E+03 F= -.74070717E+03 E0= -.74070717E+03 EK= 0.51021E+01 SP= 0.00E+00 SK= 0.00E+00
2256 T= 398. E= -.73547626E+03 F= -.74097923E+03 E0= -.74097923E+03 EK= 0.55030E+01 SP= 0.00E+00 SK= 0.00E+00
2257 T= 408. E= -.73541265E+03 F= -.74105127E+03 E0= -.74105127E+03 EK= 0.56386E+01 SP= 0.00E+00 SK= 0.00E+00
2258 T= 388. E= -.73549605E+03 F= -.74086921E+03 E0= -.74086921E+03 EK= 0.53732E+01 SP= 0.00E+00 SK= 0.00E+00
2259 T= 375. E= -.73592780E+03 F= -.74111969E+03 E0= -.74111969E+03 EK= 0.51919E+01 SP= 0.00E+00 SK= 0.00E+00
2260 T= 368. E= -.73614606E+03 F= -.74123672E+03 E0= -.74123672E+03 EK= 0.50907E+01 SP= 0.00E+00 SK= 0.00E+00
2261 T= 344. E= -.73634115E+03 F= -.74109502E+03 E0= -.74109502E+03 EK= 0.47539E+01 SP= 0.00E+00 SK= 0.00E+00
2262 T= 347. E= -.73646375E+03 F= -.74125820E+03 E0= -.74125820E+03 EK= 0.47945E+01 SP= 0.00E+00 SK= 0.00E+00
2263 T= 370. E= -.73628833E+03 F= -.74140901E+03 E0= -.74140901E+03 EK= 0.51207E+01 SP= 0.00E+00 SK= 0.00E+00
2264 T= 396. E= -.73602502E+03 F= -.74150110E+03 E0= -.74150110E+03 EK= 0.54761E+01 SP= 0.00E+00 SK= 0.00E+00
2265 T= 372. E= -.73629797E+03 F= -.74143744E+03 E0= -.74143744E+03 EK= 0.51395E+01 SP= 0.00E+00 SK= 0.00E+00
2266 T= 348. E= -.73664677E+03 F= -.74146268E+03 E0= -.74146268E+03 EK= 0.48159E+01 SP= 0.00E+00 SK= 0.00E+00
2267 T= 341. E= -.73644118E+03 F= -.74115678E+03 E0= -.74115678E+03 EK= 0.47156E+01 SP= 0.00E+00 SK= 0.00E+00
2268 T= 354. E= -.73642759E+03 F= -.74132574E+03 E0= -.74132574E+03 EK= 0.48982E+01 SP= 0.00E+00 SK= 0.00E+00
2269 T= 370. E= -.73642215E+03 F= -.74153324E+03 E0= -.74153324E+03 EK= 0.51111E+01 SP= 0.00E+00 SK= 0.00E+00
2270 T= 359. E= -.73648663E+03 F= -.74145407E+03 E0= -.74145407E+03 EK= 0.49674E+01 SP= 0.00E+00 SK= 0.00E+00
2271 T= 342. E= -.73663703E+03 F= -.74137181E+03 E0= -.74137181E+03 EK= 0.47348E+01 SP= 0.00E+00 SK= 0.00E+00
2272 T= 340. E= -.73646967E+03 F= -.74116825E+03 E0= -.74116825E+03 EK= 0.46986E+01 SP= 0.00E+00 SK= 0.00E+00
2273 T= 349. E= -.73659739E+03 F= -.74142117E+03 E0= -.74142117E+03 EK= 0.48238E+01 SP= 0.00E+00 SK= 0.00E+00
2274 T= 359. E= -.73634127E+03 F= -.74131209E+03 E0= -.74131209E+03 EK= 0.49708E+01 SP= 0.00E+00 SK= 0.00E+00
2275 T= 358. E= -.73629064E+03 F= -.74124626E+03 E0= -.74124626E+03 EK= 0.49556E+01 SP= 0.00E+00 SK= 0.00E+00
2276 T= 365. E= -.73615539E+03 F= -.74120274E+03 E0= -.74120274E+03 EK= 0.50473E+01 SP= 0.00E+00 SK= 0.00E+00
2277 T= 388. E= -.73589209E+03 F= -.74125452E+03 E0= -.74125452E+03 EK= 0.53624E+01 SP= 0.00E+00 SK= 0.00E+00
2278 T= 401. E= -.73599727E+03 F= -.74154535E+03 E0= -.74154535E+03 EK= 0.55481E+01 SP= 0.00E+00 SK= 0.00E+00
2279 T= 394. E= -.73601188E+03 F= -.74146438E+03 E0= -.74146438E+03 EK= 0.54525E+01 SP= 0.00E+00 SK= 0.00E+00
2280 T= 393. E= -.73633970E+03 F= -.74177652E+03 E0= -.74177652E+03 EK= 0.54368E+01 SP= 0.00E+00 SK= 0.00E+00
2281 T= 382. E= -.73655748E+03 F= -.74184648E+03 E0= -.74184648E+03 EK= 0.52890E+01 SP= 0.00E+00 SK= 0.00E+00
2282 T= 377. E= -.73639291E+03 F= -.74161303E+03 E0= -.74161303E+03 EK= 0.52201E+01 SP= 0.00E+00 SK= 0.00E+00
2283 T= 390. E= -.73615278E+03 F= -.74154319E+03 E0= -.74154319E+03 EK= 0.53904E+01 SP= 0.00E+00 SK= 0.00E+00
2284 T= 397. E= -.73614960E+03 F= -.74164400E+03 E0= -.74164400E+03 EK= 0.54944E+01 SP= 0.00E+00 SK= 0.00E+00
2285 T= 383. E= -.73622611E+03 F= -.74152801E+03 E0= -.74152801E+03 EK= 0.53019E+01 SP= 0.00E+00 SK= 0.00E+00
2286 T= 392. E= -.73612967E+03 F= -.74155593E+03 E0= -.74155593E+03 EK= 0.54263E+01 SP= 0.00E+00 SK= 0.00E+00
2287 T= 394. E= -.73611274E+03 F= -.74155954E+03 E0= -.74155954E+03 EK= 0.54468E+01 SP= 0.00E+00 SK= 0.00E+00
2288 T= 383. E= -.73624023E+03 F= -.74153883E+03 E0= -.74153883E+03 EK= 0.52986E+01 SP= 0.00E+00 SK= 0.00E+00
2289 T= 385. E= -.73631669E+03 F= -.74163808E+03 E0= -.74163808E+03 EK= 0.53214E+01 SP= 0.00E+00 SK= 0.00E+00
2290 T= 391. E= -.73599828E+03 F= -.74141030E+03 E0= -.74141030E+03 EK= 0.54120E+01 SP= 0.00E+00 SK= 0.00E+00
2291 T= 391. E= -.73586044E+03 F= -.74126451E+03 E0= -.74126451E+03 EK= 0.54041E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.699628549884E+03 0.40508E+02 -0.91235E+03 5120 0.199E+02
DAV: 2 -0.745361662281E+03 -0.45733E+02 -0.45653E+02 5824 0.389E+01
DAV: 3 -0.745919151394E+03 -0.55749E+00 -0.55734E+00 6144 0.456E+00
DAV: 4 -0.745931842472E+03 -0.12691E-01 -0.12690E-01 5984 0.591E-01 0.153E+01
DAV: 5 -0.741987591348E+03 0.39443E+01 -0.46697E+00 6160 0.667E+00 0.823E+00
DAV: 6 -0.741292339444E+03 0.69525E+00 -0.56277E+00 6016 0.574E+00 0.242E+00
DAV: 7 -0.741357312732E+03 -0.64973E-01 -0.12198E+00 5920 0.263E+00 0.174E+00
DAV: 8 -0.741351014186E+03 0.62985E-02 -0.18855E-01 5808 0.858E-01 0.108E+00
DAV: 9 -0.741353163734E+03 -0.21495E-02 -0.72544E-02 5936 0.629E-01 0.602E-01
DAV: 10 -0.741348743155E+03 0.44206E-02 -0.28854E-02 5920 0.469E-01 0.153E-01
DAV: 11 -0.741348839337E+03 -0.96182E-04 -0.65226E-03 6016 0.190E-01 0.785E-02
DAV: 12 -0.741348882130E+03 -0.42793E-04 -0.14570E-03 5872 0.746E-02 0.601E-02
DAV: 13 -0.741348868748E+03 0.13383E-04 -0.17329E-04 6016 0.320E-02 0.317E-02
DAV: 14 -0.741348878052E+03 -0.93046E-05 -0.10722E-04 6032 0.255E-02 0.168E-02
DAV: 15 -0.741348874672E+03 0.33806E-05 -0.19239E-05 3728 0.150E-02
2292 T= 353. E= -.73646615E+03 F= -.74134887E+03 E0= -.74135725E+03 EK= 0.48827E+01 SP= 0.00E+00 SK= 0.00E+00
2293 T= 350. E= -.73610567E+03 F= -.74095303E+03 E0= -.74095303E+03 EK= 0.48474E+01 SP= 0.00E+00 SK= 0.00E+00
2294 T= 358. E= -.73623461E+03 F= -.74118014E+03 E0= -.74118014E+03 EK= 0.49455E+01 SP= 0.00E+00 SK= 0.00E+00
2295 T= 355. E= -.73610437E+03 F= -.74100779E+03 E0= -.74100779E+03 EK= 0.49034E+01 SP= 0.00E+00 SK= 0.00E+00
2296 T= 379. E= -.73604775E+03 F= -.74128498E+03 E0= -.74128498E+03 EK= 0.52372E+01 SP= 0.00E+00 SK= 0.00E+00
2297 T= 365. E= -.73620057E+03 F= -.74124881E+03 E0= -.74124881E+03 EK= 0.50482E+01 SP= 0.00E+00 SK= 0.00E+00
2298 T= 359. E= -.73627078E+03 F= -.74123523E+03 E0= -.74123523E+03 EK= 0.49645E+01 SP= 0.00E+00 SK= 0.00E+00
2299 T= 374. E= -.73621194E+03 F= -.74138259E+03 E0= -.74138259E+03 EK= 0.51706E+01 SP= 0.00E+00 SK= 0.00E+00
2300 T= 393. E= -.73595418E+03 F= -.74138399E+03 E0= -.74138399E+03 EK= 0.54298E+01 SP= 0.00E+00 SK= 0.00E+00
2301 T= 426. E= -.73561852E+03 F= -.74150477E+03 E0= -.74150477E+03 EK= 0.58863E+01 SP= 0.00E+00 SK= 0.00E+00
2302 T= 420. E= -.73535123E+03 F= -.74115458E+03 E0= -.74115458E+03 EK= 0.58033E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724888338308E+03 0.16461E+02 -0.50540E+03 5120 0.150E+02
DAV: 2 -0.744131747230E+03 -0.19243E+02 -0.19237E+02 6016 0.256E+01
DAV: 3 -0.744305776978E+03 -0.17403E+00 -0.17400E+00 6016 0.259E+00
DAV: 4 -0.744309980557E+03 -0.42036E-02 -0.42030E-02 6016 0.348E-01 0.122E+01
DAV: 5 -0.741492788139E+03 0.28172E+01 -0.34479E+00 6144 0.559E+00 0.637E+00
DAV: 6 -0.740962720024E+03 0.53007E+00 -0.38613E+00 6016 0.481E+00 0.186E+00
DAV: 7 -0.740998415669E+03 -0.35696E-01 -0.71807E-01 5936 0.206E+00 0.156E+00
DAV: 8 -0.741001120219E+03 -0.27045E-02 -0.73514E-02 5920 0.606E-01 0.759E-01
DAV: 9 -0.740999767270E+03 0.13529E-02 -0.15146E-02 5856 0.319E-01 0.401E-01
DAV: 10 -0.740999026028E+03 0.74124E-03 -0.53749E-03 6272 0.243E-01 0.987E-02
DAV: 11 -0.740999074603E+03 -0.48575E-04 -0.24534E-03 5936 0.112E-01 0.479E-02
DAV: 12 -0.740999086196E+03 -0.11593E-04 -0.21842E-04 5984 0.308E-02 0.309E-02
DAV: 13 -0.740999083458E+03 0.27380E-05 -0.51946E-05 5360 0.217E-02
2303 T= 393. E= -.73556816E+03 F= -.74099908E+03 E0= -.74100295E+03 EK= 0.54309E+01 SP= 0.00E+00 SK= 0.00E+00
2304 T= 380. E= -.73557911E+03 F= -.74083064E+03 E0= -.74083064E+03 EK= 0.52515E+01 SP= 0.00E+00 SK= 0.00E+00
2305 T= 376. E= -.73534081E+03 F= -.74054422E+03 E0= -.74054422E+03 EK= 0.52034E+01 SP= 0.00E+00 SK= 0.00E+00
2306 T= 382. E= -.73517528E+03 F= -.74045312E+03 E0= -.74045312E+03 EK= 0.52778E+01 SP= 0.00E+00 SK= 0.00E+00
2307 T= 386. E= -.73496670E+03 F= -.74030144E+03 E0= -.74030144E+03 EK= 0.53347E+01 SP= 0.00E+00 SK= 0.00E+00
2308 T= 379. E= -.73468348E+03 F= -.73992789E+03 E0= -.73992789E+03 EK= 0.52444E+01 SP= 0.00E+00 SK= 0.00E+00
2309 T= 385. E= -.73479310E+03 F= -.74011578E+03 E0= -.74011578E+03 EK= 0.53227E+01 SP= 0.00E+00 SK= 0.00E+00
2310 T= 392. E= -.73493704E+03 F= -.74035425E+03 E0= -.74035425E+03 EK= 0.54172E+01 SP= 0.00E+00 SK= 0.00E+00
2311 T= 381. E= -.73501850E+03 F= -.74028944E+03 E0= -.74028944E+03 EK= 0.52709E+01 SP= 0.00E+00 SK= 0.00E+00
2312 T= 388. E= -.73519314E+03 F= -.74055397E+03 E0= -.74055397E+03 EK= 0.53608E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727383143965E+03 0.13616E+02 -0.44708E+03 5120 0.141E+02
DAV: 2 -0.743624805404E+03 -0.16242E+02 -0.16233E+02 6032 0.238E+01
DAV: 3 -0.743775889723E+03 -0.15108E+00 -0.15105E+00 6000 0.240E+00
DAV: 4 -0.743779578516E+03 -0.36888E-02 -0.36883E-02 6032 0.325E-01 0.116E+01
DAV: 5 -0.741262978119E+03 0.25166E+01 -0.32304E+00 6048 0.492E+00 0.624E+00
DAV: 6 -0.740746351194E+03 0.51663E+00 -0.34119E+00 5984 0.468E+00 0.174E+00
DAV: 7 -0.740779593267E+03 -0.33242E-01 -0.69020E-01 5968 0.188E+00 0.148E+00
DAV: 8 -0.740777764003E+03 0.18293E-02 -0.54866E-02 6000 0.508E-01 0.777E-01
DAV: 9 -0.740774699363E+03 0.30646E-02 -0.12781E-02 6016 0.309E-01 0.348E-01
DAV: 10 -0.740773717140E+03 0.98222E-03 -0.34727E-03 6096 0.224E-01 0.114E-01
DAV: 11 -0.740773736101E+03 -0.18961E-04 -0.36035E-03 6000 0.156E-01 0.753E-02
DAV: 12 -0.740773706635E+03 0.29465E-04 -0.39732E-04 5904 0.488E-02 0.487E-02
DAV: 13 -0.740773684875E+03 0.21760E-04 -0.77340E-05 6032 0.244E-02 0.224E-02
DAV: 14 -0.740773676273E+03 0.86027E-05 -0.49570E-05 5200 0.312E-02
2313 T= 407. E= -.73514348E+03 F= -.74077368E+03 E0= -.74077775E+03 EK= 0.56302E+01 SP= 0.00E+00 SK= 0.00E+00
2314 T= 407. E= -.73477934E+03 F= -.74040523E+03 E0= -.74040523E+03 EK= 0.56259E+01 SP= 0.00E+00 SK= 0.00E+00
2315 T= 401. E= -.73510211E+03 F= -.74065386E+03 E0= -.74065386E+03 EK= 0.55518E+01 SP= 0.00E+00 SK= 0.00E+00
2316 T= 390. E= -.73495131E+03 F= -.74035102E+03 E0= -.74035102E+03 EK= 0.53997E+01 SP= 0.00E+00 SK= 0.00E+00
2317 T= 387. E= -.73494206E+03 F= -.74029081E+03 E0= -.74029081E+03 EK= 0.53487E+01 SP= 0.00E+00 SK= 0.00E+00
2318 T= 372. E= -.73518568E+03 F= -.74033523E+03 E0= -.74033523E+03 EK= 0.51495E+01 SP= 0.00E+00 SK= 0.00E+00
2319 T= 377. E= -.73543773E+03 F= -.74065325E+03 E0= -.74065325E+03 EK= 0.52155E+01 SP= 0.00E+00 SK= 0.00E+00
2320 T= 388. E= -.73552427E+03 F= -.74089318E+03 E0= -.74089318E+03 EK= 0.53689E+01 SP= 0.00E+00 SK= 0.00E+00
2321 T= 410. E= -.73545248E+03 F= -.74112407E+03 E0= -.74112407E+03 EK= 0.56716E+01 SP= 0.00E+00 SK= 0.00E+00
2322 T= 385. E= -.73569765E+03 F= -.74102600E+03 E0= -.74102600E+03 EK= 0.53283E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727102640064E+03 0.13671E+02 -0.45709E+03 5120 0.142E+02
DAV: 2 -0.743743722367E+03 -0.16641E+02 -0.16634E+02 6016 0.238E+01
DAV: 3 -0.743898540753E+03 -0.15482E+00 -0.15479E+00 6016 0.243E+00
DAV: 4 -0.743902417152E+03 -0.38764E-02 -0.38760E-02 6016 0.328E-01 0.115E+01
DAV: 5 -0.741347794694E+03 0.25546E+01 -0.27699E+00 6112 0.507E+00 0.621E+00
DAV: 6 -0.740733754976E+03 0.61404E+00 -0.37269E+00 6016 0.531E+00 0.166E+00
DAV: 7 -0.740784394365E+03 -0.50639E-01 -0.96530E-01 6016 0.216E+00 0.162E+00
DAV: 8 -0.740777018751E+03 0.73756E-02 -0.14738E-01 5824 0.591E-01 0.116E+00
DAV: 9 -0.740772702667E+03 0.43161E-02 -0.37919E-02 5952 0.447E-01 0.626E-01
DAV: 10 -0.740768062218E+03 0.46404E-02 -0.19316E-02 6016 0.404E-01 0.205E-01
DAV: 11 -0.740767638266E+03 0.42395E-03 -0.57624E-03 6016 0.253E-01 0.974E-02
DAV: 12 -0.740767799866E+03 -0.16160E-03 -0.27152E-03 5968 0.112E-01 0.781E-02
DAV: 13 -0.740767731574E+03 0.68292E-04 -0.27886E-04 6048 0.399E-02 0.389E-02
DAV: 14 -0.740767720704E+03 0.10870E-04 -0.15161E-04 6016 0.307E-02 0.230E-02
DAV: 15 -0.740767707862E+03 0.12842E-04 -0.28134E-05 4608 0.292E-02 0.126E-02
DAV: 16 -0.740767710537E+03 -0.26753E-05 -0.58708E-05 5072 0.177E-02
2323 T= 358. E= -.73581485E+03 F= -.74076771E+03 E0= -.74077583E+03 EK= 0.49529E+01 SP= 0.00E+00 SK= 0.00E+00
2324 T= 346. E= -.73586348E+03 F= -.74064554E+03 E0= -.74064554E+03 EK= 0.47821E+01 SP= 0.00E+00 SK= 0.00E+00
2325 T= 347. E= -.73577958E+03 F= -.74057357E+03 E0= -.74057357E+03 EK= 0.47940E+01 SP= 0.00E+00 SK= 0.00E+00
2326 T= 354. E= -.73531038E+03 F= -.74021340E+03 E0= -.74021340E+03 EK= 0.49030E+01 SP= 0.00E+00 SK= 0.00E+00
2327 T= 336. E= -.73550988E+03 F= -.74015796E+03 E0= -.74015796E+03 EK= 0.46481E+01 SP= 0.00E+00 SK= 0.00E+00
2328 T= 334. E= -.73557921E+03 F= -.74019326E+03 E0= -.74019326E+03 EK= 0.46141E+01 SP= 0.00E+00 SK= 0.00E+00
2329 T= 357. E= -.73549574E+03 F= -.74043764E+03 E0= -.74043764E+03 EK= 0.49419E+01 SP= 0.00E+00 SK= 0.00E+00
2330 T= 373. E= -.73579302E+03 F= -.74094938E+03 E0= -.74094938E+03 EK= 0.51564E+01 SP= 0.00E+00 SK= 0.00E+00
2331 T= 353. E= -.73606370E+03 F= -.74094794E+03 E0= -.74094794E+03 EK= 0.48842E+01 SP= 0.00E+00 SK= 0.00E+00
2332 T= 358. E= -.73651511E+03 F= -.74146349E+03 E0= -.74146349E+03 EK= 0.49484E+01 SP= 0.00E+00 SK= 0.00E+00
2333 T= 366. E= -.73636262E+03 F= -.74142441E+03 E0= -.74142441E+03 EK= 0.50618E+01 SP= 0.00E+00 SK= 0.00E+00
2334 T= 367. E= -.73623376E+03 F= -.74131004E+03 E0= -.74131004E+03 EK= 0.50763E+01 SP= 0.00E+00 SK= 0.00E+00
2335 T= 366. E= -.73640211E+03 F= -.74146453E+03 E0= -.74146453E+03 EK= 0.50624E+01 SP= 0.00E+00 SK= 0.00E+00
2336 T= 333. E= -.73663551E+03 F= -.74124371E+03 E0= -.74124371E+03 EK= 0.46082E+01 SP= 0.00E+00 SK= 0.00E+00
2337 T= 321. E= -.73670611E+03 F= -.74115179E+03 E0= -.74115179E+03 EK= 0.44457E+01 SP= 0.00E+00 SK= 0.00E+00
2338 T= 347. E= -.73675760E+03 F= -.74155246E+03 E0= -.74155246E+03 EK= 0.47949E+01 SP= 0.00E+00 SK= 0.00E+00
2339 T= 364. E= -.73652424E+03 F= -.74156529E+03 E0= -.74156529E+03 EK= 0.50411E+01 SP= 0.00E+00 SK= 0.00E+00
2340 T= 392. E= -.73664715E+03 F= -.74206892E+03 E0= -.74206892E+03 EK= 0.54218E+01 SP= 0.00E+00 SK= 0.00E+00
2341 T= 386. E= -.73666636E+03 F= -.74199949E+03 E0= -.74199949E+03 EK= 0.53331E+01 SP= 0.00E+00 SK= 0.00E+00
2342 T= 362. E= -.73669908E+03 F= -.74171165E+03 E0= -.74171165E+03 EK= 0.50126E+01 SP= 0.00E+00 SK= 0.00E+00
2343 T= 354. E= -.73709387E+03 F= -.74198631E+03 E0= -.74198631E+03 EK= 0.48924E+01 SP= 0.00E+00 SK= 0.00E+00
2344 T= 325. E= -.73695258E+03 F= -.74144840E+03 E0= -.74144840E+03 EK= 0.44958E+01 SP= 0.00E+00 SK= 0.00E+00
2345 T= 341. E= -.73661459E+03 F= -.74133438E+03 E0= -.74133438E+03 EK= 0.47198E+01 SP= 0.00E+00 SK= 0.00E+00
2346 T= 354. E= -.73635789E+03 F= -.74125700E+03 E0= -.74125700E+03 EK= 0.48991E+01 SP= 0.00E+00 SK= 0.00E+00
2347 T= 351. E= -.73608804E+03 F= -.74093726E+03 E0= -.74093726E+03 EK= 0.48492E+01 SP= 0.00E+00 SK= 0.00E+00
2348 T= 346. E= -.73625032E+03 F= -.74103100E+03 E0= -.74103100E+03 EK= 0.47807E+01 SP= 0.00E+00 SK= 0.00E+00
2349 T= 334. E= -.73633114E+03 F= -.74095441E+03 E0= -.74095441E+03 EK= 0.46233E+01 SP= 0.00E+00 SK= 0.00E+00
2350 T= 358. E= -.73634176E+03 F= -.74129480E+03 E0= -.74129480E+03 EK= 0.49530E+01 SP= 0.00E+00 SK= 0.00E+00
2351 T= 389. E= -.73654225E+03 F= -.74192837E+03 E0= -.74192837E+03 EK= 0.53861E+01 SP= 0.00E+00 SK= 0.00E+00
2352 T= 369. E= -.73675210E+03 F= -.74185095E+03 E0= -.74185095E+03 EK= 0.50988E+01 SP= 0.00E+00 SK= 0.00E+00
2353 T= 355. E= -.73711803E+03 F= -.74203208E+03 E0= -.74203208E+03 EK= 0.49140E+01 SP= 0.00E+00 SK= 0.00E+00
2354 T= 356. E= -.73719735E+03 F= -.74212151E+03 E0= -.74212151E+03 EK= 0.49242E+01 SP= 0.00E+00 SK= 0.00E+00
2355 T= 374. E= -.73683643E+03 F= -.74201579E+03 E0= -.74201579E+03 EK= 0.51794E+01 SP= 0.00E+00 SK= 0.00E+00
2356 T= 392. E= -.73654589E+03 F= -.74197255E+03 E0= -.74197255E+03 EK= 0.54267E+01 SP= 0.00E+00 SK= 0.00E+00
2357 T= 412. E= -.73648921E+03 F= -.74218623E+03 E0= -.74218623E+03 EK= 0.56970E+01 SP= 0.00E+00 SK= 0.00E+00
2358 T= 414. E= -.73628743E+03 F= -.74201189E+03 E0= -.74201189E+03 EK= 0.57245E+01 SP= 0.00E+00 SK= 0.00E+00
2359 T= 418. E= -.73621593E+03 F= -.74199856E+03 E0= -.74199856E+03 EK= 0.57826E+01 SP= 0.00E+00 SK= 0.00E+00
2360 T= 403. E= -.73624396E+03 F= -.74181311E+03 E0= -.74181311E+03 EK= 0.55692E+01 SP= 0.00E+00 SK= 0.00E+00
2361 T= 384. E= -.73623740E+03 F= -.74155366E+03 E0= -.74155366E+03 EK= 0.53163E+01 SP= 0.00E+00 SK= 0.00E+00
2362 T= 362. E= -.73641784E+03 F= -.74141881E+03 E0= -.74141881E+03 EK= 0.50010E+01 SP= 0.00E+00 SK= 0.00E+00
2363 T= 346. E= -.73665878E+03 F= -.74144912E+03 E0= -.74144912E+03 EK= 0.47903E+01 SP= 0.00E+00 SK= 0.00E+00
2364 T= 343. E= -.73654693E+03 F= -.74129319E+03 E0= -.74129319E+03 EK= 0.47463E+01 SP= 0.00E+00 SK= 0.00E+00
2365 T= 351. E= -.73652819E+03 F= -.74138098E+03 E0= -.74138098E+03 EK= 0.48528E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.700758389252E+03 0.40009E+02 -0.92566E+03 5120 0.202E+02
DAV: 2 -0.746004338490E+03 -0.45246E+02 -0.45159E+02 6048 0.396E+01
DAV: 3 -0.746428281121E+03 -0.42394E+00 -0.42385E+00 6016 0.411E+00
DAV: 4 -0.746436369736E+03 -0.80886E-02 -0.80876E-02 5920 0.517E-01 0.152E+01
DAV: 5 -0.742362890121E+03 0.40735E+01 -0.52121E+00 5856 0.594E+00 0.800E+00
DAV: 6 -0.741561306287E+03 0.80158E+00 -0.44685E+00 6016 0.517E+00 0.249E+00
DAV: 7 -0.741617537915E+03 -0.56232E-01 -0.85152E-01 5952 0.208E+00 0.168E+00
DAV: 8 -0.741616507927E+03 0.10300E-02 -0.79158E-02 5952 0.647E-01 0.774E-01
DAV: 9 -0.741613816084E+03 0.26918E-02 -0.17453E-02 6016 0.331E-01 0.277E-01
DAV: 10 -0.741613792495E+03 0.23589E-04 -0.34164E-03 6064 0.180E-01 0.856E-02
DAV: 11 -0.741613836320E+03 -0.43824E-04 -0.14074E-03 5920 0.893E-02 0.578E-02
DAV: 12 -0.741613831126E+03 0.51938E-05 -0.14049E-04 6016 0.284E-02 0.302E-02
DAV: 13 -0.741613829732E+03 0.13939E-05 -0.56019E-05 5744 0.225E-02
2366 T= 360. E= -.73663582E+03 F= -.74161383E+03 E0= -.74161771E+03 EK= 0.49780E+01 SP= 0.00E+00 SK= 0.00E+00
2367 T= 382. E= -.73623185E+03 F= -.74151334E+03 E0= -.74151334E+03 EK= 0.52815E+01 SP= 0.00E+00 SK= 0.00E+00
2368 T= 374. E= -.73634892E+03 F= -.74151891E+03 E0= -.74151891E+03 EK= 0.51700E+01 SP= 0.00E+00 SK= 0.00E+00
2369 T= 357. E= -.73634264E+03 F= -.74127754E+03 E0= -.74127754E+03 EK= 0.49349E+01 SP= 0.00E+00 SK= 0.00E+00
2370 T= 353. E= -.73628149E+03 F= -.74117035E+03 E0= -.74117035E+03 EK= 0.48889E+01 SP= 0.00E+00 SK= 0.00E+00
2371 T= 349. E= -.73608043E+03 F= -.74091285E+03 E0= -.74091285E+03 EK= 0.48324E+01 SP= 0.00E+00 SK= 0.00E+00
2372 T= 350. E= -.73575715E+03 F= -.74060375E+03 E0= -.74060375E+03 EK= 0.48466E+01 SP= 0.00E+00 SK= 0.00E+00
2373 T= 357. E= -.73558747E+03 F= -.74052651E+03 E0= -.74052651E+03 EK= 0.49390E+01 SP= 0.00E+00 SK= 0.00E+00
2374 T= 352. E= -.73579767E+03 F= -.74065973E+03 E0= -.74065973E+03 EK= 0.48621E+01 SP= 0.00E+00 SK= 0.00E+00
2375 T= 370. E= -.73576277E+03 F= -.74087451E+03 E0= -.74087451E+03 EK= 0.51117E+01 SP= 0.00E+00 SK= 0.00E+00
2376 T= 408. E= -.73561821E+03 F= -.74126419E+03 E0= -.74126419E+03 EK= 0.56460E+01 SP= 0.00E+00 SK= 0.00E+00
2377 T= 435. E= -.73572082E+03 F= -.74174190E+03 E0= -.74174190E+03 EK= 0.60211E+01 SP= 0.00E+00 SK= 0.00E+00
2378 T= 436. E= -.73578850E+03 F= -.74182448E+03 E0= -.74182448E+03 EK= 0.60360E+01 SP= 0.00E+00 SK= 0.00E+00
2379 T= 424. E= -.73589720E+03 F= -.74175750E+03 E0= -.74175750E+03 EK= 0.58603E+01 SP= 0.00E+00 SK= 0.00E+00
2380 T= 420. E= -.73574197E+03 F= -.74154974E+03 E0= -.74154974E+03 EK= 0.58078E+01 SP= 0.00E+00 SK= 0.00E+00
2381 T= 421. E= -.73568749E+03 F= -.74151321E+03 E0= -.74151321E+03 EK= 0.58257E+01 SP= 0.00E+00 SK= 0.00E+00
2382 T= 403. E= -.73563477E+03 F= -.74120709E+03 E0= -.74120709E+03 EK= 0.55723E+01 SP= 0.00E+00 SK= 0.00E+00
2383 T= 410. E= -.73533362E+03 F= -.74100676E+03 E0= -.74100676E+03 EK= 0.56731E+01 SP= 0.00E+00 SK= 0.00E+00
2384 T= 402. E= -.73534013E+03 F= -.74089370E+03 E0= -.74089370E+03 EK= 0.55536E+01 SP= 0.00E+00 SK= 0.00E+00
2385 T= 403. E= -.73554373E+03 F= -.74111508E+03 E0= -.74111508E+03 EK= 0.55713E+01 SP= 0.00E+00 SK= 0.00E+00
2386 T= 393. E= -.73569879E+03 F= -.74113357E+03 E0= -.74113357E+03 EK= 0.54348E+01 SP= 0.00E+00 SK= 0.00E+00
2387 T= 395. E= -.73557857E+03 F= -.74103779E+03 E0= -.74103779E+03 EK= 0.54592E+01 SP= 0.00E+00 SK= 0.00E+00
2388 T= 427. E= -.73538987E+03 F= -.74129676E+03 E0= -.74129676E+03 EK= 0.59069E+01 SP= 0.00E+00 SK= 0.00E+00
2389 T= 443. E= -.73525453E+03 F= -.74138364E+03 E0= -.74138364E+03 EK= 0.61291E+01 SP= 0.00E+00 SK= 0.00E+00
2390 T= 457. E= -.73503984E+03 F= -.74136535E+03 E0= -.74136535E+03 EK= 0.63255E+01 SP= 0.00E+00 SK= 0.00E+00
2391 T= 436. E= -.73510014E+03 F= -.74112803E+03 E0= -.74112803E+03 EK= 0.60279E+01 SP= 0.00E+00 SK= 0.00E+00
2392 T= 416. E= -.73523261E+03 F= -.74098880E+03 E0= -.74098880E+03 EK= 0.57562E+01 SP= 0.00E+00 SK= 0.00E+00
2393 T= 371. E= -.73528664E+03 F= -.74041674E+03 E0= -.74041674E+03 EK= 0.51301E+01 SP= 0.00E+00 SK= 0.00E+00
2394 T= 342. E= -.73559651E+03 F= -.74032857E+03 E0= -.74032857E+03 EK= 0.47321E+01 SP= 0.00E+00 SK= 0.00E+00
2395 T= 355. E= -.73541868E+03 F= -.74033337E+03 E0= -.74033337E+03 EK= 0.49147E+01 SP= 0.00E+00 SK= 0.00E+00
2396 T= 365. E= -.73512787E+03 F= -.74017225E+03 E0= -.74017225E+03 EK= 0.50444E+01 SP= 0.00E+00 SK= 0.00E+00
2397 T= 369. E= -.73533790E+03 F= -.74044752E+03 E0= -.74044752E+03 EK= 0.51096E+01 SP= 0.00E+00 SK= 0.00E+00
2398 T= 377. E= -.73524540E+03 F= -.74045853E+03 E0= -.74045853E+03 EK= 0.52131E+01 SP= 0.00E+00 SK= 0.00E+00
2399 T= 385. E= -.73517062E+03 F= -.74050239E+03 E0= -.74050239E+03 EK= 0.53318E+01 SP= 0.00E+00 SK= 0.00E+00
2400 T= 403. E= -.73500335E+03 F= -.74057224E+03 E0= -.74057224E+03 EK= 0.55689E+01 SP= 0.00E+00 SK= 0.00E+00
2401 T= 412. E= -.73523882E+03 F= -.74094236E+03 E0= -.74094236E+03 EK= 0.57035E+01 SP= 0.00E+00 SK= 0.00E+00
2402 T= 408. E= -.73544829E+03 F= -.74109647E+03 E0= -.74109647E+03 EK= 0.56482E+01 SP= 0.00E+00 SK= 0.00E+00
2403 T= 390. E= -.73571406E+03 F= -.74110753E+03 E0= -.74110753E+03 EK= 0.53935E+01 SP= 0.00E+00 SK= 0.00E+00
2404 T= 381. E= -.73585871E+03 F= -.74112611E+03 E0= -.74112611E+03 EK= 0.52674E+01 SP= 0.00E+00 SK= 0.00E+00
2405 T= 360. E= -.73595250E+03 F= -.74093552E+03 E0= -.74093552E+03 EK= 0.49830E+01 SP= 0.00E+00 SK= 0.00E+00
2406 T= 361. E= -.73595465E+03 F= -.74094624E+03 E0= -.74094624E+03 EK= 0.49916E+01 SP= 0.00E+00 SK= 0.00E+00
2407 T= 380. E= -.73570946E+03 F= -.74096951E+03 E0= -.74096951E+03 EK= 0.52601E+01 SP= 0.00E+00 SK= 0.00E+00
2408 T= 408. E= -.73554173E+03 F= -.74118710E+03 E0= -.74118710E+03 EK= 0.56454E+01 SP= 0.00E+00 SK= 0.00E+00
2409 T= 406. E= -.73561872E+03 F= -.74122977E+03 E0= -.74122977E+03 EK= 0.56110E+01 SP= 0.00E+00 SK= 0.00E+00
2410 T= 389. E= -.73581309E+03 F= -.74119470E+03 E0= -.74119470E+03 EK= 0.53816E+01 SP= 0.00E+00 SK= 0.00E+00
2411 T= 394. E= -.73562676E+03 F= -.74107898E+03 E0= -.74107898E+03 EK= 0.54522E+01 SP= 0.00E+00 SK= 0.00E+00
2412 T= 417. E= -.73533547E+03 F= -.74110288E+03 E0= -.74110288E+03 EK= 0.57674E+01 SP= 0.00E+00 SK= 0.00E+00
2413 T= 438. E= -.73518433E+03 F= -.74124264E+03 E0= -.74124264E+03 EK= 0.60583E+01 SP= 0.00E+00 SK= 0.00E+00
2414 T= 451. E= -.73495596E+03 F= -.74119055E+03 E0= -.74119055E+03 EK= 0.62346E+01 SP= 0.00E+00 SK= 0.00E+00
2415 T= 446. E= -.73512785E+03 F= -.74129267E+03 E0= -.74129267E+03 EK= 0.61648E+01 SP= 0.00E+00 SK= 0.00E+00
2416 T= 429. E= -.73526742E+03 F= -.74119816E+03 E0= -.74119816E+03 EK= 0.59307E+01 SP= 0.00E+00 SK= 0.00E+00
2417 T= 417. E= -.73534614E+03 F= -.74111802E+03 E0= -.74111802E+03 EK= 0.57719E+01 SP= 0.00E+00 SK= 0.00E+00
2418 T= 424. E= -.73515783E+03 F= -.74102388E+03 E0= -.74102388E+03 EK= 0.58661E+01 SP= 0.00E+00 SK= 0.00E+00
2419 T= 405. E= -.73499134E+03 F= -.74058995E+03 E0= -.74058995E+03 EK= 0.55986E+01 SP= 0.00E+00 SK= 0.00E+00
2420 T= 404. E= -.73502337E+03 F= -.74061587E+03 E0= -.74061587E+03 EK= 0.55925E+01 SP= 0.00E+00 SK= 0.00E+00
2421 T= 424. E= -.73479190E+03 F= -.74065227E+03 E0= -.74065227E+03 EK= 0.58604E+01 SP= 0.00E+00 SK= 0.00E+00
2422 T= 420. E= -.73490166E+03 F= -.74070492E+03 E0= -.74070492E+03 EK= 0.58033E+01 SP= 0.00E+00 SK= 0.00E+00
2423 T= 420. E= -.73513413E+03 F= -.74094441E+03 E0= -.74094441E+03 EK= 0.58103E+01 SP= 0.00E+00 SK= 0.00E+00
2424 T= 406. E= -.73529765E+03 F= -.74091747E+03 E0= -.74091747E+03 EK= 0.56198E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.706348416840E+03 0.35265E+02 -0.86463E+03 5120 0.195E+02
DAV: 2 -0.745382153211E+03 -0.39034E+02 -0.39011E+02 5888 0.361E+01
DAV: 3 -0.745797276813E+03 -0.41512E+00 -0.41504E+00 6064 0.394E+00
DAV: 4 -0.745806560363E+03 -0.92835E-02 -0.92824E-02 6032 0.521E-01 0.147E+01
DAV: 5 -0.741984352231E+03 0.38222E+01 -0.40646E+00 5904 0.577E+00 0.799E+00
DAV: 6 -0.741192349115E+03 0.79200E+00 -0.50584E+00 5936 0.541E+00 0.222E+00
DAV: 7 -0.741247676638E+03 -0.55328E-01 -0.11892E+00 5904 0.236E+00 0.169E+00
DAV: 8 -0.741240673924E+03 0.70027E-02 -0.94507E-02 5808 0.698E-01 0.108E+00
DAV: 9 -0.741248120392E+03 -0.74465E-02 -0.19118E-01 6000 0.725E-01 0.787E-01
DAV: 10 -0.741241348779E+03 0.67716E-02 -0.17944E-02 5952 0.311E-01 0.539E-01
DAV: 11 -0.741237545615E+03 0.38032E-02 -0.57635E-02 6400 0.400E-01 0.227E-01
DAV: 12 -0.741237695260E+03 -0.14965E-03 -0.24547E-02 5952 0.217E-01 0.191E-01
DAV: 13 -0.741237105794E+03 0.58947E-03 -0.52825E-03 5872 0.898E-02 0.442E-02
DAV: 14 -0.741237114095E+03 -0.83007E-05 -0.17459E-04 5872 0.277E-02 0.329E-02
DAV: 15 -0.741237115288E+03 -0.11932E-05 -0.60681E-05 5728 0.198E-02
2425 T= 397. E= -.73573986E+03 F= -.74123712E+03 E0= -.74124523E+03 EK= 0.54973E+01 SP= 0.00E+00 SK= 0.00E+00
2426 T= 395. E= -.73523585E+03 F= -.74069329E+03 E0= -.74069329E+03 EK= 0.54574E+01 SP= 0.00E+00 SK= 0.00E+00
2427 T= 371. E= -.73544903E+03 F= -.74058427E+03 E0= -.74058427E+03 EK= 0.51352E+01 SP= 0.00E+00 SK= 0.00E+00
2428 T= 367. E= -.73545081E+03 F= -.74053211E+03 E0= -.74053211E+03 EK= 0.50813E+01 SP= 0.00E+00 SK= 0.00E+00
2429 T= 384. E= -.73521924E+03 F= -.74053677E+03 E0= -.74053677E+03 EK= 0.53175E+01 SP= 0.00E+00 SK= 0.00E+00
2430 T= 398. E= -.73510936E+03 F= -.74060740E+03 E0= -.74060740E+03 EK= 0.54980E+01 SP= 0.00E+00 SK= 0.00E+00
2431 T= 386. E= -.73506245E+03 F= -.74040051E+03 E0= -.74040051E+03 EK= 0.53381E+01 SP= 0.00E+00 SK= 0.00E+00
2432 T= 387. E= -.73496433E+03 F= -.74031247E+03 E0= -.74031247E+03 EK= 0.53481E+01 SP= 0.00E+00 SK= 0.00E+00
2433 T= 379. E= -.73477465E+03 F= -.74001237E+03 E0= -.74001237E+03 EK= 0.52377E+01 SP= 0.00E+00 SK= 0.00E+00
2434 T= 387. E= -.73450810E+03 F= -.73985924E+03 E0= -.73985924E+03 EK= 0.53511E+01 SP= 0.00E+00 SK= 0.00E+00
2435 T= 407. E= -.73429370E+03 F= -.73992506E+03 E0= -.73992506E+03 EK= 0.56314E+01 SP= 0.00E+00 SK= 0.00E+00
2436 T= 391. E= -.73437376E+03 F= -.73977993E+03 E0= -.73977993E+03 EK= 0.54062E+01 SP= 0.00E+00 SK= 0.00E+00
2437 T= 387. E= -.73452028E+03 F= -.73987815E+03 E0= -.73987815E+03 EK= 0.53579E+01 SP= 0.00E+00 SK= 0.00E+00
2438 T= 387. E= -.73439388E+03 F= -.73974811E+03 E0= -.73974811E+03 EK= 0.53542E+01 SP= 0.00E+00 SK= 0.00E+00
2439 T= 388. E= -.73443793E+03 F= -.73979864E+03 E0= -.73979864E+03 EK= 0.53607E+01 SP= 0.00E+00 SK= 0.00E+00
2440 T= 399. E= -.73440613E+03 F= -.73992161E+03 E0= -.73992161E+03 EK= 0.55155E+01 SP= 0.00E+00 SK= 0.00E+00
2441 T= 404. E= -.73433076E+03 F= -.73991552E+03 E0= -.73991552E+03 EK= 0.55848E+01 SP= 0.00E+00 SK= 0.00E+00
2442 T= 409. E= -.73441399E+03 F= -.74007407E+03 E0= -.74007407E+03 EK= 0.56601E+01 SP= 0.00E+00 SK= 0.00E+00
2443 T= 425. E= -.73442398E+03 F= -.74030441E+03 E0= -.74030441E+03 EK= 0.58804E+01 SP= 0.00E+00 SK= 0.00E+00
2444 T= 427. E= -.73445120E+03 F= -.74035446E+03 E0= -.74035446E+03 EK= 0.59033E+01 SP= 0.00E+00 SK= 0.00E+00
2445 T= 431. E= -.73463680E+03 F= -.74060170E+03 E0= -.74060170E+03 EK= 0.59649E+01 SP= 0.00E+00 SK= 0.00E+00
2446 T= 418. E= -.73484224E+03 F= -.74062739E+03 E0= -.74062739E+03 EK= 0.57851E+01 SP= 0.00E+00 SK= 0.00E+00
2447 T= 391. E= -.73503430E+03 F= -.74043891E+03 E0= -.74043891E+03 EK= 0.54046E+01 SP= 0.00E+00 SK= 0.00E+00
2448 T= 383. E= -.73489659E+03 F= -.74019363E+03 E0= -.74019363E+03 EK= 0.52970E+01 SP= 0.00E+00 SK= 0.00E+00
2449 T= 401. E= -.73473224E+03 F= -.74028245E+03 E0= -.74028245E+03 EK= 0.55502E+01 SP= 0.00E+00 SK= 0.00E+00
2450 T= 410. E= -.73488347E+03 F= -.74056099E+03 E0= -.74056099E+03 EK= 0.56775E+01 SP= 0.00E+00 SK= 0.00E+00
2451 T= 411. E= -.73496355E+03 F= -.74064792E+03 E0= -.74064792E+03 EK= 0.56844E+01 SP= 0.00E+00 SK= 0.00E+00
2452 T= 431. E= -.73518095E+03 F= -.74113641E+03 E0= -.74113641E+03 EK= 0.59555E+01 SP= 0.00E+00 SK= 0.00E+00
2453 T= 437. E= -.73530284E+03 F= -.74135053E+03 E0= -.74135053E+03 EK= 0.60477E+01 SP= 0.00E+00 SK= 0.00E+00
2454 T= 431. E= -.73536811E+03 F= -.74133411E+03 E0= -.74133411E+03 EK= 0.59660E+01 SP= 0.00E+00 SK= 0.00E+00
2455 T= 427. E= -.73539437E+03 F= -.74129573E+03 E0= -.74129573E+03 EK= 0.59014E+01 SP= 0.00E+00 SK= 0.00E+00
2456 T= 411. E= -.73532875E+03 F= -.74100976E+03 E0= -.74100976E+03 EK= 0.56810E+01 SP= 0.00E+00 SK= 0.00E+00
2457 T= 403. E= -.73552929E+03 F= -.74109858E+03 E0= -.74109858E+03 EK= 0.55693E+01 SP= 0.00E+00 SK= 0.00E+00
2458 T= 391. E= -.73565237E+03 F= -.74105963E+03 E0= -.74105963E+03 EK= 0.54073E+01 SP= 0.00E+00 SK= 0.00E+00
2459 T= 391. E= -.73544463E+03 F= -.74084839E+03 E0= -.74084839E+03 EK= 0.54038E+01 SP= 0.00E+00 SK= 0.00E+00
2460 T= 384. E= -.73552465E+03 F= -.74083850E+03 E0= -.74083850E+03 EK= 0.53139E+01 SP= 0.00E+00 SK= 0.00E+00
2461 T= 389. E= -.73540602E+03 F= -.74078528E+03 E0= -.74078528E+03 EK= 0.53793E+01 SP= 0.00E+00 SK= 0.00E+00
2462 T= 406. E= -.73530231E+03 F= -.74091638E+03 E0= -.74091638E+03 EK= 0.56141E+01 SP= 0.00E+00 SK= 0.00E+00
2463 T= 427. E= -.73566422E+03 F= -.74157266E+03 E0= -.74157266E+03 EK= 0.59084E+01 SP= 0.00E+00 SK= 0.00E+00
2464 T= 442. E= -.73577767E+03 F= -.74188675E+03 E0= -.74188675E+03 EK= 0.61091E+01 SP= 0.00E+00 SK= 0.00E+00
2465 T= 420. E= -.73588093E+03 F= -.74169183E+03 E0= -.74169183E+03 EK= 0.58109E+01 SP= 0.00E+00 SK= 0.00E+00
2466 T= 400. E= -.73616300E+03 F= -.74170074E+03 E0= -.74170074E+03 EK= 0.55377E+01 SP= 0.00E+00 SK= 0.00E+00
2467 T= 371. E= -.73626885E+03 F= -.74139962E+03 E0= -.74139962E+03 EK= 0.51308E+01 SP= 0.00E+00 SK= 0.00E+00
2468 T= 355. E= -.73617487E+03 F= -.74108123E+03 E0= -.74108123E+03 EK= 0.49064E+01 SP= 0.00E+00 SK= 0.00E+00
2469 T= 353. E= -.73596186E+03 F= -.74084633E+03 E0= -.74084633E+03 EK= 0.48845E+01 SP= 0.00E+00 SK= 0.00E+00
2470 T= 373. E= -.73562338E+03 F= -.74078866E+03 E0= -.74078866E+03 EK= 0.51653E+01 SP= 0.00E+00 SK= 0.00E+00
2471 T= 388. E= -.73547976E+03 F= -.74085266E+03 E0= -.74085266E+03 EK= 0.53729E+01 SP= 0.00E+00 SK= 0.00E+00
2472 T= 380. E= -.73569893E+03 F= -.74095650E+03 E0= -.74095650E+03 EK= 0.52576E+01 SP= 0.00E+00 SK= 0.00E+00
2473 T= 375. E= -.73590388E+03 F= -.74108735E+03 E0= -.74108735E+03 EK= 0.51835E+01 SP= 0.00E+00 SK= 0.00E+00
2474 T= 396. E= -.73575404E+03 F= -.74123406E+03 E0= -.74123406E+03 EK= 0.54800E+01 SP= 0.00E+00 SK= 0.00E+00
2475 T= 413. E= -.73567105E+03 F= -.74138254E+03 E0= -.74138254E+03 EK= 0.57115E+01 SP= 0.00E+00 SK= 0.00E+00
2476 T= 388. E= -.73596526E+03 F= -.74132714E+03 E0= -.74132714E+03 EK= 0.53619E+01 SP= 0.00E+00 SK= 0.00E+00
2477 T= 376. E= -.73605061E+03 F= -.74124871E+03 E0= -.74124871E+03 EK= 0.51981E+01 SP= 0.00E+00 SK= 0.00E+00
2478 T= 371. E= -.73602763E+03 F= -.74115317E+03 E0= -.74115317E+03 EK= 0.51255E+01 SP= 0.00E+00 SK= 0.00E+00
2479 T= 391. E= -.73588965E+03 F= -.74130267E+03 E0= -.74130267E+03 EK= 0.54130E+01 SP= 0.00E+00 SK= 0.00E+00
2480 T= 409. E= -.73564907E+03 F= -.74131022E+03 E0= -.74131022E+03 EK= 0.56612E+01 SP= 0.00E+00 SK= 0.00E+00
2481 T= 399. E= -.73575057E+03 F= -.74127315E+03 E0= -.74127315E+03 EK= 0.55226E+01 SP= 0.00E+00 SK= 0.00E+00
2482 T= 395. E= -.73578769E+03 F= -.74124830E+03 E0= -.74124830E+03 EK= 0.54606E+01 SP= 0.00E+00 SK= 0.00E+00
2483 T= 372. E= -.73578252E+03 F= -.74092851E+03 E0= -.74092851E+03 EK= 0.51460E+01 SP= 0.00E+00 SK= 0.00E+00
2484 T= 366. E= -.73562110E+03 F= -.74067690E+03 E0= -.74067690E+03 EK= 0.50558E+01 SP= 0.00E+00 SK= 0.00E+00
2485 T= 354. E= -.73550024E+03 F= -.74040199E+03 E0= -.74040199E+03 EK= 0.49018E+01 SP= 0.00E+00 SK= 0.00E+00
2486 T= 317. E= -.73565526E+03 F= -.74004519E+03 E0= -.74004519E+03 EK= 0.43899E+01 SP= 0.00E+00 SK= 0.00E+00
2487 T= 338. E= -.73544154E+03 F= -.74011010E+03 E0= -.74011010E+03 EK= 0.46686E+01 SP= 0.00E+00 SK= 0.00E+00
2488 T= 356. E= -.73525774E+03 F= -.74018060E+03 E0= -.74018060E+03 EK= 0.49229E+01 SP= 0.00E+00 SK= 0.00E+00
2489 T= 352. E= -.73540834E+03 F= -.74027691E+03 E0= -.74027691E+03 EK= 0.48686E+01 SP= 0.00E+00 SK= 0.00E+00
2490 T= 366. E= -.73528676E+03 F= -.74034261E+03 E0= -.74034261E+03 EK= 0.50558E+01 SP= 0.00E+00 SK= 0.00E+00
2491 T= 386. E= -.73499289E+03 F= -.74033823E+03 E0= -.74033823E+03 EK= 0.53453E+01 SP= 0.00E+00 SK= 0.00E+00
2492 T= 390. E= -.73499195E+03 F= -.74038693E+03 E0= -.74038693E+03 EK= 0.53950E+01 SP= 0.00E+00 SK= 0.00E+00
2493 T= 403. E= -.73479356E+03 F= -.74036388E+03 E0= -.74036388E+03 EK= 0.55703E+01 SP= 0.00E+00 SK= 0.00E+00
2494 T= 397. E= -.73485595E+03 F= -.74034342E+03 E0= -.74034342E+03 EK= 0.54875E+01 SP= 0.00E+00 SK= 0.00E+00
2495 T= 385. E= -.73481093E+03 F= -.74014267E+03 E0= -.74014267E+03 EK= 0.53317E+01 SP= 0.00E+00 SK= 0.00E+00
2496 T= 393. E= -.73501580E+03 F= -.74045347E+03 E0= -.74045347E+03 EK= 0.54377E+01 SP= 0.00E+00 SK= 0.00E+00
2497 T= 405. E= -.73520301E+03 F= -.74080562E+03 E0= -.74080562E+03 EK= 0.56026E+01 SP= 0.00E+00 SK= 0.00E+00
2498 T= 415. E= -.73518604E+03 F= -.74092740E+03 E0= -.74092740E+03 EK= 0.57414E+01 SP= 0.00E+00 SK= 0.00E+00
2499 T= 419. E= -.73528760E+03 F= -.74108774E+03 E0= -.74108774E+03 EK= 0.58001E+01 SP= 0.00E+00 SK= 0.00E+00
2500 T= 416. E= -.73537622E+03 F= -.74113209E+03 E0= -.74113209E+03 EK= 0.57559E+01 SP= 0.00E+00 SK= 0.00E+00
2501 T= 394. E= -.73570383E+03 F= -.74115099E+03 E0= -.74115099E+03 EK= 0.54472E+01 SP= 0.00E+00 SK= 0.00E+00
2502 T= 388. E= -.73582600E+03 F= -.74119140E+03 E0= -.74119140E+03 EK= 0.53654E+01 SP= 0.00E+00 SK= 0.00E+00
2503 T= 401. E= -.73571015E+03 F= -.74124988E+03 E0= -.74124988E+03 EK= 0.55397E+01 SP= 0.00E+00 SK= 0.00E+00
2504 T= 403. E= -.73553933E+03 F= -.74110877E+03 E0= -.74110877E+03 EK= 0.55694E+01 SP= 0.00E+00 SK= 0.00E+00
2505 T= 415. E= -.73532642E+03 F= -.74106504E+03 E0= -.74106504E+03 EK= 0.57386E+01 SP= 0.00E+00 SK= 0.00E+00
2506 T= 426. E= -.73489071E+03 F= -.74077810E+03 E0= -.74077810E+03 EK= 0.58874E+01 SP= 0.00E+00 SK= 0.00E+00
2507 T= 412. E= -.73486832E+03 F= -.74056107E+03 E0= -.74056107E+03 EK= 0.56927E+01 SP= 0.00E+00 SK= 0.00E+00
2508 T= 409. E= -.73503883E+03 F= -.74070195E+03 E0= -.74070195E+03 EK= 0.56631E+01 SP= 0.00E+00 SK= 0.00E+00
2509 T= 402. E= -.73515203E+03 F= -.74071713E+03 E0= -.74071713E+03 EK= 0.55651E+01 SP= 0.00E+00 SK= 0.00E+00
2510 T= 374. E= -.73547914E+03 F= -.74065001E+03 E0= -.74065001E+03 EK= 0.51709E+01 SP= 0.00E+00 SK= 0.00E+00
2511 T= 372. E= -.73562350E+03 F= -.74076384E+03 E0= -.74076384E+03 EK= 0.51403E+01 SP= 0.00E+00 SK= 0.00E+00
2512 T= 391. E= -.73549438E+03 F= -.74090764E+03 E0= -.74090764E+03 EK= 0.54133E+01 SP= 0.00E+00 SK= 0.00E+00
2513 T= 369. E= -.73570995E+03 F= -.74081316E+03 E0= -.74081316E+03 EK= 0.51032E+01 SP= 0.00E+00 SK= 0.00E+00
2514 T= 351. E= -.73590310E+03 F= -.74075659E+03 E0= -.74075659E+03 EK= 0.48535E+01 SP= 0.00E+00 SK= 0.00E+00
2515 T= 365. E= -.73553775E+03 F= -.74057928E+03 E0= -.74057928E+03 EK= 0.50415E+01 SP= 0.00E+00 SK= 0.00E+00
2516 T= 372. E= -.73529015E+03 F= -.74043113E+03 E0= -.74043113E+03 EK= 0.51410E+01 SP= 0.00E+00 SK= 0.00E+00
2517 T= 373. E= -.73523806E+03 F= -.74040347E+03 E0= -.74040347E+03 EK= 0.51654E+01 SP= 0.00E+00 SK= 0.00E+00
2518 T= 397. E= -.73504343E+03 F= -.74053765E+03 E0= -.74053765E+03 EK= 0.54942E+01 SP= 0.00E+00 SK= 0.00E+00
2519 T= 408. E= -.73501437E+03 F= -.74065130E+03 E0= -.74065130E+03 EK= 0.56369E+01 SP= 0.00E+00 SK= 0.00E+00
2520 T= 424. E= -.73501690E+03 F= -.74087918E+03 E0= -.74087918E+03 EK= 0.58623E+01 SP= 0.00E+00 SK= 0.00E+00
2521 T= 430. E= -.73479380E+03 F= -.74073711E+03 E0= -.74073711E+03 EK= 0.59433E+01 SP= 0.00E+00 SK= 0.00E+00
2522 T= 430. E= -.73462488E+03 F= -.74057525E+03 E0= -.74057525E+03 EK= 0.59504E+01 SP= 0.00E+00 SK= 0.00E+00
2523 T= 418. E= -.73463635E+03 F= -.74042175E+03 E0= -.74042175E+03 EK= 0.57854E+01 SP= 0.00E+00 SK= 0.00E+00
2524 T= 403. E= -.73472618E+03 F= -.74030445E+03 E0= -.74030445E+03 EK= 0.55783E+01 SP= 0.00E+00 SK= 0.00E+00
2525 T= 426. E= -.73439956E+03 F= -.74029465E+03 E0= -.74029465E+03 EK= 0.58951E+01 SP= 0.00E+00 SK= 0.00E+00
2526 T= 451. E= -.73420880E+03 F= -.74044969E+03 E0= -.74044969E+03 EK= 0.62409E+01 SP= 0.00E+00 SK= 0.00E+00
2527 T= 458. E= -.73405002E+03 F= -.74038928E+03 E0= -.74038928E+03 EK= 0.63393E+01 SP= 0.00E+00 SK= 0.00E+00
2528 T= 461. E= -.73417326E+03 F= -.74054395E+03 E0= -.74054395E+03 EK= 0.63707E+01 SP= 0.00E+00 SK= 0.00E+00
2529 T= 427. E= -.73443550E+03 F= -.74034302E+03 E0= -.74034302E+03 EK= 0.59075E+01 SP= 0.00E+00 SK= 0.00E+00
2530 T= 418. E= -.73434225E+03 F= -.74012069E+03 E0= -.74012069E+03 EK= 0.57784E+01 SP= 0.00E+00 SK= 0.00E+00
2531 T= 407. E= -.73443026E+03 F= -.74005384E+03 E0= -.74005384E+03 EK= 0.56236E+01 SP= 0.00E+00 SK= 0.00E+00
2532 T= 389. E= -.73442752E+03 F= -.73980634E+03 E0= -.73980634E+03 EK= 0.53788E+01 SP= 0.00E+00 SK= 0.00E+00
2533 T= 414. E= -.73413679E+03 F= -.73986579E+03 E0= -.73986579E+03 EK= 0.57290E+01 SP= 0.00E+00 SK= 0.00E+00
2534 T= 455. E= -.73390660E+03 F= -.74019750E+03 E0= -.74019750E+03 EK= 0.62909E+01 SP= 0.00E+00 SK= 0.00E+00
2535 T= 469. E= -.73361540E+03 F= -.74010195E+03 E0= -.74010195E+03 EK= 0.64866E+01 SP= 0.00E+00 SK= 0.00E+00
2536 T= 493. E= -.73368156E+03 F= -.74050157E+03 E0= -.74050157E+03 EK= 0.68200E+01 SP= 0.00E+00 SK= 0.00E+00
2537 T= 490. E= -.73390653E+03 F= -.74068484E+03 E0= -.74068484E+03 EK= 0.67783E+01 SP= 0.00E+00 SK= 0.00E+00
2538 T= 456. E= -.73402336E+03 F= -.74032430E+03 E0= -.74032430E+03 EK= 0.63009E+01 SP= 0.00E+00 SK= 0.00E+00
2539 T= 446. E= -.73416360E+03 F= -.74032994E+03 E0= -.74032994E+03 EK= 0.61663E+01 SP= 0.00E+00 SK= 0.00E+00
2540 T= 440. E= -.73424110E+03 F= -.74032617E+03 E0= -.74032617E+03 EK= 0.60851E+01 SP= 0.00E+00 SK= 0.00E+00
2541 T= 440. E= -.73424529E+03 F= -.74032399E+03 E0= -.74032399E+03 EK= 0.60787E+01 SP= 0.00E+00 SK= 0.00E+00
2542 T= 452. E= -.73435269E+03 F= -.74060447E+03 E0= -.74060447E+03 EK= 0.62518E+01 SP= 0.00E+00 SK= 0.00E+00
2543 T= 461. E= -.73455788E+03 F= -.74094028E+03 E0= -.74094028E+03 EK= 0.63824E+01 SP= 0.00E+00 SK= 0.00E+00
2544 T= 463. E= -.73439095E+03 F= -.74079498E+03 E0= -.74079498E+03 EK= 0.64040E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.696295810117E+03 0.44941E+02 -0.10175E+04 5120 0.211E+02
DAV: 2 -0.745825920323E+03 -0.49530E+02 -0.49498E+02 5936 0.407E+01
DAV: 3 -0.746345404884E+03 -0.51948E+00 -0.51936E+00 5936 0.444E+00
DAV: 4 -0.746357665377E+03 -0.12260E-01 -0.12259E-01 6048 0.596E-01 0.163E+01
DAV: 5 -0.741782463885E+03 0.45752E+01 -0.57688E+00 5968 0.668E+00 0.862E+00
DAV: 6 -0.740876146469E+03 0.90632E+00 -0.51442E+00 5872 0.580E+00 0.276E+00
DAV: 7 -0.740931433839E+03 -0.55287E-01 -0.10363E+00 5872 0.233E+00 0.180E+00
DAV: 8 -0.740929136706E+03 0.22971E-02 -0.10406E-01 6032 0.749E-01 0.842E-01
DAV: 9 -0.740926827268E+03 0.23094E-02 -0.21683E-02 5872 0.348E-01 0.329E-01
DAV: 10 -0.740926761108E+03 0.66160E-04 -0.35393E-03 6032 0.194E-01 0.930E-02
DAV: 11 -0.740926838866E+03 -0.77758E-04 -0.19599E-03 5952 0.107E-01 0.631E-02
DAV: 12 -0.740926834309E+03 0.45566E-05 -0.20016E-04 6000 0.329E-02 0.342E-02
DAV: 13 -0.740926832728E+03 0.15807E-05 -0.73338E-05 5824 0.230E-02
2545 T= 444. E= -.73479260E+03 F= -.74092683E+03 E0= -.74093080E+03 EK= 0.61342E+01 SP= 0.00E+00 SK= 0.00E+00
2546 T= 404. E= -.73501281E+03 F= -.74059675E+03 E0= -.74059675E+03 EK= 0.55839E+01 SP= 0.00E+00 SK= 0.00E+00
2547 T= 418. E= -.73482031E+03 F= -.74060707E+03 E0= -.74060707E+03 EK= 0.57868E+01 SP= 0.00E+00 SK= 0.00E+00
2548 T= 436. E= -.73480879E+03 F= -.74083878E+03 E0= -.74083878E+03 EK= 0.60300E+01 SP= 0.00E+00 SK= 0.00E+00
2549 T= 443. E= -.73483275E+03 F= -.74095475E+03 E0= -.74095475E+03 EK= 0.61220E+01 SP= 0.00E+00 SK= 0.00E+00
2550 T= 425. E= -.73520479E+03 F= -.74108632E+03 E0= -.74108632E+03 EK= 0.58815E+01 SP= 0.00E+00 SK= 0.00E+00
2551 T= 392. E= -.73565032E+03 F= -.74107681E+03 E0= -.74107681E+03 EK= 0.54265E+01 SP= 0.00E+00 SK= 0.00E+00
2552 T= 393. E= -.73558891E+03 F= -.74102323E+03 E0= -.74102323E+03 EK= 0.54343E+01 SP= 0.00E+00 SK= 0.00E+00
2553 T= 403. E= -.73566219E+03 F= -.74123109E+03 E0= -.74123109E+03 EK= 0.55689E+01 SP= 0.00E+00 SK= 0.00E+00
2554 T= 402. E= -.73586329E+03 F= -.74141940E+03 E0= -.74141940E+03 EK= 0.55561E+01 SP= 0.00E+00 SK= 0.00E+00
2555 T= 395. E= -.73575608E+03 F= -.74122396E+03 E0= -.74122396E+03 EK= 0.54679E+01 SP= 0.00E+00 SK= 0.00E+00
2556 T= 377. E= -.73593998E+03 F= -.74114841E+03 E0= -.74114841E+03 EK= 0.52084E+01 SP= 0.00E+00 SK= 0.00E+00
2557 T= 358. E= -.73597452E+03 F= -.74092403E+03 E0= -.74092403E+03 EK= 0.49495E+01 SP= 0.00E+00 SK= 0.00E+00
2558 T= 359. E= -.73580276E+03 F= -.74077444E+03 E0= -.74077444E+03 EK= 0.49717E+01 SP= 0.00E+00 SK= 0.00E+00
2559 T= 370. E= -.73577982E+03 F= -.74089172E+03 E0= -.74089172E+03 EK= 0.51119E+01 SP= 0.00E+00 SK= 0.00E+00
2560 T= 398. E= -.73540494E+03 F= -.74091360E+03 E0= -.74091360E+03 EK= 0.55087E+01 SP= 0.00E+00 SK= 0.00E+00
2561 T= 433. E= -.73511209E+03 F= -.74110029E+03 E0= -.74110029E+03 EK= 0.59882E+01 SP= 0.00E+00 SK= 0.00E+00
2562 T= 441. E= -.73515640E+03 F= -.74126242E+03 E0= -.74126242E+03 EK= 0.61060E+01 SP= 0.00E+00 SK= 0.00E+00
2563 T= 417. E= -.73508594E+03 F= -.74084701E+03 E0= -.74084701E+03 EK= 0.57611E+01 SP= 0.00E+00 SK= 0.00E+00
2564 T= 418. E= -.73497479E+03 F= -.74075786E+03 E0= -.74075786E+03 EK= 0.57831E+01 SP= 0.00E+00 SK= 0.00E+00
2565 T= 425. E= -.73498431E+03 F= -.74085594E+03 E0= -.74085594E+03 EK= 0.58716E+01 SP= 0.00E+00 SK= 0.00E+00
2566 T= 406. E= -.73511183E+03 F= -.74072655E+03 E0= -.74072655E+03 EK= 0.56147E+01 SP= 0.00E+00 SK= 0.00E+00
2567 T= 419. E= -.73548885E+03 F= -.74127746E+03 E0= -.74127746E+03 EK= 0.57886E+01 SP= 0.00E+00 SK= 0.00E+00
2568 T= 420. E= -.73546055E+03 F= -.74126756E+03 E0= -.74126756E+03 EK= 0.58070E+01 SP= 0.00E+00 SK= 0.00E+00
2569 T= 416. E= -.73528646E+03 F= -.74103733E+03 E0= -.74103733E+03 EK= 0.57509E+01 SP= 0.00E+00 SK= 0.00E+00
2570 T= 411. E= -.73528701E+03 F= -.74097709E+03 E0= -.74097709E+03 EK= 0.56901E+01 SP= 0.00E+00 SK= 0.00E+00
2571 T= 380. E= -.73528524E+03 F= -.74054655E+03 E0= -.74054655E+03 EK= 0.52613E+01 SP= 0.00E+00 SK= 0.00E+00
2572 T= 357. E= -.73549168E+03 F= -.74042457E+03 E0= -.74042457E+03 EK= 0.49329E+01 SP= 0.00E+00 SK= 0.00E+00
2573 T= 343. E= -.73565856E+03 F= -.74040387E+03 E0= -.74040387E+03 EK= 0.47453E+01 SP= 0.00E+00 SK= 0.00E+00
2574 T= 328. E= -.73579480E+03 F= -.74033043E+03 E0= -.74033043E+03 EK= 0.45356E+01 SP= 0.00E+00 SK= 0.00E+00
2575 T= 342. E= -.73565878E+03 F= -.74038625E+03 E0= -.74038625E+03 EK= 0.47275E+01 SP= 0.00E+00 SK= 0.00E+00
2576 T= 375. E= -.73553939E+03 F= -.74073126E+03 E0= -.74073126E+03 EK= 0.51919E+01 SP= 0.00E+00 SK= 0.00E+00
2577 T= 412. E= -.73546766E+03 F= -.74116110E+03 E0= -.74116110E+03 EK= 0.56934E+01 SP= 0.00E+00 SK= 0.00E+00
2578 T= 452. E= -.73516424E+03 F= -.74141264E+03 E0= -.74141264E+03 EK= 0.62484E+01 SP= 0.00E+00 SK= 0.00E+00
2579 T= 464. E= -.73506856E+03 F= -.74149041E+03 E0= -.74149041E+03 EK= 0.64219E+01 SP= 0.00E+00 SK= 0.00E+00
2580 T= 452. E= -.73511901E+03 F= -.74137703E+03 E0= -.74137703E+03 EK= 0.62580E+01 SP= 0.00E+00 SK= 0.00E+00
2581 T= 422. E= -.73540476E+03 F= -.74124339E+03 E0= -.74124339E+03 EK= 0.58386E+01 SP= 0.00E+00 SK= 0.00E+00
2582 T= 388. E= -.73577125E+03 F= -.74113868E+03 E0= -.74113868E+03 EK= 0.53674E+01 SP= 0.00E+00 SK= 0.00E+00
2583 T= 377. E= -.73587408E+03 F= -.74108272E+03 E0= -.74108272E+03 EK= 0.52086E+01 SP= 0.00E+00 SK= 0.00E+00
2584 T= 388. E= -.73567590E+03 F= -.74104832E+03 E0= -.74104832E+03 EK= 0.53724E+01 SP= 0.00E+00 SK= 0.00E+00
2585 T= 403. E= -.73548975E+03 F= -.74105788E+03 E0= -.74105788E+03 EK= 0.55681E+01 SP= 0.00E+00 SK= 0.00E+00
2586 T= 409. E= -.73528787E+03 F= -.74094107E+03 E0= -.74094107E+03 EK= 0.56532E+01 SP= 0.00E+00 SK= 0.00E+00
2587 T= 412. E= -.73526860E+03 F= -.74096838E+03 E0= -.74096838E+03 EK= 0.56998E+01 SP= 0.00E+00 SK= 0.00E+00
2588 T= 403. E= -.73526020E+03 F= -.74083891E+03 E0= -.74083891E+03 EK= 0.55787E+01 SP= 0.00E+00 SK= 0.00E+00
2589 T= 405. E= -.73537157E+03 F= -.74096975E+03 E0= -.74096975E+03 EK= 0.55982E+01 SP= 0.00E+00 SK= 0.00E+00
2590 T= 410. E= -.73539965E+03 F= -.74106397E+03 E0= -.74106397E+03 EK= 0.56643E+01 SP= 0.00E+00 SK= 0.00E+00
2591 T= 434. E= -.73518888E+03 F= -.74119594E+03 E0= -.74119594E+03 EK= 0.60071E+01 SP= 0.00E+00 SK= 0.00E+00
2592 T= 423. E= -.73536407E+03 F= -.74121892E+03 E0= -.74121892E+03 EK= 0.58549E+01 SP= 0.00E+00 SK= 0.00E+00
2593 T= 415. E= -.73549966E+03 F= -.74123803E+03 E0= -.74123803E+03 EK= 0.57384E+01 SP= 0.00E+00 SK= 0.00E+00
2594 T= 423. E= -.73536089E+03 F= -.74121401E+03 E0= -.74121401E+03 EK= 0.58531E+01 SP= 0.00E+00 SK= 0.00E+00
2595 T= 430. E= -.73537698E+03 F= -.74132649E+03 E0= -.74132649E+03 EK= 0.59495E+01 SP= 0.00E+00 SK= 0.00E+00
2596 T= 437. E= -.73535017E+03 F= -.74139006E+03 E0= -.74139006E+03 EK= 0.60399E+01 SP= 0.00E+00 SK= 0.00E+00
2597 T= 438. E= -.73548517E+03 F= -.74154811E+03 E0= -.74154811E+03 EK= 0.60629E+01 SP= 0.00E+00 SK= 0.00E+00
2598 T= 412. E= -.73580459E+03 F= -.74150764E+03 E0= -.74150764E+03 EK= 0.57030E+01 SP= 0.00E+00 SK= 0.00E+00
2599 T= 377. E= -.73621386E+03 F= -.74143149E+03 E0= -.74143149E+03 EK= 0.52176E+01 SP= 0.00E+00 SK= 0.00E+00
2600 T= 353. E= -.73652317E+03 F= -.74141151E+03 E0= -.74141151E+03 EK= 0.48883E+01 SP= 0.00E+00 SK= 0.00E+00
2601 T= 351. E= -.73664900E+03 F= -.74150688E+03 E0= -.74150688E+03 EK= 0.48579E+01 SP= 0.00E+00 SK= 0.00E+00
2602 T= 360. E= -.73660594E+03 F= -.74158631E+03 E0= -.74158631E+03 EK= 0.49804E+01 SP= 0.00E+00 SK= 0.00E+00
2603 T= 355. E= -.73649433E+03 F= -.74139855E+03 E0= -.74139855E+03 EK= 0.49042E+01 SP= 0.00E+00 SK= 0.00E+00
2604 T= 333. E= -.73658135E+03 F= -.74118492E+03 E0= -.74118492E+03 EK= 0.46036E+01 SP= 0.00E+00 SK= 0.00E+00
2605 T= 310. E= -.73650852E+03 F= -.74079426E+03 E0= -.74079426E+03 EK= 0.42857E+01 SP= 0.00E+00 SK= 0.00E+00
2606 T= 311. E= -.73628121E+03 F= -.74058364E+03 E0= -.74058364E+03 EK= 0.43024E+01 SP= 0.00E+00 SK= 0.00E+00
2607 T= 336. E= -.73596844E+03 F= -.74061104E+03 E0= -.74061104E+03 EK= 0.46426E+01 SP= 0.00E+00 SK= 0.00E+00
2608 T= 356. E= -.73572098E+03 F= -.74064431E+03 E0= -.74064431E+03 EK= 0.49233E+01 SP= 0.00E+00 SK= 0.00E+00
2609 T= 371. E= -.73570616E+03 F= -.74083268E+03 E0= -.74083268E+03 EK= 0.51265E+01 SP= 0.00E+00 SK= 0.00E+00
2610 T= 388. E= -.73562982E+03 F= -.74100156E+03 E0= -.74100156E+03 EK= 0.53717E+01 SP= 0.00E+00 SK= 0.00E+00
2611 T= 408. E= -.73532504E+03 F= -.74096832E+03 E0= -.74096832E+03 EK= 0.56433E+01 SP= 0.00E+00 SK= 0.00E+00
2612 T= 416. E= -.73514260E+03 F= -.74089753E+03 E0= -.74089753E+03 EK= 0.57549E+01 SP= 0.00E+00 SK= 0.00E+00
2613 T= 414. E= -.73511372E+03 F= -.74084573E+03 E0= -.74084573E+03 EK= 0.57320E+01 SP= 0.00E+00 SK= 0.00E+00
2614 T= 390. E= -.73540387E+03 F= -.74079508E+03 E0= -.74079508E+03 EK= 0.53912E+01 SP= 0.00E+00 SK= 0.00E+00
2615 T= 392. E= -.73535584E+03 F= -.74077583E+03 E0= -.74077583E+03 EK= 0.54200E+01 SP= 0.00E+00 SK= 0.00E+00
2616 T= 396. E= -.73535828E+03 F= -.74084208E+03 E0= -.74084208E+03 EK= 0.54838E+01 SP= 0.00E+00 SK= 0.00E+00
2617 T= 392. E= -.73546224E+03 F= -.74088784E+03 E0= -.74088784E+03 EK= 0.54256E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.701280440841E+03 0.39646E+02 -0.91516E+03 5120 0.201E+02
DAV: 2 -0.746169712191E+03 -0.44889E+02 -0.44831E+02 6224 0.389E+01
DAV: 3 -0.746576322274E+03 -0.40661E+00 -0.40650E+00 6032 0.387E+00
DAV: 4 -0.746582851516E+03 -0.65292E-02 -0.65286E-02 6048 0.461E-01 0.151E+01
DAV: 5 -0.742000294804E+03 0.45826E+01 -0.48556E+00 6144 0.686E+00 0.814E+00
DAV: 6 -0.741034958307E+03 0.96534E+00 -0.66260E+00 6016 0.658E+00 0.241E+00
DAV: 7 -0.741090033377E+03 -0.55075E-01 -0.12520E+00 5888 0.254E+00 0.201E+00
DAV: 8 -0.741084195021E+03 0.58384E-02 -0.14700E-01 5920 0.807E-01 0.120E+00
DAV: 9 -0.741086192598E+03 -0.19976E-02 -0.54720E-02 6000 0.627E-01 0.656E-01
DAV: 10 -0.741080987988E+03 0.52046E-02 -0.31901E-02 5776 0.434E-01 0.256E-01
DAV: 11 -0.741081150206E+03 -0.16222E-03 -0.12535E-02 5888 0.224E-01 0.185E-01
DAV: 12 -0.741080772584E+03 0.37762E-03 -0.28818E-03 5776 0.105E-01 0.675E-02
DAV: 13 -0.741080769515E+03 0.30682E-05 -0.27717E-04 6096 0.401E-02 0.415E-02
DAV: 14 -0.741080766329E+03 0.31864E-05 -0.12178E-04 6000 0.314E-02 0.229E-02
DAV: 15 -0.741080759690E+03 0.66389E-05 -0.31244E-05 4448 0.233E-02
2618 T= 379. E= -.73583945E+03 F= -.74108076E+03 E0= -.74109069E+03 EK= 0.52413E+01 SP= 0.00E+00 SK= 0.00E+00
2619 T= 378. E= -.73545661E+03 F= -.74068981E+03 E0= -.74068981E+03 EK= 0.52332E+01 SP= 0.00E+00 SK= 0.00E+00
2620 T= 393. E= -.73554879E+03 F= -.74098105E+03 E0= -.74098105E+03 EK= 0.54323E+01 SP= 0.00E+00 SK= 0.00E+00
2621 T= 408. E= -.73553448E+03 F= -.74117165E+03 E0= -.74117165E+03 EK= 0.56372E+01 SP= 0.00E+00 SK= 0.00E+00
2622 T= 431. E= -.73547489E+03 F= -.74143103E+03 E0= -.74143103E+03 EK= 0.59561E+01 SP= 0.00E+00 SK= 0.00E+00
2623 T= 439. E= -.73540717E+03 F= -.74148442E+03 E0= -.74148442E+03 EK= 0.60772E+01 SP= 0.00E+00 SK= 0.00E+00
2624 T= 421. E= -.73545964E+03 F= -.74127988E+03 E0= -.74127988E+03 EK= 0.58202E+01 SP= 0.00E+00 SK= 0.00E+00
2625 T= 399. E= -.73552621E+03 F= -.74103909E+03 E0= -.74103909E+03 EK= 0.55129E+01 SP= 0.00E+00 SK= 0.00E+00
2626 T= 387. E= -.73565354E+03 F= -.74100900E+03 E0= -.74100900E+03 EK= 0.53555E+01 SP= 0.00E+00 SK= 0.00E+00
2627 T= 382. E= -.73572192E+03 F= -.74099964E+03 E0= -.74099964E+03 EK= 0.52777E+01 SP= 0.00E+00 SK= 0.00E+00
2628 T= 399. E= -.73563709E+03 F= -.74115968E+03 E0= -.74115968E+03 EK= 0.55226E+01 SP= 0.00E+00 SK= 0.00E+00
2629 T= 408. E= -.73563144E+03 F= -.74127016E+03 E0= -.74127016E+03 EK= 0.56387E+01 SP= 0.00E+00 SK= 0.00E+00
2630 T= 399. E= -.73584150E+03 F= -.74136589E+03 E0= -.74136589E+03 EK= 0.55244E+01 SP= 0.00E+00 SK= 0.00E+00
2631 T= 382. E= -.73621334E+03 F= -.74149381E+03 E0= -.74149381E+03 EK= 0.52805E+01 SP= 0.00E+00 SK= 0.00E+00
2632 T= 359. E= -.73669128E+03 F= -.74165336E+03 E0= -.74165336E+03 EK= 0.49621E+01 SP= 0.00E+00 SK= 0.00E+00
2633 T= 344. E= -.73690029E+03 F= -.74165730E+03 E0= -.74165730E+03 EK= 0.47570E+01 SP= 0.00E+00 SK= 0.00E+00
2634 T= 343. E= -.73699280E+03 F= -.74174041E+03 E0= -.74174041E+03 EK= 0.47476E+01 SP= 0.00E+00 SK= 0.00E+00
2635 T= 356. E= -.73692117E+03 F= -.74184421E+03 E0= -.74184421E+03 EK= 0.49230E+01 SP= 0.00E+00 SK= 0.00E+00
2636 T= 370. E= -.73689572E+03 F= -.74201054E+03 E0= -.74201054E+03 EK= 0.51148E+01 SP= 0.00E+00 SK= 0.00E+00
2637 T= 362. E= -.73696210E+03 F= -.74197497E+03 E0= -.74197497E+03 EK= 0.50129E+01 SP= 0.00E+00 SK= 0.00E+00
2638 T= 375. E= -.73692383E+03 F= -.74211180E+03 E0= -.74211180E+03 EK= 0.51880E+01 SP= 0.00E+00 SK= 0.00E+00
2639 T= 392. E= -.73653500E+03 F= -.74195868E+03 E0= -.74195868E+03 EK= 0.54237E+01 SP= 0.00E+00 SK= 0.00E+00
2640 T= 401. E= -.73628020E+03 F= -.74183043E+03 E0= -.74183043E+03 EK= 0.55502E+01 SP= 0.00E+00 SK= 0.00E+00
2641 T= 393. E= -.73615277E+03 F= -.74158721E+03 E0= -.74158721E+03 EK= 0.54344E+01 SP= 0.00E+00 SK= 0.00E+00
2642 T= 368. E= -.73605506E+03 F= -.74115031E+03 E0= -.74115031E+03 EK= 0.50952E+01 SP= 0.00E+00 SK= 0.00E+00
2643 T= 356. E= -.73603431E+03 F= -.74095297E+03 E0= -.74095297E+03 EK= 0.49187E+01 SP= 0.00E+00 SK= 0.00E+00
2644 T= 385. E= -.73575433E+03 F= -.74107847E+03 E0= -.74107847E+03 EK= 0.53241E+01 SP= 0.00E+00 SK= 0.00E+00
2645 T= 412. E= -.73535316E+03 F= -.74104919E+03 E0= -.74104919E+03 EK= 0.56960E+01 SP= 0.00E+00 SK= 0.00E+00
2646 T= 428. E= -.73511348E+03 F= -.74103762E+03 E0= -.74103762E+03 EK= 0.59241E+01 SP= 0.00E+00 SK= 0.00E+00
2647 T= 418. E= -.73513396E+03 F= -.74091322E+03 E0= -.74091322E+03 EK= 0.57793E+01 SP= 0.00E+00 SK= 0.00E+00
2648 T= 407. E= -.73507746E+03 F= -.74070532E+03 E0= -.74070532E+03 EK= 0.56279E+01 SP= 0.00E+00 SK= 0.00E+00
2649 T= 379. E= -.73504948E+03 F= -.74029527E+03 E0= -.74029527E+03 EK= 0.52458E+01 SP= 0.00E+00 SK= 0.00E+00
2650 T= 372. E= -.73515421E+03 F= -.74030198E+03 E0= -.74030198E+03 EK= 0.51478E+01 SP= 0.00E+00 SK= 0.00E+00
2651 T= 376. E= -.73521773E+03 F= -.74042483E+03 E0= -.74042483E+03 EK= 0.52071E+01 SP= 0.00E+00 SK= 0.00E+00
2652 T= 400. E= -.73526775E+03 F= -.74080070E+03 E0= -.74080070E+03 EK= 0.55329E+01 SP= 0.00E+00 SK= 0.00E+00
2653 T= 421. E= -.73536753E+03 F= -.74119090E+03 E0= -.74119090E+03 EK= 0.58234E+01 SP= 0.00E+00 SK= 0.00E+00
2654 T= 419. E= -.73554481E+03 F= -.74134383E+03 E0= -.74134383E+03 EK= 0.57990E+01 SP= 0.00E+00 SK= 0.00E+00
2655 T= 415. E= -.73576186E+03 F= -.74150405E+03 E0= -.74150405E+03 EK= 0.57422E+01 SP= 0.00E+00 SK= 0.00E+00
2656 T= 390. E= -.73584934E+03 F= -.74124320E+03 E0= -.74124320E+03 EK= 0.53939E+01 SP= 0.00E+00 SK= 0.00E+00
2657 T= 374. E= -.73587306E+03 F= -.74104424E+03 E0= -.74104424E+03 EK= 0.51712E+01 SP= 0.00E+00 SK= 0.00E+00
2658 T= 383. E= -.73577613E+03 F= -.74107007E+03 E0= -.74107007E+03 EK= 0.52939E+01 SP= 0.00E+00 SK= 0.00E+00
2659 T= 404. E= -.73537080E+03 F= -.74095534E+03 E0= -.74095534E+03 EK= 0.55845E+01 SP= 0.00E+00 SK= 0.00E+00
2660 T= 419. E= -.73510204E+03 F= -.74089680E+03 E0= -.74089680E+03 EK= 0.57948E+01 SP= 0.00E+00 SK= 0.00E+00
2661 T= 430. E= -.73505613E+03 F= -.74100195E+03 E0= -.74100195E+03 EK= 0.59458E+01 SP= 0.00E+00 SK= 0.00E+00
2662 T= 411. E= -.73501489E+03 F= -.74069265E+03 E0= -.74069265E+03 EK= 0.56778E+01 SP= 0.00E+00 SK= 0.00E+00
2663 T= 371. E= -.73510692E+03 F= -.74024241E+03 E0= -.74024241E+03 EK= 0.51355E+01 SP= 0.00E+00 SK= 0.00E+00
2664 T= 347. E= -.73543062E+03 F= -.74022729E+03 E0= -.74022729E+03 EK= 0.47967E+01 SP= 0.00E+00 SK= 0.00E+00
2665 T= 358. E= -.73521979E+03 F= -.74017612E+03 E0= -.74017612E+03 EK= 0.49563E+01 SP= 0.00E+00 SK= 0.00E+00
2666 T= 384. E= -.73521379E+03 F= -.74052402E+03 E0= -.74052402E+03 EK= 0.53102E+01 SP= 0.00E+00 SK= 0.00E+00
2667 T= 409. E= -.73534525E+03 F= -.74100283E+03 E0= -.74100283E+03 EK= 0.56576E+01 SP= 0.00E+00 SK= 0.00E+00
2668 T= 400. E= -.73538432E+03 F= -.74091280E+03 E0= -.74091280E+03 EK= 0.55285E+01 SP= 0.00E+00 SK= 0.00E+00
2669 T= 378. E= -.73561009E+03 F= -.74084193E+03 E0= -.74084193E+03 EK= 0.52318E+01 SP= 0.00E+00 SK= 0.00E+00
2670 T= 384. E= -.73559377E+03 F= -.74089934E+03 E0= -.74089934E+03 EK= 0.53056E+01 SP= 0.00E+00 SK= 0.00E+00
2671 T= 362. E= -.73570429E+03 F= -.74070793E+03 E0= -.74070793E+03 EK= 0.50036E+01 SP= 0.00E+00 SK= 0.00E+00
2672 T= 370. E= -.73553379E+03 F= -.74065809E+03 E0= -.74065809E+03 EK= 0.51243E+01 SP= 0.00E+00 SK= 0.00E+00
2673 T= 385. E= -.73552860E+03 F= -.74085141E+03 E0= -.74085141E+03 EK= 0.53228E+01 SP= 0.00E+00 SK= 0.00E+00
2674 T= 381. E= -.73549011E+03 F= -.74075959E+03 E0= -.74075959E+03 EK= 0.52695E+01 SP= 0.00E+00 SK= 0.00E+00
2675 T= 388. E= -.73556131E+03 F= -.74093372E+03 E0= -.74093372E+03 EK= 0.53724E+01 SP= 0.00E+00 SK= 0.00E+00
2676 T= 378. E= -.73569069E+03 F= -.74092082E+03 E0= -.74092082E+03 EK= 0.52301E+01 SP= 0.00E+00 SK= 0.00E+00
2677 T= 391. E= -.73572149E+03 F= -.74112286E+03 E0= -.74112286E+03 EK= 0.54014E+01 SP= 0.00E+00 SK= 0.00E+00
2678 T= 404. E= -.73562603E+03 F= -.74120827E+03 E0= -.74120827E+03 EK= 0.55822E+01 SP= 0.00E+00 SK= 0.00E+00
2679 T= 407. E= -.73579054E+03 F= -.74141866E+03 E0= -.74141866E+03 EK= 0.56281E+01 SP= 0.00E+00 SK= 0.00E+00
2680 T= 405. E= -.73600032E+03 F= -.74160740E+03 E0= -.74160740E+03 EK= 0.56071E+01 SP= 0.00E+00 SK= 0.00E+00
2681 T= 399. E= -.73601892E+03 F= -.74153694E+03 E0= -.74153694E+03 EK= 0.55180E+01 SP= 0.00E+00 SK= 0.00E+00
2682 T= 377. E= -.73634392E+03 F= -.74156308E+03 E0= -.74156308E+03 EK= 0.52192E+01 SP= 0.00E+00 SK= 0.00E+00
2683 T= 361. E= -.73652375E+03 F= -.74151585E+03 E0= -.74151585E+03 EK= 0.49921E+01 SP= 0.00E+00 SK= 0.00E+00
2684 T= 366. E= -.73627628E+03 F= -.74133986E+03 E0= -.74133986E+03 EK= 0.50636E+01 SP= 0.00E+00 SK= 0.00E+00
2685 T= 380. E= -.73610376E+03 F= -.74136635E+03 E0= -.74136635E+03 EK= 0.52626E+01 SP= 0.00E+00 SK= 0.00E+00
2686 T= 370. E= -.73631215E+03 F= -.74142888E+03 E0= -.74142888E+03 EK= 0.51167E+01 SP= 0.00E+00 SK= 0.00E+00
2687 T= 348. E= -.73643445E+03 F= -.74124224E+03 E0= -.74124224E+03 EK= 0.48078E+01 SP= 0.00E+00 SK= 0.00E+00
2688 T= 360. E= -.73640292E+03 F= -.74138016E+03 E0= -.74138016E+03 EK= 0.49772E+01 SP= 0.00E+00 SK= 0.00E+00
2689 T= 353. E= -.73654538E+03 F= -.74142788E+03 E0= -.74142788E+03 EK= 0.48825E+01 SP= 0.00E+00 SK= 0.00E+00
2690 T= 343. E= -.73669031E+03 F= -.74144028E+03 E0= -.74144028E+03 EK= 0.47500E+01 SP= 0.00E+00 SK= 0.00E+00
2691 T= 363. E= -.73678709E+03 F= -.74180409E+03 E0= -.74180409E+03 EK= 0.50170E+01 SP= 0.00E+00 SK= 0.00E+00
2692 T= 373. E= -.73670956E+03 F= -.74186813E+03 E0= -.74186813E+03 EK= 0.51586E+01 SP= 0.00E+00 SK= 0.00E+00
2693 T= 371. E= -.73672647E+03 F= -.74185416E+03 E0= -.74185416E+03 EK= 0.51277E+01 SP= 0.00E+00 SK= 0.00E+00
2694 T= 352. E= -.73695531E+03 F= -.74181900E+03 E0= -.74181900E+03 EK= 0.48637E+01 SP= 0.00E+00 SK= 0.00E+00
2695 T= 335. E= -.73703792E+03 F= -.74166956E+03 E0= -.74166956E+03 EK= 0.46316E+01 SP= 0.00E+00 SK= 0.00E+00
2696 T= 337. E= -.73692383E+03 F= -.74158943E+03 E0= -.74158943E+03 EK= 0.46656E+01 SP= 0.00E+00 SK= 0.00E+00
2697 T= 354. E= -.73666485E+03 F= -.74156553E+03 E0= -.74156553E+03 EK= 0.49007E+01 SP= 0.00E+00 SK= 0.00E+00
2698 T= 352. E= -.73656211E+03 F= -.74143648E+03 E0= -.74143648E+03 EK= 0.48744E+01 SP= 0.00E+00 SK= 0.00E+00
2699 T= 353. E= -.73654764E+03 F= -.74142762E+03 E0= -.74142762E+03 EK= 0.48800E+01 SP= 0.00E+00 SK= 0.00E+00
2700 T= 350. E= -.73649906E+03 F= -.74134432E+03 E0= -.74134432E+03 EK= 0.48453E+01 SP= 0.00E+00 SK= 0.00E+00
2701 T= 346. E= -.73669302E+03 F= -.74147486E+03 E0= -.74147486E+03 EK= 0.47818E+01 SP= 0.00E+00 SK= 0.00E+00
2702 T= 345. E= -.73683137E+03 F= -.74159672E+03 E0= -.74159672E+03 EK= 0.47654E+01 SP= 0.00E+00 SK= 0.00E+00
2703 T= 342. E= -.73693303E+03 F= -.74166499E+03 E0= -.74166499E+03 EK= 0.47320E+01 SP= 0.00E+00 SK= 0.00E+00
2704 T= 336. E= -.73705351E+03 F= -.74170162E+03 E0= -.74170162E+03 EK= 0.46481E+01 SP= 0.00E+00 SK= 0.00E+00
2705 T= 325. E= -.73713832E+03 F= -.74163420E+03 E0= -.74163420E+03 EK= 0.44959E+01 SP= 0.00E+00 SK= 0.00E+00
2706 T= 346. E= -.73698921E+03 F= -.74177366E+03 E0= -.74177366E+03 EK= 0.47845E+01 SP= 0.00E+00 SK= 0.00E+00
2707 T= 375. E= -.73684325E+03 F= -.74202610E+03 E0= -.74202610E+03 EK= 0.51829E+01 SP= 0.00E+00 SK= 0.00E+00
2708 T= 388. E= -.73665672E+03 F= -.74201818E+03 E0= -.74201818E+03 EK= 0.53615E+01 SP= 0.00E+00 SK= 0.00E+00
2709 T= 365. E= -.73673033E+03 F= -.74177886E+03 E0= -.74177886E+03 EK= 0.50485E+01 SP= 0.00E+00 SK= 0.00E+00
2710 T= 331. E= -.73695246E+03 F= -.74152486E+03 E0= -.74152486E+03 EK= 0.45724E+01 SP= 0.00E+00 SK= 0.00E+00
2711 T= 327. E= -.73678544E+03 F= -.74130134E+03 E0= -.74130134E+03 EK= 0.45159E+01 SP= 0.00E+00 SK= 0.00E+00
2712 T= 343. E= -.73656629E+03 F= -.74131040E+03 E0= -.74131040E+03 EK= 0.47441E+01 SP= 0.00E+00 SK= 0.00E+00
2713 T= 357. E= -.73650320E+03 F= -.74144644E+03 E0= -.74144644E+03 EK= 0.49432E+01 SP= 0.00E+00 SK= 0.00E+00
2714 T= 359. E= -.73674885E+03 F= -.74170785E+03 E0= -.74170785E+03 EK= 0.49590E+01 SP= 0.00E+00 SK= 0.00E+00
2715 T= 365. E= -.73670130E+03 F= -.74175138E+03 E0= -.74175138E+03 EK= 0.50501E+01 SP= 0.00E+00 SK= 0.00E+00
2716 T= 388. E= -.73642818E+03 F= -.74179558E+03 E0= -.74179558E+03 EK= 0.53674E+01 SP= 0.00E+00 SK= 0.00E+00
2717 T= 397. E= -.73631098E+03 F= -.74179619E+03 E0= -.74179619E+03 EK= 0.54852E+01 SP= 0.00E+00 SK= 0.00E+00
2718 T= 387. E= -.73611712E+03 F= -.74146702E+03 E0= -.74146702E+03 EK= 0.53499E+01 SP= 0.00E+00 SK= 0.00E+00
2719 T= 388. E= -.73590969E+03 F= -.74128246E+03 E0= -.74128246E+03 EK= 0.53728E+01 SP= 0.00E+00 SK= 0.00E+00
2720 T= 401. E= -.73565557E+03 F= -.74120227E+03 E0= -.74120227E+03 EK= 0.55467E+01 SP= 0.00E+00 SK= 0.00E+00
2721 T= 412. E= -.73552926E+03 F= -.74123372E+03 E0= -.74123372E+03 EK= 0.57045E+01 SP= 0.00E+00 SK= 0.00E+00
2722 T= 394. E= -.73549742E+03 F= -.74095153E+03 E0= -.74095153E+03 EK= 0.54541E+01 SP= 0.00E+00 SK= 0.00E+00
2723 T= 369. E= -.73575339E+03 F= -.74085738E+03 E0= -.74085738E+03 EK= 0.51040E+01 SP= 0.00E+00 SK= 0.00E+00
2724 T= 341. E= -.73598092E+03 F= -.74069794E+03 E0= -.74069794E+03 EK= 0.47170E+01 SP= 0.00E+00 SK= 0.00E+00
2725 T= 329. E= -.73608025E+03 F= -.74063018E+03 E0= -.74063018E+03 EK= 0.45499E+01 SP= 0.00E+00 SK= 0.00E+00
2726 T= 335. E= -.73626897E+03 F= -.74089573E+03 E0= -.74089573E+03 EK= 0.46268E+01 SP= 0.00E+00 SK= 0.00E+00
2727 T= 351. E= -.73635967E+03 F= -.74121230E+03 E0= -.74121230E+03 EK= 0.48526E+01 SP= 0.00E+00 SK= 0.00E+00
2728 T= 368. E= -.73628675E+03 F= -.74138268E+03 E0= -.74138268E+03 EK= 0.50959E+01 SP= 0.00E+00 SK= 0.00E+00
2729 T= 396. E= -.73604505E+03 F= -.74152629E+03 E0= -.74152629E+03 EK= 0.54812E+01 SP= 0.00E+00 SK= 0.00E+00
2730 T= 381. E= -.73609161E+03 F= -.74135773E+03 E0= -.74135773E+03 EK= 0.52661E+01 SP= 0.00E+00 SK= 0.00E+00
2731 T= 369. E= -.73609099E+03 F= -.74119570E+03 E0= -.74119570E+03 EK= 0.51047E+01 SP= 0.00E+00 SK= 0.00E+00
2732 T= 351. E= -.73607909E+03 F= -.74093956E+03 E0= -.74093956E+03 EK= 0.48605E+01 SP= 0.00E+00 SK= 0.00E+00
2733 T= 350. E= -.73604768E+03 F= -.74088455E+03 E0= -.74088455E+03 EK= 0.48369E+01 SP= 0.00E+00 SK= 0.00E+00
2734 T= 352. E= -.73614958E+03 F= -.74101794E+03 E0= -.74101794E+03 EK= 0.48684E+01 SP= 0.00E+00 SK= 0.00E+00
2735 T= 348. E= -.73624833E+03 F= -.74105899E+03 E0= -.74105899E+03 EK= 0.48107E+01 SP= 0.00E+00 SK= 0.00E+00
2736 T= 362. E= -.73620589E+03 F= -.74121501E+03 E0= -.74121501E+03 EK= 0.50091E+01 SP= 0.00E+00 SK= 0.00E+00
2737 T= 369. E= -.73617686E+03 F= -.74128249E+03 E0= -.74128249E+03 EK= 0.51056E+01 SP= 0.00E+00 SK= 0.00E+00
2738 T= 392. E= -.73608498E+03 F= -.74150507E+03 E0= -.74150507E+03 EK= 0.54201E+01 SP= 0.00E+00 SK= 0.00E+00
2739 T= 403. E= -.73576874E+03 F= -.74134775E+03 E0= -.74134775E+03 EK= 0.55790E+01 SP= 0.00E+00 SK= 0.00E+00
2740 T= 399. E= -.73579932E+03 F= -.74131631E+03 E0= -.74131631E+03 EK= 0.55170E+01 SP= 0.00E+00 SK= 0.00E+00
2741 T= 376. E= -.73586449E+03 F= -.74106006E+03 E0= -.74106006E+03 EK= 0.51956E+01 SP= 0.00E+00 SK= 0.00E+00
2742 T= 343. E= -.73599730E+03 F= -.74074329E+03 E0= -.74074329E+03 EK= 0.47460E+01 SP= 0.00E+00 SK= 0.00E+00
2743 T= 364. E= -.73583869E+03 F= -.74087566E+03 E0= -.74087566E+03 EK= 0.50370E+01 SP= 0.00E+00 SK= 0.00E+00
2744 T= 391. E= -.73561421E+03 F= -.74101548E+03 E0= -.74101548E+03 EK= 0.54013E+01 SP= 0.00E+00 SK= 0.00E+00
2745 T= 398. E= -.73572308E+03 F= -.74122333E+03 E0= -.74122333E+03 EK= 0.55002E+01 SP= 0.00E+00 SK= 0.00E+00
2746 T= 375. E= -.73600627E+03 F= -.74118842E+03 E0= -.74118842E+03 EK= 0.51821E+01 SP= 0.00E+00 SK= 0.00E+00
2747 T= 349. E= -.73634554E+03 F= -.74117823E+03 E0= -.74117823E+03 EK= 0.48327E+01 SP= 0.00E+00 SK= 0.00E+00
2748 T= 356. E= -.73629809E+03 F= -.74122213E+03 E0= -.74122213E+03 EK= 0.49240E+01 SP= 0.00E+00 SK= 0.00E+00
2749 T= 373. E= -.73600660E+03 F= -.74116500E+03 E0= -.74116500E+03 EK= 0.51584E+01 SP= 0.00E+00 SK= 0.00E+00
2750 T= 389. E= -.73618260E+03 F= -.74156269E+03 E0= -.74156269E+03 EK= 0.53801E+01 SP= 0.00E+00 SK= 0.00E+00
2751 T= 392. E= -.73601447E+03 F= -.74144088E+03 E0= -.74144088E+03 EK= 0.54264E+01 SP= 0.00E+00 SK= 0.00E+00
2752 T= 389. E= -.73623648E+03 F= -.74161651E+03 E0= -.74161651E+03 EK= 0.53800E+01 SP= 0.00E+00 SK= 0.00E+00
2753 T= 376. E= -.73661752E+03 F= -.74181647E+03 E0= -.74181647E+03 EK= 0.51990E+01 SP= 0.00E+00 SK= 0.00E+00
2754 T= 363. E= -.73680205E+03 F= -.74181725E+03 E0= -.74181725E+03 EK= 0.50152E+01 SP= 0.00E+00 SK= 0.00E+00
2755 T= 348. E= -.73701476E+03 F= -.74182285E+03 E0= -.74182285E+03 EK= 0.48081E+01 SP= 0.00E+00 SK= 0.00E+00
2756 T= 367. E= -.73682767E+03 F= -.74190892E+03 E0= -.74190892E+03 EK= 0.50813E+01 SP= 0.00E+00 SK= 0.00E+00
2757 T= 380. E= -.73671352E+03 F= -.74196621E+03 E0= -.74196621E+03 EK= 0.52527E+01 SP= 0.00E+00 SK= 0.00E+00
2758 T= 362. E= -.73689807E+03 F= -.74190640E+03 E0= -.74190640E+03 EK= 0.50083E+01 SP= 0.00E+00 SK= 0.00E+00
2759 T= 362. E= -.73692013E+03 F= -.74192042E+03 E0= -.74192042E+03 EK= 0.50003E+01 SP= 0.00E+00 SK= 0.00E+00
2760 T= 377. E= -.73659651E+03 F= -.74181179E+03 E0= -.74181179E+03 EK= 0.52153E+01 SP= 0.00E+00 SK= 0.00E+00
2761 T= 391. E= -.73634522E+03 F= -.74174847E+03 E0= -.74174847E+03 EK= 0.54033E+01 SP= 0.00E+00 SK= 0.00E+00
2762 T= 370. E= -.73612404E+03 F= -.74123777E+03 E0= -.74123777E+03 EK= 0.51137E+01 SP= 0.00E+00 SK= 0.00E+00
2763 T= 359. E= -.73601359E+03 F= -.74097639E+03 E0= -.74097639E+03 EK= 0.49628E+01 SP= 0.00E+00 SK= 0.00E+00
2764 T= 344. E= -.73606423E+03 F= -.74082490E+03 E0= -.74082490E+03 EK= 0.47607E+01 SP= 0.00E+00 SK= 0.00E+00
2765 T= 350. E= -.73607097E+03 F= -.74091616E+03 E0= -.74091616E+03 EK= 0.48452E+01 SP= 0.00E+00 SK= 0.00E+00
2766 T= 376. E= -.73582644E+03 F= -.74102573E+03 E0= -.74102573E+03 EK= 0.51993E+01 SP= 0.00E+00 SK= 0.00E+00
2767 T= 388. E= -.73583952E+03 F= -.74120270E+03 E0= -.74120270E+03 EK= 0.53632E+01 SP= 0.00E+00 SK= 0.00E+00
2768 T= 404. E= -.73584445E+03 F= -.74142559E+03 E0= -.74142559E+03 EK= 0.55811E+01 SP= 0.00E+00 SK= 0.00E+00
2769 T= 403. E= -.73573448E+03 F= -.74131440E+03 E0= -.74131440E+03 EK= 0.55799E+01 SP= 0.00E+00 SK= 0.00E+00
2770 T= 407. E= -.73555754E+03 F= -.74118788E+03 E0= -.74118788E+03 EK= 0.56303E+01 SP= 0.00E+00 SK= 0.00E+00
2771 T= 396. E= -.73537937E+03 F= -.74085393E+03 E0= -.74085393E+03 EK= 0.54746E+01 SP= 0.00E+00 SK= 0.00E+00
2772 T= 375. E= -.73561903E+03 F= -.74080719E+03 E0= -.74080719E+03 EK= 0.51882E+01 SP= 0.00E+00 SK= 0.00E+00
2773 T= 356. E= -.73583308E+03 F= -.74075910E+03 E0= -.74075910E+03 EK= 0.49260E+01 SP= 0.00E+00 SK= 0.00E+00
2774 T= 367. E= -.73593421E+03 F= -.74101611E+03 E0= -.74101611E+03 EK= 0.50819E+01 SP= 0.00E+00 SK= 0.00E+00
2775 T= 351. E= -.73616974E+03 F= -.74102805E+03 E0= -.74102805E+03 EK= 0.48583E+01 SP= 0.00E+00 SK= 0.00E+00
2776 T= 343. E= -.73622504E+03 F= -.74096270E+03 E0= -.74096270E+03 EK= 0.47377E+01 SP= 0.00E+00 SK= 0.00E+00
2777 T= 375. E= -.73599273E+03 F= -.74118118E+03 E0= -.74118118E+03 EK= 0.51884E+01 SP= 0.00E+00 SK= 0.00E+00
2778 T= 384. E= -.73597673E+03 F= -.74129056E+03 E0= -.74129056E+03 EK= 0.53138E+01 SP= 0.00E+00 SK= 0.00E+00
2779 T= 379. E= -.73598514E+03 F= -.74122392E+03 E0= -.74122392E+03 EK= 0.52388E+01 SP= 0.00E+00 SK= 0.00E+00
2780 T= 381. E= -.73601977E+03 F= -.74129310E+03 E0= -.74129310E+03 EK= 0.52733E+01 SP= 0.00E+00 SK= 0.00E+00
2781 T= 396. E= -.73599918E+03 F= -.74147508E+03 E0= -.74147508E+03 EK= 0.54759E+01 SP= 0.00E+00 SK= 0.00E+00
2782 T= 394. E= -.73612075E+03 F= -.74157365E+03 E0= -.74157365E+03 EK= 0.54529E+01 SP= 0.00E+00 SK= 0.00E+00
2783 T= 387. E= -.73622317E+03 F= -.74157962E+03 E0= -.74157962E+03 EK= 0.53565E+01 SP= 0.00E+00 SK= 0.00E+00
2784 T= 379. E= -.73633795E+03 F= -.74158532E+03 E0= -.74158532E+03 EK= 0.52474E+01 SP= 0.00E+00 SK= 0.00E+00
2785 T= 373. E= -.73638017E+03 F= -.74154180E+03 E0= -.74154180E+03 EK= 0.51616E+01 SP= 0.00E+00 SK= 0.00E+00
2786 T= 379. E= -.73640132E+03 F= -.74164630E+03 E0= -.74164630E+03 EK= 0.52450E+01 SP= 0.00E+00 SK= 0.00E+00
2787 T= 364. E= -.73653989E+03 F= -.74157156E+03 E0= -.74157156E+03 EK= 0.50317E+01 SP= 0.00E+00 SK= 0.00E+00
2788 T= 345. E= -.73673488E+03 F= -.74150293E+03 E0= -.74150293E+03 EK= 0.47680E+01 SP= 0.00E+00 SK= 0.00E+00
2789 T= 354. E= -.73684610E+03 F= -.74174136E+03 E0= -.74174136E+03 EK= 0.48953E+01 SP= 0.00E+00 SK= 0.00E+00
2790 T= 355. E= -.73682808E+03 F= -.74173175E+03 E0= -.74173175E+03 EK= 0.49037E+01 SP= 0.00E+00 SK= 0.00E+00
2791 T= 371. E= -.73678803E+03 F= -.74192065E+03 E0= -.74192065E+03 EK= 0.51326E+01 SP= 0.00E+00 SK= 0.00E+00
2792 T= 371. E= -.73676623E+03 F= -.74189992E+03 E0= -.74189992E+03 EK= 0.51337E+01 SP= 0.00E+00 SK= 0.00E+00
2793 T= 355. E= -.73699673E+03 F= -.74190634E+03 E0= -.74190634E+03 EK= 0.49096E+01 SP= 0.00E+00 SK= 0.00E+00
2794 T= 348. E= -.73688400E+03 F= -.74169434E+03 E0= -.74169434E+03 EK= 0.48103E+01 SP= 0.00E+00 SK= 0.00E+00
2795 T= 352. E= -.73685293E+03 F= -.74172208E+03 E0= -.74172208E+03 EK= 0.48691E+01 SP= 0.00E+00 SK= 0.00E+00
2796 T= 338. E= -.73667808E+03 F= -.74135631E+03 E0= -.74135631E+03 EK= 0.46782E+01 SP= 0.00E+00 SK= 0.00E+00
2797 T= 357. E= -.73663847E+03 F= -.74157129E+03 E0= -.74157129E+03 EK= 0.49328E+01 SP= 0.00E+00 SK= 0.00E+00
2798 T= 354. E= -.73656730E+03 F= -.74146908E+03 E0= -.74146908E+03 EK= 0.49018E+01 SP= 0.00E+00 SK= 0.00E+00
2799 T= 364. E= -.73626566E+03 F= -.74129376E+03 E0= -.74129376E+03 EK= 0.50281E+01 SP= 0.00E+00 SK= 0.00E+00
2800 T= 381. E= -.73617576E+03 F= -.74144750E+03 E0= -.74144750E+03 EK= 0.52717E+01 SP= 0.00E+00 SK= 0.00E+00
2801 T= 365. E= -.73615992E+03 F= -.74121100E+03 E0= -.74121100E+03 EK= 0.50511E+01 SP= 0.00E+00 SK= 0.00E+00
2802 T= 368. E= -.73598568E+03 F= -.74107619E+03 E0= -.74107619E+03 EK= 0.50905E+01 SP= 0.00E+00 SK= 0.00E+00
2803 T= 381. E= -.73573741E+03 F= -.74100406E+03 E0= -.74100406E+03 EK= 0.52666E+01 SP= 0.00E+00 SK= 0.00E+00
2804 T= 377. E= -.73566133E+03 F= -.74087659E+03 E0= -.74087659E+03 EK= 0.52153E+01 SP= 0.00E+00 SK= 0.00E+00
2805 T= 353. E= -.73592854E+03 F= -.74081170E+03 E0= -.74081170E+03 EK= 0.48832E+01 SP= 0.00E+00 SK= 0.00E+00
2806 T= 343. E= -.73603430E+03 F= -.74077838E+03 E0= -.74077838E+03 EK= 0.47441E+01 SP= 0.00E+00 SK= 0.00E+00
2807 T= 363. E= -.73585318E+03 F= -.74086693E+03 E0= -.74086693E+03 EK= 0.50138E+01 SP= 0.00E+00 SK= 0.00E+00
2808 T= 390. E= -.73553954E+03 F= -.74093039E+03 E0= -.74093039E+03 EK= 0.53909E+01 SP= 0.00E+00 SK= 0.00E+00
2809 T= 386. E= -.73558169E+03 F= -.74092431E+03 E0= -.74092431E+03 EK= 0.53426E+01 SP= 0.00E+00 SK= 0.00E+00
2810 T= 374. E= -.73595360E+03 F= -.74112339E+03 E0= -.74112339E+03 EK= 0.51698E+01 SP= 0.00E+00 SK= 0.00E+00
2811 T= 360. E= -.73601647E+03 F= -.74099780E+03 E0= -.74099780E+03 EK= 0.49813E+01 SP= 0.00E+00 SK= 0.00E+00
2812 T= 354. E= -.73619052E+03 F= -.74108421E+03 E0= -.74108421E+03 EK= 0.48937E+01 SP= 0.00E+00 SK= 0.00E+00
2813 T= 367. E= -.73622890E+03 F= -.74129898E+03 E0= -.74129898E+03 EK= 0.50701E+01 SP= 0.00E+00 SK= 0.00E+00
2814 T= 371. E= -.73619418E+03 F= -.74132143E+03 E0= -.74132143E+03 EK= 0.51272E+01 SP= 0.00E+00 SK= 0.00E+00
2815 T= 358. E= -.73626142E+03 F= -.74121805E+03 E0= -.74121805E+03 EK= 0.49566E+01 SP= 0.00E+00 SK= 0.00E+00
2816 T= 368. E= -.73627129E+03 F= -.74136022E+03 E0= -.74136022E+03 EK= 0.50889E+01 SP= 0.00E+00 SK= 0.00E+00
2817 T= 373. E= -.73619955E+03 F= -.74136513E+03 E0= -.74136513E+03 EK= 0.51656E+01 SP= 0.00E+00 SK= 0.00E+00
2818 T= 373. E= -.73621911E+03 F= -.74137566E+03 E0= -.74137566E+03 EK= 0.51566E+01 SP= 0.00E+00 SK= 0.00E+00
2819 T= 389. E= -.73638274E+03 F= -.74176677E+03 E0= -.74176677E+03 EK= 0.53840E+01 SP= 0.00E+00 SK= 0.00E+00
2820 T= 385. E= -.73632427E+03 F= -.74165163E+03 E0= -.74165163E+03 EK= 0.53274E+01 SP= 0.00E+00 SK= 0.00E+00
2821 T= 374. E= -.73640463E+03 F= -.74157460E+03 E0= -.74157460E+03 EK= 0.51700E+01 SP= 0.00E+00 SK= 0.00E+00
2822 T= 383. E= -.73624590E+03 F= -.74154729E+03 E0= -.74154729E+03 EK= 0.53014E+01 SP= 0.00E+00 SK= 0.00E+00
2823 T= 395. E= -.73607931E+03 F= -.74154941E+03 E0= -.74154941E+03 EK= 0.54701E+01 SP= 0.00E+00 SK= 0.00E+00
2824 T= 389. E= -.73614985E+03 F= -.74152522E+03 E0= -.74152522E+03 EK= 0.53754E+01 SP= 0.00E+00 SK= 0.00E+00
2825 T= 389. E= -.73627709E+03 F= -.74165908E+03 E0= -.74165908E+03 EK= 0.53820E+01 SP= 0.00E+00 SK= 0.00E+00
2826 T= 390. E= -.73619071E+03 F= -.74158496E+03 E0= -.74158496E+03 EK= 0.53943E+01 SP= 0.00E+00 SK= 0.00E+00
2827 T= 388. E= -.73615954E+03 F= -.74152414E+03 E0= -.74152414E+03 EK= 0.53646E+01 SP= 0.00E+00 SK= 0.00E+00
2828 T= 366. E= -.73638391E+03 F= -.74144557E+03 E0= -.74144557E+03 EK= 0.50617E+01 SP= 0.00E+00 SK= 0.00E+00
2829 T= 352. E= -.73626203E+03 F= -.74112744E+03 E0= -.74112744E+03 EK= 0.48654E+01 SP= 0.00E+00 SK= 0.00E+00
2830 T= 336. E= -.73640125E+03 F= -.74104768E+03 E0= -.74104768E+03 EK= 0.46464E+01 SP= 0.00E+00 SK= 0.00E+00
2831 T= 322. E= -.73624168E+03 F= -.74069853E+03 E0= -.74069853E+03 EK= 0.44568E+01 SP= 0.00E+00 SK= 0.00E+00
2832 T= 339. E= -.73596553E+03 F= -.74064753E+03 E0= -.74064753E+03 EK= 0.46820E+01 SP= 0.00E+00 SK= 0.00E+00
2833 T= 344. E= -.73598002E+03 F= -.74073599E+03 E0= -.74073599E+03 EK= 0.47560E+01 SP= 0.00E+00 SK= 0.00E+00
2834 T= 379. E= -.73567221E+03 F= -.74091837E+03 E0= -.74091837E+03 EK= 0.52462E+01 SP= 0.00E+00 SK= 0.00E+00
2835 T= 403. E= -.73539716E+03 F= -.74096443E+03 E0= -.74096443E+03 EK= 0.55673E+01 SP= 0.00E+00 SK= 0.00E+00
2836 T= 407. E= -.73554957E+03 F= -.74117581E+03 E0= -.74117581E+03 EK= 0.56262E+01 SP= 0.00E+00 SK= 0.00E+00
2837 T= 381. E= -.73577798E+03 F= -.74104262E+03 E0= -.74104262E+03 EK= 0.52646E+01 SP= 0.00E+00 SK= 0.00E+00
2838 T= 374. E= -.73560531E+03 F= -.74077621E+03 E0= -.74077621E+03 EK= 0.51709E+01 SP= 0.00E+00 SK= 0.00E+00
2839 T= 355. E= -.73549369E+03 F= -.74040682E+03 E0= -.74040682E+03 EK= 0.49131E+01 SP= 0.00E+00 SK= 0.00E+00
2840 T= 337. E= -.73549280E+03 F= -.74015509E+03 E0= -.74015509E+03 EK= 0.46623E+01 SP= 0.00E+00 SK= 0.00E+00
2841 T= 329. E= -.73561519E+03 F= -.74016444E+03 E0= -.74016444E+03 EK= 0.45493E+01 SP= 0.00E+00 SK= 0.00E+00
2842 T= 346. E= -.73575600E+03 F= -.74053992E+03 E0= -.74053992E+03 EK= 0.47839E+01 SP= 0.00E+00 SK= 0.00E+00
2843 T= 362. E= -.73573705E+03 F= -.74074853E+03 E0= -.74074853E+03 EK= 0.50115E+01 SP= 0.00E+00 SK= 0.00E+00
2844 T= 387. E= -.73567190E+03 F= -.74102211E+03 E0= -.74102211E+03 EK= 0.53502E+01 SP= 0.00E+00 SK= 0.00E+00
2845 T= 407. E= -.73540316E+03 F= -.74103878E+03 E0= -.74103878E+03 EK= 0.56356E+01 SP= 0.00E+00 SK= 0.00E+00
2846 T= 404. E= -.73534279E+03 F= -.74092505E+03 E0= -.74092505E+03 EK= 0.55823E+01 SP= 0.00E+00 SK= 0.00E+00
2847 T= 407. E= -.73529079E+03 F= -.74091809E+03 E0= -.74091809E+03 EK= 0.56273E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.672733811366E+03 0.68347E+02 -0.13101E+04 5120 0.239E+02
DAV: 2 -0.746412831023E+03 -0.73679E+02 -0.73602E+02 5952 0.505E+01
DAV: 3 -0.747243713285E+03 -0.83088E+00 -0.83067E+00 6016 0.572E+00
DAV: 4 -0.747261879500E+03 -0.18166E-01 -0.18164E-01 5968 0.753E-01 0.181E+01
DAV: 5 -0.741814211671E+03 0.54477E+01 -0.98063E+00 5840 0.762E+00 0.915E+00
DAV: 6 -0.741121010334E+03 0.69320E+00 -0.50454E+00 6016 0.513E+00 0.380E+00
DAV: 7 -0.741142478341E+03 -0.21468E-01 -0.94964E-01 5888 0.228E+00 0.200E+00
DAV: 8 -0.741149719969E+03 -0.72416E-02 -0.25970E-01 5824 0.873E-01 0.102E+00
DAV: 9 -0.741145521140E+03 0.41988E-02 -0.61449E-02 5808 0.497E-01 0.543E-01
DAV: 10 -0.741144539174E+03 0.98197E-03 -0.27300E-02 5920 0.287E-01 0.237E-01
DAV: 11 -0.741144171791E+03 0.36738E-03 -0.93899E-03 5824 0.162E-01 0.128E-01
DAV: 12 -0.741144082722E+03 0.89069E-04 -0.32556E-03 5904 0.892E-02 0.731E-02
DAV: 13 -0.741144054530E+03 0.28192E-04 -0.81629E-04 5888 0.387E-02 0.384E-02
DAV: 14 -0.741144038288E+03 0.16242E-04 -0.11557E-04 5344 0.216E-02 0.687E-03
DAV: 15 -0.741144039181E+03 -0.89349E-06 -0.13675E-05 3376 0.994E-03
2848 T= 418. E= -.73535595E+03 F= -.74114404E+03 E0= -.74115215E+03 EK= 0.57881E+01 SP= 0.00E+00 SK= 0.00E+00
2849 T= 399. E= -.73533933E+03 F= -.74085881E+03 E0= -.74085881E+03 EK= 0.55195E+01 SP= 0.00E+00 SK= 0.00E+00
2850 T= 401. E= -.73548471E+03 F= -.74103507E+03 E0= -.74103507E+03 EK= 0.55504E+01 SP= 0.00E+00 SK= 0.00E+00
2851 T= 375. E= -.73584991E+03 F= -.74103412E+03 E0= -.74103412E+03 EK= 0.51842E+01 SP= 0.00E+00 SK= 0.00E+00
2852 T= 364. E= -.73598366E+03 F= -.74101316E+03 E0= -.74101316E+03 EK= 0.50295E+01 SP= 0.00E+00 SK= 0.00E+00
2853 T= 376. E= -.73592776E+03 F= -.74113411E+03 E0= -.74113411E+03 EK= 0.52064E+01 SP= 0.00E+00 SK= 0.00E+00
2854 T= 390. E= -.73589452E+03 F= -.74128493E+03 E0= -.74128493E+03 EK= 0.53904E+01 SP= 0.00E+00 SK= 0.00E+00
2855 T= 380. E= -.73587719E+03 F= -.74112667E+03 E0= -.74112667E+03 EK= 0.52495E+01 SP= 0.00E+00 SK= 0.00E+00
2856 T= 388. E= -.73574189E+03 F= -.74110566E+03 E0= -.74110566E+03 EK= 0.53638E+01 SP= 0.00E+00 SK= 0.00E+00
2857 T= 375. E= -.73568611E+03 F= -.74087695E+03 E0= -.74087695E+03 EK= 0.51908E+01 SP= 0.00E+00 SK= 0.00E+00
2858 T= 360. E= -.73572197E+03 F= -.74070751E+03 E0= -.74070751E+03 EK= 0.49855E+01 SP= 0.00E+00 SK= 0.00E+00
2859 T= 357. E= -.73569014E+03 F= -.74062282E+03 E0= -.74062282E+03 EK= 0.49327E+01 SP= 0.00E+00 SK= 0.00E+00
2860 T= 348. E= -.73556517E+03 F= -.74037471E+03 E0= -.74037471E+03 EK= 0.48095E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722582383687E+03 0.18562E+02 -0.55945E+03 5120 0.157E+02
DAV: 2 -0.744355316717E+03 -0.21773E+02 -0.21763E+02 6016 0.271E+01
DAV: 3 -0.744557863393E+03 -0.20255E+00 -0.20251E+00 6016 0.279E+00
DAV: 4 -0.744562800330E+03 -0.49369E-02 -0.49364E-02 6032 0.375E-01 0.127E+01
DAV: 5 -0.741401938705E+03 0.31609E+01 -0.35657E+00 6096 0.568E+00 0.673E+00
DAV: 6 -0.740748789880E+03 0.65315E+00 -0.44220E+00 5984 0.538E+00 0.190E+00
DAV: 7 -0.740788208011E+03 -0.39418E-01 -0.89863E-01 5904 0.224E+00 0.162E+00
DAV: 8 -0.740787376702E+03 0.83131E-03 -0.80131E-02 5808 0.658E-01 0.794E-01
DAV: 9 -0.740784856469E+03 0.25202E-02 -0.18847E-02 5792 0.317E-01 0.365E-01
DAV: 10 -0.740784095632E+03 0.76084E-03 -0.62813E-03 6224 0.269E-01 0.110E-01
DAV: 11 -0.740784108945E+03 -0.13313E-04 -0.37445E-03 5920 0.158E-01 0.611E-02
DAV: 12 -0.740784105973E+03 0.29719E-05 -0.50236E-04 5936 0.491E-02 0.367E-02
DAV: 13 -0.740784102489E+03 0.34846E-05 -0.13947E-04 5840 0.293E-02 0.226E-02
DAV: 14 -0.740784101171E+03 0.13179E-05 -0.16111E-05 4144 0.172E-02
2861 T= 354. E= -.73589395E+03 F= -.74078410E+03 E0= -.74078802E+03 EK= 0.48902E+01 SP= 0.00E+00 SK= 0.00E+00
2862 T= 379. E= -.73554731E+03 F= -.74079092E+03 E0= -.74079092E+03 EK= 0.52436E+01 SP= 0.00E+00 SK= 0.00E+00
2863 T= 408. E= -.73575979E+03 F= -.74139868E+03 E0= -.74139868E+03 EK= 0.56389E+01 SP= 0.00E+00 SK= 0.00E+00
2864 T= 381. E= -.73620312E+03 F= -.74147921E+03 E0= -.74147921E+03 EK= 0.52761E+01 SP= 0.00E+00 SK= 0.00E+00
2865 T= 379. E= -.73648209E+03 F= -.74172758E+03 E0= -.74172758E+03 EK= 0.52455E+01 SP= 0.00E+00 SK= 0.00E+00
2866 T= 389. E= -.73637855E+03 F= -.74176009E+03 E0= -.74176009E+03 EK= 0.53815E+01 SP= 0.00E+00 SK= 0.00E+00
2867 T= 391. E= -.73612351E+03 F= -.74153076E+03 E0= -.74153076E+03 EK= 0.54073E+01 SP= 0.00E+00 SK= 0.00E+00
2868 T= 399. E= -.73597552E+03 F= -.74149336E+03 E0= -.74149336E+03 EK= 0.55178E+01 SP= 0.00E+00 SK= 0.00E+00
2869 T= 380. E= -.73584189E+03 F= -.74109750E+03 E0= -.74109750E+03 EK= 0.52556E+01 SP= 0.00E+00 SK= 0.00E+00
2870 T= 389. E= -.73561600E+03 F= -.74099673E+03 E0= -.74099673E+03 EK= 0.53807E+01 SP= 0.00E+00 SK= 0.00E+00
2871 T= 396. E= -.73529687E+03 F= -.74076770E+03 E0= -.74076770E+03 EK= 0.54708E+01 SP= 0.00E+00 SK= 0.00E+00
2872 T= 397. E= -.73506147E+03 F= -.74055794E+03 E0= -.74055794E+03 EK= 0.54965E+01 SP= 0.00E+00 SK= 0.00E+00
2873 T= 376. E= -.73520156E+03 F= -.74039926E+03 E0= -.74039926E+03 EK= 0.51977E+01 SP= 0.00E+00 SK= 0.00E+00
2874 T= 366. E= -.73512804E+03 F= -.74018955E+03 E0= -.74018955E+03 EK= 0.50615E+01 SP= 0.00E+00 SK= 0.00E+00
2875 T= 367. E= -.73521349E+03 F= -.74029236E+03 E0= -.74029236E+03 EK= 0.50789E+01 SP= 0.00E+00 SK= 0.00E+00
2876 T= 351. E= -.73533768E+03 F= -.74019752E+03 E0= -.74019752E+03 EK= 0.48598E+01 SP= 0.00E+00 SK= 0.00E+00
2877 T= 382. E= -.73524165E+03 F= -.74053186E+03 E0= -.74053186E+03 EK= 0.52902E+01 SP= 0.00E+00 SK= 0.00E+00
2878 T= 394. E= -.73525612E+03 F= -.74070010E+03 E0= -.74070010E+03 EK= 0.54440E+01 SP= 0.00E+00 SK= 0.00E+00
2879 T= 383. E= -.73526760E+03 F= -.74056224E+03 E0= -.74056224E+03 EK= 0.52946E+01 SP= 0.00E+00 SK= 0.00E+00
2880 T= 405. E= -.73531756E+03 F= -.74092042E+03 E0= -.74092042E+03 EK= 0.56029E+01 SP= 0.00E+00 SK= 0.00E+00
2881 T= 414. E= -.73492932E+03 F= -.74065928E+03 E0= -.74065928E+03 EK= 0.57300E+01 SP= 0.00E+00 SK= 0.00E+00
2882 T= 432. E= -.73489724E+03 F= -.74086561E+03 E0= -.74086561E+03 EK= 0.59684E+01 SP= 0.00E+00 SK= 0.00E+00
2883 T= 448. E= -.73496913E+03 F= -.74116971E+03 E0= -.74116971E+03 EK= 0.62006E+01 SP= 0.00E+00 SK= 0.00E+00
2884 T= 438. E= -.73478127E+03 F= -.74084257E+03 E0= -.74084257E+03 EK= 0.60613E+01 SP= 0.00E+00 SK= 0.00E+00
2885 T= 418. E= -.73500845E+03 F= -.74079637E+03 E0= -.74079637E+03 EK= 0.57879E+01 SP= 0.00E+00 SK= 0.00E+00
2886 T= 401. E= -.73494024E+03 F= -.74048028E+03 E0= -.74048028E+03 EK= 0.55400E+01 SP= 0.00E+00 SK= 0.00E+00
2887 T= 395. E= -.73482838E+03 F= -.74029080E+03 E0= -.74029080E+03 EK= 0.54624E+01 SP= 0.00E+00 SK= 0.00E+00
2888 T= 404. E= -.73501197E+03 F= -.74060510E+03 E0= -.74060510E+03 EK= 0.55931E+01 SP= 0.00E+00 SK= 0.00E+00
2889 T= 394. E= -.73520165E+03 F= -.74065701E+03 E0= -.74065701E+03 EK= 0.54554E+01 SP= 0.00E+00 SK= 0.00E+00
2890 T= 364. E= -.73582601E+03 F= -.74086655E+03 E0= -.74086655E+03 EK= 0.50405E+01 SP= 0.00E+00 SK= 0.00E+00
2891 T= 373. E= -.73582785E+03 F= -.74098468E+03 E0= -.74098468E+03 EK= 0.51568E+01 SP= 0.00E+00 SK= 0.00E+00
2892 T= 396. E= -.73555582E+03 F= -.74103786E+03 E0= -.74103786E+03 EK= 0.54820E+01 SP= 0.00E+00 SK= 0.00E+00
2893 T= 392. E= -.73560448E+03 F= -.74102037E+03 E0= -.74102037E+03 EK= 0.54159E+01 SP= 0.00E+00 SK= 0.00E+00
2894 T= 412. E= -.73557260E+03 F= -.74126517E+03 E0= -.74126517E+03 EK= 0.56926E+01 SP= 0.00E+00 SK= 0.00E+00
2895 T= 402. E= -.73568556E+03 F= -.74124972E+03 E0= -.74124972E+03 EK= 0.55642E+01 SP= 0.00E+00 SK= 0.00E+00
2896 T= 384. E= -.73595821E+03 F= -.74126877E+03 E0= -.74126877E+03 EK= 0.53106E+01 SP= 0.00E+00 SK= 0.00E+00
2897 T= 403. E= -.73589257E+03 F= -.74146779E+03 E0= -.74146779E+03 EK= 0.55752E+01 SP= 0.00E+00 SK= 0.00E+00
2898 T= 390. E= -.73598748E+03 F= -.74138449E+03 E0= -.74138449E+03 EK= 0.53970E+01 SP= 0.00E+00 SK= 0.00E+00
2899 T= 385. E= -.73613446E+03 F= -.74145741E+03 E0= -.74145741E+03 EK= 0.53229E+01 SP= 0.00E+00 SK= 0.00E+00
2900 T= 396. E= -.73601162E+03 F= -.74148960E+03 E0= -.74148960E+03 EK= 0.54780E+01 SP= 0.00E+00 SK= 0.00E+00
2901 T= 400. E= -.73606150E+03 F= -.74159092E+03 E0= -.74159092E+03 EK= 0.55294E+01 SP= 0.00E+00 SK= 0.00E+00
2902 T= 384. E= -.73612903E+03 F= -.74144314E+03 E0= -.74144314E+03 EK= 0.53141E+01 SP= 0.00E+00 SK= 0.00E+00
2903 T= 368. E= -.73641913E+03 F= -.74150511E+03 E0= -.74150511E+03 EK= 0.50860E+01 SP= 0.00E+00 SK= 0.00E+00
2904 T= 358. E= -.73655512E+03 F= -.74151304E+03 E0= -.74151304E+03 EK= 0.49579E+01 SP= 0.00E+00 SK= 0.00E+00
2905 T= 354. E= -.73663898E+03 F= -.74153070E+03 E0= -.74153070E+03 EK= 0.48917E+01 SP= 0.00E+00 SK= 0.00E+00
2906 T= 360. E= -.73659214E+03 F= -.74157508E+03 E0= -.74157508E+03 EK= 0.49829E+01 SP= 0.00E+00 SK= 0.00E+00
2907 T= 345. E= -.73667193E+03 F= -.74143737E+03 E0= -.74143737E+03 EK= 0.47654E+01 SP= 0.00E+00 SK= 0.00E+00
2908 T= 331. E= -.73677922E+03 F= -.74135438E+03 E0= -.74135438E+03 EK= 0.45752E+01 SP= 0.00E+00 SK= 0.00E+00
2909 T= 327. E= -.73691723E+03 F= -.74143816E+03 E0= -.74143816E+03 EK= 0.45209E+01 SP= 0.00E+00 SK= 0.00E+00
2910 T= 331. E= -.73687105E+03 F= -.74144344E+03 E0= -.74144344E+03 EK= 0.45724E+01 SP= 0.00E+00 SK= 0.00E+00
2911 T= 327. E= -.73673196E+03 F= -.74126158E+03 E0= -.74126158E+03 EK= 0.45296E+01 SP= 0.00E+00 SK= 0.00E+00
2912 T= 327. E= -.73677266E+03 F= -.74129525E+03 E0= -.74129525E+03 EK= 0.45226E+01 SP= 0.00E+00 SK= 0.00E+00
2913 T= 332. E= -.73668282E+03 F= -.74127785E+03 E0= -.74127785E+03 EK= 0.45950E+01 SP= 0.00E+00 SK= 0.00E+00
2914 T= 344. E= -.73635520E+03 F= -.74110848E+03 E0= -.74110848E+03 EK= 0.47533E+01 SP= 0.00E+00 SK= 0.00E+00
2915 T= 371. E= -.73614496E+03 F= -.74126944E+03 E0= -.74126944E+03 EK= 0.51245E+01 SP= 0.00E+00 SK= 0.00E+00
2916 T= 389. E= -.73586259E+03 F= -.74124518E+03 E0= -.74124518E+03 EK= 0.53826E+01 SP= 0.00E+00 SK= 0.00E+00
2917 T= 383. E= -.73600825E+03 F= -.74130883E+03 E0= -.74130883E+03 EK= 0.53006E+01 SP= 0.00E+00 SK= 0.00E+00
2918 T= 350. E= -.73636635E+03 F= -.74120217E+03 E0= -.74120217E+03 EK= 0.48358E+01 SP= 0.00E+00 SK= 0.00E+00
2919 T= 346. E= -.73647671E+03 F= -.74126408E+03 E0= -.74126408E+03 EK= 0.47874E+01 SP= 0.00E+00 SK= 0.00E+00
2920 T= 371. E= -.73629192E+03 F= -.74142511E+03 E0= -.74142511E+03 EK= 0.51332E+01 SP= 0.00E+00 SK= 0.00E+00
2921 T= 393. E= -.73620240E+03 F= -.74163935E+03 E0= -.74163935E+03 EK= 0.54370E+01 SP= 0.00E+00 SK= 0.00E+00
2922 T= 402. E= -.73631369E+03 F= -.74186966E+03 E0= -.74186966E+03 EK= 0.55560E+01 SP= 0.00E+00 SK= 0.00E+00
2923 T= 395. E= -.73639225E+03 F= -.74185385E+03 E0= -.74185385E+03 EK= 0.54616E+01 SP= 0.00E+00 SK= 0.00E+00
2924 T= 385. E= -.73639869E+03 F= -.74172234E+03 E0= -.74172234E+03 EK= 0.53237E+01 SP= 0.00E+00 SK= 0.00E+00
2925 T= 376. E= -.73655581E+03 F= -.74175951E+03 E0= -.74175951E+03 EK= 0.52037E+01 SP= 0.00E+00 SK= 0.00E+00
2926 T= 374. E= -.73656316E+03 F= -.74172941E+03 E0= -.74172941E+03 EK= 0.51663E+01 SP= 0.00E+00 SK= 0.00E+00
2927 T= 356. E= -.73679858E+03 F= -.74171957E+03 E0= -.74171957E+03 EK= 0.49210E+01 SP= 0.00E+00 SK= 0.00E+00
2928 T= 369. E= -.73687944E+03 F= -.74198256E+03 E0= -.74198256E+03 EK= 0.51031E+01 SP= 0.00E+00 SK= 0.00E+00
2929 T= 369. E= -.73687506E+03 F= -.74197291E+03 E0= -.74197291E+03 EK= 0.50978E+01 SP= 0.00E+00 SK= 0.00E+00
2930 T= 371. E= -.73704567E+03 F= -.74217157E+03 E0= -.74217157E+03 EK= 0.51259E+01 SP= 0.00E+00 SK= 0.00E+00
2931 T= 389. E= -.73696036E+03 F= -.74234470E+03 E0= -.74234470E+03 EK= 0.53843E+01 SP= 0.00E+00 SK= 0.00E+00
2932 T= 369. E= -.73701843E+03 F= -.74211662E+03 E0= -.74211662E+03 EK= 0.50982E+01 SP= 0.00E+00 SK= 0.00E+00
2933 T= 356. E= -.73721615E+03 F= -.74213360E+03 E0= -.74213360E+03 EK= 0.49174E+01 SP= 0.00E+00 SK= 0.00E+00
2934 T= 354. E= -.73731892E+03 F= -.74221121E+03 E0= -.74221121E+03 EK= 0.48923E+01 SP= 0.00E+00 SK= 0.00E+00
2935 T= 350. E= -.73714970E+03 F= -.74198474E+03 E0= -.74198474E+03 EK= 0.48350E+01 SP= 0.00E+00 SK= 0.00E+00
2936 T= 364. E= -.73706772E+03 F= -.74209729E+03 E0= -.74209729E+03 EK= 0.50296E+01 SP= 0.00E+00 SK= 0.00E+00
2937 T= 346. E= -.73704608E+03 F= -.74183127E+03 E0= -.74183127E+03 EK= 0.47852E+01 SP= 0.00E+00 SK= 0.00E+00
2938 T= 341. E= -.73689466E+03 F= -.74160728E+03 E0= -.74160728E+03 EK= 0.47126E+01 SP= 0.00E+00 SK= 0.00E+00
2939 T= 350. E= -.73669322E+03 F= -.74153148E+03 E0= -.74153148E+03 EK= 0.48383E+01 SP= 0.00E+00 SK= 0.00E+00
2940 T= 370. E= -.73639654E+03 F= -.74151089E+03 E0= -.74151089E+03 EK= 0.51143E+01 SP= 0.00E+00 SK= 0.00E+00
2941 T= 399. E= -.73628365E+03 F= -.74180142E+03 E0= -.74180142E+03 EK= 0.55178E+01 SP= 0.00E+00 SK= 0.00E+00
2942 T= 413. E= -.73614184E+03 F= -.74185960E+03 E0= -.74185960E+03 EK= 0.57178E+01 SP= 0.00E+00 SK= 0.00E+00
2943 T= 403. E= -.73619154E+03 F= -.74176931E+03 E0= -.74176931E+03 EK= 0.55778E+01 SP= 0.00E+00 SK= 0.00E+00
2944 T= 392. E= -.73606442E+03 F= -.74148943E+03 E0= -.74148943E+03 EK= 0.54250E+01 SP= 0.00E+00 SK= 0.00E+00
2945 T= 390. E= -.73557857E+03 F= -.74097406E+03 E0= -.74097406E+03 EK= 0.53955E+01 SP= 0.00E+00 SK= 0.00E+00
2946 T= 376. E= -.73550759E+03 F= -.74070587E+03 E0= -.74070587E+03 EK= 0.51983E+01 SP= 0.00E+00 SK= 0.00E+00
2947 T= 382. E= -.73526042E+03 F= -.74054765E+03 E0= -.74054765E+03 EK= 0.52872E+01 SP= 0.00E+00 SK= 0.00E+00
2948 T= 425. E= -.73475672E+03 F= -.74063339E+03 E0= -.74063339E+03 EK= 0.58767E+01 SP= 0.00E+00 SK= 0.00E+00
2949 T= 461. E= -.73447256E+03 F= -.74084898E+03 E0= -.74084898E+03 EK= 0.63764E+01 SP= 0.00E+00 SK= 0.00E+00
2950 T= 470. E= -.73428586E+03 F= -.74079148E+03 E0= -.74079148E+03 EK= 0.65056E+01 SP= 0.00E+00 SK= 0.00E+00
2951 T= 455. E= -.73408768E+03 F= -.74037949E+03 E0= -.74037949E+03 EK= 0.62918E+01 SP= 0.00E+00 SK= 0.00E+00
2952 T= 428. E= -.73419252E+03 F= -.74011887E+03 E0= -.74011887E+03 EK= 0.59264E+01 SP= 0.00E+00 SK= 0.00E+00
2953 T= 431. E= -.73422061E+03 F= -.74017961E+03 E0= -.74017961E+03 EK= 0.59590E+01 SP= 0.00E+00 SK= 0.00E+00
2954 T= 431. E= -.73419082E+03 F= -.74014905E+03 E0= -.74014905E+03 EK= 0.59582E+01 SP= 0.00E+00 SK= 0.00E+00
2955 T= 439. E= -.73421904E+03 F= -.74029119E+03 E0= -.74029119E+03 EK= 0.60722E+01 SP= 0.00E+00 SK= 0.00E+00
2956 T= 424. E= -.73457419E+03 F= -.74043653E+03 E0= -.74043653E+03 EK= 0.58623E+01 SP= 0.00E+00 SK= 0.00E+00
2957 T= 393. E= -.73492651E+03 F= -.74036698E+03 E0= -.74036698E+03 EK= 0.54405E+01 SP= 0.00E+00 SK= 0.00E+00
2958 T= 388. E= -.73496885E+03 F= -.74033735E+03 E0= -.74033735E+03 EK= 0.53685E+01 SP= 0.00E+00 SK= 0.00E+00
2959 T= 387. E= -.73512470E+03 F= -.74047769E+03 E0= -.74047769E+03 EK= 0.53530E+01 SP= 0.00E+00 SK= 0.00E+00
2960 T= 401. E= -.73501166E+03 F= -.74056371E+03 E0= -.74056371E+03 EK= 0.55520E+01 SP= 0.00E+00 SK= 0.00E+00
2961 T= 421. E= -.73477968E+03 F= -.74060129E+03 E0= -.74060129E+03 EK= 0.58216E+01 SP= 0.00E+00 SK= 0.00E+00
2962 T= 420. E= -.73451537E+03 F= -.74032016E+03 E0= -.74032016E+03 EK= 0.58048E+01 SP= 0.00E+00 SK= 0.00E+00
2963 T= 418. E= -.73423701E+03 F= -.74002025E+03 E0= -.74002025E+03 EK= 0.57832E+01 SP= 0.00E+00 SK= 0.00E+00
2964 T= 400. E= -.73455253E+03 F= -.74009105E+03 E0= -.74009105E+03 EK= 0.55385E+01 SP= 0.00E+00 SK= 0.00E+00
2965 T= 404. E= -.73469402E+03 F= -.74028394E+03 E0= -.74028394E+03 EK= 0.55899E+01 SP= 0.00E+00 SK= 0.00E+00
2966 T= 421. E= -.73449730E+03 F= -.74032681E+03 E0= -.74032681E+03 EK= 0.58295E+01 SP= 0.00E+00 SK= 0.00E+00
2967 T= 411. E= -.73462016E+03 F= -.74030146E+03 E0= -.74030146E+03 EK= 0.56813E+01 SP= 0.00E+00 SK= 0.00E+00
2968 T= 405. E= -.73467658E+03 F= -.74028483E+03 E0= -.74028483E+03 EK= 0.56082E+01 SP= 0.00E+00 SK= 0.00E+00
2969 T= 421. E= -.73449622E+03 F= -.74031523E+03 E0= -.74031523E+03 EK= 0.58190E+01 SP= 0.00E+00 SK= 0.00E+00
2970 T= 440. E= -.73448520E+03 F= -.74057048E+03 E0= -.74057048E+03 EK= 0.60853E+01 SP= 0.00E+00 SK= 0.00E+00
2971 T= 437. E= -.73468202E+03 F= -.74072182E+03 E0= -.74072182E+03 EK= 0.60398E+01 SP= 0.00E+00 SK= 0.00E+00
2972 T= 424. E= -.73502477E+03 F= -.74088964E+03 E0= -.74088964E+03 EK= 0.58649E+01 SP= 0.00E+00 SK= 0.00E+00
2973 T= 399. E= -.73521185E+03 F= -.74072919E+03 E0= -.74072919E+03 EK= 0.55173E+01 SP= 0.00E+00 SK= 0.00E+00
2974 T= 386. E= -.73555344E+03 F= -.74089517E+03 E0= -.74089517E+03 EK= 0.53417E+01 SP= 0.00E+00 SK= 0.00E+00
2975 T= 362. E= -.73569247E+03 F= -.74069504E+03 E0= -.74069504E+03 EK= 0.50026E+01 SP= 0.00E+00 SK= 0.00E+00
2976 T= 353. E= -.73601567E+03 F= -.74089930E+03 E0= -.74089930E+03 EK= 0.48836E+01 SP= 0.00E+00 SK= 0.00E+00
2977 T= 360. E= -.73624594E+03 F= -.74121816E+03 E0= -.74121816E+03 EK= 0.49722E+01 SP= 0.00E+00 SK= 0.00E+00
2978 T= 376. E= -.73622800E+03 F= -.74143516E+03 E0= -.74143516E+03 EK= 0.52072E+01 SP= 0.00E+00 SK= 0.00E+00
2979 T= 383. E= -.73620053E+03 F= -.74150342E+03 E0= -.74150342E+03 EK= 0.53029E+01 SP= 0.00E+00 SK= 0.00E+00
2980 T= 414. E= -.73608435E+03 F= -.74181656E+03 E0= -.74181656E+03 EK= 0.57322E+01 SP= 0.00E+00 SK= 0.00E+00
2981 T= 421. E= -.73578136E+03 F= -.74160015E+03 E0= -.74160015E+03 EK= 0.58188E+01 SP= 0.00E+00 SK= 0.00E+00
2982 T= 427. E= -.73557255E+03 F= -.74147897E+03 E0= -.74147897E+03 EK= 0.59064E+01 SP= 0.00E+00 SK= 0.00E+00
2983 T= 416. E= -.73546331E+03 F= -.74122214E+03 E0= -.74122214E+03 EK= 0.57588E+01 SP= 0.00E+00 SK= 0.00E+00
2984 T= 400. E= -.73528746E+03 F= -.74081964E+03 E0= -.74081964E+03 EK= 0.55322E+01 SP= 0.00E+00 SK= 0.00E+00
2985 T= 402. E= -.73522749E+03 F= -.74078454E+03 E0= -.74078454E+03 EK= 0.55571E+01 SP= 0.00E+00 SK= 0.00E+00
2986 T= 382. E= -.73542471E+03 F= -.74070347E+03 E0= -.74070347E+03 EK= 0.52788E+01 SP= 0.00E+00 SK= 0.00E+00
2987 T= 361. E= -.73549793E+03 F= -.74049031E+03 E0= -.74049031E+03 EK= 0.49924E+01 SP= 0.00E+00 SK= 0.00E+00
2988 T= 370. E= -.73545683E+03 F= -.74057950E+03 E0= -.74057950E+03 EK= 0.51227E+01 SP= 0.00E+00 SK= 0.00E+00
2989 T= 375. E= -.73557915E+03 F= -.74076334E+03 E0= -.74076334E+03 EK= 0.51842E+01 SP= 0.00E+00 SK= 0.00E+00
2990 T= 399. E= -.73544026E+03 F= -.74095510E+03 E0= -.74095510E+03 EK= 0.55148E+01 SP= 0.00E+00 SK= 0.00E+00
2991 T= 428. E= -.73548003E+03 F= -.74140510E+03 E0= -.74140510E+03 EK= 0.59251E+01 SP= 0.00E+00 SK= 0.00E+00
2992 T= 412. E= -.73569953E+03 F= -.74140280E+03 E0= -.74140280E+03 EK= 0.57033E+01 SP= 0.00E+00 SK= 0.00E+00
2993 T= 399. E= -.73584702E+03 F= -.74137093E+03 E0= -.74137093E+03 EK= 0.55239E+01 SP= 0.00E+00 SK= 0.00E+00
2994 T= 402. E= -.73568162E+03 F= -.74124270E+03 E0= -.74124270E+03 EK= 0.55611E+01 SP= 0.00E+00 SK= 0.00E+00
2995 T= 400. E= -.73566285E+03 F= -.74119569E+03 E0= -.74119569E+03 EK= 0.55328E+01 SP= 0.00E+00 SK= 0.00E+00
2996 T= 372. E= -.73553774E+03 F= -.74068226E+03 E0= -.74068226E+03 EK= 0.51445E+01 SP= 0.00E+00 SK= 0.00E+00
2997 T= 392. E= -.73517236E+03 F= -.74059273E+03 E0= -.74059273E+03 EK= 0.54204E+01 SP= 0.00E+00 SK= 0.00E+00
2998 T= 411. E= -.73492680E+03 F= -.74060745E+03 E0= -.74060745E+03 EK= 0.56806E+01 SP= 0.00E+00 SK= 0.00E+00
2999 T= 396. E= -.73468922E+03 F= -.74016209E+03 E0= -.74016209E+03 EK= 0.54729E+01 SP= 0.00E+00 SK= 0.00E+00
3000 T= 402. E= -.73472627E+03 F= -.74028157E+03 E0= -.74028157E+03 EK= 0.55553E+01 SP= 0.00E+00 SK= 0.00E+00
3001 T= 400. E= -.73463677E+03 F= -.74017390E+03 E0= -.74017390E+03 EK= 0.55371E+01 SP= 0.00E+00 SK= 0.00E+00
3002 T= 403. E= -.73466183E+03 F= -.74023419E+03 E0= -.74023419E+03 EK= 0.55724E+01 SP= 0.00E+00 SK= 0.00E+00
3003 T= 418. E= -.73445410E+03 F= -.74023341E+03 E0= -.74023341E+03 EK= 0.57793E+01 SP= 0.00E+00 SK= 0.00E+00
3004 T= 405. E= -.73439302E+03 F= -.73999609E+03 E0= -.73999609E+03 EK= 0.56031E+01 SP= 0.00E+00 SK= 0.00E+00
3005 T= 392. E= -.73467376E+03 F= -.74009590E+03 E0= -.74009590E+03 EK= 0.54221E+01 SP= 0.00E+00 SK= 0.00E+00
3006 T= 385. E= -.73488155E+03 F= -.74020240E+03 E0= -.74020240E+03 EK= 0.53209E+01 SP= 0.00E+00 SK= 0.00E+00
3007 T= 386. E= -.73490446E+03 F= -.74024329E+03 E0= -.74024329E+03 EK= 0.53388E+01 SP= 0.00E+00 SK= 0.00E+00
3008 T= 389. E= -.73486064E+03 F= -.74024778E+03 E0= -.74024778E+03 EK= 0.53871E+01 SP= 0.00E+00 SK= 0.00E+00
3009 T= 373. E= -.73502308E+03 F= -.74018394E+03 E0= -.74018394E+03 EK= 0.51609E+01 SP= 0.00E+00 SK= 0.00E+00
3010 T= 388. E= -.73517105E+03 F= -.74054295E+03 E0= -.74054295E+03 EK= 0.53719E+01 SP= 0.00E+00 SK= 0.00E+00
3011 T= 414. E= -.73519230E+03 F= -.74092180E+03 E0= -.74092180E+03 EK= 0.57295E+01 SP= 0.00E+00 SK= 0.00E+00
3012 T= 437. E= -.73507224E+03 F= -.74111646E+03 E0= -.74111646E+03 EK= 0.60442E+01 SP= 0.00E+00 SK= 0.00E+00
3013 T= 437. E= -.73507363E+03 F= -.74111388E+03 E0= -.74111388E+03 EK= 0.60402E+01 SP= 0.00E+00 SK= 0.00E+00
3014 T= 416. E= -.73529799E+03 F= -.74104622E+03 E0= -.74104622E+03 EK= 0.57482E+01 SP= 0.00E+00 SK= 0.00E+00
3015 T= 395. E= -.73539317E+03 F= -.74085516E+03 E0= -.74085516E+03 EK= 0.54620E+01 SP= 0.00E+00 SK= 0.00E+00
3016 T= 370. E= -.73549119E+03 F= -.74060634E+03 E0= -.74060634E+03 EK= 0.51152E+01 SP= 0.00E+00 SK= 0.00E+00
3017 T= 370. E= -.73538240E+03 F= -.74049310E+03 E0= -.74049310E+03 EK= 0.51107E+01 SP= 0.00E+00 SK= 0.00E+00
3018 T= 382. E= -.73551239E+03 F= -.74079429E+03 E0= -.74079429E+03 EK= 0.52819E+01 SP= 0.00E+00 SK= 0.00E+00
3019 T= 401. E= -.73541567E+03 F= -.74095509E+03 E0= -.74095509E+03 EK= 0.55394E+01 SP= 0.00E+00 SK= 0.00E+00
3020 T= 428. E= -.73521240E+03 F= -.74113106E+03 E0= -.74113106E+03 EK= 0.59187E+01 SP= 0.00E+00 SK= 0.00E+00
3021 T= 446. E= -.73501703E+03 F= -.74117954E+03 E0= -.74117954E+03 EK= 0.61625E+01 SP= 0.00E+00 SK= 0.00E+00
3022 T= 453. E= -.73492832E+03 F= -.74119975E+03 E0= -.74119975E+03 EK= 0.62714E+01 SP= 0.00E+00 SK= 0.00E+00
3023 T= 422. E= -.73502354E+03 F= -.74085974E+03 E0= -.74085974E+03 EK= 0.58362E+01 SP= 0.00E+00 SK= 0.00E+00
3024 T= 394. E= -.73496607E+03 F= -.74041533E+03 E0= -.74041533E+03 EK= 0.54493E+01 SP= 0.00E+00 SK= 0.00E+00
3025 T= 390. E= -.73487260E+03 F= -.74026502E+03 E0= -.74026502E+03 EK= 0.53924E+01 SP= 0.00E+00 SK= 0.00E+00
3026 T= 367. E= -.73490703E+03 F= -.73998840E+03 E0= -.73998840E+03 EK= 0.50814E+01 SP= 0.00E+00 SK= 0.00E+00
3027 T= 349. E= -.73488461E+03 F= -.73970790E+03 E0= -.73970790E+03 EK= 0.48233E+01 SP= 0.00E+00 SK= 0.00E+00
3028 T= 374. E= -.73483196E+03 F= -.74000614E+03 E0= -.74000614E+03 EK= 0.51742E+01 SP= 0.00E+00 SK= 0.00E+00
3029 T= 387. E= -.73489993E+03 F= -.74025455E+03 E0= -.74025455E+03 EK= 0.53546E+01 SP= 0.00E+00 SK= 0.00E+00
3030 T= 396. E= -.73503697E+03 F= -.74051623E+03 E0= -.74051623E+03 EK= 0.54793E+01 SP= 0.00E+00 SK= 0.00E+00
3031 T= 418. E= -.73493090E+03 F= -.74071211E+03 E0= -.74071211E+03 EK= 0.57812E+01 SP= 0.00E+00 SK= 0.00E+00
3032 T= 442. E= -.73480383E+03 F= -.74092263E+03 E0= -.74092263E+03 EK= 0.61188E+01 SP= 0.00E+00 SK= 0.00E+00
3033 T= 432. E= -.73499712E+03 F= -.74097873E+03 E0= -.74097873E+03 EK= 0.59816E+01 SP= 0.00E+00 SK= 0.00E+00
3034 T= 410. E= -.73537156E+03 F= -.74104530E+03 E0= -.74104530E+03 EK= 0.56737E+01 SP= 0.00E+00 SK= 0.00E+00
3035 T= 404. E= -.73549588E+03 F= -.74108430E+03 E0= -.74108430E+03 EK= 0.55884E+01 SP= 0.00E+00 SK= 0.00E+00
3036 T= 406. E= -.73546084E+03 F= -.74107313E+03 E0= -.74107313E+03 EK= 0.56123E+01 SP= 0.00E+00 SK= 0.00E+00
3037 T= 428. E= -.73530061E+03 F= -.74121657E+03 E0= -.74121657E+03 EK= 0.59160E+01 SP= 0.00E+00 SK= 0.00E+00
3038 T= 445. E= -.73493099E+03 F= -.74108357E+03 E0= -.74108357E+03 EK= 0.61526E+01 SP= 0.00E+00 SK= 0.00E+00
3039 T= 431. E= -.73510024E+03 F= -.74105530E+03 E0= -.74105530E+03 EK= 0.59551E+01 SP= 0.00E+00 SK= 0.00E+00
3040 T= 404. E= -.73550842E+03 F= -.74109375E+03 E0= -.74109375E+03 EK= 0.55853E+01 SP= 0.00E+00 SK= 0.00E+00
3041 T= 379. E= -.73615654E+03 F= -.74139656E+03 E0= -.74139656E+03 EK= 0.52400E+01 SP= 0.00E+00 SK= 0.00E+00
3042 T= 381. E= -.73626275E+03 F= -.74153205E+03 E0= -.74153205E+03 EK= 0.52693E+01 SP= 0.00E+00 SK= 0.00E+00
3043 T= 391. E= -.73628374E+03 F= -.74169360E+03 E0= -.74169360E+03 EK= 0.54099E+01 SP= 0.00E+00 SK= 0.00E+00
3044 T= 353. E= -.73644467E+03 F= -.74133241E+03 E0= -.74133241E+03 EK= 0.48877E+01 SP= 0.00E+00 SK= 0.00E+00
3045 T= 335. E= -.73659723E+03 F= -.74123036E+03 E0= -.74123036E+03 EK= 0.46331E+01 SP= 0.00E+00 SK= 0.00E+00
3046 T= 364. E= -.73638960E+03 F= -.74142821E+03 E0= -.74142821E+03 EK= 0.50386E+01 SP= 0.00E+00 SK= 0.00E+00
3047 T= 389. E= -.73618372E+03 F= -.74156655E+03 E0= -.74156655E+03 EK= 0.53828E+01 SP= 0.00E+00 SK= 0.00E+00
3048 T= 395. E= -.73628420E+03 F= -.74174387E+03 E0= -.74174387E+03 EK= 0.54597E+01 SP= 0.00E+00 SK= 0.00E+00
3049 T= 384. E= -.73634180E+03 F= -.74165671E+03 E0= -.74165671E+03 EK= 0.53149E+01 SP= 0.00E+00 SK= 0.00E+00
3050 T= 367. E= -.73634523E+03 F= -.74141426E+03 E0= -.74141426E+03 EK= 0.50690E+01 SP= 0.00E+00 SK= 0.00E+00
3051 T= 349. E= -.73641590E+03 F= -.74124037E+03 E0= -.74124037E+03 EK= 0.48245E+01 SP= 0.00E+00 SK= 0.00E+00
3052 T= 352. E= -.73627798E+03 F= -.74115333E+03 E0= -.74115333E+03 EK= 0.48753E+01 SP= 0.00E+00 SK= 0.00E+00
3053 T= 348. E= -.73647578E+03 F= -.74129366E+03 E0= -.74129366E+03 EK= 0.48179E+01 SP= 0.00E+00 SK= 0.00E+00
3054 T= 349. E= -.73664455E+03 F= -.74146887E+03 E0= -.74146887E+03 EK= 0.48243E+01 SP= 0.00E+00 SK= 0.00E+00
3055 T= 360. E= -.73665876E+03 F= -.74163255E+03 E0= -.74163255E+03 EK= 0.49738E+01 SP= 0.00E+00 SK= 0.00E+00
3056 T= 358. E= -.73641792E+03 F= -.74137607E+03 E0= -.74137607E+03 EK= 0.49581E+01 SP= 0.00E+00 SK= 0.00E+00
3057 T= 367. E= -.73611146E+03 F= -.74118687E+03 E0= -.74118687E+03 EK= 0.50754E+01 SP= 0.00E+00 SK= 0.00E+00
3058 T= 356. E= -.73598049E+03 F= -.74090246E+03 E0= -.74090246E+03 EK= 0.49220E+01 SP= 0.00E+00 SK= 0.00E+00
3059 T= 376. E= -.73586084E+03 F= -.74105501E+03 E0= -.74105501E+03 EK= 0.51942E+01 SP= 0.00E+00 SK= 0.00E+00
3060 T= 376. E= -.73551179E+03 F= -.74071241E+03 E0= -.74071241E+03 EK= 0.52006E+01 SP= 0.00E+00 SK= 0.00E+00
3061 T= 385. E= -.73544806E+03 F= -.74077567E+03 E0= -.74077567E+03 EK= 0.53276E+01 SP= 0.00E+00 SK= 0.00E+00
3062 T= 390. E= -.73543966E+03 F= -.74083375E+03 E0= -.74083375E+03 EK= 0.53941E+01 SP= 0.00E+00 SK= 0.00E+00
3063 T= 385. E= -.73541291E+03 F= -.74074433E+03 E0= -.74074433E+03 EK= 0.53314E+01 SP= 0.00E+00 SK= 0.00E+00
3064 T= 364. E= -.73548055E+03 F= -.74052158E+03 E0= -.74052158E+03 EK= 0.50410E+01 SP= 0.00E+00 SK= 0.00E+00
3065 T= 351. E= -.73551138E+03 F= -.74037137E+03 E0= -.74037137E+03 EK= 0.48600E+01 SP= 0.00E+00 SK= 0.00E+00
3066 T= 367. E= -.73567454E+03 F= -.74074539E+03 E0= -.74074539E+03 EK= 0.50709E+01 SP= 0.00E+00 SK= 0.00E+00
3067 T= 354. E= -.73580080E+03 F= -.74069594E+03 E0= -.74069594E+03 EK= 0.48951E+01 SP= 0.00E+00 SK= 0.00E+00
3068 T= 365. E= -.73575767E+03 F= -.74081040E+03 E0= -.74081040E+03 EK= 0.50527E+01 SP= 0.00E+00 SK= 0.00E+00
3069 T= 412. E= -.73568940E+03 F= -.74138220E+03 E0= -.74138220E+03 EK= 0.56928E+01 SP= 0.00E+00 SK= 0.00E+00
3070 T= 413. E= -.73575676E+03 F= -.74147419E+03 E0= -.74147419E+03 EK= 0.57174E+01 SP= 0.00E+00 SK= 0.00E+00
3071 T= 376. E= -.73612847E+03 F= -.74132714E+03 E0= -.74132714E+03 EK= 0.51987E+01 SP= 0.00E+00 SK= 0.00E+00
3072 T= 367. E= -.73642574E+03 F= -.74150453E+03 E0= -.74150453E+03 EK= 0.50788E+01 SP= 0.00E+00 SK= 0.00E+00
3073 T= 371. E= -.73643272E+03 F= -.74157058E+03 E0= -.74157058E+03 EK= 0.51379E+01 SP= 0.00E+00 SK= 0.00E+00
3074 T= 375. E= -.73614394E+03 F= -.74133556E+03 E0= -.74133556E+03 EK= 0.51916E+01 SP= 0.00E+00 SK= 0.00E+00
3075 T= 383. E= -.73580804E+03 F= -.74110741E+03 E0= -.74110741E+03 EK= 0.52994E+01 SP= 0.00E+00 SK= 0.00E+00
3076 T= 385. E= -.73566616E+03 F= -.74098698E+03 E0= -.74098698E+03 EK= 0.53208E+01 SP= 0.00E+00 SK= 0.00E+00
3077 T= 399. E= -.73564413E+03 F= -.74116541E+03 E0= -.74116541E+03 EK= 0.55213E+01 SP= 0.00E+00 SK= 0.00E+00
3078 T= 407. E= -.73527148E+03 F= -.74090061E+03 E0= -.74090061E+03 EK= 0.56291E+01 SP= 0.00E+00 SK= 0.00E+00
3079 T= 395. E= -.73544078E+03 F= -.74091070E+03 E0= -.74091070E+03 EK= 0.54699E+01 SP= 0.00E+00 SK= 0.00E+00
3080 T= 392. E= -.73571314E+03 F= -.74114131E+03 E0= -.74114131E+03 EK= 0.54282E+01 SP= 0.00E+00 SK= 0.00E+00
3081 T= 403. E= -.73568060E+03 F= -.74125722E+03 E0= -.74125722E+03 EK= 0.55766E+01 SP= 0.00E+00 SK= 0.00E+00
3082 T= 391. E= -.73571865E+03 F= -.74112593E+03 E0= -.74112593E+03 EK= 0.54073E+01 SP= 0.00E+00 SK= 0.00E+00
3083 T= 394. E= -.73587707E+03 F= -.74132094E+03 E0= -.74132094E+03 EK= 0.54439E+01 SP= 0.00E+00 SK= 0.00E+00
3084 T= 405. E= -.73590818E+03 F= -.74151252E+03 E0= -.74151252E+03 EK= 0.56043E+01 SP= 0.00E+00 SK= 0.00E+00
3085 T= 392. E= -.73597611E+03 F= -.74139485E+03 E0= -.74139485E+03 EK= 0.54187E+01 SP= 0.00E+00 SK= 0.00E+00
3086 T= 392. E= -.73568087E+03 F= -.74110630E+03 E0= -.74110630E+03 EK= 0.54254E+01 SP= 0.00E+00 SK= 0.00E+00
3087 T= 382. E= -.73544935E+03 F= -.74072854E+03 E0= -.74072854E+03 EK= 0.52792E+01 SP= 0.00E+00 SK= 0.00E+00
3088 T= 375. E= -.73559869E+03 F= -.74079148E+03 E0= -.74079148E+03 EK= 0.51928E+01 SP= 0.00E+00 SK= 0.00E+00
3089 T= 370. E= -.73592882E+03 F= -.74105236E+03 E0= -.74105236E+03 EK= 0.51235E+01 SP= 0.00E+00 SK= 0.00E+00
3090 T= 368. E= -.73589910E+03 F= -.74098478E+03 E0= -.74098478E+03 EK= 0.50857E+01 SP= 0.00E+00 SK= 0.00E+00
3091 T= 374. E= -.73577686E+03 F= -.74094832E+03 E0= -.74094832E+03 EK= 0.51715E+01 SP= 0.00E+00 SK= 0.00E+00
3092 T= 356. E= -.73583474E+03 F= -.74075603E+03 E0= -.74075603E+03 EK= 0.49213E+01 SP= 0.00E+00 SK= 0.00E+00
3093 T= 360. E= -.73573918E+03 F= -.74071176E+03 E0= -.74071176E+03 EK= 0.49726E+01 SP= 0.00E+00 SK= 0.00E+00
3094 T= 392. E= -.73531704E+03 F= -.74073761E+03 E0= -.74073761E+03 EK= 0.54206E+01 SP= 0.00E+00 SK= 0.00E+00
3095 T= 406. E= -.73532441E+03 F= -.74094346E+03 E0= -.74094346E+03 EK= 0.56190E+01 SP= 0.00E+00 SK= 0.00E+00
3096 T= 393. E= -.73573288E+03 F= -.74116876E+03 E0= -.74116876E+03 EK= 0.54359E+01 SP= 0.00E+00 SK= 0.00E+00
3097 T= 405. E= -.73562201E+03 F= -.74122162E+03 E0= -.74122162E+03 EK= 0.55996E+01 SP= 0.00E+00 SK= 0.00E+00
3098 T= 424. E= -.73528683E+03 F= -.74114531E+03 E0= -.74114531E+03 EK= 0.58585E+01 SP= 0.00E+00 SK= 0.00E+00
3099 T= 427. E= -.73511964E+03 F= -.74102621E+03 E0= -.74102621E+03 EK= 0.59066E+01 SP= 0.00E+00 SK= 0.00E+00
3100 T= 423. E= -.73524058E+03 F= -.74109258E+03 E0= -.74109258E+03 EK= 0.58520E+01 SP= 0.00E+00 SK= 0.00E+00
3101 T= 373. E= -.73554910E+03 F= -.74070208E+03 E0= -.74070208E+03 EK= 0.51530E+01 SP= 0.00E+00 SK= 0.00E+00
3102 T= 357. E= -.73602480E+03 F= -.74096027E+03 E0= -.74096027E+03 EK= 0.49355E+01 SP= 0.00E+00 SK= 0.00E+00
3103 T= 349. E= -.73589843E+03 F= -.74073102E+03 E0= -.74073102E+03 EK= 0.48326E+01 SP= 0.00E+00 SK= 0.00E+00
3104 T= 400. E= -.73593112E+03 F= -.74145727E+03 E0= -.74145727E+03 EK= 0.55262E+01 SP= 0.00E+00 SK= 0.00E+00
3105 T= 406. E= -.73601968E+03 F= -.74163718E+03 E0= -.74163718E+03 EK= 0.56175E+01 SP= 0.00E+00 SK= 0.00E+00
3106 T= 416. E= -.73644063E+03 F= -.74218939E+03 E0= -.74218939E+03 EK= 0.57488E+01 SP= 0.00E+00 SK= 0.00E+00
3107 T= 398. E= -.73681988E+03 F= -.74232148E+03 E0= -.74232148E+03 EK= 0.55016E+01 SP= 0.00E+00 SK= 0.00E+00
3108 T= 373. E= -.73723464E+03 F= -.74239160E+03 E0= -.74239160E+03 EK= 0.51570E+01 SP= 0.00E+00 SK= 0.00E+00
3109 T= 334. E= -.73747432E+03 F= -.74209013E+03 E0= -.74209013E+03 EK= 0.46158E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.697758792017E+03 0.43025E+02 -0.10066E+04 5120 0.210E+02
DAV: 2 -0.746735485443E+03 -0.48977E+02 -0.48944E+02 5936 0.406E+01
DAV: 3 -0.747240687024E+03 -0.50520E+00 -0.50508E+00 6064 0.441E+00
DAV: 4 -0.747252163356E+03 -0.11476E-01 -0.11475E-01 6048 0.582E-01 0.155E+01
DAV: 5 -0.743061379129E+03 0.41908E+01 -0.44317E+00 6080 0.651E+00 0.839E+00
DAV: 6 -0.742219781450E+03 0.84160E+00 -0.61592E+00 6000 0.624E+00 0.235E+00
DAV: 7 -0.742291741918E+03 -0.71960E-01 -0.11870E+00 5952 0.260E+00 0.176E+00
DAV: 8 -0.742294085384E+03 -0.23435E-02 -0.10722E-01 5952 0.727E-01 0.939E-01
DAV: 9 -0.742293856066E+03 0.22932E-03 -0.25270E-02 6016 0.458E-01 0.481E-01
DAV: 10 -0.742292231260E+03 0.16248E-02 -0.10621E-02 6544 0.347E-01 0.113E-01
DAV: 11 -0.742292348888E+03 -0.11763E-03 -0.37204E-03 6016 0.138E-01 0.588E-02
DAV: 12 -0.742292367994E+03 -0.19106E-04 -0.25961E-04 6016 0.350E-02 0.402E-02
DAV: 13 -0.742292372692E+03 -0.46987E-05 -0.11028E-04 5968 0.278E-02 0.210E-02
DAV: 14 -0.742292372973E+03 -0.28035E-06 -0.16049E-05 3856 0.142E-02
3110 T= 331. E= -.73770883E+03 F= -.74229237E+03 E0= -.74229632E+03 EK= 0.45835E+01 SP= 0.00E+00 SK= 0.00E+00
3111 T= 341. E= -.73736311E+03 F= -.74207974E+03 E0= -.74207974E+03 EK= 0.47166E+01 SP= 0.00E+00 SK= 0.00E+00
3112 T= 350. E= -.73714539E+03 F= -.74198365E+03 E0= -.74198365E+03 EK= 0.48383E+01 SP= 0.00E+00 SK= 0.00E+00
3113 T= 339. E= -.73705655E+03 F= -.74174944E+03 E0= -.74174944E+03 EK= 0.46929E+01 SP= 0.00E+00 SK= 0.00E+00
3114 T= 333. E= -.73703899E+03 F= -.74164863E+03 E0= -.74164863E+03 EK= 0.46096E+01 SP= 0.00E+00 SK= 0.00E+00
3115 T= 327. E= -.73706889E+03 F= -.74159133E+03 E0= -.74159133E+03 EK= 0.45224E+01 SP= 0.00E+00 SK= 0.00E+00
3116 T= 334. E= -.73674379E+03 F= -.74136964E+03 E0= -.74136964E+03 EK= 0.46259E+01 SP= 0.00E+00 SK= 0.00E+00
3117 T= 365. E= -.73652717E+03 F= -.74157393E+03 E0= -.74157393E+03 EK= 0.50468E+01 SP= 0.00E+00 SK= 0.00E+00
3118 T= 388. E= -.73614380E+03 F= -.74151404E+03 E0= -.74151404E+03 EK= 0.53702E+01 SP= 0.00E+00 SK= 0.00E+00
3119 T= 419. E= -.73586398E+03 F= -.74165743E+03 E0= -.74165743E+03 EK= 0.57935E+01 SP= 0.00E+00 SK= 0.00E+00
3120 T= 402. E= -.73559034E+03 F= -.74115648E+03 E0= -.74115648E+03 EK= 0.55661E+01 SP= 0.00E+00 SK= 0.00E+00
3121 T= 399. E= -.73611272E+03 F= -.74163065E+03 E0= -.74163065E+03 EK= 0.55179E+01 SP= 0.00E+00 SK= 0.00E+00
3122 T= 372. E= -.73626671E+03 F= -.74140779E+03 E0= -.74140779E+03 EK= 0.51411E+01 SP= 0.00E+00 SK= 0.00E+00
3123 T= 383. E= -.73617916E+03 F= -.74147005E+03 E0= -.74147005E+03 EK= 0.52909E+01 SP= 0.00E+00 SK= 0.00E+00
3124 T= 376. E= -.73601700E+03 F= -.74122218E+03 E0= -.74122218E+03 EK= 0.52052E+01 SP= 0.00E+00 SK= 0.00E+00
3125 T= 371. E= -.73635201E+03 F= -.74148130E+03 E0= -.74148130E+03 EK= 0.51293E+01 SP= 0.00E+00 SK= 0.00E+00
3126 T= 351. E= -.73629171E+03 F= -.74114065E+03 E0= -.74114065E+03 EK= 0.48489E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721431881326E+03 0.20860E+02 -0.59593E+03 5120 0.162E+02
DAV: 2 -0.744692873937E+03 -0.23261E+02 -0.23251E+02 6016 0.281E+01
DAV: 3 -0.744915447498E+03 -0.22257E+00 -0.22253E+00 6016 0.290E+00
DAV: 4 -0.744920941530E+03 -0.54940E-02 -0.54933E-02 6016 0.394E-01 0.118E+01
DAV: 5 -0.742059842193E+03 0.28611E+01 -0.32743E+00 6080 0.546E+00 0.629E+00
DAV: 6 -0.741496924340E+03 0.56292E+00 -0.41373E+00 5968 0.512E+00 0.187E+00
DAV: 7 -0.741530426093E+03 -0.33502E-01 -0.78162E-01 5872 0.213E+00 0.146E+00
DAV: 8 -0.741532474737E+03 -0.20486E-02 -0.76844E-02 5872 0.624E-01 0.674E-01
DAV: 9 -0.741530491547E+03 0.19832E-02 -0.11382E-02 6000 0.264E-01 0.313E-01
DAV: 10 -0.741530085097E+03 0.40645E-03 -0.34217E-03 6032 0.190E-01 0.852E-02
DAV: 11 -0.741530146649E+03 -0.61552E-04 -0.20748E-03 5952 0.107E-01 0.512E-02
DAV: 12 -0.741530143728E+03 0.29214E-05 -0.18283E-04 5904 0.302E-02 0.322E-02
DAV: 13 -0.741530143504E+03 0.22328E-06 -0.80260E-05 5600 0.225E-02
3127 T= 337. E= -.73686551E+03 F= -.74153014E+03 E0= -.74153409E+03 EK= 0.46646E+01 SP= 0.00E+00 SK= 0.00E+00
3128 T= 326. E= -.73664406E+03 F= -.74115356E+03 E0= -.74115356E+03 EK= 0.45095E+01 SP= 0.00E+00 SK= 0.00E+00
3129 T= 328. E= -.73665280E+03 F= -.74118456E+03 E0= -.74118456E+03 EK= 0.45318E+01 SP= 0.00E+00 SK= 0.00E+00
3130 T= 313. E= -.73680919E+03 F= -.74114428E+03 E0= -.74114428E+03 EK= 0.43351E+01 SP= 0.00E+00 SK= 0.00E+00
3131 T= 325. E= -.73679161E+03 F= -.74128941E+03 E0= -.74128941E+03 EK= 0.44978E+01 SP= 0.00E+00 SK= 0.00E+00
3132 T= 356. E= -.73639265E+03 F= -.74131475E+03 E0= -.74131475E+03 EK= 0.49221E+01 SP= 0.00E+00 SK= 0.00E+00
3133 T= 362. E= -.73632215E+03 F= -.74132938E+03 E0= -.74132938E+03 EK= 0.50072E+01 SP= 0.00E+00 SK= 0.00E+00
3134 T= 363. E= -.73621344E+03 F= -.74122963E+03 E0= -.74122963E+03 EK= 0.50162E+01 SP= 0.00E+00 SK= 0.00E+00
3135 T= 366. E= -.73617227E+03 F= -.74122945E+03 E0= -.74122945E+03 EK= 0.50572E+01 SP= 0.00E+00 SK= 0.00E+00
3136 T= 371. E= -.73619467E+03 F= -.74132648E+03 E0= -.74132648E+03 EK= 0.51318E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729578479223E+03 0.11952E+02 -0.40494E+03 5120 0.134E+02
DAV: 2 -0.744678011109E+03 -0.15100E+02 -0.15093E+02 6016 0.227E+01
DAV: 3 -0.744817930518E+03 -0.13992E+00 -0.13990E+00 6000 0.231E+00
DAV: 4 -0.744821400470E+03 -0.34700E-02 -0.34696E-02 6016 0.312E-01 0.111E+01
DAV: 5 -0.742172607723E+03 0.26488E+01 -0.30835E+00 6272 0.544E+00 0.580E+00
DAV: 6 -0.741642498295E+03 0.53011E+00 -0.37503E+00 5984 0.487E+00 0.169E+00
DAV: 7 -0.741672196467E+03 -0.29698E-01 -0.71662E-01 5872 0.206E+00 0.140E+00
DAV: 8 -0.741672047411E+03 0.14906E-03 -0.71291E-02 5936 0.623E-01 0.661E-01
DAV: 9 -0.741670713107E+03 0.13343E-02 -0.14815E-02 6000 0.301E-01 0.354E-01
DAV: 10 -0.741669550914E+03 0.11622E-02 -0.53326E-03 6000 0.245E-01 0.939E-02
DAV: 11 -0.741669601570E+03 -0.50656E-04 -0.25681E-03 6000 0.122E-01 0.467E-02
DAV: 12 -0.741669612187E+03 -0.10617E-04 -0.26600E-04 5968 0.344E-02 0.314E-02
DAV: 13 -0.741669609465E+03 0.27216E-05 -0.64724E-05 5520 0.219E-02
3137 T= 388. E= -.73630684E+03 F= -.74166961E+03 E0= -.74167374E+03 EK= 0.53628E+01 SP= 0.00E+00 SK= 0.00E+00
3138 T= 404. E= -.73600576E+03 F= -.74159287E+03 E0= -.74159287E+03 EK= 0.55871E+01 SP= 0.00E+00 SK= 0.00E+00
3139 T= 406. E= -.73625808E+03 F= -.74186902E+03 E0= -.74186902E+03 EK= 0.56109E+01 SP= 0.00E+00 SK= 0.00E+00
3140 T= 390. E= -.73662920E+03 F= -.74201708E+03 E0= -.74201708E+03 EK= 0.53879E+01 SP= 0.00E+00 SK= 0.00E+00
3141 T= 391. E= -.73682312E+03 F= -.74223449E+03 E0= -.74223449E+03 EK= 0.54114E+01 SP= 0.00E+00 SK= 0.00E+00
3142 T= 367. E= -.73694011E+03 F= -.74201038E+03 E0= -.74201038E+03 EK= 0.50703E+01 SP= 0.00E+00 SK= 0.00E+00
3143 T= 340. E= -.73732935E+03 F= -.74202815E+03 E0= -.74202815E+03 EK= 0.46988E+01 SP= 0.00E+00 SK= 0.00E+00
3144 T= 319. E= -.73768907E+03 F= -.74209476E+03 E0= -.74209476E+03 EK= 0.44057E+01 SP= 0.00E+00 SK= 0.00E+00
3145 T= 310. E= -.73758358E+03 F= -.74187342E+03 E0= -.74187342E+03 EK= 0.42898E+01 SP= 0.00E+00 SK= 0.00E+00
3146 T= 319. E= -.73739812E+03 F= -.74181300E+03 E0= -.74181300E+03 EK= 0.44149E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730031254145E+03 0.11638E+02 -0.39798E+03 5120 0.133E+02
DAV: 2 -0.744415094621E+03 -0.14384E+02 -0.14378E+02 5984 0.223E+01
DAV: 3 -0.744546283052E+03 -0.13119E+00 -0.13117E+00 6048 0.224E+00
DAV: 4 -0.744549338181E+03 -0.30551E-02 -0.30548E-02 6048 0.297E-01 0.106E+01
DAV: 5 -0.742264136859E+03 0.22852E+01 -0.26486E+00 6080 0.518E+00 0.564E+00
DAV: 6 -0.741789551489E+03 0.47459E+00 -0.31548E+00 5920 0.455E+00 0.173E+00
DAV: 7 -0.741815721690E+03 -0.26170E-01 -0.61103E-01 5904 0.191E+00 0.123E+00
DAV: 8 -0.741814520031E+03 0.12017E-02 -0.63582E-02 5920 0.587E-01 0.558E-01
DAV: 9 -0.741813233009E+03 0.12870E-02 -0.11671E-02 6016 0.271E-01 0.301E-01
DAV: 10 -0.741812553891E+03 0.67912E-03 -0.37948E-03 6080 0.216E-01 0.762E-02
DAV: 11 -0.741812595494E+03 -0.41603E-04 -0.18581E-03 6000 0.106E-01 0.438E-02
DAV: 12 -0.741812602568E+03 -0.70742E-05 -0.18625E-04 6000 0.296E-02 0.311E-02
DAV: 13 -0.741812598896E+03 0.36724E-05 -0.58406E-05 5696 0.198E-02
3147 T= 312. E= -.73750400E+03 F= -.74181260E+03 E0= -.74181652E+03 EK= 0.43086E+01 SP= 0.00E+00 SK= 0.00E+00
3148 T= 273. E= -.73731374E+03 F= -.74108935E+03 E0= -.74108935E+03 EK= 0.37756E+01 SP= 0.00E+00 SK= 0.00E+00
3149 T= 277. E= -.73722600E+03 F= -.74106383E+03 E0= -.74106383E+03 EK= 0.38378E+01 SP= 0.00E+00 SK= 0.00E+00
3150 T= 321. E= -.73688025E+03 F= -.74131962E+03 E0= -.74131962E+03 EK= 0.44394E+01 SP= 0.00E+00 SK= 0.00E+00
3151 T= 357. E= -.73648736E+03 F= -.74142130E+03 E0= -.74142130E+03 EK= 0.49339E+01 SP= 0.00E+00 SK= 0.00E+00
3152 T= 389. E= -.73626446E+03 F= -.74164774E+03 E0= -.74164774E+03 EK= 0.53833E+01 SP= 0.00E+00 SK= 0.00E+00
3153 T= 409. E= -.73616397E+03 F= -.74181974E+03 E0= -.74181974E+03 EK= 0.56558E+01 SP= 0.00E+00 SK= 0.00E+00
3154 T= 394. E= -.73622180E+03 F= -.74166677E+03 E0= -.74166677E+03 EK= 0.54450E+01 SP= 0.00E+00 SK= 0.00E+00
3155 T= 353. E= -.73659412E+03 F= -.74147954E+03 E0= -.74147954E+03 EK= 0.48854E+01 SP= 0.00E+00 SK= 0.00E+00
3156 T= 349. E= -.73664102E+03 F= -.74146934E+03 E0= -.74146934E+03 EK= 0.48283E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727648451481E+03 0.14164E+02 -0.46081E+03 5120 0.143E+02
DAV: 2 -0.744589049485E+03 -0.16941E+02 -0.16935E+02 6000 0.240E+01
DAV: 3 -0.744745342219E+03 -0.15629E+00 -0.15627E+00 5984 0.242E+00
DAV: 4 -0.744749055498E+03 -0.37133E-02 -0.37130E-02 6016 0.326E-01 0.112E+01
DAV: 5 -0.742170878734E+03 0.25782E+01 -0.30458E+00 6000 0.530E+00 0.593E+00
DAV: 6 -0.741641151423E+03 0.52973E+00 -0.34898E+00 5920 0.478E+00 0.179E+00
DAV: 7 -0.741673063123E+03 -0.31912E-01 -0.70133E-01 5888 0.201E+00 0.137E+00
DAV: 8 -0.741671910456E+03 0.11527E-02 -0.73852E-02 5904 0.631E-01 0.625E-01
DAV: 9 -0.741669788268E+03 0.21222E-02 -0.11838E-02 6000 0.258E-01 0.307E-01
DAV: 10 -0.741669393177E+03 0.39509E-03 -0.29304E-03 6032 0.181E-01 0.809E-02
DAV: 11 -0.741669447906E+03 -0.54729E-04 -0.18183E-03 6016 0.100E-01 0.491E-02
DAV: 12 -0.741669445909E+03 0.19975E-05 -0.16632E-04 5904 0.280E-02 0.323E-02
DAV: 13 -0.741669444291E+03 0.16178E-05 -0.66587E-05 5472 0.203E-02
3157 T= 384. E= -.73635673E+03 F= -.74166944E+03 E0= -.74167354E+03 EK= 0.53127E+01 SP= 0.00E+00 SK= 0.00E+00
3158 T= 398. E= -.73604355E+03 F= -.74154494E+03 E0= -.74154494E+03 EK= 0.55014E+01 SP= 0.00E+00 SK= 0.00E+00
3159 T= 403. E= -.73589159E+03 F= -.74146010E+03 E0= -.74146010E+03 EK= 0.55685E+01 SP= 0.00E+00 SK= 0.00E+00
3160 T= 376. E= -.73616614E+03 F= -.74136927E+03 E0= -.74136927E+03 EK= 0.52031E+01 SP= 0.00E+00 SK= 0.00E+00
3161 T= 356. E= -.73625193E+03 F= -.74117729E+03 E0= -.74117729E+03 EK= 0.49254E+01 SP= 0.00E+00 SK= 0.00E+00
3162 T= 384. E= -.73589824E+03 F= -.74120670E+03 E0= -.74120670E+03 EK= 0.53085E+01 SP= 0.00E+00 SK= 0.00E+00
3163 T= 402. E= -.73570050E+03 F= -.74126332E+03 E0= -.74126332E+03 EK= 0.55628E+01 SP= 0.00E+00 SK= 0.00E+00
3164 T= 410. E= -.73525292E+03 F= -.74092215E+03 E0= -.74092215E+03 EK= 0.56692E+01 SP= 0.00E+00 SK= 0.00E+00
3165 T= 384. E= -.73534413E+03 F= -.74065217E+03 E0= -.74065217E+03 EK= 0.53080E+01 SP= 0.00E+00 SK= 0.00E+00
3166 T= 365. E= -.73559096E+03 F= -.74064044E+03 E0= -.74064044E+03 EK= 0.50495E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727667201079E+03 0.14002E+02 -0.41299E+03 5120 0.135E+02
DAV: 2 -0.743261348277E+03 -0.15594E+02 -0.15588E+02 6016 0.231E+01
DAV: 3 -0.743406109377E+03 -0.14476E+00 -0.14474E+00 6000 0.236E+00
DAV: 4 -0.743409732414E+03 -0.36230E-02 -0.36227E-02 6048 0.318E-01 0.113E+01
DAV: 5 -0.740999316330E+03 0.24104E+01 -0.27591E+00 5968 0.475E+00 0.604E+00
DAV: 6 -0.740478948441E+03 0.52037E+00 -0.33993E+00 5936 0.475E+00 0.160E+00
DAV: 7 -0.740517716455E+03 -0.38768E-01 -0.70552E-01 5952 0.191E+00 0.142E+00
DAV: 8 -0.740516179911E+03 0.15365E-02 -0.52410E-02 5920 0.501E-01 0.763E-01
DAV: 9 -0.740513158241E+03 0.30217E-02 -0.15513E-02 5952 0.291E-01 0.338E-01
DAV: 10 -0.740512714738E+03 0.44350E-03 -0.32278E-03 6064 0.202E-01 0.112E-01
DAV: 11 -0.740512725878E+03 -0.11140E-04 -0.31625E-03 6016 0.148E-01 0.619E-02
DAV: 12 -0.740512708656E+03 0.17222E-04 -0.48232E-04 5952 0.503E-02 0.337E-02
DAV: 13 -0.740512701338E+03 0.73181E-05 -0.77599E-05 5984 0.206E-02
3167 T= 392. E= -.73509335E+03 F= -.74051270E+03 E0= -.74051662E+03 EK= 0.54194E+01 SP= 0.00E+00 SK= 0.00E+00
3168 T= 422. E= -.73492837E+03 F= -.74076852E+03 E0= -.74076852E+03 EK= 0.58401E+01 SP= 0.00E+00 SK= 0.00E+00
3169 T= 420. E= -.73511272E+03 F= -.74092643E+03 E0= -.74092643E+03 EK= 0.58137E+01 SP= 0.00E+00 SK= 0.00E+00
3170 T= 436. E= -.73520637E+03 F= -.74123325E+03 E0= -.74123325E+03 EK= 0.60269E+01 SP= 0.00E+00 SK= 0.00E+00
3171 T= 427. E= -.73530261E+03 F= -.74120920E+03 E0= -.74120920E+03 EK= 0.59066E+01 SP= 0.00E+00 SK= 0.00E+00
3172 T= 419. E= -.73514439E+03 F= -.74093798E+03 E0= -.74093798E+03 EK= 0.57936E+01 SP= 0.00E+00 SK= 0.00E+00
3173 T= 405. E= -.73508724E+03 F= -.74068721E+03 E0= -.74068721E+03 EK= 0.56000E+01 SP= 0.00E+00 SK= 0.00E+00
3174 T= 370. E= -.73522811E+03 F= -.74034586E+03 E0= -.74034586E+03 EK= 0.51177E+01 SP= 0.00E+00 SK= 0.00E+00
3175 T= 354. E= -.73534139E+03 F= -.74024036E+03 E0= -.74024036E+03 EK= 0.48990E+01 SP= 0.00E+00 SK= 0.00E+00
3176 T= 362. E= -.73540088E+03 F= -.74041182E+03 E0= -.74041182E+03 EK= 0.50109E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726998271341E+03 0.13514E+02 -0.46309E+03 5120 0.143E+02
DAV: 2 -0.743918476182E+03 -0.16920E+02 -0.16912E+02 5904 0.240E+01
DAV: 3 -0.744089509389E+03 -0.17103E+00 -0.17100E+00 6128 0.251E+00
DAV: 4 -0.744093421694E+03 -0.39123E-02 -0.39118E-02 6016 0.335E-01 0.125E+01
DAV: 5 -0.740939007750E+03 0.31544E+01 -0.35548E+00 5952 0.557E+00 0.655E+00
DAV: 6 -0.740264552008E+03 0.67446E+00 -0.40130E+00 6016 0.539E+00 0.188E+00
DAV: 7 -0.740308600885E+03 -0.44049E-01 -0.89481E-01 5952 0.217E+00 0.158E+00
DAV: 8 -0.740304070387E+03 0.45305E-02 -0.70602E-02 6000 0.592E-01 0.840E-01
DAV: 9 -0.740299436093E+03 0.46343E-02 -0.20620E-02 6016 0.334E-01 0.364E-01
DAV: 10 -0.740298468836E+03 0.96726E-03 -0.29875E-03 6224 0.240E-01 0.125E-01
DAV: 11 -0.740298383206E+03 0.85630E-04 -0.42165E-03 6016 0.193E-01 0.712E-02
DAV: 12 -0.740298359030E+03 0.24176E-04 -0.82782E-04 6000 0.678E-02 0.426E-02
DAV: 13 -0.740298339919E+03 0.19111E-04 -0.91808E-05 6048 0.228E-02 0.266E-02
DAV: 14 -0.740298323470E+03 0.16449E-04 -0.62963E-05 5680 0.327E-02 0.156E-02
DAV: 15 -0.740298320846E+03 0.26245E-05 -0.31447E-05 4672 0.155E-02
3177 T= 373. E= -.73513713E+03 F= -.74029832E+03 E0= -.74030221E+03 EK= 0.51612E+01 SP= 0.00E+00 SK= 0.00E+00
3178 T= 393. E= -.73554562E+03 F= -.74097985E+03 E0= -.74097985E+03 EK= 0.54342E+01 SP= 0.00E+00 SK= 0.00E+00
3179 T= 428. E= -.73565175E+03 F= -.74156936E+03 E0= -.74156936E+03 EK= 0.59176E+01 SP= 0.00E+00 SK= 0.00E+00
3180 T= 451. E= -.73550196E+03 F= -.74173852E+03 E0= -.74173852E+03 EK= 0.62366E+01 SP= 0.00E+00 SK= 0.00E+00
3181 T= 436. E= -.73550327E+03 F= -.74153315E+03 E0= -.74153315E+03 EK= 0.60299E+01 SP= 0.00E+00 SK= 0.00E+00
3182 T= 410. E= -.73552329E+03 F= -.74119492E+03 E0= -.74119492E+03 EK= 0.56716E+01 SP= 0.00E+00 SK= 0.00E+00
3183 T= 391. E= -.73553871E+03 F= -.74094874E+03 E0= -.74094874E+03 EK= 0.54100E+01 SP= 0.00E+00 SK= 0.00E+00
3184 T= 403. E= -.73511333E+03 F= -.74068595E+03 E0= -.74068595E+03 EK= 0.55726E+01 SP= 0.00E+00 SK= 0.00E+00
3185 T= 430. E= -.73478025E+03 F= -.74072203E+03 E0= -.74072203E+03 EK= 0.59418E+01 SP= 0.00E+00 SK= 0.00E+00
3186 T= 421. E= -.73497037E+03 F= -.74078674E+03 E0= -.74078674E+03 EK= 0.58164E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723545903453E+03 0.16752E+02 -0.53167E+03 5120 0.153E+02
DAV: 2 -0.744124812346E+03 -0.20579E+02 -0.20571E+02 6016 0.264E+01
DAV: 3 -0.744318820492E+03 -0.19401E+00 -0.19398E+00 6016 0.272E+00
DAV: 4 -0.744323743108E+03 -0.49226E-02 -0.49221E-02 6032 0.370E-01 0.122E+01
DAV: 5 -0.741315667371E+03 0.30081E+01 -0.34869E+00 6112 0.574E+00 0.644E+00
DAV: 6 -0.740703151856E+03 0.61252E+00 -0.41274E+00 5968 0.527E+00 0.196E+00
DAV: 7 -0.740741531027E+03 -0.38379E-01 -0.81992E-01 5952 0.209E+00 0.154E+00
DAV: 8 -0.740739736334E+03 0.17947E-02 -0.82860E-02 5936 0.649E-01 0.672E-01
DAV: 9 -0.740737057799E+03 0.26785E-02 -0.12399E-02 6016 0.274E-01 0.314E-01
DAV: 10 -0.740736337141E+03 0.72066E-03 -0.43404E-03 6064 0.221E-01 0.826E-02
DAV: 11 -0.740736429912E+03 -0.92772E-04 -0.24263E-03 6016 0.116E-01 0.592E-02
DAV: 12 -0.740736414825E+03 0.15088E-04 -0.20654E-04 5920 0.319E-02 0.384E-02
DAV: 13 -0.740736409944E+03 0.48810E-05 -0.12818E-04 6016 0.263E-02 0.201E-02
DAV: 14 -0.740736406522E+03 0.34218E-05 -0.12307E-05 4048 0.182E-02
3187 T= 414. E= -.73500387E+03 F= -.74073641E+03 E0= -.74074028E+03 EK= 0.57325E+01 SP= 0.00E+00 SK= 0.00E+00
3188 T= 446. E= -.73455642E+03 F= -.74072872E+03 E0= -.74072872E+03 EK= 0.61723E+01 SP= 0.00E+00 SK= 0.00E+00
3189 T= 461. E= -.73417411E+03 F= -.74055517E+03 E0= -.74055517E+03 EK= 0.63811E+01 SP= 0.00E+00 SK= 0.00E+00
3190 T= 447. E= -.73413812E+03 F= -.74031450E+03 E0= -.74031450E+03 EK= 0.61764E+01 SP= 0.00E+00 SK= 0.00E+00
3191 T= 421. E= -.73445140E+03 F= -.74026846E+03 E0= -.74026846E+03 EK= 0.58171E+01 SP= 0.00E+00 SK= 0.00E+00
3192 T= 404. E= -.73457607E+03 F= -.74015707E+03 E0= -.74015707E+03 EK= 0.55810E+01 SP= 0.00E+00 SK= 0.00E+00
3193 T= 410. E= -.73470251E+03 F= -.74037246E+03 E0= -.74037246E+03 EK= 0.56699E+01 SP= 0.00E+00 SK= 0.00E+00
3194 T= 396. E= -.73489223E+03 F= -.74037033E+03 E0= -.74037033E+03 EK= 0.54781E+01 SP= 0.00E+00 SK= 0.00E+00
3195 T= 371. E= -.73530969E+03 F= -.74044711E+03 E0= -.74044711E+03 EK= 0.51374E+01 SP= 0.00E+00 SK= 0.00E+00
3196 T= 361. E= -.73555426E+03 F= -.74054533E+03 E0= -.74054533E+03 EK= 0.49911E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724158591291E+03 0.16578E+02 -0.49179E+03 5120 0.147E+02
DAV: 2 -0.743484946805E+03 -0.19326E+02 -0.19318E+02 5888 0.255E+01
DAV: 3 -0.743691619430E+03 -0.20667E+00 -0.20664E+00 6144 0.272E+00
DAV: 4 -0.743696445399E+03 -0.48260E-02 -0.48255E-02 6016 0.368E-01 0.116E+01
DAV: 5 -0.741048941052E+03 0.26475E+01 -0.32180E+00 6128 0.557E+00 0.620E+00
DAV: 6 -0.740542161167E+03 0.50678E+00 -0.38002E+00 6000 0.507E+00 0.194E+00
DAV: 7 -0.740570445156E+03 -0.28284E-01 -0.78619E-01 5968 0.218E+00 0.144E+00
DAV: 8 -0.740570290020E+03 0.15514E-03 -0.94481E-02 5952 0.727E-01 0.614E-01
DAV: 9 -0.740567175636E+03 0.31144E-02 -0.14605E-02 6016 0.282E-01 0.311E-01
DAV: 10 -0.740566814039E+03 0.36160E-03 -0.34769E-03 6016 0.194E-01 0.903E-02
DAV: 11 -0.740566865825E+03 -0.51786E-04 -0.26190E-03 5984 0.128E-01 0.644E-02
DAV: 12 -0.740566849224E+03 0.16601E-04 -0.34243E-04 5904 0.402E-02 0.405E-02
DAV: 13 -0.740566839805E+03 0.94199E-05 -0.11283E-04 5936 0.266E-02 0.183E-02
DAV: 14 -0.740566840308E+03 -0.50353E-06 -0.24031E-05 4256 0.175E-02
3197 T= 385. E= -.73524846E+03 F= -.74056684E+03 E0= -.74057074E+03 EK= 0.53184E+01 SP= 0.00E+00 SK= 0.00E+00
3198 T= 409. E= -.73497101E+03 F= -.74062385E+03 E0= -.74062385E+03 EK= 0.56528E+01 SP= 0.00E+00 SK= 0.00E+00
3199 T= 396. E= -.73496375E+03 F= -.74043936E+03 E0= -.74043936E+03 EK= 0.54756E+01 SP= 0.00E+00 SK= 0.00E+00
3200 T= 390. E= -.73512766E+03 F= -.74052082E+03 E0= -.74052082E+03 EK= 0.53932E+01 SP= 0.00E+00 SK= 0.00E+00
3201 T= 388. E= -.73523176E+03 F= -.74059850E+03 E0= -.74059850E+03 EK= 0.53667E+01 SP= 0.00E+00 SK= 0.00E+00
3202 T= 404. E= -.73535543E+03 F= -.74094424E+03 E0= -.74094424E+03 EK= 0.55888E+01 SP= 0.00E+00 SK= 0.00E+00
3203 T= 418. E= -.73546534E+03 F= -.74124832E+03 E0= -.74124832E+03 EK= 0.57830E+01 SP= 0.00E+00 SK= 0.00E+00
3204 T= 430. E= -.73558012E+03 F= -.74153070E+03 E0= -.74153070E+03 EK= 0.59506E+01 SP= 0.00E+00 SK= 0.00E+00
3205 T= 414. E= -.73584036E+03 F= -.74156015E+03 E0= -.74156015E+03 EK= 0.57198E+01 SP= 0.00E+00 SK= 0.00E+00
3206 T= 389. E= -.73598819E+03 F= -.74137001E+03 E0= -.74137001E+03 EK= 0.53818E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722681830849E+03 0.17885E+02 -0.55208E+03 5120 0.156E+02
DAV: 2 -0.744392543255E+03 -0.21711E+02 -0.21701E+02 6016 0.270E+01
DAV: 3 -0.744600738487E+03 -0.20820E+00 -0.20816E+00 6016 0.282E+00
DAV: 4 -0.744606003801E+03 -0.52653E-02 -0.52647E-02 6016 0.385E-01 0.119E+01
DAV: 5 -0.741695426805E+03 0.29106E+01 -0.34198E+00 6112 0.534E+00 0.629E+00
DAV: 6 -0.741088722494E+03 0.60670E+00 -0.39973E+00 5984 0.495E+00 0.182E+00
DAV: 7 -0.741126300700E+03 -0.37578E-01 -0.77800E-01 5952 0.209E+00 0.148E+00
DAV: 8 -0.741126348351E+03 -0.47650E-04 -0.72467E-02 5952 0.613E-01 0.697E-01
DAV: 9 -0.741123353705E+03 0.29946E-02 -0.14210E-02 5968 0.287E-01 0.324E-01
DAV: 10 -0.741123000817E+03 0.35289E-03 -0.34109E-03 6080 0.198E-01 0.936E-02
DAV: 11 -0.741123053099E+03 -0.52282E-04 -0.25234E-03 6016 0.124E-01 0.616E-02
DAV: 12 -0.741123043053E+03 0.10046E-04 -0.29072E-04 5920 0.363E-02 0.420E-02
DAV: 13 -0.741123031134E+03 0.11919E-04 -0.91255E-05 5568 0.243E-02 0.190E-02
DAV: 14 -0.741123029321E+03 0.18128E-05 -0.24858E-05 4032 0.201E-02
3207 T= 374. E= -.73594552E+03 F= -.74112303E+03 E0= -.74112697E+03 EK= 0.51775E+01 SP= 0.00E+00 SK= 0.00E+00
3208 T= 379. E= -.73567568E+03 F= -.74091615E+03 E0= -.74091615E+03 EK= 0.52405E+01 SP= 0.00E+00 SK= 0.00E+00
3209 T= 383. E= -.73561132E+03 F= -.74090596E+03 E0= -.74090596E+03 EK= 0.52946E+01 SP= 0.00E+00 SK= 0.00E+00
3210 T= 381. E= -.73561319E+03 F= -.74088165E+03 E0= -.74088165E+03 EK= 0.52685E+01 SP= 0.00E+00 SK= 0.00E+00
3211 T= 370. E= -.73557345E+03 F= -.74068794E+03 E0= -.74068794E+03 EK= 0.51145E+01 SP= 0.00E+00 SK= 0.00E+00
3212 T= 373. E= -.73539007E+03 F= -.74054219E+03 E0= -.74054219E+03 EK= 0.51521E+01 SP= 0.00E+00 SK= 0.00E+00
3213 T= 368. E= -.73543265E+03 F= -.74052512E+03 E0= -.74052512E+03 EK= 0.50925E+01 SP= 0.00E+00 SK= 0.00E+00
3214 T= 366. E= -.73558377E+03 F= -.74064621E+03 E0= -.74064621E+03 EK= 0.50624E+01 SP= 0.00E+00 SK= 0.00E+00
3215 T= 392. E= -.73554644E+03 F= -.74096299E+03 E0= -.74096299E+03 EK= 0.54166E+01 SP= 0.00E+00 SK= 0.00E+00
3216 T= 376. E= -.73569469E+03 F= -.74089522E+03 E0= -.74089522E+03 EK= 0.52005E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726314756762E+03 0.14808E+02 -0.47703E+03 5120 0.145E+02
DAV: 2 -0.744054123819E+03 -0.17739E+02 -0.17732E+02 6016 0.245E+01
DAV: 3 -0.744223731248E+03 -0.16961E+00 -0.16958E+00 6016 0.254E+00
DAV: 4 -0.744228109990E+03 -0.43787E-02 -0.43783E-02 6032 0.344E-01 0.113E+01
DAV: 5 -0.741615768884E+03 0.26123E+01 -0.28446E+00 6128 0.521E+00 0.598E+00
DAV: 6 -0.741052046396E+03 0.56372E+00 -0.36559E+00 5952 0.496E+00 0.172E+00
DAV: 7 -0.741087591879E+03 -0.35545E-01 -0.73894E-01 5904 0.201E+00 0.142E+00
DAV: 8 -0.741086503543E+03 0.10883E-02 -0.58142E-02 5984 0.544E-01 0.733E-01
DAV: 9 -0.741084521025E+03 0.19825E-02 -0.16051E-02 6016 0.335E-01 0.349E-01
DAV: 10 -0.741083080993E+03 0.14400E-02 -0.51183E-03 6304 0.253E-01 0.110E-01
DAV: 11 -0.741083121830E+03 -0.40837E-04 -0.35543E-03 5984 0.149E-01 0.604E-02
DAV: 12 -0.741083108573E+03 0.13257E-04 -0.39340E-04 6016 0.437E-02 0.399E-02
DAV: 13 -0.741083090624E+03 0.17949E-04 -0.10602E-04 5952 0.286E-02 0.183E-02
DAV: 14 -0.741083085992E+03 0.46324E-05 -0.20940E-05 4336 0.232E-02
3217 T= 377. E= -.73587201E+03 F= -.74108309E+03 E0= -.74108700E+03 EK= 0.52111E+01 SP= 0.00E+00 SK= 0.00E+00
3218 T= 388. E= -.73580891E+03 F= -.74117925E+03 E0= -.74117925E+03 EK= 0.53703E+01 SP= 0.00E+00 SK= 0.00E+00
3219 T= 401. E= -.73575836E+03 F= -.74130499E+03 E0= -.74130499E+03 EK= 0.55466E+01 SP= 0.00E+00 SK= 0.00E+00
3220 T= 422. E= -.73569239E+03 F= -.74153411E+03 E0= -.74153411E+03 EK= 0.58417E+01 SP= 0.00E+00 SK= 0.00E+00
3221 T= 426. E= -.73565031E+03 F= -.74154579E+03 E0= -.74154579E+03 EK= 0.58955E+01 SP= 0.00E+00 SK= 0.00E+00
3222 T= 410. E= -.73569878E+03 F= -.74137460E+03 E0= -.74137460E+03 EK= 0.56758E+01 SP= 0.00E+00 SK= 0.00E+00
3223 T= 406. E= -.73587087E+03 F= -.74148402E+03 E0= -.74148402E+03 EK= 0.56131E+01 SP= 0.00E+00 SK= 0.00E+00
3224 T= 405. E= -.73583753E+03 F= -.74144502E+03 E0= -.74144502E+03 EK= 0.56075E+01 SP= 0.00E+00 SK= 0.00E+00
3225 T= 387. E= -.73613456E+03 F= -.74148120E+03 E0= -.74148120E+03 EK= 0.53466E+01 SP= 0.00E+00 SK= 0.00E+00
3226 T= 387. E= -.73627192E+03 F= -.74162839E+03 E0= -.74162839E+03 EK= 0.53565E+01 SP= 0.00E+00 SK= 0.00E+00
3227 T= 379. E= -.73639608E+03 F= -.74163944E+03 E0= -.74163944E+03 EK= 0.52434E+01 SP= 0.00E+00 SK= 0.00E+00
3228 T= 363. E= -.73665721E+03 F= -.74167641E+03 E0= -.74167641E+03 EK= 0.50192E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721655852957E+03 0.19427E+02 -0.59057E+03 5120 0.161E+02
DAV: 2 -0.744935407469E+03 -0.23280E+02 -0.23269E+02 6016 0.281E+01
DAV: 3 -0.745158570597E+03 -0.22316E+00 -0.22313E+00 6016 0.292E+00
DAV: 4 -0.745163947028E+03 -0.53764E-02 -0.53759E-02 6016 0.393E-01 0.117E+01
DAV: 5 -0.742278130969E+03 0.28858E+01 -0.32709E+00 6128 0.559E+00 0.621E+00
DAV: 6 -0.741664211085E+03 0.61392E+00 -0.41849E+00 5968 0.526E+00 0.185E+00
DAV: 7 -0.741699969759E+03 -0.35759E-01 -0.83864E-01 5904 0.230E+00 0.148E+00
DAV: 8 -0.741699651137E+03 0.31862E-03 -0.85472E-02 5904 0.699E-01 0.730E-01
DAV: 9 -0.741697015543E+03 0.26356E-02 -0.18762E-02 6000 0.324E-01 0.373E-01
DAV: 10 -0.741695912625E+03 0.11029E-02 -0.47658E-03 6288 0.258E-01 0.123E-01
DAV: 11 -0.741695922619E+03 -0.99941E-05 -0.45061E-03 6000 0.172E-01 0.698E-02
DAV: 12 -0.741695905718E+03 0.16901E-04 -0.61247E-04 5952 0.532E-02 0.460E-02
DAV: 13 -0.741695877912E+03 0.27805E-04 -0.14094E-04 6016 0.314E-02 0.210E-02
DAV: 14 -0.741695873138E+03 0.47747E-05 -0.33319E-05 4480 0.244E-02
3229 T= 364. E= -.73665805E+03 F= -.74169587E+03 E0= -.74170039E+03 EK= 0.50378E+01 SP= 0.00E+00 SK= 0.00E+00
3230 T= 376. E= -.73637613E+03 F= -.74156992E+03 E0= -.74156992E+03 EK= 0.51938E+01 SP= 0.00E+00 SK= 0.00E+00
3231 T= 357. E= -.73650735E+03 F= -.74144081E+03 E0= -.74144081E+03 EK= 0.49335E+01 SP= 0.00E+00 SK= 0.00E+00
3232 T= 337. E= -.73646266E+03 F= -.74112181E+03 E0= -.74112181E+03 EK= 0.46592E+01 SP= 0.00E+00 SK= 0.00E+00
3233 T= 344. E= -.73614827E+03 F= -.74090659E+03 E0= -.74090659E+03 EK= 0.47583E+01 SP= 0.00E+00 SK= 0.00E+00
3234 T= 376. E= -.73583744E+03 F= -.74104122E+03 E0= -.74104122E+03 EK= 0.52038E+01 SP= 0.00E+00 SK= 0.00E+00
3235 T= 401. E= -.73571644E+03 F= -.74126054E+03 E0= -.74126054E+03 EK= 0.55441E+01 SP= 0.00E+00 SK= 0.00E+00
3236 T= 399. E= -.73587860E+03 F= -.74140284E+03 E0= -.74140284E+03 EK= 0.55242E+01 SP= 0.00E+00 SK= 0.00E+00
3237 T= 379. E= -.73616135E+03 F= -.74140442E+03 E0= -.74140442E+03 EK= 0.52431E+01 SP= 0.00E+00 SK= 0.00E+00
3238 T= 371. E= -.73613570E+03 F= -.74126710E+03 E0= -.74126710E+03 EK= 0.51314E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729002845127E+03 0.12693E+02 -0.42434E+03 5120 0.137E+02
DAV: 2 -0.744270353926E+03 -0.15268E+02 -0.15262E+02 6000 0.227E+01
DAV: 3 -0.744408711953E+03 -0.13836E+00 -0.13834E+00 6032 0.230E+00
DAV: 4 -0.744412015361E+03 -0.33034E-02 -0.33031E-02 6048 0.307E-01 0.114E+01
DAV: 5 -0.741803977118E+03 0.26080E+01 -0.28774E+00 6128 0.522E+00 0.609E+00
DAV: 6 -0.741234743241E+03 0.56923E+00 -0.36487E+00 5968 0.503E+00 0.165E+00
DAV: 7 -0.741271558077E+03 -0.36815E-01 -0.75724E-01 5920 0.205E+00 0.145E+00
DAV: 8 -0.741269896112E+03 0.16620E-02 -0.63972E-02 5984 0.542E-01 0.829E-01
DAV: 9 -0.741268002370E+03 0.18937E-02 -0.19303E-02 5824 0.360E-01 0.430E-01
DAV: 10 -0.741266576103E+03 0.14263E-02 -0.51434E-03 6592 0.254E-01 0.145E-01
DAV: 11 -0.741266504934E+03 0.71169E-04 -0.39595E-03 5872 0.163E-01 0.553E-02
DAV: 12 -0.741266526414E+03 -0.21480E-04 -0.59673E-04 6016 0.534E-02 0.352E-02
DAV: 13 -0.741266513956E+03 0.12459E-04 -0.77712E-05 5904 0.238E-02 0.194E-02
DAV: 14 -0.741266512907E+03 0.10489E-05 -0.24049E-05 4144 0.160E-02
3239 T= 375. E= -.73607928E+03 F= -.74126651E+03 E0= -.74127043E+03 EK= 0.51872E+01 SP= 0.00E+00 SK= 0.00E+00
3240 T= 386. E= -.73628048E+03 F= -.74161386E+03 E0= -.74161386E+03 EK= 0.53334E+01 SP= 0.00E+00 SK= 0.00E+00
3241 T= 369. E= -.73639377E+03 F= -.74150257E+03 E0= -.74150257E+03 EK= 0.51088E+01 SP= 0.00E+00 SK= 0.00E+00
3242 T= 359. E= -.73658993E+03 F= -.74155921E+03 E0= -.74155921E+03 EK= 0.49693E+01 SP= 0.00E+00 SK= 0.00E+00
3243 T= 353. E= -.73660587E+03 F= -.74149141E+03 E0= -.74149141E+03 EK= 0.48855E+01 SP= 0.00E+00 SK= 0.00E+00
3244 T= 364. E= -.73651001E+03 F= -.74154549E+03 E0= -.74154549E+03 EK= 0.50355E+01 SP= 0.00E+00 SK= 0.00E+00
3245 T= 365. E= -.73642046E+03 F= -.74146474E+03 E0= -.74146474E+03 EK= 0.50443E+01 SP= 0.00E+00 SK= 0.00E+00
3246 T= 357. E= -.73620551E+03 F= -.74114030E+03 E0= -.74114030E+03 EK= 0.49348E+01 SP= 0.00E+00 SK= 0.00E+00
3247 T= 354. E= -.73605713E+03 F= -.74095682E+03 E0= -.74095682E+03 EK= 0.48997E+01 SP= 0.00E+00 SK= 0.00E+00
3248 T= 351. E= -.73619215E+03 F= -.74104937E+03 E0= -.74104937E+03 EK= 0.48572E+01 SP= 0.00E+00 SK= 0.00E+00
3249 T= 378. E= -.73623646E+03 F= -.74146223E+03 E0= -.74146223E+03 EK= 0.52258E+01 SP= 0.00E+00 SK= 0.00E+00
3250 T= 360. E= -.73617266E+03 F= -.74115141E+03 E0= -.74115141E+03 EK= 0.49787E+01 SP= 0.00E+00 SK= 0.00E+00
3251 T= 347. E= -.73636958E+03 F= -.74116651E+03 E0= -.74116651E+03 EK= 0.47969E+01 SP= 0.00E+00 SK= 0.00E+00
3252 T= 344. E= -.73635790E+03 F= -.74111928E+03 E0= -.74111928E+03 EK= 0.47614E+01 SP= 0.00E+00 SK= 0.00E+00
3253 T= 356. E= -.73643343E+03 F= -.74135986E+03 E0= -.74135986E+03 EK= 0.49264E+01 SP= 0.00E+00 SK= 0.00E+00
3254 T= 357. E= -.73647015E+03 F= -.74141250E+03 E0= -.74141250E+03 EK= 0.49423E+01 SP= 0.00E+00 SK= 0.00E+00
3255 T= 373. E= -.73643316E+03 F= -.74159846E+03 E0= -.74159846E+03 EK= 0.51653E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722329565665E+03 0.18937E+02 -0.54275E+03 5120 0.155E+02
DAV: 2 -0.744870041288E+03 -0.22540E+02 -0.22525E+02 6096 0.276E+01
DAV: 3 -0.745087796742E+03 -0.21776E+00 -0.21773E+00 6016 0.288E+00
DAV: 4 -0.745092643512E+03 -0.48468E-02 -0.48463E-02 6032 0.377E-01 0.116E+01
DAV: 5 -0.742532492695E+03 0.25602E+01 -0.26566E+00 6000 0.465E+00 0.623E+00
DAV: 6 -0.741956294098E+03 0.57620E+00 -0.35155E+00 5952 0.465E+00 0.160E+00
DAV: 7 -0.741996696146E+03 -0.40402E-01 -0.69642E-01 5968 0.190E+00 0.137E+00
DAV: 8 -0.741996361010E+03 0.33514E-03 -0.47715E-02 5920 0.495E-01 0.757E-01
DAV: 9 -0.741994198455E+03 0.21626E-02 -0.15593E-02 5936 0.312E-01 0.319E-01
DAV: 10 -0.741993804847E+03 0.39361E-03 -0.34741E-03 6384 0.193E-01 0.117E-01
DAV: 11 -0.741993798543E+03 0.63041E-05 -0.30252E-03 5936 0.137E-01 0.559E-02
DAV: 12 -0.741993794789E+03 0.37540E-05 -0.39850E-04 5888 0.436E-02 0.327E-02
DAV: 13 -0.741993790346E+03 0.44431E-05 -0.85466E-05 5456 0.234E-02
3256 T= 415. E= -.73624722E+03 F= -.74199379E+03 E0= -.74199774E+03 EK= 0.57466E+01 SP= 0.00E+00 SK= 0.00E+00
3257 T= 416. E= -.73594558E+03 F= -.74169549E+03 E0= -.74169549E+03 EK= 0.57499E+01 SP= 0.00E+00 SK= 0.00E+00
3258 T= 425. E= -.73588131E+03 F= -.74175861E+03 E0= -.74175861E+03 EK= 0.58773E+01 SP= 0.00E+00 SK= 0.00E+00
3259 T= 395. E= -.73579053E+03 F= -.74125472E+03 E0= -.74125472E+03 EK= 0.54642E+01 SP= 0.00E+00 SK= 0.00E+00
3260 T= 398. E= -.73572316E+03 F= -.74122222E+03 E0= -.74122222E+03 EK= 0.54991E+01 SP= 0.00E+00 SK= 0.00E+00
3261 T= 393. E= -.73571465E+03 F= -.74114634E+03 E0= -.74114634E+03 EK= 0.54317E+01 SP= 0.00E+00 SK= 0.00E+00
3262 T= 374. E= -.73570778E+03 F= -.74088032E+03 E0= -.74088032E+03 EK= 0.51725E+01 SP= 0.00E+00 SK= 0.00E+00
3263 T= 368. E= -.73573821E+03 F= -.74082693E+03 E0= -.74082693E+03 EK= 0.50887E+01 SP= 0.00E+00 SK= 0.00E+00
3264 T= 359. E= -.73565992E+03 F= -.74062495E+03 E0= -.74062495E+03 EK= 0.49650E+01 SP= 0.00E+00 SK= 0.00E+00
3265 T= 367. E= -.73571452E+03 F= -.74078378E+03 E0= -.74078378E+03 EK= 0.50693E+01 SP= 0.00E+00 SK= 0.00E+00
3266 T= 390. E= -.73554910E+03 F= -.74094991E+03 E0= -.74094991E+03 EK= 0.54008E+01 SP= 0.00E+00 SK= 0.00E+00
3267 T= 409. E= -.73572846E+03 F= -.74138704E+03 E0= -.74138704E+03 EK= 0.56586E+01 SP= 0.00E+00 SK= 0.00E+00
3268 T= 402. E= -.73597828E+03 F= -.74153558E+03 E0= -.74153558E+03 EK= 0.55573E+01 SP= 0.00E+00 SK= 0.00E+00
3269 T= 411. E= -.73601999E+03 F= -.74170089E+03 E0= -.74170089E+03 EK= 0.56809E+01 SP= 0.00E+00 SK= 0.00E+00
3270 T= 404. E= -.73606590E+03 F= -.74165444E+03 E0= -.74165444E+03 EK= 0.55885E+01 SP= 0.00E+00 SK= 0.00E+00
3271 T= 376. E= -.73643912E+03 F= -.74164273E+03 E0= -.74164273E+03 EK= 0.52036E+01 SP= 0.00E+00 SK= 0.00E+00
3272 T= 338. E= -.73684134E+03 F= -.74152234E+03 E0= -.74152234E+03 EK= 0.46810E+01 SP= 0.00E+00 SK= 0.00E+00
3273 T= 320. E= -.73703266E+03 F= -.74145417E+03 E0= -.74145417E+03 EK= 0.44215E+01 SP= 0.00E+00 SK= 0.00E+00
3274 T= 312. E= -.73709471E+03 F= -.74140953E+03 E0= -.74140953E+03 EK= 0.43148E+01 SP= 0.00E+00 SK= 0.00E+00
3275 T= 297. E= -.73736958E+03 F= -.74147412E+03 E0= -.74147412E+03 EK= 0.41045E+01 SP= 0.00E+00 SK= 0.00E+00
3276 T= 293. E= -.73743895E+03 F= -.74148857E+03 E0= -.74148857E+03 EK= 0.40496E+01 SP= 0.00E+00 SK= 0.00E+00
3277 T= 283. E= -.73734557E+03 F= -.74126038E+03 E0= -.74126038E+03 EK= 0.39148E+01 SP= 0.00E+00 SK= 0.00E+00
3278 T= 303. E= -.73716711E+03 F= -.74135788E+03 E0= -.74135788E+03 EK= 0.41908E+01 SP= 0.00E+00 SK= 0.00E+00
3279 T= 330. E= -.73690557E+03 F= -.74146740E+03 E0= -.74146740E+03 EK= 0.45618E+01 SP= 0.00E+00 SK= 0.00E+00
3280 T= 351. E= -.73688199E+03 F= -.74173567E+03 E0= -.74173567E+03 EK= 0.48537E+01 SP= 0.00E+00 SK= 0.00E+00
3281 T= 379. E= -.73664982E+03 F= -.74188537E+03 E0= -.74188537E+03 EK= 0.52355E+01 SP= 0.00E+00 SK= 0.00E+00
3282 T= 379. E= -.73669051E+03 F= -.74193742E+03 E0= -.74193742E+03 EK= 0.52469E+01 SP= 0.00E+00 SK= 0.00E+00
3283 T= 380. E= -.73648813E+03 F= -.74174985E+03 E0= -.74174985E+03 EK= 0.52617E+01 SP= 0.00E+00 SK= 0.00E+00
3284 T= 372. E= -.73645708E+03 F= -.74159548E+03 E0= -.74159548E+03 EK= 0.51384E+01 SP= 0.00E+00 SK= 0.00E+00
3285 T= 354. E= -.73661608E+03 F= -.74151419E+03 E0= -.74151419E+03 EK= 0.48981E+01 SP= 0.00E+00 SK= 0.00E+00
3286 T= 331. E= -.73689563E+03 F= -.74146809E+03 E0= -.74146809E+03 EK= 0.45725E+01 SP= 0.00E+00 SK= 0.00E+00
3287 T= 310. E= -.73718882E+03 F= -.74147383E+03 E0= -.74147383E+03 EK= 0.42850E+01 SP= 0.00E+00 SK= 0.00E+00
3288 T= 309. E= -.73741285E+03 F= -.74168298E+03 E0= -.74168298E+03 EK= 0.42701E+01 SP= 0.00E+00 SK= 0.00E+00
3289 T= 332. E= -.73743757E+03 F= -.74203627E+03 E0= -.74203627E+03 EK= 0.45987E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.718664056636E+03 0.23330E+02 -0.64002E+03 5120 0.167E+02
DAV: 2 -0.745060008222E+03 -0.26396E+02 -0.26384E+02 6000 0.298E+01
DAV: 3 -0.745319082211E+03 -0.25907E+00 -0.25902E+00 6016 0.310E+00
DAV: 4 -0.745325278229E+03 -0.61960E-02 -0.61952E-02 6000 0.419E-01 0.122E+01
DAV: 5 -0.742716577541E+03 0.26087E+01 -0.29809E+00 6032 0.507E+00 0.654E+00
DAV: 6 -0.742206724088E+03 0.50985E+00 -0.35295E+00 6016 0.475E+00 0.186E+00
DAV: 7 -0.742245280896E+03 -0.38557E-01 -0.72917E-01 5856 0.201E+00 0.140E+00
DAV: 8 -0.742245071646E+03 0.20925E-03 -0.69384E-02 6000 0.630E-01 0.638E-01
DAV: 9 -0.742242649168E+03 0.24225E-02 -0.12955E-02 5984 0.273E-01 0.275E-01
DAV: 10 -0.742242447491E+03 0.20168E-03 -0.33484E-03 6064 0.189E-01 0.768E-02
DAV: 11 -0.742242499954E+03 -0.52463E-04 -0.19212E-03 6016 0.104E-01 0.548E-02
DAV: 12 -0.742242489342E+03 0.10612E-04 -0.20017E-04 5904 0.311E-02 0.341E-02
DAV: 13 -0.742242487241E+03 0.21006E-05 -0.12446E-04 5952 0.263E-02 0.179E-02
DAV: 14 -0.742242483197E+03 0.40445E-05 -0.11462E-05 3968 0.161E-02
3290 T= 358. E= -.73728644E+03 F= -.74224248E+03 E0= -.74224655E+03 EK= 0.49560E+01 SP= 0.00E+00 SK= 0.00E+00
3291 T= 370. E= -.73706530E+03 F= -.74218721E+03 E0= -.74218721E+03 EK= 0.51219E+01 SP= 0.00E+00 SK= 0.00E+00
3292 T= 379. E= -.73691720E+03 F= -.74216260E+03 E0= -.74216260E+03 EK= 0.52454E+01 SP= 0.00E+00 SK= 0.00E+00
3293 T= 367. E= -.73684368E+03 F= -.74192220E+03 E0= -.74192220E+03 EK= 0.50785E+01 SP= 0.00E+00 SK= 0.00E+00
3294 T= 362. E= -.73695732E+03 F= -.74196621E+03 E0= -.74196621E+03 EK= 0.50089E+01 SP= 0.00E+00 SK= 0.00E+00
3295 T= 363. E= -.73703862E+03 F= -.74205296E+03 E0= -.74205296E+03 EK= 0.50143E+01 SP= 0.00E+00 SK= 0.00E+00
3296 T= 349. E= -.73696668E+03 F= -.74178724E+03 E0= -.74178724E+03 EK= 0.48206E+01 SP= 0.00E+00 SK= 0.00E+00
3297 T= 337. E= -.73706646E+03 F= -.74172233E+03 E0= -.74172233E+03 EK= 0.46559E+01 SP= 0.00E+00 SK= 0.00E+00
3298 T= 351. E= -.73693983E+03 F= -.74178986E+03 E0= -.74178986E+03 EK= 0.48500E+01 SP= 0.00E+00 SK= 0.00E+00
3299 T= 356. E= -.73673065E+03 F= -.74165810E+03 E0= -.74165810E+03 EK= 0.49275E+01 SP= 0.00E+00 SK= 0.00E+00
3300 T= 364. E= -.73672330E+03 F= -.74176464E+03 E0= -.74176464E+03 EK= 0.50413E+01 SP= 0.00E+00 SK= 0.00E+00
3301 T= 377. E= -.73664514E+03 F= -.74186218E+03 E0= -.74186218E+03 EK= 0.52170E+01 SP= 0.00E+00 SK= 0.00E+00
3302 T= 383. E= -.73661306E+03 F= -.74191564E+03 E0= -.74191564E+03 EK= 0.53026E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720951333504E+03 0.21291E+02 -0.58612E+03 5120 0.161E+02
DAV: 2 -0.744908729320E+03 -0.23957E+02 -0.23945E+02 6000 0.284E+01
DAV: 3 -0.745147557351E+03 -0.23883E+00 -0.23878E+00 6016 0.300E+00
DAV: 4 -0.745153334331E+03 -0.57770E-02 -0.57761E-02 6016 0.405E-01 0.113E+01
DAV: 5 -0.742511508348E+03 0.26418E+01 -0.27479E+00 6000 0.490E+00 0.609E+00
DAV: 6 -0.741905142533E+03 0.60637E+00 -0.37379E+00 6016 0.504E+00 0.167E+00
DAV: 7 -0.741951473694E+03 -0.46331E-01 -0.83189E-01 5984 0.213E+00 0.141E+00
DAV: 8 -0.741948768397E+03 0.27053E-02 -0.58527E-02 5936 0.566E-01 0.798E-01
DAV: 9 -0.741945618450E+03 0.31499E-02 -0.23738E-02 5968 0.366E-01 0.357E-01
DAV: 10 -0.741944392302E+03 0.12261E-02 -0.51126E-03 6848 0.280E-01 0.138E-01
DAV: 11 -0.741944358786E+03 0.33516E-04 -0.53087E-03 6016 0.192E-01 0.703E-02
DAV: 12 -0.741944335981E+03 0.22805E-04 -0.75352E-04 6000 0.599E-02 0.435E-02
DAV: 13 -0.741944316236E+03 0.19745E-04 -0.16052E-04 6000 0.298E-02 0.213E-02
DAV: 14 -0.741944308038E+03 0.81985E-05 -0.17476E-05 4208 0.251E-02
3303 T= 372. E= -.73679441E+03 F= -.74194431E+03 E0= -.74194827E+03 EK= 0.51499E+01 SP= 0.00E+00 SK= 0.00E+00
3304 T= 363. E= -.73651603E+03 F= -.74153648E+03 E0= -.74153648E+03 EK= 0.50205E+01 SP= 0.00E+00 SK= 0.00E+00
3305 T= 377. E= -.73639333E+03 F= -.74161429E+03 E0= -.74161429E+03 EK= 0.52210E+01 SP= 0.00E+00 SK= 0.00E+00
3306 T= 363. E= -.73654647E+03 F= -.74156053E+03 E0= -.74156053E+03 EK= 0.50141E+01 SP= 0.00E+00 SK= 0.00E+00
3307 T= 352. E= -.73663203E+03 F= -.74149838E+03 E0= -.74149838E+03 EK= 0.48664E+01 SP= 0.00E+00 SK= 0.00E+00
3308 T= 372. E= -.73639170E+03 F= -.74153029E+03 E0= -.74153029E+03 EK= 0.51386E+01 SP= 0.00E+00 SK= 0.00E+00
3309 T= 399. E= -.73606802E+03 F= -.74158237E+03 E0= -.74158237E+03 EK= 0.55144E+01 SP= 0.00E+00 SK= 0.00E+00
3310 T= 414. E= -.73556915E+03 F= -.74129660E+03 E0= -.74129660E+03 EK= 0.57274E+01 SP= 0.00E+00 SK= 0.00E+00
3311 T= 440. E= -.73534626E+03 F= -.74142992E+03 E0= -.74142992E+03 EK= 0.60837E+01 SP= 0.00E+00 SK= 0.00E+00
3312 T= 418. E= -.73556338E+03 F= -.74133963E+03 E0= -.74133963E+03 EK= 0.57762E+01 SP= 0.00E+00 SK= 0.00E+00
3313 T= 390. E= -.73570267E+03 F= -.74110221E+03 E0= -.74110221E+03 EK= 0.53995E+01 SP= 0.00E+00 SK= 0.00E+00
3314 T= 395. E= -.73561065E+03 F= -.74107574E+03 E0= -.74107574E+03 EK= 0.54651E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721612111489E+03 0.20332E+02 -0.59145E+03 5120 0.162E+02
DAV: 2 -0.744351304347E+03 -0.22739E+02 -0.22730E+02 6000 0.278E+01
DAV: 3 -0.744562311184E+03 -0.21101E+00 -0.21097E+00 6016 0.284E+00
DAV: 4 -0.744567460255E+03 -0.51491E-02 -0.51485E-02 6016 0.384E-01 0.124E+01
DAV: 5 -0.741432013549E+03 0.31354E+01 -0.32387E+00 6112 0.577E+00 0.666E+00
DAV: 6 -0.740699520633E+03 0.73249E+00 -0.45406E+00 6016 0.602E+00 0.182E+00
DAV: 7 -0.740749797620E+03 -0.50277E-01 -0.10650E+00 5984 0.240E+00 0.166E+00
DAV: 8 -0.740745423653E+03 0.43740E-02 -0.79753E-02 6000 0.604E-01 0.992E-01
DAV: 9 -0.740739542365E+03 0.58813E-02 -0.26445E-02 6016 0.388E-01 0.510E-01
DAV: 10 -0.740736841005E+03 0.27014E-02 -0.68403E-03 6144 0.330E-01 0.196E-01
DAV: 11 -0.740736489033E+03 0.35197E-03 -0.71255E-03 6016 0.249E-01 0.764E-02
DAV: 12 -0.740736514061E+03 -0.25028E-04 -0.14654E-03 6016 0.909E-02 0.547E-02
DAV: 13 -0.740736485078E+03 0.28984E-04 -0.12691E-04 6128 0.259E-02 0.330E-02
DAV: 14 -0.740736468068E+03 0.17010E-04 -0.55595E-05 5536 0.219E-02 0.115E-02
DAV: 15 -0.740736461806E+03 0.62621E-05 -0.13247E-05 3968 0.228E-02
3315 T= 386. E= -.73540334E+03 F= -.74073646E+03 E0= -.74074047E+03 EK= 0.53331E+01 SP= 0.00E+00 SK= 0.00E+00
3316 T= 371. E= -.73520160E+03 F= -.74032758E+03 E0= -.74032758E+03 EK= 0.51260E+01 SP= 0.00E+00 SK= 0.00E+00
3317 T= 379. E= -.73510096E+03 F= -.74034139E+03 E0= -.74034139E+03 EK= 0.52404E+01 SP= 0.00E+00 SK= 0.00E+00
3318 T= 358. E= -.73518752E+03 F= -.74013805E+03 E0= -.74013805E+03 EK= 0.49505E+01 SP= 0.00E+00 SK= 0.00E+00
3319 T= 346. E= -.73552113E+03 F= -.74030779E+03 E0= -.74030779E+03 EK= 0.47867E+01 SP= 0.00E+00 SK= 0.00E+00
3320 T= 378. E= -.73562167E+03 F= -.74084523E+03 E0= -.74084523E+03 EK= 0.52236E+01 SP= 0.00E+00 SK= 0.00E+00
3321 T= 405. E= -.73558647E+03 F= -.74119339E+03 E0= -.74119339E+03 EK= 0.56069E+01 SP= 0.00E+00 SK= 0.00E+00
3322 T= 431. E= -.73564179E+03 F= -.74160906E+03 E0= -.74160906E+03 EK= 0.59673E+01 SP= 0.00E+00 SK= 0.00E+00
3323 T= 434. E= -.73588049E+03 F= -.74188919E+03 E0= -.74188919E+03 EK= 0.60087E+01 SP= 0.00E+00 SK= 0.00E+00
3324 T= 411. E= -.73600774E+03 F= -.74168788E+03 E0= -.74168788E+03 EK= 0.56801E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729040888770E+03 0.11696E+02 -0.44496E+03 5120 0.140E+02
DAV: 2 -0.745294894401E+03 -0.16254E+02 -0.16247E+02 6016 0.235E+01
DAV: 3 -0.745443845468E+03 -0.14895E+00 -0.14892E+00 6016 0.239E+00
DAV: 4 -0.745447485648E+03 -0.36402E-02 -0.36397E-02 6016 0.320E-01 0.118E+01
DAV: 5 -0.742424488564E+03 0.30230E+01 -0.32657E+00 6160 0.578E+00 0.622E+00
DAV: 6 -0.741779767194E+03 0.64472E+00 -0.43515E+00 5952 0.567E+00 0.172E+00
DAV: 7 -0.741822577360E+03 -0.42810E-01 -0.91217E-01 5936 0.217E+00 0.165E+00
DAV: 8 -0.741816939876E+03 0.56375E-02 -0.69866E-02 6016 0.551E-01 0.105E+00
DAV: 9 -0.741814740814E+03 0.21991E-02 -0.61371E-02 5952 0.481E-01 0.669E-01
DAV: 10 -0.741810582828E+03 0.41580E-02 -0.37307E-02 6032 0.264E-01 0.375E-01
DAV: 11 -0.741809324513E+03 0.12583E-02 -0.12553E-02 6032 0.284E-01 0.210E-01
DAV: 12 -0.741808892189E+03 0.43232E-03 -0.83311E-03 5824 0.195E-01 0.785E-02
DAV: 13 -0.741808869174E+03 0.23015E-04 -0.83634E-04 6112 0.664E-02 0.479E-02
DAV: 14 -0.741808834095E+03 0.35079E-04 -0.17052E-04 6016 0.298E-02 0.272E-02
DAV: 15 -0.741808824179E+03 0.99161E-05 -0.36716E-05 5136 0.270E-02
3325 T= 403. E= -.73622985E+03 F= -.74180882E+03 E0= -.74181720E+03 EK= 0.55790E+01 SP= 0.00E+00 SK= 0.00E+00
3326 T= 411. E= -.73560564E+03 F= -.74128698E+03 E0= -.74128698E+03 EK= 0.56813E+01 SP= 0.00E+00 SK= 0.00E+00
3327 T= 430. E= -.73526992E+03 F= -.74121166E+03 E0= -.74121166E+03 EK= 0.59417E+01 SP= 0.00E+00 SK= 0.00E+00
3328 T= 420. E= -.73516152E+03 F= -.74097371E+03 E0= -.74097371E+03 EK= 0.58122E+01 SP= 0.00E+00 SK= 0.00E+00
3329 T= 395. E= -.73513143E+03 F= -.74058845E+03 E0= -.74058845E+03 EK= 0.54570E+01 SP= 0.00E+00 SK= 0.00E+00
3330 T= 361. E= -.73530925E+03 F= -.74030910E+03 E0= -.74030910E+03 EK= 0.49999E+01 SP= 0.00E+00 SK= 0.00E+00
3331 T= 352. E= -.73555071E+03 F= -.74042112E+03 E0= -.74042112E+03 EK= 0.48704E+01 SP= 0.00E+00 SK= 0.00E+00
3332 T= 361. E= -.73567524E+03 F= -.74066675E+03 E0= -.74066675E+03 EK= 0.49915E+01 SP= 0.00E+00 SK= 0.00E+00
3333 T= 392. E= -.73558272E+03 F= -.74101088E+03 E0= -.74101088E+03 EK= 0.54282E+01 SP= 0.00E+00 SK= 0.00E+00
3334 T= 412. E= -.73530139E+03 F= -.74100400E+03 E0= -.74100400E+03 EK= 0.57026E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729040505059E+03 0.12768E+02 -0.42340E+03 5120 0.136E+02
DAV: 2 -0.744495412369E+03 -0.15455E+02 -0.15448E+02 6016 0.228E+01
DAV: 3 -0.744638873505E+03 -0.14346E+00 -0.14344E+00 6016 0.233E+00
DAV: 4 -0.744642458571E+03 -0.35851E-02 -0.35846E-02 6016 0.314E-01 0.115E+01
DAV: 5 -0.741932854420E+03 0.27096E+01 -0.29223E+00 6272 0.554E+00 0.616E+00
DAV: 6 -0.741363980039E+03 0.56887E+00 -0.38805E+00 5904 0.518E+00 0.173E+00
DAV: 7 -0.741395658166E+03 -0.31678E-01 -0.75189E-01 5904 0.211E+00 0.145E+00
DAV: 8 -0.741394931086E+03 0.72708E-03 -0.73965E-02 5952 0.597E-01 0.754E-01
DAV: 9 -0.741394144159E+03 0.78693E-03 -0.18778E-02 6016 0.380E-01 0.407E-01
DAV: 10 -0.741392257146E+03 0.18870E-02 -0.77711E-03 6272 0.305E-01 0.107E-01
DAV: 11 -0.741392299895E+03 -0.42750E-04 -0.31985E-03 6016 0.143E-01 0.485E-02
DAV: 12 -0.741392316855E+03 -0.16959E-04 -0.42200E-04 6000 0.447E-02 0.318E-02
DAV: 13 -0.741392310778E+03 0.60769E-05 -0.72881E-05 5984 0.223E-02
3335 T= 412. E= -.73570087E+03 F= -.74139231E+03 E0= -.74139625E+03 EK= 0.56914E+01 SP= 0.00E+00 SK= 0.00E+00
3336 T= 397. E= -.73559376E+03 F= -.74108118E+03 E0= -.74108118E+03 EK= 0.54874E+01 SP= 0.00E+00 SK= 0.00E+00
3337 T= 380. E= -.73554321E+03 F= -.74080090E+03 E0= -.74080090E+03 EK= 0.52577E+01 SP= 0.00E+00 SK= 0.00E+00
3338 T= 376. E= -.73565207E+03 F= -.74084667E+03 E0= -.74084667E+03 EK= 0.51946E+01 SP= 0.00E+00 SK= 0.00E+00
3339 T= 393. E= -.73566447E+03 F= -.74110408E+03 E0= -.74110408E+03 EK= 0.54396E+01 SP= 0.00E+00 SK= 0.00E+00
3340 T= 398. E= -.73569540E+03 F= -.74119576E+03 E0= -.74119576E+03 EK= 0.55004E+01 SP= 0.00E+00 SK= 0.00E+00
3341 T= 403. E= -.73553972E+03 F= -.74110904E+03 E0= -.74110904E+03 EK= 0.55693E+01 SP= 0.00E+00 SK= 0.00E+00
3342 T= 413. E= -.73544425E+03 F= -.74115602E+03 E0= -.74115602E+03 EK= 0.57118E+01 SP= 0.00E+00 SK= 0.00E+00
3343 T= 388. E= -.73535374E+03 F= -.74072169E+03 E0= -.74072169E+03 EK= 0.53680E+01 SP= 0.00E+00 SK= 0.00E+00
3344 T= 377. E= -.73511130E+03 F= -.74032119E+03 E0= -.74032119E+03 EK= 0.52099E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726084069131E+03 0.15308E+02 -0.48398E+03 5120 0.147E+02
DAV: 2 -0.743722487850E+03 -0.17638E+02 -0.17631E+02 6016 0.247E+01
DAV: 3 -0.743884696289E+03 -0.16221E+00 -0.16218E+00 6016 0.249E+00
DAV: 4 -0.743888664604E+03 -0.39683E-02 -0.39679E-02 6048 0.335E-01 0.120E+01
DAV: 5 -0.740997387662E+03 0.28913E+01 -0.33760E+00 6016 0.523E+00 0.634E+00
DAV: 6 -0.740412947584E+03 0.58444E+00 -0.39994E+00 5952 0.487E+00 0.175E+00
DAV: 7 -0.740450350610E+03 -0.37403E-01 -0.76558E-01 5904 0.204E+00 0.152E+00
DAV: 8 -0.740451915647E+03 -0.15650E-02 -0.62202E-02 5904 0.577E-01 0.729E-01
DAV: 9 -0.740448996954E+03 0.29187E-02 -0.14934E-02 5952 0.300E-01 0.324E-01
DAV: 10 -0.740448532245E+03 0.46471E-03 -0.41838E-03 6112 0.207E-01 0.106E-01
DAV: 11 -0.740448564802E+03 -0.32557E-04 -0.28221E-03 5952 0.128E-01 0.602E-02
DAV: 12 -0.740448553092E+03 0.11710E-04 -0.31801E-04 5952 0.388E-02 0.372E-02
DAV: 13 -0.740448547213E+03 0.58790E-05 -0.98649E-05 5488 0.260E-02
3345 T= 378. E= -.73521827E+03 F= -.74044855E+03 E0= -.74045286E+03 EK= 0.52303E+01 SP= 0.00E+00 SK= 0.00E+00
3346 T= 369. E= -.73503289E+03 F= -.74014077E+03 E0= -.74014077E+03 EK= 0.51079E+01 SP= 0.00E+00 SK= 0.00E+00
3347 T= 382. E= -.73490095E+03 F= -.74018800E+03 E0= -.74018800E+03 EK= 0.52871E+01 SP= 0.00E+00 SK= 0.00E+00
3348 T= 406. E= -.73484885E+03 F= -.74046521E+03 E0= -.74046521E+03 EK= 0.56164E+01 SP= 0.00E+00 SK= 0.00E+00
3349 T= 414. E= -.73501999E+03 F= -.74073922E+03 E0= -.74073922E+03 EK= 0.57192E+01 SP= 0.00E+00 SK= 0.00E+00
3350 T= 425. E= -.73494948E+03 F= -.74082543E+03 E0= -.74082543E+03 EK= 0.58759E+01 SP= 0.00E+00 SK= 0.00E+00
3351 T= 416. E= -.73486863E+03 F= -.74062760E+03 E0= -.74062760E+03 EK= 0.57590E+01 SP= 0.00E+00 SK= 0.00E+00
3352 T= 398. E= -.73521663E+03 F= -.74072066E+03 E0= -.74072066E+03 EK= 0.55040E+01 SP= 0.00E+00 SK= 0.00E+00
3353 T= 398. E= -.73525481E+03 F= -.74076431E+03 E0= -.74076431E+03 EK= 0.55095E+01 SP= 0.00E+00 SK= 0.00E+00
3354 T= 412. E= -.73522954E+03 F= -.74092851E+03 E0= -.74092851E+03 EK= 0.56990E+01 SP= 0.00E+00 SK= 0.00E+00
3355 T= 431. E= -.73518315E+03 F= -.74114404E+03 E0= -.74114404E+03 EK= 0.59609E+01 SP= 0.00E+00 SK= 0.00E+00
3356 T= 430. E= -.73536480E+03 F= -.74131284E+03 E0= -.74131284E+03 EK= 0.59480E+01 SP= 0.00E+00 SK= 0.00E+00
3357 T= 404. E= -.73565353E+03 F= -.74124523E+03 E0= -.74124523E+03 EK= 0.55917E+01 SP= 0.00E+00 SK= 0.00E+00
3358 T= 390. E= -.73584324E+03 F= -.74123286E+03 E0= -.74123286E+03 EK= 0.53896E+01 SP= 0.00E+00 SK= 0.00E+00
3359 T= 407. E= -.73576929E+03 F= -.74139327E+03 E0= -.74139327E+03 EK= 0.56240E+01 SP= 0.00E+00 SK= 0.00E+00
3360 T= 420. E= -.73586127E+03 F= -.74167207E+03 E0= -.74167207E+03 EK= 0.58108E+01 SP= 0.00E+00 SK= 0.00E+00
3361 T= 425. E= -.73603520E+03 F= -.74191150E+03 E0= -.74191150E+03 EK= 0.58763E+01 SP= 0.00E+00 SK= 0.00E+00
3362 T= 450. E= -.73588335E+03 F= -.74210268E+03 E0= -.74210268E+03 EK= 0.62193E+01 SP= 0.00E+00 SK= 0.00E+00
3363 T= 445. E= -.73557571E+03 F= -.74172383E+03 E0= -.74172383E+03 EK= 0.61481E+01 SP= 0.00E+00 SK= 0.00E+00
3364 T= 415. E= -.73556000E+03 F= -.74130471E+03 E0= -.74130471E+03 EK= 0.57447E+01 SP= 0.00E+00 SK= 0.00E+00
3365 T= 391. E= -.73578306E+03 F= -.74118476E+03 E0= -.74118476E+03 EK= 0.54017E+01 SP= 0.00E+00 SK= 0.00E+00
3366 T= 385. E= -.73584305E+03 F= -.74117413E+03 E0= -.74117413E+03 EK= 0.53311E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.710105800597E+03 0.30343E+02 -0.80119E+03 5120 0.188E+02
DAV: 2 -0.745177546851E+03 -0.35072E+02 -0.35050E+02 6016 0.344E+01
DAV: 3 -0.745513766991E+03 -0.33622E+00 -0.33613E+00 6016 0.361E+00
DAV: 4 -0.745521712370E+03 -0.79454E-02 -0.79440E-02 6032 0.482E-01 0.136E+01
DAV: 5 -0.741868576981E+03 0.36531E+01 -0.46973E+00 5984 0.600E+00 0.726E+00
DAV: 6 -0.741135671088E+03 0.73291E+00 -0.47300E+00 6032 0.532E+00 0.216E+00
DAV: 7 -0.741189423457E+03 -0.53752E-01 -0.86578E-01 5984 0.213E+00 0.163E+00
DAV: 8 -0.741189333009E+03 0.90448E-04 -0.78938E-02 5936 0.631E-01 0.834E-01
DAV: 9 -0.741187865104E+03 0.14679E-02 -0.15552E-02 6016 0.350E-01 0.387E-01
DAV: 10 -0.741187261667E+03 0.60344E-03 -0.42874E-03 6400 0.214E-01 0.999E-02
DAV: 11 -0.741187325369E+03 -0.63702E-04 -0.23079E-03 6016 0.112E-01 0.576E-02
DAV: 12 -0.741187320601E+03 0.47675E-05 -0.15084E-04 6000 0.283E-02 0.385E-02
DAV: 13 -0.741187314202E+03 0.63994E-05 -0.86623E-05 5808 0.270E-02
3367 T= 397. E= -.73569454E+03 F= -.74118731E+03 E0= -.74119120E+03 EK= 0.54928E+01 SP= 0.00E+00 SK= 0.00E+00
3368 T= 417. E= -.73548116E+03 F= -.74125075E+03 E0= -.74125075E+03 EK= 0.57696E+01 SP= 0.00E+00 SK= 0.00E+00
3369 T= 434. E= -.73522636E+03 F= -.74123455E+03 E0= -.74123455E+03 EK= 0.60082E+01 SP= 0.00E+00 SK= 0.00E+00
3370 T= 420. E= -.73550803E+03 F= -.74131057E+03 E0= -.74131057E+03 EK= 0.58025E+01 SP= 0.00E+00 SK= 0.00E+00
3371 T= 388. E= -.73589466E+03 F= -.74126236E+03 E0= -.74126236E+03 EK= 0.53677E+01 SP= 0.00E+00 SK= 0.00E+00
3372 T= 377. E= -.73599986E+03 F= -.74121596E+03 E0= -.74121596E+03 EK= 0.52161E+01 SP= 0.00E+00 SK= 0.00E+00
3373 T= 388. E= -.73584115E+03 F= -.74121405E+03 E0= -.74121405E+03 EK= 0.53729E+01 SP= 0.00E+00 SK= 0.00E+00
3374 T= 386. E= -.73572663E+03 F= -.74106308E+03 E0= -.74106308E+03 EK= 0.53365E+01 SP= 0.00E+00 SK= 0.00E+00
3375 T= 399. E= -.73541650E+03 F= -.74093389E+03 E0= -.74093389E+03 EK= 0.55174E+01 SP= 0.00E+00 SK= 0.00E+00
3376 T= 401. E= -.73541461E+03 F= -.74095664E+03 E0= -.74095664E+03 EK= 0.55420E+01 SP= 0.00E+00 SK= 0.00E+00
3377 T= 386. E= -.73566702E+03 F= -.74100122E+03 E0= -.74100122E+03 EK= 0.53342E+01 SP= 0.00E+00 SK= 0.00E+00
3378 T= 392. E= -.73564831E+03 F= -.74106336E+03 E0= -.74106336E+03 EK= 0.54150E+01 SP= 0.00E+00 SK= 0.00E+00
3379 T= 409. E= -.73560068E+03 F= -.74126392E+03 E0= -.74126392E+03 EK= 0.56632E+01 SP= 0.00E+00 SK= 0.00E+00
3380 T= 412. E= -.73558962E+03 F= -.74128428E+03 E0= -.74128428E+03 EK= 0.56947E+01 SP= 0.00E+00 SK= 0.00E+00
3381 T= 407. E= -.73575185E+03 F= -.74138305E+03 E0= -.74138305E+03 EK= 0.56312E+01 SP= 0.00E+00 SK= 0.00E+00
3382 T= 381. E= -.73609712E+03 F= -.74136939E+03 E0= -.74136939E+03 EK= 0.52723E+01 SP= 0.00E+00 SK= 0.00E+00
3383 T= 354. E= -.73635255E+03 F= -.74124258E+03 E0= -.74124258E+03 EK= 0.48900E+01 SP= 0.00E+00 SK= 0.00E+00
3384 T= 332. E= -.73662358E+03 F= -.74122058E+03 E0= -.74122058E+03 EK= 0.45970E+01 SP= 0.00E+00 SK= 0.00E+00
3385 T= 310. E= -.73694958E+03 F= -.74123247E+03 E0= -.74123247E+03 EK= 0.42829E+01 SP= 0.00E+00 SK= 0.00E+00
3386 T= 308. E= -.73679329E+03 F= -.74104980E+03 E0= -.74104980E+03 EK= 0.42565E+01 SP= 0.00E+00 SK= 0.00E+00
3387 T= 319. E= -.73658067E+03 F= -.74099356E+03 E0= -.74099356E+03 EK= 0.44129E+01 SP= 0.00E+00 SK= 0.00E+00
3388 T= 334. E= -.73644945E+03 F= -.74106980E+03 E0= -.74106980E+03 EK= 0.46204E+01 SP= 0.00E+00 SK= 0.00E+00
3389 T= 353. E= -.73623648E+03 F= -.74111606E+03 E0= -.74111606E+03 EK= 0.48796E+01 SP= 0.00E+00 SK= 0.00E+00
3390 T= 336. E= -.73636237E+03 F= -.74101566E+03 E0= -.74101566E+03 EK= 0.46533E+01 SP= 0.00E+00 SK= 0.00E+00
3391 T= 308. E= -.73663013E+03 F= -.74089132E+03 E0= -.74089132E+03 EK= 0.42612E+01 SP= 0.00E+00 SK= 0.00E+00
3392 T= 319. E= -.73669105E+03 F= -.74110442E+03 E0= -.74110442E+03 EK= 0.44134E+01 SP= 0.00E+00 SK= 0.00E+00
3393 T= 323. E= -.73667300E+03 F= -.74114232E+03 E0= -.74114232E+03 EK= 0.44693E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.713978331910E+03 0.27209E+02 -0.70122E+03 5120 0.175E+02
DAV: 2 -0.744647126049E+03 -0.30669E+02 -0.30652E+02 6016 0.321E+01
DAV: 3 -0.744950001110E+03 -0.30288E+00 -0.30282E+00 6016 0.337E+00
DAV: 4 -0.744957049121E+03 -0.70480E-02 -0.70471E-02 6016 0.455E-01 0.130E+01
DAV: 5 -0.741917993122E+03 0.30391E+01 -0.33349E+00 6032 0.538E+00 0.696E+00
DAV: 6 -0.741273349416E+03 0.64464E+00 -0.40018E+00 5872 0.495E+00 0.201E+00
DAV: 7 -0.741302452161E+03 -0.29103E-01 -0.77302E-01 5888 0.220E+00 0.143E+00
DAV: 8 -0.741299689901E+03 0.27623E-02 -0.89824E-02 5968 0.719E-01 0.638E-01
DAV: 9 -0.741294317725E+03 0.53722E-02 -0.17742E-02 5824 0.362E-01 0.287E-01
DAV: 10 -0.741293728443E+03 0.58928E-03 -0.68356E-03 6016 0.272E-01 0.102E-01
DAV: 11 -0.741293871201E+03 -0.14276E-03 -0.30557E-03 5776 0.121E-01 0.102E-01
DAV: 12 -0.741293845094E+03 0.26107E-04 -0.19514E-04 6112 0.296E-02 0.747E-02
DAV: 13 -0.741293818673E+03 0.26422E-04 -0.13742E-04 5952 0.318E-02 0.332E-02
DAV: 14 -0.741293817638E+03 0.10351E-05 -0.60039E-05 6016 0.216E-02
3394 T= 317. E= -.73690829E+03 F= -.74129382E+03 E0= -.74129777E+03 EK= 0.43855E+01 SP= 0.00E+00 SK= 0.00E+00
3395 T= 330. E= -.73681007E+03 F= -.74137273E+03 E0= -.74137273E+03 EK= 0.45627E+01 SP= 0.00E+00 SK= 0.00E+00
3396 T= 350. E= -.73668974E+03 F= -.74152888E+03 E0= -.74152888E+03 EK= 0.48391E+01 SP= 0.00E+00 SK= 0.00E+00
3397 T= 352. E= -.73669722E+03 F= -.74157010E+03 E0= -.74157010E+03 EK= 0.48729E+01 SP= 0.00E+00 SK= 0.00E+00
3398 T= 372. E= -.73656674E+03 F= -.74171577E+03 E0= -.74171577E+03 EK= 0.51490E+01 SP= 0.00E+00 SK= 0.00E+00
3399 T= 392. E= -.73651993E+03 F= -.74193507E+03 E0= -.74193507E+03 EK= 0.54151E+01 SP= 0.00E+00 SK= 0.00E+00
3400 T= 387. E= -.73661170E+03 F= -.74196903E+03 E0= -.74196903E+03 EK= 0.53573E+01 SP= 0.00E+00 SK= 0.00E+00
3401 T= 363. E= -.73668790E+03 F= -.74171327E+03 E0= -.74171327E+03 EK= 0.50254E+01 SP= 0.00E+00 SK= 0.00E+00
3402 T= 365. E= -.73644823E+03 F= -.74149640E+03 E0= -.74149640E+03 EK= 0.50482E+01 SP= 0.00E+00 SK= 0.00E+00
3403 T= 361. E= -.73634554E+03 F= -.74134529E+03 E0= -.74134529E+03 EK= 0.49997E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724802076590E+03 0.16492E+02 -0.50136E+03 5120 0.148E+02
DAV: 2 -0.744908885254E+03 -0.20107E+02 -0.20095E+02 5920 0.263E+01
DAV: 3 -0.745115438577E+03 -0.20655E+00 -0.20652E+00 6112 0.279E+00
DAV: 4 -0.745120148411E+03 -0.47098E-02 -0.47094E-02 6032 0.368E-01 0.120E+01
DAV: 5 -0.742074075477E+03 0.30461E+01 -0.34568E+00 6096 0.535E+00 0.640E+00
DAV: 6 -0.741397488458E+03 0.67659E+00 -0.40165E+00 5984 0.499E+00 0.185E+00
DAV: 7 -0.741443188741E+03 -0.45700E-01 -0.93233E-01 5872 0.203E+00 0.164E+00
DAV: 8 -0.741433063949E+03 0.10125E-01 -0.79733E-02 5808 0.577E-01 0.101E+00
DAV: 9 -0.741433197524E+03 -0.13357E-03 -0.31626E-02 6016 0.499E-01 0.537E-01
DAV: 10 -0.741430661404E+03 0.25361E-02 -0.22098E-02 5808 0.322E-01 0.276E-01
DAV: 11 -0.741429793933E+03 0.86747E-03 -0.14777E-02 5872 0.234E-01 0.137E-01
DAV: 12 -0.741429678870E+03 0.11506E-03 -0.31392E-03 5760 0.101E-01 0.569E-02
DAV: 13 -0.741429674673E+03 0.41970E-05 -0.22881E-04 5840 0.310E-02 0.332E-02
DAV: 14 -0.741429674661E+03 0.12260E-07 -0.78102E-05 5696 0.209E-02
3404 T= 368. E= -.73633868E+03 F= -.74142967E+03 E0= -.74143765E+03 EK= 0.50910E+01 SP= 0.00E+00 SK= 0.00E+00
3405 T= 378. E= -.73572126E+03 F= -.74094259E+03 E0= -.74094259E+03 EK= 0.52213E+01 SP= 0.00E+00 SK= 0.00E+00
3406 T= 429. E= -.73546761E+03 F= -.74139946E+03 E0= -.74139946E+03 EK= 0.59318E+01 SP= 0.00E+00 SK= 0.00E+00
3407 T= 452. E= -.73515297E+03 F= -.74139933E+03 E0= -.74139933E+03 EK= 0.62464E+01 SP= 0.00E+00 SK= 0.00E+00
3408 T= 442. E= -.73499241E+03 F= -.74110922E+03 E0= -.74110922E+03 EK= 0.61168E+01 SP= 0.00E+00 SK= 0.00E+00
3409 T= 443. E= -.73479885E+03 F= -.74092961E+03 E0= -.74092961E+03 EK= 0.61308E+01 SP= 0.00E+00 SK= 0.00E+00
3410 T= 442. E= -.73476116E+03 F= -.74086980E+03 E0= -.74086980E+03 EK= 0.61086E+01 SP= 0.00E+00 SK= 0.00E+00
3411 T= 429. E= -.73478200E+03 F= -.74072104E+03 E0= -.74072104E+03 EK= 0.59390E+01 SP= 0.00E+00 SK= 0.00E+00
3412 T= 411. E= -.73491483E+03 F= -.74059334E+03 E0= -.74059334E+03 EK= 0.56785E+01 SP= 0.00E+00 SK= 0.00E+00
3413 T= 394. E= -.73510744E+03 F= -.74056003E+03 E0= -.74056003E+03 EK= 0.54526E+01 SP= 0.00E+00 SK= 0.00E+00
3414 T= 392. E= -.73536689E+03 F= -.74079535E+03 E0= -.74079535E+03 EK= 0.54285E+01 SP= 0.00E+00 SK= 0.00E+00
3415 T= 383. E= -.73570008E+03 F= -.74099812E+03 E0= -.74099812E+03 EK= 0.52980E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.716944286430E+03 0.24485E+02 -0.67770E+03 5120 0.173E+02
DAV: 2 -0.745327570434E+03 -0.28383E+02 -0.28371E+02 6016 0.310E+01
DAV: 3 -0.745594472363E+03 -0.26690E+00 -0.26686E+00 6016 0.322E+00
DAV: 4 -0.745600789578E+03 -0.63172E-02 -0.63166E-02 6016 0.428E-01 0.131E+01
DAV: 5 -0.742030335551E+03 0.35705E+01 -0.41539E+00 6128 0.619E+00 0.693E+00
DAV: 6 -0.741330261145E+03 0.70007E+00 -0.50312E+00 5984 0.567E+00 0.204E+00
DAV: 7 -0.741375179269E+03 -0.44918E-01 -0.97845E-01 5904 0.235E+00 0.169E+00
DAV: 8 -0.741375671077E+03 -0.49181E-03 -0.85698E-02 5920 0.656E-01 0.803E-01
DAV: 9 -0.741373357789E+03 0.23133E-02 -0.17267E-02 6016 0.345E-01 0.378E-01
DAV: 10 -0.741371788519E+03 0.15693E-02 -0.59899E-03 6048 0.270E-01 0.106E-01
DAV: 11 -0.741371894339E+03 -0.10582E-03 -0.37703E-03 5984 0.147E-01 0.637E-02
DAV: 12 -0.741371884996E+03 0.93424E-05 -0.34849E-04 6000 0.408E-02 0.427E-02
DAV: 13 -0.741371871906E+03 0.13091E-04 -0.13166E-04 5952 0.294E-02 0.201E-02
DAV: 14 -0.741371869770E+03 0.21358E-05 -0.18204E-05 4272 0.189E-02
3416 T= 400. E= -.73583407E+03 F= -.74137187E+03 E0= -.74137582E+03 EK= 0.55378E+01 SP= 0.00E+00 SK= 0.00E+00
3417 T= 420. E= -.73548695E+03 F= -.74129078E+03 E0= -.74129078E+03 EK= 0.58038E+01 SP= 0.00E+00 SK= 0.00E+00
3418 T= 436. E= -.73540986E+03 F= -.74144643E+03 E0= -.74144643E+03 EK= 0.60366E+01 SP= 0.00E+00 SK= 0.00E+00
3419 T= 422. E= -.73533190E+03 F= -.74116188E+03 E0= -.74116188E+03 EK= 0.58300E+01 SP= 0.00E+00 SK= 0.00E+00
3420 T= 426. E= -.73522238E+03 F= -.74111317E+03 E0= -.74111317E+03 EK= 0.58908E+01 SP= 0.00E+00 SK= 0.00E+00
3421 T= 421. E= -.73515392E+03 F= -.74097051E+03 E0= -.74097051E+03 EK= 0.58166E+01 SP= 0.00E+00 SK= 0.00E+00
3422 T= 399. E= -.73519906E+03 F= -.74072145E+03 E0= -.74072145E+03 EK= 0.55224E+01 SP= 0.00E+00 SK= 0.00E+00
3423 T= 376. E= -.73533407E+03 F= -.74053247E+03 E0= -.74053247E+03 EK= 0.51984E+01 SP= 0.00E+00 SK= 0.00E+00
3424 T= 371. E= -.73547573E+03 F= -.74060338E+03 E0= -.74060338E+03 EK= 0.51277E+01 SP= 0.00E+00 SK= 0.00E+00
3425 T= 393. E= -.73537463E+03 F= -.74081101E+03 E0= -.74081101E+03 EK= 0.54364E+01 SP= 0.00E+00 SK= 0.00E+00
3426 T= 400. E= -.73534180E+03 F= -.74086795E+03 E0= -.74086795E+03 EK= 0.55261E+01 SP= 0.00E+00 SK= 0.00E+00
3427 T= 414. E= -.73544558E+03 F= -.74116665E+03 E0= -.74116665E+03 EK= 0.57211E+01 SP= 0.00E+00 SK= 0.00E+00
3428 T= 413. E= -.73557773E+03 F= -.74129484E+03 E0= -.74129484E+03 EK= 0.57171E+01 SP= 0.00E+00 SK= 0.00E+00
3429 T= 379. E= -.73597827E+03 F= -.74122578E+03 E0= -.74122578E+03 EK= 0.52475E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.719377012643E+03 0.21995E+02 -0.63844E+03 5120 0.168E+02
DAV: 2 -0.744660012637E+03 -0.25283E+02 -0.25272E+02 6000 0.293E+01
DAV: 3 -0.744897387690E+03 -0.23738E+00 -0.23734E+00 6016 0.301E+00
DAV: 4 -0.744903113610E+03 -0.57259E-02 -0.57254E-02 6048 0.403E-01 0.124E+01
DAV: 5 -0.741861077975E+03 0.30420E+01 -0.33800E+00 5920 0.535E+00 0.661E+00
DAV: 6 -0.741203553604E+03 0.65752E+00 -0.40812E+00 5968 0.498E+00 0.187E+00
DAV: 7 -0.741239872660E+03 -0.36319E-01 -0.78983E-01 5920 0.209E+00 0.144E+00
DAV: 8 -0.741240289636E+03 -0.41698E-03 -0.73361E-02 5920 0.643E-01 0.641E-01
DAV: 9 -0.741237199356E+03 0.30903E-02 -0.12870E-02 5984 0.279E-01 0.274E-01
DAV: 10 -0.741236800677E+03 0.39868E-03 -0.39254E-03 6016 0.200E-01 0.911E-02
DAV: 11 -0.741236863005E+03 -0.62328E-04 -0.22760E-03 5856 0.112E-01 0.612E-02
DAV: 12 -0.741236846249E+03 0.16756E-04 -0.23868E-04 5920 0.340E-02 0.380E-02
DAV: 13 -0.741236841555E+03 0.46944E-05 -0.10429E-04 5712 0.260E-02 0.170E-02
DAV: 14 -0.741236840241E+03 0.13137E-05 -0.14967E-05 3920 0.157E-02
3430 T= 369. E= -.73612922E+03 F= -.74123684E+03 E0= -.74124078E+03 EK= 0.51076E+01 SP= 0.00E+00 SK= 0.00E+00
3431 T= 373. E= -.73596433E+03 F= -.74112537E+03 E0= -.74112537E+03 EK= 0.51610E+01 SP= 0.00E+00 SK= 0.00E+00
3432 T= 387. E= -.73606719E+03 F= -.74142361E+03 E0= -.74142361E+03 EK= 0.53564E+01 SP= 0.00E+00 SK= 0.00E+00
3433 T= 396. E= -.73594564E+03 F= -.74141887E+03 E0= -.74141887E+03 EK= 0.54732E+01 SP= 0.00E+00 SK= 0.00E+00
3434 T= 407. E= -.73576171E+03 F= -.74138415E+03 E0= -.74138415E+03 EK= 0.56224E+01 SP= 0.00E+00 SK= 0.00E+00
3435 T= 422. E= -.73535957E+03 F= -.74120105E+03 E0= -.74120105E+03 EK= 0.58415E+01 SP= 0.00E+00 SK= 0.00E+00
3436 T= 430. E= -.73548938E+03 F= -.74143788E+03 E0= -.74143788E+03 EK= 0.59485E+01 SP= 0.00E+00 SK= 0.00E+00
3437 T= 408. E= -.73573981E+03 F= -.74138603E+03 E0= -.74138603E+03 EK= 0.56462E+01 SP= 0.00E+00 SK= 0.00E+00
3438 T= 396. E= -.73561082E+03 F= -.74108170E+03 E0= -.74108170E+03 EK= 0.54709E+01 SP= 0.00E+00 SK= 0.00E+00
3439 T= 389. E= -.73557674E+03 F= -.74096211E+03 E0= -.74096211E+03 EK= 0.53854E+01 SP= 0.00E+00 SK= 0.00E+00
3440 T= 385. E= -.73543879E+03 F= -.74076010E+03 E0= -.74076010E+03 EK= 0.53213E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723521448999E+03 0.17715E+02 -0.52399E+03 5120 0.153E+02
DAV: 2 -0.743884286867E+03 -0.20363E+02 -0.20355E+02 6016 0.262E+01
DAV: 3 -0.744073512594E+03 -0.18923E+00 -0.18920E+00 6016 0.270E+00
DAV: 4 -0.744078094694E+03 -0.45821E-02 -0.45816E-02 6016 0.362E-01 0.118E+01
DAV: 5 -0.741298755352E+03 0.27793E+01 -0.29790E+00 6016 0.495E+00 0.632E+00
DAV: 6 -0.740668154396E+03 0.63060E+00 -0.39830E+00 5920 0.509E+00 0.164E+00
DAV: 7 -0.740717246730E+03 -0.49092E-01 -0.85095E-01 5904 0.205E+00 0.154E+00
DAV: 8 -0.740716012587E+03 0.12341E-02 -0.50863E-02 6016 0.498E-01 0.880E-01
DAV: 9 -0.740712038040E+03 0.39745E-02 -0.21646E-02 5904 0.349E-01 0.366E-01
DAV: 10 -0.740711391821E+03 0.64622E-03 -0.47115E-03 6352 0.239E-01 0.149E-01
DAV: 11 -0.740711348722E+03 0.43099E-04 -0.49194E-03 5920 0.184E-01 0.738E-02
DAV: 12 -0.740711315836E+03 0.32886E-04 -0.79174E-04 5984 0.653E-02 0.368E-02
DAV: 13 -0.740711309998E+03 0.58377E-05 -0.89966E-05 6032 0.230E-02
3441 T= 375. E= -.73552854E+03 F= -.74071131E+03 E0= -.74071520E+03 EK= 0.51828E+01 SP= 0.00E+00 SK= 0.00E+00
3442 T= 384. E= -.73510912E+03 F= -.74042384E+03 E0= -.74042384E+03 EK= 0.53147E+01 SP= 0.00E+00 SK= 0.00E+00
3443 T= 415. E= -.73470762E+03 F= -.74044892E+03 E0= -.74044892E+03 EK= 0.57413E+01 SP= 0.00E+00 SK= 0.00E+00
3444 T= 450. E= -.73470190E+03 F= -.74092796E+03 E0= -.74092796E+03 EK= 0.62261E+01 SP= 0.00E+00 SK= 0.00E+00
3445 T= 458. E= -.73462685E+03 F= -.74096365E+03 E0= -.74096365E+03 EK= 0.63368E+01 SP= 0.00E+00 SK= 0.00E+00
3446 T= 423. E= -.73494848E+03 F= -.74079289E+03 E0= -.74079289E+03 EK= 0.58444E+01 SP= 0.00E+00 SK= 0.00E+00
3447 T= 420. E= -.73495791E+03 F= -.74076277E+03 E0= -.74076277E+03 EK= 0.58049E+01 SP= 0.00E+00 SK= 0.00E+00
3448 T= 430. E= -.73475444E+03 F= -.74070687E+03 E0= -.74070687E+03 EK= 0.59524E+01 SP= 0.00E+00 SK= 0.00E+00
3449 T= 448. E= -.73476516E+03 F= -.74096222E+03 E0= -.74096222E+03 EK= 0.61971E+01 SP= 0.00E+00 SK= 0.00E+00
3450 T= 415. E= -.73511405E+03 F= -.74085742E+03 E0= -.74085742E+03 EK= 0.57434E+01 SP= 0.00E+00 SK= 0.00E+00
3451 T= 387. E= -.73537793E+03 F= -.74072754E+03 E0= -.74072754E+03 EK= 0.53496E+01 SP= 0.00E+00 SK= 0.00E+00
3452 T= 378. E= -.73558427E+03 F= -.74081020E+03 E0= -.74081020E+03 EK= 0.52259E+01 SP= 0.00E+00 SK= 0.00E+00
3453 T= 376. E= -.73541128E+03 F= -.74061020E+03 E0= -.74061020E+03 EK= 0.51989E+01 SP= 0.00E+00 SK= 0.00E+00
3454 T= 377. E= -.73537159E+03 F= -.74058754E+03 E0= -.74058754E+03 EK= 0.52160E+01 SP= 0.00E+00 SK= 0.00E+00
3455 T= 389. E= -.73555968E+03 F= -.74094588E+03 E0= -.74094588E+03 EK= 0.53862E+01 SP= 0.00E+00 SK= 0.00E+00
3456 T= 407. E= -.73547795E+03 F= -.74110752E+03 E0= -.74110752E+03 EK= 0.56296E+01 SP= 0.00E+00 SK= 0.00E+00
3457 T= 400. E= -.73554017E+03 F= -.74107084E+03 E0= -.74107084E+03 EK= 0.55307E+01 SP= 0.00E+00 SK= 0.00E+00
3458 T= 386. E= -.73568921E+03 F= -.74103354E+03 E0= -.74103354E+03 EK= 0.53443E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714627029283E+03 0.26084E+02 -0.71144E+03 5120 0.178E+02
DAV: 2 -0.744676517185E+03 -0.30049E+02 -0.30033E+02 6016 0.319E+01
DAV: 3 -0.744963602635E+03 -0.28709E+00 -0.28704E+00 6016 0.334E+00
DAV: 4 -0.744970343524E+03 -0.67409E-02 -0.67402E-02 6016 0.445E-01 0.133E+01
DAV: 5 -0.741703090392E+03 0.32673E+01 -0.34000E+00 5904 0.529E+00 0.714E+00
DAV: 6 -0.740999840420E+03 0.70325E+00 -0.43163E+00 6000 0.504E+00 0.193E+00
DAV: 7 -0.741038418747E+03 -0.38578E-01 -0.81204E-01 5936 0.213E+00 0.159E+00
DAV: 8 -0.741040382000E+03 -0.19633E-02 -0.76506E-02 5920 0.588E-01 0.791E-01
DAV: 9 -0.741038099510E+03 0.22825E-02 -0.18392E-02 5776 0.316E-01 0.427E-01
DAV: 10 -0.741037756026E+03 0.34348E-03 -0.17161E-02 6224 0.234E-01 0.205E-01
DAV: 11 -0.741037162521E+03 0.59351E-03 -0.35492E-03 5824 0.128E-01 0.772E-02
DAV: 12 -0.741037170228E+03 -0.77072E-05 -0.59958E-04 6032 0.564E-02 0.416E-02
DAV: 13 -0.741037172738E+03 -0.25104E-05 -0.88326E-05 5840 0.231E-02
3459 T= 381. E= -.73576273E+03 F= -.74103717E+03 E0= -.74104876E+03 EK= 0.52744E+01 SP= 0.00E+00 SK= 0.00E+00
3460 T= 379. E= -.73559630E+03 F= -.74083282E+03 E0= -.74083282E+03 EK= 0.52365E+01 SP= 0.00E+00 SK= 0.00E+00
3461 T= 415. E= -.73550110E+03 F= -.74124159E+03 E0= -.74124159E+03 EK= 0.57405E+01 SP= 0.00E+00 SK= 0.00E+00
3462 T= 436. E= -.73533898E+03 F= -.74136449E+03 E0= -.74136449E+03 EK= 0.60255E+01 SP= 0.00E+00 SK= 0.00E+00
3463 T= 423. E= -.73554729E+03 F= -.74140036E+03 E0= -.74140036E+03 EK= 0.58531E+01 SP= 0.00E+00 SK= 0.00E+00
3464 T= 407. E= -.73579491E+03 F= -.74143097E+03 E0= -.74143097E+03 EK= 0.56361E+01 SP= 0.00E+00 SK= 0.00E+00
3465 T= 393. E= -.73584316E+03 F= -.74128081E+03 E0= -.74128081E+03 EK= 0.54376E+01 SP= 0.00E+00 SK= 0.00E+00
3466 T= 387. E= -.73585955E+03 F= -.74121614E+03 E0= -.74121614E+03 EK= 0.53566E+01 SP= 0.00E+00 SK= 0.00E+00
3467 T= 379. E= -.73579011E+03 F= -.74102548E+03 E0= -.74102548E+03 EK= 0.52354E+01 SP= 0.00E+00 SK= 0.00E+00
3468 T= 363. E= -.73584241E+03 F= -.74085992E+03 E0= -.74085992E+03 EK= 0.50175E+01 SP= 0.00E+00 SK= 0.00E+00
3469 T= 365. E= -.73596739E+03 F= -.74101701E+03 E0= -.74101701E+03 EK= 0.50496E+01 SP= 0.00E+00 SK= 0.00E+00
3470 T= 355. E= -.73606833E+03 F= -.74098035E+03 E0= -.74098035E+03 EK= 0.49120E+01 SP= 0.00E+00 SK= 0.00E+00
3471 T= 363. E= -.73604143E+03 F= -.74106502E+03 E0= -.74106502E+03 EK= 0.50236E+01 SP= 0.00E+00 SK= 0.00E+00
3472 T= 383. E= -.73598742E+03 F= -.74128075E+03 E0= -.74128075E+03 EK= 0.52933E+01 SP= 0.00E+00 SK= 0.00E+00
3473 T= 384. E= -.73591152E+03 F= -.74122417E+03 E0= -.74122417E+03 EK= 0.53126E+01 SP= 0.00E+00 SK= 0.00E+00
3474 T= 377. E= -.73607820E+03 F= -.74129095E+03 E0= -.74129095E+03 EK= 0.52128E+01 SP= 0.00E+00 SK= 0.00E+00
3475 T= 365. E= -.73651629E+03 F= -.74156611E+03 E0= -.74156611E+03 EK= 0.50498E+01 SP= 0.00E+00 SK= 0.00E+00
3476 T= 385. E= -.73643377E+03 F= -.74176543E+03 E0= -.74176543E+03 EK= 0.53317E+01 SP= 0.00E+00 SK= 0.00E+00
3477 T= 416. E= -.73638488E+03 F= -.74213698E+03 E0= -.74213698E+03 EK= 0.57521E+01 SP= 0.00E+00 SK= 0.00E+00
3478 T= 415. E= -.73641800E+03 F= -.74215378E+03 E0= -.74215378E+03 EK= 0.57358E+01 SP= 0.00E+00 SK= 0.00E+00
3479 T= 377. E= -.73660889E+03 F= -.74182937E+03 E0= -.74182937E+03 EK= 0.52205E+01 SP= 0.00E+00 SK= 0.00E+00
3480 T= 345. E= -.73686501E+03 F= -.74163744E+03 E0= -.74163744E+03 EK= 0.47724E+01 SP= 0.00E+00 SK= 0.00E+00
3481 T= 346. E= -.73669784E+03 F= -.74148858E+03 E0= -.74148858E+03 EK= 0.47907E+01 SP= 0.00E+00 SK= 0.00E+00
3482 T= 366. E= -.73626413E+03 F= -.74132277E+03 E0= -.74132277E+03 EK= 0.50586E+01 SP= 0.00E+00 SK= 0.00E+00
3483 T= 393. E= -.73593464E+03 F= -.74136550E+03 E0= -.74136550E+03 EK= 0.54309E+01 SP= 0.00E+00 SK= 0.00E+00
3484 T= 382. E= -.73598035E+03 F= -.74126071E+03 E0= -.74126071E+03 EK= 0.52804E+01 SP= 0.00E+00 SK= 0.00E+00
3485 T= 384. E= -.73600448E+03 F= -.74131316E+03 E0= -.74131316E+03 EK= 0.53087E+01 SP= 0.00E+00 SK= 0.00E+00
3486 T= 377. E= -.73610167E+03 F= -.74131248E+03 E0= -.74131248E+03 EK= 0.52108E+01 SP= 0.00E+00 SK= 0.00E+00
3487 T= 383. E= -.73604090E+03 F= -.74133538E+03 E0= -.74133538E+03 EK= 0.52945E+01 SP= 0.00E+00 SK= 0.00E+00
3488 T= 388. E= -.73607972E+03 F= -.74144970E+03 E0= -.74144970E+03 EK= 0.53700E+01 SP= 0.00E+00 SK= 0.00E+00
3489 T= 412. E= -.73594463E+03 F= -.74164000E+03 E0= -.74164000E+03 EK= 0.56954E+01 SP= 0.00E+00 SK= 0.00E+00
3490 T= 427. E= -.73573431E+03 F= -.74164684E+03 E0= -.74164684E+03 EK= 0.59125E+01 SP= 0.00E+00 SK= 0.00E+00
3491 T= 422. E= -.73548632E+03 F= -.74132683E+03 E0= -.74132683E+03 EK= 0.58405E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.707675563206E+03 0.33362E+02 -0.83185E+03 5120 0.191E+02
DAV: 2 -0.744854886277E+03 -0.37179E+02 -0.37157E+02 6048 0.353E+01
DAV: 3 -0.745225559725E+03 -0.37067E+00 -0.37060E+00 6016 0.375E+00
DAV: 4 -0.745234337063E+03 -0.87773E-02 -0.87763E-02 6048 0.497E-01 0.133E+01
DAV: 5 -0.741926188897E+03 0.33081E+01 -0.40630E+00 5936 0.551E+00 0.716E+00
DAV: 6 -0.741241210028E+03 0.68498E+00 -0.42906E+00 5968 0.519E+00 0.212E+00
DAV: 7 -0.741292091424E+03 -0.50881E-01 -0.86079E-01 6000 0.213E+00 0.157E+00
DAV: 8 -0.741290625865E+03 0.14656E-02 -0.71408E-02 5936 0.589E-01 0.777E-01
DAV: 9 -0.741287640590E+03 0.29853E-02 -0.15513E-02 6000 0.318E-01 0.319E-01
DAV: 10 -0.741287337523E+03 0.30307E-03 -0.31844E-03 6224 0.196E-01 0.102E-01
DAV: 11 -0.741287381628E+03 -0.44105E-04 -0.27032E-03 5984 0.133E-01 0.669E-02
DAV: 12 -0.741287367341E+03 0.14286E-04 -0.28799E-04 5920 0.403E-02 0.422E-02
DAV: 13 -0.741287358193E+03 0.91484E-05 -0.75342E-05 5872 0.224E-02
3492 T= 408. E= -.73564862E+03 F= -.74128736E+03 E0= -.74129133E+03 EK= 0.56387E+01 SP= 0.00E+00 SK= 0.00E+00
3493 T= 414. E= -.73537849E+03 F= -.74110212E+03 E0= -.74110212E+03 EK= 0.57236E+01 SP= 0.00E+00 SK= 0.00E+00
3494 T= 422. E= -.73538111E+03 F= -.74121294E+03 E0= -.74121294E+03 EK= 0.58318E+01 SP= 0.00E+00 SK= 0.00E+00
3495 T= 394. E= -.73555420E+03 F= -.74100789E+03 E0= -.74100789E+03 EK= 0.54537E+01 SP= 0.00E+00 SK= 0.00E+00
3496 T= 397. E= -.73573623E+03 F= -.74123136E+03 E0= -.74123136E+03 EK= 0.54951E+01 SP= 0.00E+00 SK= 0.00E+00
3497 T= 371. E= -.73594694E+03 F= -.74107826E+03 E0= -.74107826E+03 EK= 0.51313E+01 SP= 0.00E+00 SK= 0.00E+00
3498 T= 365. E= -.73609792E+03 F= -.74114457E+03 E0= -.74114457E+03 EK= 0.50466E+01 SP= 0.00E+00 SK= 0.00E+00
3499 T= 375. E= -.73623550E+03 F= -.74141954E+03 E0= -.74141954E+03 EK= 0.51840E+01 SP= 0.00E+00 SK= 0.00E+00
3500 T= 378. E= -.73632978E+03 F= -.74156433E+03 E0= -.74156433E+03 EK= 0.52346E+01 SP= 0.00E+00 SK= 0.00E+00
3501 T= 379. E= -.73632830E+03 F= -.74156580E+03 E0= -.74156580E+03 EK= 0.52375E+01 SP= 0.00E+00 SK= 0.00E+00
3502 T= 391. E= -.73622465E+03 F= -.74163530E+03 E0= -.74163530E+03 EK= 0.54106E+01 SP= 0.00E+00 SK= 0.00E+00
3503 T= 403. E= -.73605321E+03 F= -.74163342E+03 E0= -.74163342E+03 EK= 0.55802E+01 SP= 0.00E+00 SK= 0.00E+00
3504 T= 395. E= -.73621686E+03 F= -.74167547E+03 E0= -.74167547E+03 EK= 0.54586E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723684703980E+03 0.17603E+02 -0.53558E+03 5120 0.154E+02
DAV: 2 -0.744813467478E+03 -0.21129E+02 -0.21118E+02 6016 0.268E+01
DAV: 3 -0.745009420722E+03 -0.19595E+00 -0.19592E+00 6000 0.274E+00
DAV: 4 -0.745013968644E+03 -0.45479E-02 -0.45473E-02 6016 0.365E-01 0.120E+01
DAV: 5 -0.742204588901E+03 0.28094E+01 -0.37607E+00 5984 0.544E+00 0.623E+00
DAV: 6 -0.741693301431E+03 0.51129E+00 -0.33600E+00 5968 0.453E+00 0.204E+00
DAV: 7 -0.741725606901E+03 -0.32305E-01 -0.68741E-01 5952 0.198E+00 0.146E+00
DAV: 8 -0.741725396505E+03 0.21040E-03 -0.75566E-02 5888 0.681E-01 0.643E-01
DAV: 9 -0.741722400702E+03 0.29958E-02 -0.17332E-02 5904 0.319E-01 0.248E-01
DAV: 10 -0.741722293582E+03 0.10712E-03 -0.27908E-03 6048 0.160E-01 0.843E-02
DAV: 11 -0.741722336828E+03 -0.43246E-04 -0.19209E-03 6016 0.104E-01 0.641E-02
DAV: 12 -0.741722316720E+03 0.20108E-04 -0.21665E-04 6000 0.341E-02 0.371E-02
DAV: 13 -0.741722312155E+03 0.45651E-05 -0.10467E-04 5696 0.261E-02 0.149E-02
DAV: 14 -0.741722310474E+03 0.16810E-05 -0.20650E-05 3968 0.162E-02
3505 T= 372. E= -.73657987E+03 F= -.74172231E+03 E0= -.74172637E+03 EK= 0.51424E+01 SP= 0.00E+00 SK= 0.00E+00
3506 T= 360. E= -.73660840E+03 F= -.74158694E+03 E0= -.74158694E+03 EK= 0.49785E+01 SP= 0.00E+00 SK= 0.00E+00
3507 T= 364. E= -.73638491E+03 F= -.74142211E+03 E0= -.74142211E+03 EK= 0.50372E+01 SP= 0.00E+00 SK= 0.00E+00
3508 T= 350. E= -.73634980E+03 F= -.74119249E+03 E0= -.74119249E+03 EK= 0.48427E+01 SP= 0.00E+00 SK= 0.00E+00
3509 T= 347. E= -.73645782E+03 F= -.74126159E+03 E0= -.74126159E+03 EK= 0.48038E+01 SP= 0.00E+00 SK= 0.00E+00
3510 T= 337. E= -.73647709E+03 F= -.74113876E+03 E0= -.74113876E+03 EK= 0.46617E+01 SP= 0.00E+00 SK= 0.00E+00
3511 T= 358. E= -.73650566E+03 F= -.74145250E+03 E0= -.74145250E+03 EK= 0.49468E+01 SP= 0.00E+00 SK= 0.00E+00
3512 T= 371. E= -.73642139E+03 F= -.74155835E+03 E0= -.74155835E+03 EK= 0.51370E+01 SP= 0.00E+00 SK= 0.00E+00
3513 T= 379. E= -.73670042E+03 F= -.74194216E+03 E0= -.74194216E+03 EK= 0.52417E+01 SP= 0.00E+00 SK= 0.00E+00
3514 T= 370. E= -.73691500E+03 F= -.74203668E+03 E0= -.74203668E+03 EK= 0.51217E+01 SP= 0.00E+00 SK= 0.00E+00
3515 T= 367. E= -.73692783E+03 F= -.74200840E+03 E0= -.74200840E+03 EK= 0.50806E+01 SP= 0.00E+00 SK= 0.00E+00
3516 T= 349. E= -.73701984E+03 F= -.74184460E+03 E0= -.74184460E+03 EK= 0.48248E+01 SP= 0.00E+00 SK= 0.00E+00
3517 T= 323. E= -.73708049E+03 F= -.74154867E+03 E0= -.74154867E+03 EK= 0.44682E+01 SP= 0.00E+00 SK= 0.00E+00
3518 T= 296. E= -.73714425E+03 F= -.74123780E+03 E0= -.74123780E+03 EK= 0.40935E+01 SP= 0.00E+00 SK= 0.00E+00
3519 T= 301. E= -.73709550E+03 F= -.74125963E+03 E0= -.74125963E+03 EK= 0.41641E+01 SP= 0.00E+00 SK= 0.00E+00
3520 T= 334. E= -.73681570E+03 F= -.74143691E+03 E0= -.74143691E+03 EK= 0.46212E+01 SP= 0.00E+00 SK= 0.00E+00
3521 T= 382. E= -.73618166E+03 F= -.74146430E+03 E0= -.74146430E+03 EK= 0.52826E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.715727706654E+03 0.25995E+02 -0.66732E+03 5120 0.172E+02
DAV: 2 -0.745135222449E+03 -0.29408E+02 -0.29392E+02 6016 0.317E+01
DAV: 3 -0.745435637773E+03 -0.30042E+00 -0.30037E+00 6016 0.336E+00
DAV: 4 -0.745442551305E+03 -0.69135E-02 -0.69128E-02 6032 0.454E-01 0.125E+01
DAV: 5 -0.742173060580E+03 0.32695E+01 -0.39488E+00 6080 0.586E+00 0.667E+00
DAV: 6 -0.741557535628E+03 0.61552E+00 -0.46431E+00 5968 0.519E+00 0.210E+00
DAV: 7 -0.741583159072E+03 -0.25623E-01 -0.84088E-01 5936 0.202E+00 0.172E+00
DAV: 8 -0.741582055124E+03 0.11039E-02 -0.11628E-01 5968 0.690E-01 0.968E-01
DAV: 9 -0.741583381012E+03 -0.13259E-02 -0.50429E-02 6560 0.564E-01 0.533E-01
DAV: 10 -0.741579744276E+03 0.36367E-02 -0.33641E-02 5824 0.389E-01 0.229E-01
DAV: 11 -0.741579555155E+03 0.18912E-03 -0.11898E-02 5952 0.180E-01 0.126E-01
DAV: 12 -0.741579412316E+03 0.14284E-03 -0.12055E-03 5872 0.665E-02 0.507E-02
DAV: 13 -0.741579405373E+03 0.69427E-05 -0.10716E-04 6096 0.254E-02 0.304E-02
DAV: 14 -0.741579397241E+03 0.81317E-05 -0.40631E-05 4848 0.256E-02
3522 T= 393. E= -.73614300E+03 F= -.74157940E+03 E0= -.74158747E+03 EK= 0.54364E+01 SP= 0.00E+00 SK= 0.00E+00
3523 T= 377. E= -.73601753E+03 F= -.74123479E+03 E0= -.74123479E+03 EK= 0.52173E+01 SP= 0.00E+00 SK= 0.00E+00
3524 T= 396. E= -.73571687E+03 F= -.74119712E+03 E0= -.74119712E+03 EK= 0.54803E+01 SP= 0.00E+00 SK= 0.00E+00
3525 T= 430. E= -.73517225E+03 F= -.74112520E+03 E0= -.74112520E+03 EK= 0.59530E+01 SP= 0.00E+00 SK= 0.00E+00
3526 T= 425. E= -.73522143E+03 F= -.74109715E+03 E0= -.74109715E+03 EK= 0.58757E+01 SP= 0.00E+00 SK= 0.00E+00
3527 T= 404. E= -.73556363E+03 F= -.74114653E+03 E0= -.74114653E+03 EK= 0.55829E+01 SP= 0.00E+00 SK= 0.00E+00
3528 T= 410. E= -.73547757E+03 F= -.74114175E+03 E0= -.74114175E+03 EK= 0.56642E+01 SP= 0.00E+00 SK= 0.00E+00
3529 T= 412. E= -.73532028E+03 F= -.74101953E+03 E0= -.74101953E+03 EK= 0.56993E+01 SP= 0.00E+00 SK= 0.00E+00
3530 T= 398. E= -.73508131E+03 F= -.74058756E+03 E0= -.74058756E+03 EK= 0.55062E+01 SP= 0.00E+00 SK= 0.00E+00
3531 T= 385. E= -.73489534E+03 F= -.74021633E+03 E0= -.74021633E+03 EK= 0.53210E+01 SP= 0.00E+00 SK= 0.00E+00
3532 T= 383. E= -.73492554E+03 F= -.74022222E+03 E0= -.74022222E+03 EK= 0.52967E+01 SP= 0.00E+00 SK= 0.00E+00
3533 T= 383. E= -.73512047E+03 F= -.74041771E+03 E0= -.74041771E+03 EK= 0.52972E+01 SP= 0.00E+00 SK= 0.00E+00
3534 T= 405. E= -.73521163E+03 F= -.74080918E+03 E0= -.74080918E+03 EK= 0.55975E+01 SP= 0.00E+00 SK= 0.00E+00
3535 T= 414. E= -.73535385E+03 F= -.74107872E+03 E0= -.74107872E+03 EK= 0.57249E+01 SP= 0.00E+00 SK= 0.00E+00
3536 T= 419. E= -.73539188E+03 F= -.74118413E+03 E0= -.74118413E+03 EK= 0.57923E+01 SP= 0.00E+00 SK= 0.00E+00
3537 T= 399. E= -.73544264E+03 F= -.74095991E+03 E0= -.74095991E+03 EK= 0.55173E+01 SP= 0.00E+00 SK= 0.00E+00
3538 T= 369. E= -.73561319E+03 F= -.74072212E+03 E0= -.74072212E+03 EK= 0.51089E+01 SP= 0.00E+00 SK= 0.00E+00
3539 T= 372. E= -.73549131E+03 F= -.74063614E+03 E0= -.74063614E+03 EK= 0.51448E+01 SP= 0.00E+00 SK= 0.00E+00
3540 T= 384. E= -.73550039E+03 F= -.74081463E+03 E0= -.74081463E+03 EK= 0.53142E+01 SP= 0.00E+00 SK= 0.00E+00
3541 T= 401. E= -.73560468E+03 F= -.74115563E+03 E0= -.74115563E+03 EK= 0.55510E+01 SP= 0.00E+00 SK= 0.00E+00
3542 T= 399. E= -.73562986E+03 F= -.74114790E+03 E0= -.74114790E+03 EK= 0.55180E+01 SP= 0.00E+00 SK= 0.00E+00
3543 T= 397. E= -.73575579E+03 F= -.74124507E+03 E0= -.74124507E+03 EK= 0.54893E+01 SP= 0.00E+00 SK= 0.00E+00
3544 T= 407. E= -.73564841E+03 F= -.74128325E+03 E0= -.74128325E+03 EK= 0.56348E+01 SP= 0.00E+00 SK= 0.00E+00
3545 T= 382. E= -.73564646E+03 F= -.74093062E+03 E0= -.74093062E+03 EK= 0.52842E+01 SP= 0.00E+00 SK= 0.00E+00
3546 T= 391. E= -.73575936E+03 F= -.74116544E+03 E0= -.74116544E+03 EK= 0.54061E+01 SP= 0.00E+00 SK= 0.00E+00
3547 T= 394. E= -.73582880E+03 F= -.74128023E+03 E0= -.74128023E+03 EK= 0.54514E+01 SP= 0.00E+00 SK= 0.00E+00
3548 T= 397. E= -.73582902E+03 F= -.74131721E+03 E0= -.74131721E+03 EK= 0.54882E+01 SP= 0.00E+00 SK= 0.00E+00
3549 T= 382. E= -.73598891E+03 F= -.74126707E+03 E0= -.74126707E+03 EK= 0.52782E+01 SP= 0.00E+00 SK= 0.00E+00
3550 T= 366. E= -.73632734E+03 F= -.74138522E+03 E0= -.74138522E+03 EK= 0.50579E+01 SP= 0.00E+00 SK= 0.00E+00
3551 T= 348. E= -.73651221E+03 F= -.74131968E+03 E0= -.74131968E+03 EK= 0.48075E+01 SP= 0.00E+00 SK= 0.00E+00
3552 T= 342. E= -.73648151E+03 F= -.74120905E+03 E0= -.74120905E+03 EK= 0.47275E+01 SP= 0.00E+00 SK= 0.00E+00
3553 T= 360. E= -.73652213E+03 F= -.74150679E+03 E0= -.74150679E+03 EK= 0.49847E+01 SP= 0.00E+00 SK= 0.00E+00
3554 T= 362. E= -.73647555E+03 F= -.74148798E+03 E0= -.74148798E+03 EK= 0.50124E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.709787772992E+03 0.31792E+02 -0.75883E+03 5120 0.183E+02
DAV: 2 -0.745168146153E+03 -0.35380E+02 -0.35355E+02 6064 0.349E+01
DAV: 3 -0.745536679975E+03 -0.36853E+00 -0.36847E+00 6016 0.370E+00
DAV: 4 -0.745544940995E+03 -0.82610E-02 -0.82600E-02 6016 0.494E-01 0.131E+01
DAV: 5 -0.742150653602E+03 0.33943E+01 -0.38677E+00 6192 0.620E+00 0.709E+00
DAV: 6 -0.741479830047E+03 0.67082E+00 -0.47052E+00 6000 0.574E+00 0.221E+00
DAV: 7 -0.741525529694E+03 -0.45700E-01 -0.10272E+00 5952 0.247E+00 0.160E+00
DAV: 8 -0.741521855172E+03 0.36745E-02 -0.10154E-01 5968 0.788E-01 0.767E-01
DAV: 9 -0.741518975762E+03 0.28794E-02 -0.22405E-02 6016 0.351E-01 0.367E-01
DAV: 10 -0.741517809076E+03 0.11667E-02 -0.59113E-03 6128 0.294E-01 0.110E-01
DAV: 11 -0.741517867861E+03 -0.58785E-04 -0.46289E-03 5984 0.174E-01 0.852E-02
DAV: 12 -0.741517830080E+03 0.37782E-04 -0.52334E-04 6016 0.499E-02 0.571E-02
DAV: 13 -0.741517796536E+03 0.33544E-04 -0.28989E-04 6016 0.387E-02 0.259E-02
DAV: 14 -0.741517788331E+03 0.82048E-05 -0.26814E-05 4320 0.287E-02
3555 T= 375. E= -.73633315E+03 F= -.74151779E+03 E0= -.74152173E+03 EK= 0.51846E+01 SP= 0.00E+00 SK= 0.00E+00
3556 T= 372. E= -.73637754E+03 F= -.74152800E+03 E0= -.74152800E+03 EK= 0.51505E+01 SP= 0.00E+00 SK= 0.00E+00
3557 T= 370. E= -.73660943E+03 F= -.74172851E+03 E0= -.74172851E+03 EK= 0.51191E+01 SP= 0.00E+00 SK= 0.00E+00
3558 T= 355. E= -.73658853E+03 F= -.74149398E+03 E0= -.74149398E+03 EK= 0.49055E+01 SP= 0.00E+00 SK= 0.00E+00
3559 T= 362. E= -.73656679E+03 F= -.74156889E+03 E0= -.74156889E+03 EK= 0.50021E+01 SP= 0.00E+00 SK= 0.00E+00
3560 T= 365. E= -.73662596E+03 F= -.74166947E+03 E0= -.74166947E+03 EK= 0.50435E+01 SP= 0.00E+00 SK= 0.00E+00
3561 T= 360. E= -.73656630E+03 F= -.74154372E+03 E0= -.74154372E+03 EK= 0.49774E+01 SP= 0.00E+00 SK= 0.00E+00
3562 T= 363. E= -.73671032E+03 F= -.74172465E+03 E0= -.74172465E+03 EK= 0.50143E+01 SP= 0.00E+00 SK= 0.00E+00
3563 T= 398. E= -.73663812E+03 F= -.74214653E+03 E0= -.74214653E+03 EK= 0.55084E+01 SP= 0.00E+00 SK= 0.00E+00
3564 T= 405. E= -.73649620E+03 F= -.74209512E+03 E0= -.74209512E+03 EK= 0.55989E+01 SP= 0.00E+00 SK= 0.00E+00
3565 T= 376. E= -.73678166E+03 F= -.74198083E+03 E0= -.74198083E+03 EK= 0.51992E+01 SP= 0.00E+00 SK= 0.00E+00
3566 T= 357. E= -.73696424E+03 F= -.74190041E+03 E0= -.74190041E+03 EK= 0.49362E+01 SP= 0.00E+00 SK= 0.00E+00
3567 T= 338. E= -.73668075E+03 F= -.74136115E+03 E0= -.74136115E+03 EK= 0.46804E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720100454932E+03 0.21417E+02 -0.61638E+03 5120 0.165E+02
DAV: 2 -0.744247947920E+03 -0.24147E+02 -0.24137E+02 6032 0.286E+01
DAV: 3 -0.744475562957E+03 -0.22762E+00 -0.22758E+00 6016 0.295E+00
DAV: 4 -0.744481212503E+03 -0.56495E-02 -0.56490E-02 6096 0.396E-01 0.121E+01
DAV: 5 -0.741571690907E+03 0.29095E+01 -0.31800E+00 5984 0.492E+00 0.649E+00
DAV: 6 -0.740899763191E+03 0.67193E+00 -0.38056E+00 6000 0.497E+00 0.180E+00
DAV: 7 -0.740947909985E+03 -0.48147E-01 -0.79453E-01 5984 0.198E+00 0.150E+00
DAV: 8 -0.740944539541E+03 0.33704E-02 -0.54365E-02 5936 0.530E-01 0.807E-01
DAV: 9 -0.740941384415E+03 0.31551E-02 -0.19037E-02 5952 0.320E-01 0.302E-01
DAV: 10 -0.740941090104E+03 0.29431E-03 -0.29424E-03 6048 0.190E-01 0.104E-01
DAV: 11 -0.740941135813E+03 -0.45709E-04 -0.29049E-03 6016 0.139E-01 0.643E-02
DAV: 12 -0.740941109011E+03 0.26802E-04 -0.40451E-04 5888 0.497E-02 0.324E-02
DAV: 13 -0.740941104176E+03 0.48355E-05 -0.63106E-05 6016 0.189E-02
3568 T= 325. E= -.73644849E+03 F= -.74094110E+03 E0= -.74094504E+03 EK= 0.44926E+01 SP= 0.00E+00 SK= 0.00E+00
3569 T= 335. E= -.73646848E+03 F= -.74110373E+03 E0= -.74110373E+03 EK= 0.46353E+01 SP= 0.00E+00 SK= 0.00E+00
3570 T= 348. E= -.73604060E+03 F= -.74085951E+03 E0= -.74085951E+03 EK= 0.48189E+01 SP= 0.00E+00 SK= 0.00E+00
3571 T= 375. E= -.73597528E+03 F= -.74115552E+03 E0= -.74115552E+03 EK= 0.51802E+01 SP= 0.00E+00 SK= 0.00E+00
3572 T= 385. E= -.73606385E+03 F= -.74139333E+03 E0= -.74139333E+03 EK= 0.53295E+01 SP= 0.00E+00 SK= 0.00E+00
3573 T= 386. E= -.73602599E+03 F= -.74136244E+03 E0= -.74136244E+03 EK= 0.53364E+01 SP= 0.00E+00 SK= 0.00E+00
3574 T= 394. E= -.73611399E+03 F= -.74156036E+03 E0= -.74156036E+03 EK= 0.54464E+01 SP= 0.00E+00 SK= 0.00E+00
3575 T= 385. E= -.73610682E+03 F= -.74142680E+03 E0= -.74142680E+03 EK= 0.53200E+01 SP= 0.00E+00 SK= 0.00E+00
3576 T= 400. E= -.73574564E+03 F= -.74127438E+03 E0= -.74127438E+03 EK= 0.55287E+01 SP= 0.00E+00 SK= 0.00E+00
3577 T= 417. E= -.73543261E+03 F= -.74119671E+03 E0= -.74119671E+03 EK= 0.57641E+01 SP= 0.00E+00 SK= 0.00E+00
3578 T= 400. E= -.73529785E+03 F= -.74083633E+03 E0= -.74083633E+03 EK= 0.55385E+01 SP= 0.00E+00 SK= 0.00E+00
3579 T= 403. E= -.73520621E+03 F= -.74077698E+03 E0= -.74077698E+03 EK= 0.55708E+01 SP= 0.00E+00 SK= 0.00E+00
3580 T= 402. E= -.73534175E+03 F= -.74090041E+03 E0= -.74090041E+03 EK= 0.55587E+01 SP= 0.00E+00 SK= 0.00E+00
3581 T= 408. E= -.73521044E+03 F= -.74085955E+03 E0= -.74085955E+03 EK= 0.56491E+01 SP= 0.00E+00 SK= 0.00E+00
3582 T= 395. E= -.73526914E+03 F= -.74073328E+03 E0= -.74073328E+03 EK= 0.54641E+01 SP= 0.00E+00 SK= 0.00E+00
3583 T= 371. E= -.73534033E+03 F= -.74047283E+03 E0= -.74047283E+03 EK= 0.51325E+01 SP= 0.00E+00 SK= 0.00E+00
3584 T= 343. E= -.73522207E+03 F= -.73996905E+03 E0= -.73996905E+03 EK= 0.47470E+01 SP= 0.00E+00 SK= 0.00E+00
3585 T= 368. E= -.73500701E+03 F= -.74009132E+03 E0= -.74009132E+03 EK= 0.50843E+01 SP= 0.00E+00 SK= 0.00E+00
3586 T= 400. E= -.73488857E+03 F= -.74042290E+03 E0= -.74042290E+03 EK= 0.55343E+01 SP= 0.00E+00 SK= 0.00E+00
3587 T= 402. E= -.73512641E+03 F= -.74069112E+03 E0= -.74069112E+03 EK= 0.55647E+01 SP= 0.00E+00 SK= 0.00E+00
3588 T= 430. E= -.73528042E+03 F= -.74122866E+03 E0= -.74122866E+03 EK= 0.59482E+01 SP= 0.00E+00 SK= 0.00E+00
3589 T= 426. E= -.73523315E+03 F= -.74113202E+03 E0= -.74113202E+03 EK= 0.58989E+01 SP= 0.00E+00 SK= 0.00E+00
3590 T= 401. E= -.73544778E+03 F= -.74098875E+03 E0= -.74098875E+03 EK= 0.55410E+01 SP= 0.00E+00 SK= 0.00E+00
3591 T= 391. E= -.73560333E+03 F= -.74100947E+03 E0= -.74100947E+03 EK= 0.54061E+01 SP= 0.00E+00 SK= 0.00E+00
3592 T= 385. E= -.73554125E+03 F= -.74086937E+03 E0= -.74086937E+03 EK= 0.53281E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.709886762306E+03 0.31054E+02 -0.79925E+03 5120 0.187E+02
DAV: 2 -0.744970938184E+03 -0.35084E+02 -0.35065E+02 6000 0.343E+01
DAV: 3 -0.745320832546E+03 -0.34989E+00 -0.34982E+00 6032 0.365E+00
DAV: 4 -0.745329243842E+03 -0.84113E-02 -0.84102E-02 6016 0.489E-01 0.141E+01
DAV: 5 -0.741520615282E+03 0.38086E+01 -0.45772E+00 5872 0.612E+00 0.744E+00
DAV: 6 -0.740761698190E+03 0.75892E+00 -0.47982E+00 5936 0.549E+00 0.229E+00
DAV: 7 -0.740802703031E+03 -0.41005E-01 -0.90804E-01 5904 0.221E+00 0.166E+00
DAV: 8 -0.740802628982E+03 0.74049E-04 -0.96947E-02 5936 0.693E-01 0.718E-01
DAV: 9 -0.740798993016E+03 0.36360E-02 -0.15397E-02 5984 0.299E-01 0.312E-01
DAV: 10 -0.740798796605E+03 0.19641E-03 -0.31709E-03 6128 0.186E-01 0.821E-02
DAV: 11 -0.740798873493E+03 -0.76888E-04 -0.18906E-03 6000 0.103E-01 0.582E-02
DAV: 12 -0.740798862277E+03 0.11216E-04 -0.17160E-04 6016 0.294E-02 0.357E-02
DAV: 13 -0.740798859736E+03 0.25415E-05 -0.74691E-05 5648 0.216E-02
3593 T= 406. E= -.73517685E+03 F= -.74079886E+03 E0= -.74080282E+03 EK= 0.56220E+01 SP= 0.00E+00 SK= 0.00E+00
3594 T= 448. E= -.73517210E+03 F= -.74136421E+03 E0= -.74136421E+03 EK= 0.61921E+01 SP= 0.00E+00 SK= 0.00E+00
3595 T= 439. E= -.73515801E+03 F= -.74122828E+03 E0= -.74122828E+03 EK= 0.60703E+01 SP= 0.00E+00 SK= 0.00E+00
3596 T= 419. E= -.73540405E+03 F= -.74119820E+03 E0= -.74119820E+03 EK= 0.57942E+01 SP= 0.00E+00 SK= 0.00E+00
3597 T= 420. E= -.73547202E+03 F= -.74128124E+03 E0= -.74128124E+03 EK= 0.58092E+01 SP= 0.00E+00 SK= 0.00E+00
3598 T= 408. E= -.73548447E+03 F= -.74113131E+03 E0= -.74113131E+03 EK= 0.56468E+01 SP= 0.00E+00 SK= 0.00E+00
3599 T= 376. E= -.73550539E+03 F= -.74070848E+03 E0= -.74070848E+03 EK= 0.52031E+01 SP= 0.00E+00 SK= 0.00E+00
3600 T= 369. E= -.73572708E+03 F= -.74083395E+03 E0= -.74083395E+03 EK= 0.51069E+01 SP= 0.00E+00 SK= 0.00E+00
3601 T= 371. E= -.73574443E+03 F= -.74087769E+03 E0= -.74087769E+03 EK= 0.51333E+01 SP= 0.00E+00 SK= 0.00E+00
3602 T= 374. E= -.73590289E+03 F= -.74107717E+03 E0= -.74107717E+03 EK= 0.51743E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724814526704E+03 0.15984E+02 -0.50787E+03 5312 0.150E+02
DAV: 2 -0.744041491815E+03 -0.19227E+02 -0.19219E+02 6016 0.255E+01
DAV: 3 -0.744223906227E+03 -0.18241E+00 -0.18238E+00 6000 0.262E+00
DAV: 4 -0.744228331788E+03 -0.44256E-02 -0.44252E-02 6080 0.356E-01 0.120E+01
DAV: 5 -0.741314013793E+03 0.29143E+01 -0.34308E+00 6160 0.560E+00 0.636E+00
DAV: 6 -0.740713109724E+03 0.60090E+00 -0.39857E+00 5904 0.523E+00 0.179E+00
DAV: 7 -0.740758868315E+03 -0.45759E-01 -0.85990E-01 5952 0.215E+00 0.153E+00
DAV: 8 -0.740756168841E+03 0.26995E-02 -0.68558E-02 5968 0.573E-01 0.836E-01
DAV: 9 -0.740753460916E+03 0.27079E-02 -0.21579E-02 6000 0.363E-01 0.417E-01
DAV: 10 -0.740751874297E+03 0.15866E-02 -0.55024E-03 6768 0.281E-01 0.129E-01
DAV: 11 -0.740751857972E+03 0.16326E-04 -0.38593E-03 6016 0.163E-01 0.555E-02
DAV: 12 -0.740751866187E+03 -0.82156E-05 -0.53858E-04 6000 0.507E-02 0.393E-02
DAV: 13 -0.740751848498E+03 0.17689E-04 -0.68765E-05 6000 0.216E-02 0.192E-02
DAV: 14 -0.740751842741E+03 0.57575E-05 -0.20315E-05 4256 0.201E-02
3603 T= 380. E= -.73549220E+03 F= -.74075184E+03 E0= -.74075587E+03 EK= 0.52596E+01 SP= 0.00E+00 SK= 0.00E+00
3604 T= 384. E= -.73581417E+03 F= -.74111937E+03 E0= -.74111937E+03 EK= 0.53052E+01 SP= 0.00E+00 SK= 0.00E+00
3605 T= 349. E= -.73622254E+03 F= -.74104674E+03 E0= -.74104674E+03 EK= 0.48242E+01 SP= 0.00E+00 SK= 0.00E+00
3606 T= 345. E= -.73647871E+03 F= -.74125107E+03 E0= -.74125107E+03 EK= 0.47724E+01 SP= 0.00E+00 SK= 0.00E+00
3607 T= 354. E= -.73622727E+03 F= -.74112532E+03 E0= -.74112532E+03 EK= 0.48981E+01 SP= 0.00E+00 SK= 0.00E+00
3608 T= 350. E= -.73622715E+03 F= -.74106893E+03 E0= -.74106893E+03 EK= 0.48418E+01 SP= 0.00E+00 SK= 0.00E+00
3609 T= 357. E= -.73627795E+03 F= -.74121893E+03 E0= -.74121893E+03 EK= 0.49410E+01 SP= 0.00E+00 SK= 0.00E+00
3610 T= 335. E= -.73632451E+03 F= -.74096400E+03 E0= -.74096400E+03 EK= 0.46395E+01 SP= 0.00E+00 SK= 0.00E+00
3611 T= 352. E= -.73616103E+03 F= -.74103557E+03 E0= -.74103557E+03 EK= 0.48745E+01 SP= 0.00E+00 SK= 0.00E+00
3612 T= 369. E= -.73590134E+03 F= -.74100188E+03 E0= -.74100188E+03 EK= 0.51005E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728038647793E+03 0.12713E+02 -0.43533E+03 5120 0.139E+02
DAV: 2 -0.743895141394E+03 -0.15856E+02 -0.15851E+02 6016 0.233E+01
DAV: 3 -0.744043984665E+03 -0.14884E+00 -0.14882E+00 6016 0.238E+00
DAV: 4 -0.744047866466E+03 -0.38818E-02 -0.38814E-02 6048 0.325E-01 0.115E+01
DAV: 5 -0.741308673883E+03 0.27392E+01 -0.31445E+00 5968 0.539E+00 0.611E+00
DAV: 6 -0.740716699767E+03 0.59197E+00 -0.38486E+00 6016 0.523E+00 0.184E+00
DAV: 7 -0.740753393451E+03 -0.36694E-01 -0.85054E-01 6000 0.219E+00 0.158E+00
DAV: 8 -0.740750562257E+03 0.28312E-02 -0.74967E-02 5984 0.606E-01 0.819E-01
DAV: 9 -0.740746115228E+03 0.44470E-02 -0.21403E-02 5984 0.336E-01 0.401E-01
DAV: 10 -0.740744628205E+03 0.14870E-02 -0.51792E-03 6464 0.291E-01 0.139E-01
DAV: 11 -0.740744607482E+03 0.20723E-04 -0.57495E-03 6016 0.202E-01 0.797E-02
DAV: 12 -0.740744585872E+03 0.21609E-04 -0.83011E-04 5952 0.616E-02 0.537E-02
DAV: 13 -0.740744552479E+03 0.33393E-04 -0.14130E-04 6016 0.269E-02 0.252E-02
DAV: 14 -0.740744540705E+03 0.11775E-04 -0.61289E-05 5616 0.290E-02 0.162E-02
DAV: 15 -0.740744537040E+03 0.36649E-05 -0.25089E-05 4000 0.155E-02
3613 T= 375. E= -.73556276E+03 F= -.74074454E+03 E0= -.74075219E+03 EK= 0.51818E+01 SP= 0.00E+00 SK= 0.00E+00
3614 T= 376. E= -.73594749E+03 F= -.74114806E+03 E0= -.74114806E+03 EK= 0.52006E+01 SP= 0.00E+00 SK= 0.00E+00
3615 T= 376. E= -.73614825E+03 F= -.74134193E+03 E0= -.74134193E+03 EK= 0.51937E+01 SP= 0.00E+00 SK= 0.00E+00
3616 T= 404. E= -.73598036E+03 F= -.74157089E+03 E0= -.74157089E+03 EK= 0.55905E+01 SP= 0.00E+00 SK= 0.00E+00
3617 T= 423. E= -.73558655E+03 F= -.74143589E+03 E0= -.74143589E+03 EK= 0.58493E+01 SP= 0.00E+00 SK= 0.00E+00
3618 T= 440. E= -.73570076E+03 F= -.74178972E+03 E0= -.74178972E+03 EK= 0.60890E+01 SP= 0.00E+00 SK= 0.00E+00
3619 T= 421. E= -.73599099E+03 F= -.74181271E+03 E0= -.74181271E+03 EK= 0.58217E+01 SP= 0.00E+00 SK= 0.00E+00
3620 T= 392. E= -.73602903E+03 F= -.74144701E+03 E0= -.74144701E+03 EK= 0.54180E+01 SP= 0.00E+00 SK= 0.00E+00
3621 T= 381. E= -.73600092E+03 F= -.74127480E+03 E0= -.74127480E+03 EK= 0.52739E+01 SP= 0.00E+00 SK= 0.00E+00
3622 T= 366. E= -.73604658E+03 F= -.74111042E+03 E0= -.74111042E+03 EK= 0.50638E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723340950036E+03 0.17404E+02 -0.51783E+03 5120 0.151E+02
DAV: 2 -0.743476164043E+03 -0.20135E+02 -0.20125E+02 6016 0.263E+01
DAV: 3 -0.743663075363E+03 -0.18691E+00 -0.18688E+00 6000 0.268E+00
DAV: 4 -0.743667566200E+03 -0.44908E-02 -0.44902E-02 6032 0.361E-01 0.120E+01
DAV: 5 -0.740868088420E+03 0.27995E+01 -0.31766E+00 6160 0.510E+00 0.644E+00
DAV: 6 -0.740269032742E+03 0.59906E+00 -0.39287E+00 6000 0.485E+00 0.180E+00
DAV: 7 -0.740308737167E+03 -0.39704E-01 -0.76265E-01 5904 0.195E+00 0.154E+00
DAV: 8 -0.740307206898E+03 0.15303E-02 -0.79641E-02 6016 0.555E-01 0.941E-01
DAV: 9 -0.740307368151E+03 -0.16125E-03 -0.43470E-02 5984 0.491E-01 0.534E-01
DAV: 10 -0.740302910059E+03 0.44581E-02 -0.36934E-02 6064 0.432E-01 0.205E-01
DAV: 11 -0.740302635133E+03 0.27493E-03 -0.10692E-02 6000 0.200E-01 0.118E-01
DAV: 12 -0.740302588033E+03 0.47100E-04 -0.13276E-03 5968 0.784E-02 0.631E-02
DAV: 13 -0.740302547119E+03 0.40914E-04 -0.20676E-04 6064 0.355E-02 0.353E-02
DAV: 14 -0.740302521317E+03 0.25802E-04 -0.11325E-04 6000 0.392E-02 0.151E-02
DAV: 15 -0.740302518664E+03 0.26528E-05 -0.40226E-05 5360 0.212E-02
3623 T= 359. E= -.73533563E+03 F= -.74030252E+03 E0= -.74031379E+03 EK= 0.49669E+01 SP= 0.00E+00 SK= 0.00E+00
3624 T= 368. E= -.73578613E+03 F= -.74088074E+03 E0= -.74088074E+03 EK= 0.50946E+01 SP= 0.00E+00 SK= 0.00E+00
3625 T= 391. E= -.73574170E+03 F= -.74115384E+03 E0= -.74115384E+03 EK= 0.54121E+01 SP= 0.00E+00 SK= 0.00E+00
3626 T= 392. E= -.73548013E+03 F= -.74090683E+03 E0= -.74090683E+03 EK= 0.54267E+01 SP= 0.00E+00 SK= 0.00E+00
3627 T= 406. E= -.73563321E+03 F= -.74124256E+03 E0= -.74124256E+03 EK= 0.56094E+01 SP= 0.00E+00 SK= 0.00E+00
3628 T= 391. E= -.73599394E+03 F= -.74139599E+03 E0= -.74139599E+03 EK= 0.54021E+01 SP= 0.00E+00 SK= 0.00E+00
3629 T= 425. E= -.73612516E+03 F= -.74200203E+03 E0= -.74200203E+03 EK= 0.58769E+01 SP= 0.00E+00 SK= 0.00E+00
3630 T= 456. E= -.73602389E+03 F= -.74233428E+03 E0= -.74233428E+03 EK= 0.63104E+01 SP= 0.00E+00 SK= 0.00E+00
3631 T= 458. E= -.73628830E+03 F= -.74262569E+03 E0= -.74262569E+03 EK= 0.63374E+01 SP= 0.00E+00 SK= 0.00E+00
3632 T= 429. E= -.73669163E+03 F= -.74262254E+03 E0= -.74262254E+03 EK= 0.59309E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724952950483E+03 0.15350E+02 -0.50299E+03 5120 0.149E+02
DAV: 2 -0.743829645266E+03 -0.18877E+02 -0.18867E+02 6080 0.254E+01
DAV: 3 -0.744004658968E+03 -0.17501E+00 -0.17498E+00 5936 0.259E+00
DAV: 4 -0.744009022053E+03 -0.43631E-02 -0.43624E-02 6016 0.349E-01 0.122E+01
DAV: 5 -0.741312983760E+03 0.26960E+01 -0.31523E+00 6144 0.529E+00 0.653E+00
DAV: 6 -0.740774949452E+03 0.53803E+00 -0.38984E+00 6016 0.503E+00 0.180E+00
DAV: 7 -0.740818899971E+03 -0.43951E-01 -0.78399E-01 5904 0.207E+00 0.141E+00
DAV: 8 -0.740818748958E+03 0.15101E-03 -0.63829E-02 5952 0.578E-01 0.687E-01
DAV: 9 -0.740816818925E+03 0.19300E-02 -0.15137E-02 6016 0.307E-01 0.323E-01
DAV: 10 -0.740816222222E+03 0.59670E-03 -0.41399E-03 6544 0.225E-01 0.930E-02
DAV: 11 -0.740816275289E+03 -0.53068E-04 -0.25544E-03 6016 0.126E-01 0.564E-02
DAV: 12 -0.740816278610E+03 -0.33205E-05 -0.27867E-04 5968 0.360E-02 0.382E-02
DAV: 13 -0.740816271475E+03 0.71350E-05 -0.10314E-04 5968 0.268E-02 0.175E-02
DAV: 14 -0.740816270348E+03 0.11272E-05 -0.16260E-05 4112 0.170E-02
3633 T= 397. E= -.73531936E+03 F= -.74081627E+03 E0= -.74082024E+03 EK= 0.54969E+01 SP= 0.00E+00 SK= 0.00E+00
3634 T= 385. E= -.73719404E+03 F= -.74252219E+03 E0= -.74252219E+03 EK= 0.53281E+01 SP= 0.00E+00 SK= 0.00E+00
3635 T= 391. E= -.73707088E+03 F= -.74247694E+03 E0= -.74247694E+03 EK= 0.54061E+01 SP= 0.00E+00 SK= 0.00E+00
3636 T= 390. E= -.73701492E+03 F= -.74241088E+03 E0= -.74241088E+03 EK= 0.53960E+01 SP= 0.00E+00 SK= 0.00E+00
3637 T= 387. E= -.73682957E+03 F= -.74217822E+03 E0= -.74217822E+03 EK= 0.53486E+01 SP= 0.00E+00 SK= 0.00E+00
3638 T= 385. E= -.73680306E+03 F= -.74212273E+03 E0= -.74212273E+03 EK= 0.53197E+01 SP= 0.00E+00 SK= 0.00E+00
3639 T= 397. E= -.73659920E+03 F= -.74208827E+03 E0= -.74208827E+03 EK= 0.54891E+01 SP= 0.00E+00 SK= 0.00E+00
3640 T= 408. E= -.73621505E+03 F= -.74185640E+03 E0= -.74185640E+03 EK= 0.56413E+01 SP= 0.00E+00 SK= 0.00E+00
3641 T= 424. E= -.73574887E+03 F= -.74160713E+03 E0= -.74160713E+03 EK= 0.58583E+01 SP= 0.00E+00 SK= 0.00E+00
3642 T= 437. E= -.73585915E+03 F= -.74190260E+03 E0= -.74190260E+03 EK= 0.60434E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725699774643E+03 0.15116E+02 -0.47990E+03 5120 0.146E+02
DAV: 2 -0.743490045072E+03 -0.17790E+02 -0.17783E+02 6016 0.247E+01
DAV: 3 -0.743653243899E+03 -0.16320E+00 -0.16317E+00 6016 0.249E+00
DAV: 4 -0.743657321361E+03 -0.40775E-02 -0.40770E-02 6048 0.338E-01 0.120E+01
DAV: 5 -0.740843515567E+03 0.28138E+01 -0.33225E+00 6160 0.543E+00 0.637E+00
DAV: 6 -0.740279245764E+03 0.56427E+00 -0.38907E+00 5984 0.488E+00 0.181E+00
DAV: 7 -0.740312132420E+03 -0.32887E-01 -0.73765E-01 5936 0.208E+00 0.144E+00
DAV: 8 -0.740313086105E+03 -0.95369E-03 -0.72873E-02 5936 0.633E-01 0.653E-01
DAV: 9 -0.740311081294E+03 0.20048E-02 -0.13510E-02 5984 0.288E-01 0.332E-01
DAV: 10 -0.740310382635E+03 0.69866E-03 -0.54049E-03 6000 0.251E-01 0.879E-02
DAV: 11 -0.740310422480E+03 -0.39845E-04 -0.26604E-03 5904 0.124E-01 0.527E-02
DAV: 12 -0.740310426614E+03 -0.41340E-05 -0.23879E-04 5968 0.330E-02 0.370E-02
DAV: 13 -0.740310427061E+03 -0.44770E-06 -0.97561E-05 5808 0.249E-02
3643 T= 448. E= -.73411321E+03 F= -.74031043E+03 E0= -.74031455E+03 EK= 0.61972E+01 SP= 0.00E+00 SK= 0.00E+00
3644 T= 455. E= -.73585411E+03 F= -.74214495E+03 E0= -.74214495E+03 EK= 0.62908E+01 SP= 0.00E+00 SK= 0.00E+00
3645 T= 455. E= -.73564478E+03 F= -.74193383E+03 E0= -.74193383E+03 EK= 0.62890E+01 SP= 0.00E+00 SK= 0.00E+00
3646 T= 459. E= -.73571765E+03 F= -.74206732E+03 E0= -.74206732E+03 EK= 0.63497E+01 SP= 0.00E+00 SK= 0.00E+00
3647 T= 446. E= -.73561186E+03 F= -.74178538E+03 E0= -.74178538E+03 EK= 0.61735E+01 SP= 0.00E+00 SK= 0.00E+00
3648 T= 441. E= -.73570422E+03 F= -.74179909E+03 E0= -.74179909E+03 EK= 0.60949E+01 SP= 0.00E+00 SK= 0.00E+00
3649 T= 453. E= -.73554172E+03 F= -.74180753E+03 E0= -.74180753E+03 EK= 0.62658E+01 SP= 0.00E+00 SK= 0.00E+00
3650 T= 422. E= -.73581184E+03 F= -.74165196E+03 E0= -.74165196E+03 EK= 0.58401E+01 SP= 0.00E+00 SK= 0.00E+00
3651 T= 418. E= -.73635454E+03 F= -.74213107E+03 E0= -.74213107E+03 EK= 0.57765E+01 SP= 0.00E+00 SK= 0.00E+00
3652 T= 386. E= -.73639496E+03 F= -.74173722E+03 E0= -.74173722E+03 EK= 0.53423E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724340522195E+03 0.15970E+02 -0.50750E+03 5120 0.149E+02
DAV: 2 -0.743758369831E+03 -0.19418E+02 -0.19410E+02 6016 0.256E+01
DAV: 3 -0.743933098075E+03 -0.17473E+00 -0.17470E+00 6016 0.259E+00
DAV: 4 -0.743937387089E+03 -0.42890E-02 -0.42886E-02 6032 0.346E-01 0.123E+01
DAV: 5 -0.740894904553E+03 0.30425E+01 -0.35783E+00 6144 0.535E+00 0.652E+00
DAV: 6 -0.740260818199E+03 0.63409E+00 -0.42449E+00 5952 0.515E+00 0.182E+00
DAV: 7 -0.740302605651E+03 -0.41787E-01 -0.86671E-01 5904 0.212E+00 0.163E+00
DAV: 8 -0.740301277846E+03 0.13278E-02 -0.64767E-02 5984 0.592E-01 0.853E-01
DAV: 9 -0.740297376570E+03 0.39013E-02 -0.21891E-02 5920 0.353E-01 0.354E-01
DAV: 10 -0.740296898332E+03 0.47824E-03 -0.63315E-03 6352 0.239E-01 0.138E-01
DAV: 11 -0.740296873949E+03 0.24382E-04 -0.47131E-03 5760 0.145E-01 0.786E-02
DAV: 12 -0.740296852500E+03 0.21449E-04 -0.56188E-04 5952 0.508E-02 0.515E-02
DAV: 13 -0.740296837507E+03 0.14993E-04 -0.14103E-04 5984 0.286E-02 0.252E-02
DAV: 14 -0.740296840503E+03 -0.29963E-05 -0.42286E-05 5728 0.167E-02
3653 T= 385. E= -.73497468E+03 F= -.74029684E+03 E0= -.74030576E+03 EK= 0.53222E+01 SP= 0.00E+00 SK= 0.00E+00
3654 T= 366. E= -.73625260E+03 F= -.74132066E+03 E0= -.74132066E+03 EK= 0.50681E+01 SP= 0.00E+00 SK= 0.00E+00
3655 T= 348. E= -.73677744E+03 F= -.74159208E+03 E0= -.74159208E+03 EK= 0.48146E+01 SP= 0.00E+00 SK= 0.00E+00
3656 T= 342. E= -.73702628E+03 F= -.74174986E+03 E0= -.74174986E+03 EK= 0.47236E+01 SP= 0.00E+00 SK= 0.00E+00
3657 T= 352. E= -.73684094E+03 F= -.74171291E+03 E0= -.74171291E+03 EK= 0.48720E+01 SP= 0.00E+00 SK= 0.00E+00
3658 T= 377. E= -.73666614E+03 F= -.74188038E+03 E0= -.74188038E+03 EK= 0.52142E+01 SP= 0.00E+00 SK= 0.00E+00
3659 T= 372. E= -.73663662E+03 F= -.74178299E+03 E0= -.74178299E+03 EK= 0.51464E+01 SP= 0.00E+00 SK= 0.00E+00
3660 T= 367. E= -.73661723E+03 F= -.74169295E+03 E0= -.74169295E+03 EK= 0.50757E+01 SP= 0.00E+00 SK= 0.00E+00
3661 T= 363. E= -.73660199E+03 F= -.74162477E+03 E0= -.74162477E+03 EK= 0.50228E+01 SP= 0.00E+00 SK= 0.00E+00
3662 T= 381. E= -.73666354E+03 F= -.74193410E+03 E0= -.74193410E+03 EK= 0.52706E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723112971160E+03 0.17184E+02 -0.52751E+03 5120 0.153E+02
DAV: 2 -0.744042206224E+03 -0.20929E+02 -0.20920E+02 6016 0.266E+01
DAV: 3 -0.744239435025E+03 -0.19723E+00 -0.19720E+00 6016 0.274E+00
DAV: 4 -0.744244060182E+03 -0.46252E-02 -0.46246E-02 6016 0.366E-01 0.116E+01
DAV: 5 -0.741307661648E+03 0.29364E+01 -0.34124E+00 6128 0.552E+00 0.607E+00
DAV: 6 -0.740696267300E+03 0.61139E+00 -0.42901E+00 5952 0.543E+00 0.178E+00
DAV: 7 -0.740732187316E+03 -0.35920E-01 -0.91753E-01 5888 0.226E+00 0.167E+00
DAV: 8 -0.740730920256E+03 0.12671E-02 -0.76861E-02 5920 0.614E-01 0.843E-01
DAV: 9 -0.740725413139E+03 0.55071E-02 -0.21338E-02 5984 0.327E-01 0.349E-01
DAV: 10 -0.740724210766E+03 0.12024E-02 -0.52403E-03 6128 0.285E-01 0.137E-01
DAV: 11 -0.740724310323E+03 -0.99558E-04 -0.63772E-03 5936 0.203E-01 0.102E-01
DAV: 12 -0.740724211805E+03 0.98519E-04 -0.80683E-04 5824 0.655E-02 0.555E-02
DAV: 13 -0.740724189735E+03 0.22069E-04 -0.16651E-04 6016 0.275E-02 0.285E-02
DAV: 14 -0.740724182507E+03 0.72290E-05 -0.31648E-05 4816 0.274E-02
3663 T= 378. E= -.73549045E+03 F= -.74072418E+03 E0= -.74072816E+03 EK= 0.52337E+01 SP= 0.00E+00 SK= 0.00E+00
3664 T= 363. E= -.73670144E+03 F= -.74172215E+03 E0= -.74172215E+03 EK= 0.50207E+01 SP= 0.00E+00 SK= 0.00E+00
3665 T= 361. E= -.73666722E+03 F= -.74165702E+03 E0= -.74165702E+03 EK= 0.49898E+01 SP= 0.00E+00 SK= 0.00E+00
3666 T= 364. E= -.73667212E+03 F= -.74170891E+03 E0= -.74170891E+03 EK= 0.50368E+01 SP= 0.00E+00 SK= 0.00E+00
3667 T= 374. E= -.73682493E+03 F= -.74200402E+03 E0= -.74200402E+03 EK= 0.51791E+01 SP= 0.00E+00 SK= 0.00E+00
3668 T= 365. E= -.73682757E+03 F= -.74186906E+03 E0= -.74186906E+03 EK= 0.50415E+01 SP= 0.00E+00 SK= 0.00E+00
3669 T= 384. E= -.73686300E+03 F= -.74216883E+03 E0= -.74216883E+03 EK= 0.53058E+01 SP= 0.00E+00 SK= 0.00E+00
3670 T= 374. E= -.73668158E+03 F= -.74185134E+03 E0= -.74185134E+03 EK= 0.51698E+01 SP= 0.00E+00 SK= 0.00E+00
3671 T= 379. E= -.73683823E+03 F= -.74207801E+03 E0= -.74207801E+03 EK= 0.52398E+01 SP= 0.00E+00 SK= 0.00E+00
3672 T= 354. E= -.73696935E+03 F= -.74186070E+03 E0= -.74186070E+03 EK= 0.48914E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727319853590E+03 0.13404E+02 -0.46540E+03 5120 0.144E+02
DAV: 2 -0.743859914485E+03 -0.16540E+02 -0.16534E+02 6000 0.239E+01
DAV: 3 -0.744013166364E+03 -0.15325E+00 -0.15323E+00 6016 0.242E+00
DAV: 4 -0.744016979727E+03 -0.38134E-02 -0.38130E-02 6016 0.328E-01 0.114E+01
DAV: 5 -0.741398984386E+03 0.26180E+01 -0.29008E+00 6128 0.517E+00 0.604E+00
DAV: 6 -0.740837633118E+03 0.56135E+00 -0.37849E+00 5968 0.517E+00 0.169E+00
DAV: 7 -0.740876680120E+03 -0.39047E-01 -0.82907E-01 5984 0.208E+00 0.147E+00
DAV: 8 -0.740872995218E+03 0.36849E-02 -0.62473E-02 5952 0.567E-01 0.750E-01
DAV: 9 -0.740863972758E+03 0.90225E-02 -0.21392E-02 5856 0.374E-01 0.337E-01
DAV: 10 -0.740865978046E+03 -0.20053E-02 -0.55138E-02 6400 0.386E-01 0.472E-01
DAV: 11 -0.740862639983E+03 0.33381E-02 -0.23804E-02 5888 0.183E-01 0.129E-01
DAV: 12 -0.740862575166E+03 0.64817E-04 -0.13483E-03 5904 0.840E-02 0.568E-02
DAV: 13 -0.740862553700E+03 0.21466E-04 -0.22754E-04 6688 0.521E-02 0.306E-02
DAV: 14 -0.740862553360E+03 0.33990E-06 -0.11148E-04 6000 0.291E-02 0.283E-02
DAV: 15 -0.740862545104E+03 0.82561E-05 -0.15529E-04 4016 0.191E-02 0.130E-02
DAV: 16 -0.740862543579E+03 0.15252E-05 -0.27679E-05 3568 0.125E-02
3673 T= 361. E= -.73586323E+03 F= -.74086254E+03 E0= -.74087096E+03 EK= 0.49993E+01 SP= 0.00E+00 SK= 0.00E+00
3674 T= 376. E= -.73702714E+03 F= -.74222715E+03 E0= -.74222715E+03 EK= 0.52000E+01 SP= 0.00E+00 SK= 0.00E+00
3675 T= 385. E= -.73687599E+03 F= -.74219918E+03 E0= -.74219918E+03 EK= 0.53232E+01 SP= 0.00E+00 SK= 0.00E+00
3676 T= 392. E= -.73686779E+03 F= -.74228550E+03 E0= -.74228550E+03 EK= 0.54177E+01 SP= 0.00E+00 SK= 0.00E+00
3677 T= 394. E= -.73654311E+03 F= -.74198689E+03 E0= -.74198689E+03 EK= 0.54438E+01 SP= 0.00E+00 SK= 0.00E+00
3678 T= 365. E= -.73667669E+03 F= -.74172279E+03 E0= -.74172279E+03 EK= 0.50461E+01 SP= 0.00E+00 SK= 0.00E+00
3679 T= 352. E= -.73683253E+03 F= -.74170456E+03 E0= -.74170456E+03 EK= 0.48720E+01 SP= 0.00E+00 SK= 0.00E+00
3680 T= 378. E= -.73659559E+03 F= -.74182192E+03 E0= -.74182192E+03 EK= 0.52263E+01 SP= 0.00E+00 SK= 0.00E+00
3681 T= 400. E= -.73642362E+03 F= -.74195303E+03 E0= -.74195303E+03 EK= 0.55294E+01 SP= 0.00E+00 SK= 0.00E+00
3682 T= 399. E= -.73635489E+03 F= -.74187849E+03 E0= -.74187849E+03 EK= 0.55236E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726205921904E+03 0.14657E+02 -0.45638E+03 5120 0.142E+02
DAV: 2 -0.743159483917E+03 -0.16954E+02 -0.16947E+02 6016 0.240E+01
DAV: 3 -0.743310275193E+03 -0.15079E+00 -0.15077E+00 6016 0.242E+00
DAV: 4 -0.743313939180E+03 -0.36640E-02 -0.36636E-02 6016 0.324E-01 0.112E+01
DAV: 5 -0.740732190873E+03 0.25817E+01 -0.29799E+00 6176 0.500E+00 0.595E+00
DAV: 6 -0.740158556591E+03 0.57363E+00 -0.38203E+00 6016 0.529E+00 0.161E+00
DAV: 7 -0.740204703042E+03 -0.46146E-01 -0.88708E-01 5968 0.212E+00 0.161E+00
DAV: 8 -0.740202263307E+03 0.24397E-02 -0.57982E-02 5968 0.525E-01 0.958E-01
DAV: 9 -0.740195538099E+03 0.67252E-02 -0.30766E-02 5936 0.386E-01 0.440E-01
DAV: 10 -0.740194277310E+03 0.12608E-02 -0.54530E-03 6096 0.292E-01 0.205E-01
DAV: 11 -0.740193945881E+03 0.33143E-03 -0.86449E-03 6016 0.274E-01 0.930E-02
DAV: 12 -0.740193926742E+03 0.19139E-04 -0.18923E-03 5920 0.101E-01 0.518E-02
DAV: 13 -0.740193914730E+03 0.12011E-04 -0.17336E-04 6048 0.277E-02 0.363E-02
DAV: 14 -0.740193901019E+03 0.13712E-04 -0.53107E-05 5648 0.217E-02 0.130E-02
DAV: 15 -0.740193892134E+03 0.88841E-05 -0.18634E-05 4096 0.264E-02
3683 T= 368. E= -.73510366E+03 F= -.74019389E+03 E0= -.74019784E+03 EK= 0.50902E+01 SP= 0.00E+00 SK= 0.00E+00
3684 T= 361. E= -.73629737E+03 F= -.74129241E+03 E0= -.74129241E+03 EK= 0.49950E+01 SP= 0.00E+00 SK= 0.00E+00
3685 T= 369. E= -.73650191E+03 F= -.74160103E+03 E0= -.74160103E+03 EK= 0.50991E+01 SP= 0.00E+00 SK= 0.00E+00
3686 T= 351. E= -.73654341E+03 F= -.74140417E+03 E0= -.74140417E+03 EK= 0.48608E+01 SP= 0.00E+00 SK= 0.00E+00
3687 T= 349. E= -.73665407E+03 F= -.74148135E+03 E0= -.74148135E+03 EK= 0.48273E+01 SP= 0.00E+00 SK= 0.00E+00
3688 T= 364. E= -.73672164E+03 F= -.74175558E+03 E0= -.74175558E+03 EK= 0.50339E+01 SP= 0.00E+00 SK= 0.00E+00
3689 T= 370. E= -.73652589E+03 F= -.74163976E+03 E0= -.74163976E+03 EK= 0.51139E+01 SP= 0.00E+00 SK= 0.00E+00
3690 T= 366. E= -.73680089E+03 F= -.74186129E+03 E0= -.74186129E+03 EK= 0.50604E+01 SP= 0.00E+00 SK= 0.00E+00
3691 T= 362. E= -.73692997E+03 F= -.74193191E+03 E0= -.74193191E+03 EK= 0.50019E+01 SP= 0.00E+00 SK= 0.00E+00
3692 T= 379. E= -.73692948E+03 F= -.74217111E+03 E0= -.74217111E+03 EK= 0.52416E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.731470540563E+03 0.87234E+01 -0.36169E+03 5120 0.127E+02
DAV: 2 -0.743400078530E+03 -0.11930E+02 -0.11926E+02 6016 0.204E+01
DAV: 3 -0.743512354271E+03 -0.11228E+00 -0.11226E+00 6016 0.205E+00
DAV: 4 -0.743515305340E+03 -0.29511E-02 -0.29507E-02 6016 0.283E-01 0.106E+01
DAV: 5 -0.741104844210E+03 0.24105E+01 -0.27848E+00 6080 0.538E+00 0.570E+00
DAV: 6 -0.740543335027E+03 0.56151E+00 -0.34542E+00 6064 0.538E+00 0.181E+00
DAV: 7 -0.740577210518E+03 -0.33875E-01 -0.84984E-01 6016 0.222E+00 0.152E+00
DAV: 8 -0.740570904349E+03 0.63062E-02 -0.82008E-02 5888 0.643E-01 0.816E-01
DAV: 9 -0.740565181882E+03 0.57225E-02 -0.22294E-02 6016 0.327E-01 0.397E-01
DAV: 10 -0.740563513754E+03 0.16681E-02 -0.38157E-03 6064 0.283E-01 0.140E-01
DAV: 11 -0.740563369735E+03 0.14402E-03 -0.54181E-03 6016 0.221E-01 0.789E-02
DAV: 12 -0.740563378232E+03 -0.84971E-05 -0.11267E-03 6000 0.720E-02 0.609E-02
DAV: 13 -0.740563345616E+03 0.32616E-04 -0.10845E-04 6016 0.233E-02 0.345E-02
DAV: 14 -0.740563330319E+03 0.15297E-04 -0.90331E-05 6016 0.290E-02 0.158E-02
DAV: 15 -0.740563324781E+03 0.55377E-05 -0.19856E-05 3968 0.185E-02
3693 T= 358. E= -.73561080E+03 F= -.74056332E+03 E0= -.74056729E+03 EK= 0.49525E+01 SP= 0.00E+00 SK= 0.00E+00
3694 T= 363. E= -.73729782E+03 F= -.74231781E+03 E0= -.74231781E+03 EK= 0.50200E+01 SP= 0.00E+00 SK= 0.00E+00
3695 T= 355. E= -.73729750E+03 F= -.74220067E+03 E0= -.74220067E+03 EK= 0.49032E+01 SP= 0.00E+00 SK= 0.00E+00
3696 T= 345. E= -.73733691E+03 F= -.74210358E+03 E0= -.74210358E+03 EK= 0.47667E+01 SP= 0.00E+00 SK= 0.00E+00
3697 T= 368. E= -.73731917E+03 F= -.74240525E+03 E0= -.74240525E+03 EK= 0.50861E+01 SP= 0.00E+00 SK= 0.00E+00
3698 T= 330. E= -.73745151E+03 F= -.74201299E+03 E0= -.74201299E+03 EK= 0.45615E+01 SP= 0.00E+00 SK= 0.00E+00
3699 T= 344. E= -.73763817E+03 F= -.74240099E+03 E0= -.74240099E+03 EK= 0.47628E+01 SP= 0.00E+00 SK= 0.00E+00
3700 T= 373. E= -.73720057E+03 F= -.74235472E+03 E0= -.74235472E+03 EK= 0.51541E+01 SP= 0.00E+00 SK= 0.00E+00
3701 T= 387. E= -.73666789E+03 F= -.74202094E+03 E0= -.74202094E+03 EK= 0.53531E+01 SP= 0.00E+00 SK= 0.00E+00
3702 T= 416. E= -.73653416E+03 F= -.74229338E+03 E0= -.74229338E+03 EK= 0.57592E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727320709730E+03 0.13243E+02 -0.46672E+03 5120 0.144E+02
DAV: 2 -0.744035970136E+03 -0.16715E+02 -0.16710E+02 6016 0.238E+01
DAV: 3 -0.744191468015E+03 -0.15550E+00 -0.15547E+00 6016 0.243E+00
DAV: 4 -0.744195342672E+03 -0.38747E-02 -0.38742E-02 6016 0.327E-01 0.109E+01
DAV: 5 -0.741792875043E+03 0.24025E+01 -0.25147E+00 6016 0.492E+00 0.589E+00
DAV: 6 -0.741227018806E+03 0.56586E+00 -0.36280E+00 5984 0.529E+00 0.160E+00
DAV: 7 -0.741274036846E+03 -0.47018E-01 -0.90737E-01 5984 0.209E+00 0.155E+00
DAV: 8 -0.741269278200E+03 0.47586E-02 -0.89117E-02 5952 0.532E-01 0.106E+00
DAV: 9 -0.741266188696E+03 0.30895E-02 -0.46371E-02 5824 0.449E-01 0.530E-01
DAV: 10 -0.741262440421E+03 0.37483E-02 -0.16481E-02 5936 0.377E-01 0.213E-01
DAV: 11 -0.741262053843E+03 0.38658E-03 -0.91063E-03 5984 0.260E-01 0.827E-02
DAV: 12 -0.741262095885E+03 -0.42042E-04 -0.17719E-03 5968 0.864E-02 0.555E-02
DAV: 13 -0.741262073509E+03 0.22376E-04 -0.17645E-04 6000 0.333E-02 0.300E-02
DAV: 14 -0.741262074022E+03 -0.51268E-06 -0.56432E-05 4736 0.174E-02
3703 T= 406. E= -.73565139E+03 F= -.74126207E+03 E0= -.74127060E+03 EK= 0.56107E+01 SP= 0.00E+00 SK= 0.00E+00
3704 T= 359. E= -.73647258E+03 F= -.74143970E+03 E0= -.74143970E+03 EK= 0.49671E+01 SP= 0.00E+00 SK= 0.00E+00
3705 T= 355. E= -.73674708E+03 F= -.74165281E+03 E0= -.74165281E+03 EK= 0.49057E+01 SP= 0.00E+00 SK= 0.00E+00
3706 T= 347. E= -.73682967E+03 F= -.74162532E+03 E0= -.74162532E+03 EK= 0.47957E+01 SP= 0.00E+00 SK= 0.00E+00
3707 T= 357. E= -.73649205E+03 F= -.74143535E+03 E0= -.74143535E+03 EK= 0.49433E+01 SP= 0.00E+00 SK= 0.00E+00
3708 T= 366. E= -.73671826E+03 F= -.74178209E+03 E0= -.74178209E+03 EK= 0.50638E+01 SP= 0.00E+00 SK= 0.00E+00
3709 T= 356. E= -.73674316E+03 F= -.74166301E+03 E0= -.74166301E+03 EK= 0.49198E+01 SP= 0.00E+00 SK= 0.00E+00
3710 T= 382. E= -.73660791E+03 F= -.74188831E+03 E0= -.74188831E+03 EK= 0.52804E+01 SP= 0.00E+00 SK= 0.00E+00
3711 T= 386. E= -.73647471E+03 F= -.74181099E+03 E0= -.74181099E+03 EK= 0.53363E+01 SP= 0.00E+00 SK= 0.00E+00
3712 T= 382. E= -.73660397E+03 F= -.74188707E+03 E0= -.74188707E+03 EK= 0.52831E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729906908495E+03 0.11355E+02 -0.38922E+03 5120 0.131E+02
DAV: 2 -0.743696332469E+03 -0.13789E+02 -0.13785E+02 6016 0.217E+01
DAV: 3 -0.743825229462E+03 -0.12890E+00 -0.12888E+00 6016 0.220E+00
DAV: 4 -0.743828463495E+03 -0.32340E-02 -0.32337E-02 6032 0.300E-01 0.105E+01
DAV: 5 -0.741600820996E+03 0.22276E+01 -0.27520E+00 6128 0.512E+00 0.549E+00
DAV: 6 -0.741175894865E+03 0.42493E+00 -0.29949E+00 6000 0.446E+00 0.167E+00
DAV: 7 -0.741207393540E+03 -0.31499E-01 -0.60560E-01 5888 0.182E+00 0.130E+00
DAV: 8 -0.741205824706E+03 0.15688E-02 -0.54898E-02 5920 0.558E-01 0.608E-01
DAV: 9 -0.741204441865E+03 0.13828E-02 -0.13333E-02 5984 0.282E-01 0.300E-01
DAV: 10 -0.741203740500E+03 0.70136E-03 -0.35038E-03 6624 0.205E-01 0.811E-02
DAV: 11 -0.741203780665E+03 -0.40165E-04 -0.19529E-03 5888 0.112E-01 0.445E-02
DAV: 12 -0.741203777284E+03 0.33809E-05 -0.23268E-04 6032 0.334E-02 0.297E-02
DAV: 13 -0.741203772315E+03 0.49686E-05 -0.77113E-05 5568 0.218E-02
3713 T= 395. E= -.73574533E+03 F= -.74120377E+03 E0= -.74120764E+03 EK= 0.54584E+01 SP= 0.00E+00 SK= 0.00E+00
3714 T= 409. E= -.73652074E+03 F= -.74217221E+03 E0= -.74217221E+03 EK= 0.56515E+01 SP= 0.00E+00 SK= 0.00E+00
3715 T= 411. E= -.73645541E+03 F= -.74213552E+03 E0= -.74213552E+03 EK= 0.56801E+01 SP= 0.00E+00 SK= 0.00E+00
3716 T= 372. E= -.73648653E+03 F= -.74163790E+03 E0= -.74163790E+03 EK= 0.51514E+01 SP= 0.00E+00 SK= 0.00E+00
3717 T= 358. E= -.73670579E+03 F= -.74165890E+03 E0= -.74165890E+03 EK= 0.49531E+01 SP= 0.00E+00 SK= 0.00E+00
3718 T= 349. E= -.73657277E+03 F= -.74139875E+03 E0= -.74139875E+03 EK= 0.48260E+01 SP= 0.00E+00 SK= 0.00E+00
3719 T= 348. E= -.73663136E+03 F= -.74143929E+03 E0= -.74143929E+03 EK= 0.48079E+01 SP= 0.00E+00 SK= 0.00E+00
3720 T= 342. E= -.73686384E+03 F= -.74159430E+03 E0= -.74159430E+03 EK= 0.47305E+01 SP= 0.00E+00 SK= 0.00E+00
3721 T= 351. E= -.73673544E+03 F= -.74158652E+03 E0= -.74158652E+03 EK= 0.48511E+01 SP= 0.00E+00 SK= 0.00E+00
3722 T= 371. E= -.73643001E+03 F= -.74155561E+03 E0= -.74155561E+03 EK= 0.51256E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727481099631E+03 0.13723E+02 -0.44571E+03 5120 0.140E+02
DAV: 2 -0.743509177404E+03 -0.16028E+02 -0.16023E+02 6016 0.233E+01
DAV: 3 -0.743657629321E+03 -0.14845E+00 -0.14843E+00 6016 0.237E+00
DAV: 4 -0.743661336128E+03 -0.37068E-02 -0.37065E-02 6016 0.321E-01 0.110E+01
DAV: 5 -0.741292173509E+03 0.23692E+01 -0.29628E+00 6144 0.497E+00 0.574E+00
DAV: 6 -0.740803636732E+03 0.48854E+00 -0.32226E+00 5968 0.476E+00 0.163E+00
DAV: 7 -0.740848379717E+03 -0.44743E-01 -0.75155E-01 5888 0.179E+00 0.156E+00
DAV: 8 -0.740842435473E+03 0.59442E-02 -0.39648E-02 6048 0.435E-01 0.104E+00
DAV: 9 -0.740840600796E+03 0.18347E-02 -0.40564E-02 5920 0.441E-01 0.564E-01
DAV: 10 -0.740838635793E+03 0.19650E-02 -0.22617E-02 5968 0.244E-01 0.249E-01
DAV: 11 -0.740837630894E+03 0.10049E-02 -0.56683E-03 5856 0.211E-01 0.115E-01
DAV: 12 -0.740837585470E+03 0.45425E-04 -0.27124E-03 5984 0.131E-01 0.558E-02
DAV: 13 -0.740837587564E+03 -0.20943E-05 -0.46039E-04 5952 0.487E-02 0.353E-02
DAV: 14 -0.740837571129E+03 0.16435E-04 -0.10916E-04 6016 0.249E-02 0.202E-02
DAV: 15 -0.740837563645E+03 0.74839E-05 -0.16054E-05 4000 0.250E-02
3723 T= 381. E= -.73557231E+03 F= -.74083756E+03 E0= -.74084596E+03 EK= 0.52653E+01 SP= 0.00E+00 SK= 0.00E+00
3724 T= 379. E= -.73657012E+03 F= -.74180647E+03 E0= -.74180647E+03 EK= 0.52363E+01 SP= 0.00E+00 SK= 0.00E+00
3725 T= 398. E= -.73643088E+03 F= -.74192872E+03 E0= -.74192872E+03 EK= 0.54978E+01 SP= 0.00E+00 SK= 0.00E+00
3726 T= 401. E= -.73648825E+03 F= -.74203035E+03 E0= -.74203035E+03 EK= 0.55421E+01 SP= 0.00E+00 SK= 0.00E+00
3727 T= 371. E= -.73674368E+03 F= -.74187769E+03 E0= -.74187769E+03 EK= 0.51340E+01 SP= 0.00E+00 SK= 0.00E+00
3728 T= 373. E= -.73664519E+03 F= -.74180941E+03 E0= -.74180941E+03 EK= 0.51642E+01 SP= 0.00E+00 SK= 0.00E+00
3729 T= 366. E= -.73649199E+03 F= -.74155313E+03 E0= -.74155313E+03 EK= 0.50611E+01 SP= 0.00E+00 SK= 0.00E+00
3730 T= 356. E= -.73658250E+03 F= -.74150931E+03 E0= -.74150931E+03 EK= 0.49268E+01 SP= 0.00E+00 SK= 0.00E+00
3731 T= 360. E= -.73663127E+03 F= -.74160824E+03 E0= -.74160824E+03 EK= 0.49770E+01 SP= 0.00E+00 SK= 0.00E+00
3732 T= 366. E= -.73664093E+03 F= -.74170437E+03 E0= -.74170437E+03 EK= 0.50634E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728117474990E+03 0.12720E+02 -0.43075E+03 5120 0.138E+02
DAV: 2 -0.743698418556E+03 -0.15581E+02 -0.15575E+02 6016 0.231E+01
DAV: 3 -0.743839125317E+03 -0.14071E+00 -0.14068E+00 6016 0.234E+00
DAV: 4 -0.743842613815E+03 -0.34885E-02 -0.34881E-02 6032 0.315E-01 0.113E+01
DAV: 5 -0.741406635445E+03 0.24360E+01 -0.29712E+00 6000 0.487E+00 0.591E+00
DAV: 6 -0.740895733950E+03 0.51090E+00 -0.31755E+00 5920 0.454E+00 0.168E+00
DAV: 7 -0.740933630832E+03 -0.37897E-01 -0.67243E-01 5968 0.188E+00 0.143E+00
DAV: 8 -0.740930484817E+03 0.31460E-02 -0.55488E-02 5952 0.560E-01 0.740E-01
DAV: 9 -0.740927575635E+03 0.29092E-02 -0.17887E-02 6000 0.308E-01 0.324E-01
DAV: 10 -0.740927304617E+03 0.27102E-03 -0.30792E-03 6064 0.180E-01 0.107E-01
DAV: 11 -0.740927326360E+03 -0.21743E-04 -0.23937E-03 6016 0.123E-01 0.614E-02
DAV: 12 -0.740927325276E+03 0.10840E-05 -0.45352E-04 5808 0.393E-02 0.456E-02
DAV: 13 -0.740927311762E+03 0.13514E-04 -0.94248E-05 5904 0.220E-02 0.228E-02
DAV: 14 -0.740927312071E+03 -0.30895E-06 -0.41173E-05 5440 0.165E-02
3733 T= 386. E= -.73558435E+03 F= -.74092731E+03 E0= -.74093594E+03 EK= 0.53430E+01 SP= 0.00E+00 SK= 0.00E+00
3734 T= 403. E= -.73647320E+03 F= -.74204561E+03 E0= -.74204561E+03 EK= 0.55724E+01 SP= 0.00E+00 SK= 0.00E+00
3735 T= 402. E= -.73667731E+03 F= -.74223819E+03 E0= -.74223819E+03 EK= 0.55609E+01 SP= 0.00E+00 SK= 0.00E+00
3736 T= 408. E= -.73678992E+03 F= -.74243239E+03 E0= -.74243239E+03 EK= 0.56425E+01 SP= 0.00E+00 SK= 0.00E+00
3737 T= 423. E= -.73669721E+03 F= -.74254588E+03 E0= -.74254588E+03 EK= 0.58487E+01 SP= 0.00E+00 SK= 0.00E+00
3738 T= 397. E= -.73706599E+03 F= -.74255251E+03 E0= -.74255251E+03 EK= 0.54865E+01 SP= 0.00E+00 SK= 0.00E+00
3739 T= 381. E= -.73742036E+03 F= -.74269170E+03 E0= -.74269170E+03 EK= 0.52713E+01 SP= 0.00E+00 SK= 0.00E+00
3740 T= 397. E= -.73695409E+03 F= -.74244856E+03 E0= -.74244856E+03 EK= 0.54945E+01 SP= 0.00E+00 SK= 0.00E+00
3741 T= 432. E= -.73627293E+03 F= -.74224568E+03 E0= -.74224568E+03 EK= 0.59727E+01 SP= 0.00E+00 SK= 0.00E+00
3742 T= 423. E= -.73624217E+03 F= -.74209626E+03 E0= -.74209626E+03 EK= 0.58541E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725915800181E+03 0.15012E+02 -0.51014E+03 5120 0.151E+02
DAV: 2 -0.744243989366E+03 -0.18328E+02 -0.18321E+02 6016 0.251E+01
DAV: 3 -0.744414753812E+03 -0.17076E+00 -0.17073E+00 6016 0.256E+00
DAV: 4 -0.744418991084E+03 -0.42373E-02 -0.42368E-02 6016 0.349E-01 0.120E+01
DAV: 5 -0.741532443545E+03 0.28865E+01 -0.33647E+00 5936 0.539E+00 0.640E+00
DAV: 6 -0.740894956976E+03 0.63749E+00 -0.40011E+00 6016 0.533E+00 0.192E+00
DAV: 7 -0.740937761067E+03 -0.42804E-01 -0.87787E-01 5984 0.209E+00 0.162E+00
DAV: 8 -0.740932029010E+03 0.57321E-02 -0.65193E-02 6016 0.543E-01 0.899E-01
DAV: 9 -0.740926880410E+03 0.51486E-02 -0.22226E-02 5824 0.346E-01 0.401E-01
DAV: 10 -0.740925784144E+03 0.10963E-02 -0.75578E-03 5936 0.240E-01 0.152E-01
DAV: 11 -0.740925708676E+03 0.75468E-04 -0.52652E-03 5872 0.177E-01 0.887E-02
DAV: 12 -0.740925652788E+03 0.55888E-04 -0.92269E-04 5840 0.650E-02 0.538E-02
DAV: 13 -0.740925616029E+03 0.36758E-04 -0.17783E-04 5936 0.349E-02 0.337E-02
DAV: 14 -0.740925554704E+03 0.61325E-04 -0.49474E-05 5728 0.420E-02 0.239E-02
DAV: 15 -0.740925517832E+03 0.36873E-04 -0.72102E-05 5920 0.283E-02 0.220E-02
DAV: 16 -0.740925503489E+03 0.14343E-04 -0.14238E-05 4176 0.108E-02 0.224E-02
DAV: 17 -0.740925536568E+03 -0.33079E-04 -0.21157E-06 3792 0.156E-02 0.255E-02
DAV: 18 -0.740925715711E+03 -0.17914E-03 -0.22505E-04 6352 0.128E-01 0.511E-02
DAV: 19 -0.740925776543E+03 -0.60832E-04 -0.40049E-04 5904 0.367E-02 0.404E-02
DAV: 20 -0.740925813980E+03 -0.37438E-04 -0.59524E-06 4224 0.186E-02 0.453E-02
DAV: 21 -0.740925259991E+03 0.55399E-03 -0.37670E-04 6032 0.233E-01 0.684E-02
DAV: 22 -0.740925213458E+03 0.46533E-04 -0.14621E-03 5968 0.873E-02 0.548E-02
DAV: 23 -0.740925224310E+03 -0.10851E-04 -0.16822E-04 5808 0.237E-02 0.343E-02
DAV: 24 -0.740925164093E+03 0.60217E-04 -0.11038E-04 5488 0.411E-02 0.366E-02
DAV: 25 -0.740925164742E+03 -0.64939E-06 -0.51457E-05 5312 0.115E-02
3743 T= 382. E= -.73564284E+03 F= -.74092516E+03 E0= -.74093749E+03 EK= 0.52823E+01 SP= 0.00E+00 SK= 0.00E+00
3744 T= 380. E= -.73666619E+03 F= -.74191764E+03 E0= -.74191764E+03 EK= 0.52515E+01 SP= 0.00E+00 SK= 0.00E+00
3745 T= 378. E= -.73687919E+03 F= -.74211364E+03 E0= -.74211364E+03 EK= 0.52344E+01 SP= 0.00E+00 SK= 0.00E+00
3746 T= 358. E= -.73718053E+03 F= -.74213016E+03 E0= -.74213016E+03 EK= 0.49496E+01 SP= 0.00E+00 SK= 0.00E+00
3747 T= 350. E= -.73723033E+03 F= -.74207696E+03 E0= -.74207696E+03 EK= 0.48466E+01 SP= 0.00E+00 SK= 0.00E+00
3748 T= 324. E= -.73724709E+03 F= -.74173239E+03 E0= -.74173239E+03 EK= 0.44853E+01 SP= 0.00E+00 SK= 0.00E+00
3749 T= 311. E= -.73724109E+03 F= -.74154469E+03 E0= -.74154469E+03 EK= 0.43036E+01 SP= 0.00E+00 SK= 0.00E+00
3750 T= 315. E= -.73729157E+03 F= -.74164674E+03 E0= -.74164674E+03 EK= 0.43552E+01 SP= 0.00E+00 SK= 0.00E+00
3751 T= 334. E= -.73743536E+03 F= -.74204813E+03 E0= -.74204813E+03 EK= 0.46128E+01 SP= 0.00E+00 SK= 0.00E+00
3752 T= 368. E= -.73740239E+03 F= -.74249165E+03 E0= -.74249165E+03 EK= 0.50893E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.731094505832E+03 0.98307E+01 -0.38807E+03 5120 0.131E+02
DAV: 2 -0.744244730034E+03 -0.13150E+02 -0.13146E+02 6032 0.212E+01
DAV: 3 -0.744364241654E+03 -0.11951E+00 -0.11950E+00 6016 0.213E+00
DAV: 4 -0.744367187273E+03 -0.29456E-02 -0.29453E-02 6016 0.289E-01 0.102E+01
DAV: 5 -0.742097762889E+03 0.22694E+01 -0.27491E+00 5952 0.478E+00 0.531E+00
DAV: 6 -0.741617152134E+03 0.48061E+00 -0.30474E+00 6000 0.465E+00 0.163E+00
DAV: 7 -0.741654218738E+03 -0.37067E-01 -0.67474E-01 5968 0.183E+00 0.145E+00
DAV: 8 -0.741650391313E+03 0.38274E-02 -0.57405E-02 5952 0.515E-01 0.769E-01
DAV: 9 -0.741647403617E+03 0.29877E-02 -0.16216E-02 5904 0.291E-01 0.345E-01
DAV: 10 -0.741647059721E+03 0.34390E-03 -0.33928E-03 6096 0.183E-01 0.102E-01
DAV: 11 -0.741647054781E+03 0.49396E-05 -0.23478E-03 5984 0.122E-01 0.559E-02
DAV: 12 -0.741647053350E+03 0.14308E-05 -0.30419E-04 5888 0.374E-02 0.404E-02
DAV: 13 -0.741647044400E+03 0.89508E-05 -0.91570E-05 6016 0.232E-02
3753 T= 370. E= -.73653429E+03 F= -.74164704E+03 E0= -.74165563E+03 EK= 0.51127E+01 SP= 0.00E+00 SK= 0.00E+00
3754 T= 376. E= -.73723217E+03 F= -.74243073E+03 E0= -.74243073E+03 EK= 0.51986E+01 SP= 0.00E+00 SK= 0.00E+00
3755 T= 392. E= -.73722949E+03 F= -.74265454E+03 E0= -.74265454E+03 EK= 0.54251E+01 SP= 0.00E+00 SK= 0.00E+00
3756 T= 359. E= -.73754552E+03 F= -.74251546E+03 E0= -.74251546E+03 EK= 0.49699E+01 SP= 0.00E+00 SK= 0.00E+00
3757 T= 338. E= -.73768373E+03 F= -.74235612E+03 E0= -.74235612E+03 EK= 0.46724E+01 SP= 0.00E+00 SK= 0.00E+00
3758 T= 339. E= -.73765566E+03 F= -.74234567E+03 E0= -.74234567E+03 EK= 0.46900E+01 SP= 0.00E+00 SK= 0.00E+00
3759 T= 351. E= -.73756796E+03 F= -.74242398E+03 E0= -.74242398E+03 EK= 0.48560E+01 SP= 0.00E+00 SK= 0.00E+00
3760 T= 362. E= -.73766093E+03 F= -.74266508E+03 E0= -.74266508E+03 EK= 0.50041E+01 SP= 0.00E+00 SK= 0.00E+00
3761 T= 342. E= -.73800105E+03 F= -.74272760E+03 E0= -.74272760E+03 EK= 0.47266E+01 SP= 0.00E+00 SK= 0.00E+00
3762 T= 360. E= -.73776840E+03 F= -.74274452E+03 E0= -.74274452E+03 EK= 0.49761E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730496579804E+03 0.11150E+02 -0.40424E+03 5120 0.134E+02
DAV: 2 -0.744457898888E+03 -0.13961E+02 -0.13957E+02 6016 0.218E+01
DAV: 3 -0.744589389009E+03 -0.13149E+00 -0.13147E+00 6016 0.223E+00
DAV: 4 -0.744592659420E+03 -0.32704E-02 -0.32701E-02 6016 0.305E-01 0.104E+01
DAV: 5 -0.742342700170E+03 0.22500E+01 -0.26607E+00 6016 0.460E+00 0.549E+00
DAV: 6 -0.741875350484E+03 0.46735E+00 -0.29817E+00 5952 0.437E+00 0.158E+00
DAV: 7 -0.741910586981E+03 -0.35236E-01 -0.61210E-01 5888 0.170E+00 0.137E+00
DAV: 8 -0.741908169382E+03 0.24176E-02 -0.64557E-02 5904 0.452E-01 0.894E-01
DAV: 9 -0.741907493443E+03 0.67594E-03 -0.27969E-02 5888 0.375E-01 0.436E-01
DAV: 10 -0.741904742212E+03 0.27512E-02 -0.13627E-02 5904 0.294E-01 0.127E-01
DAV: 11 -0.741904782236E+03 -0.40024E-04 -0.33947E-03 6016 0.155E-01 0.753E-02
DAV: 12 -0.741904808215E+03 -0.25979E-04 -0.69413E-04 5888 0.529E-02 0.461E-02
DAV: 13 -0.741904790363E+03 0.17852E-04 -0.59952E-05 5728 0.179E-02 0.273E-02
DAV: 14 -0.741904786105E+03 0.42579E-05 -0.62522E-05 5920 0.229E-02
3763 T= 383. E= -.73660377E+03 F= -.74190479E+03 E0= -.74191320E+03 EK= 0.53010E+01 SP= 0.00E+00 SK= 0.00E+00
3764 T= 374. E= -.73705479E+03 F= -.74222522E+03 E0= -.74222522E+03 EK= 0.51704E+01 SP= 0.00E+00 SK= 0.00E+00
3765 T= 382. E= -.73705162E+03 F= -.74233344E+03 E0= -.74233344E+03 EK= 0.52818E+01 SP= 0.00E+00 SK= 0.00E+00
3766 T= 366. E= -.73684428E+03 F= -.74190519E+03 E0= -.74190519E+03 EK= 0.50609E+01 SP= 0.00E+00 SK= 0.00E+00
3767 T= 373. E= -.73680117E+03 F= -.74196351E+03 E0= -.74196351E+03 EK= 0.51623E+01 SP= 0.00E+00 SK= 0.00E+00
3768 T= 380. E= -.73667310E+03 F= -.74193167E+03 E0= -.74193167E+03 EK= 0.52586E+01 SP= 0.00E+00 SK= 0.00E+00
3769 T= 360. E= -.73666176E+03 F= -.74164723E+03 E0= -.74164723E+03 EK= 0.49855E+01 SP= 0.00E+00 SK= 0.00E+00
3770 T= 360. E= -.73661952E+03 F= -.74159597E+03 E0= -.74159597E+03 EK= 0.49764E+01 SP= 0.00E+00 SK= 0.00E+00
3771 T= 359. E= -.73633980E+03 F= -.74130035E+03 E0= -.74130035E+03 EK= 0.49606E+01 SP= 0.00E+00 SK= 0.00E+00
3772 T= 357. E= -.73613096E+03 F= -.74106546E+03 E0= -.74106546E+03 EK= 0.49345E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725103184141E+03 0.16802E+02 -0.47767E+03 5120 0.145E+02
DAV: 2 -0.743392101814E+03 -0.18289E+02 -0.18282E+02 6016 0.249E+01
DAV: 3 -0.743564519761E+03 -0.17242E+00 -0.17239E+00 6016 0.256E+00
DAV: 4 -0.743568735051E+03 -0.42153E-02 -0.42149E-02 6016 0.348E-01 0.111E+01
DAV: 5 -0.740980643864E+03 0.25881E+01 -0.32062E+00 6032 0.517E+00 0.574E+00
DAV: 6 -0.740501262513E+03 0.47938E+00 -0.33919E+00 5984 0.435E+00 0.183E+00
DAV: 7 -0.740525215096E+03 -0.23953E-01 -0.65308E-01 5936 0.193E+00 0.140E+00
DAV: 8 -0.740524274151E+03 0.94095E-03 -0.84966E-02 5856 0.644E-01 0.678E-01
DAV: 9 -0.740522886619E+03 0.13875E-02 -0.15746E-02 5920 0.300E-01 0.340E-01
DAV: 10 -0.740521584317E+03 0.13023E-02 -0.49430E-03 6016 0.231E-01 0.835E-02
DAV: 11 -0.740521623922E+03 -0.39605E-04 -0.23560E-03 5904 0.108E-01 0.562E-02
DAV: 12 -0.740521598870E+03 0.25052E-04 -0.15680E-04 6080 0.288E-02 0.390E-02
DAV: 13 -0.740521564466E+03 0.34404E-04 -0.10006E-04 5472 0.355E-02 0.157E-02
DAV: 14 -0.740521555052E+03 0.94137E-05 -0.53992E-05 5648 0.291E-02
3773 T= 359. E= -.73555805E+03 F= -.74052156E+03 E0= -.74053017E+03 EK= 0.49635E+01 SP= 0.00E+00 SK= 0.00E+00
3774 T= 360. E= -.73612026E+03 F= -.74110095E+03 E0= -.74110095E+03 EK= 0.49807E+01 SP= 0.00E+00 SK= 0.00E+00
3775 T= 389. E= -.73591763E+03 F= -.74130179E+03 E0= -.74130179E+03 EK= 0.53842E+01 SP= 0.00E+00 SK= 0.00E+00
3776 T= 383. E= -.73604700E+03 F= -.74134152E+03 E0= -.74134152E+03 EK= 0.52945E+01 SP= 0.00E+00 SK= 0.00E+00
3777 T= 376. E= -.73619867E+03 F= -.74139264E+03 E0= -.74139264E+03 EK= 0.51940E+01 SP= 0.00E+00 SK= 0.00E+00
3778 T= 381. E= -.73642828E+03 F= -.74170199E+03 E0= -.74170199E+03 EK= 0.52737E+01 SP= 0.00E+00 SK= 0.00E+00
3779 T= 378. E= -.73653403E+03 F= -.74176057E+03 E0= -.74176057E+03 EK= 0.52265E+01 SP= 0.00E+00 SK= 0.00E+00
3780 T= 397. E= -.73642573E+03 F= -.74191200E+03 E0= -.74191200E+03 EK= 0.54863E+01 SP= 0.00E+00 SK= 0.00E+00
3781 T= 409. E= -.73640897E+03 F= -.74206418E+03 E0= -.74206418E+03 EK= 0.56552E+01 SP= 0.00E+00 SK= 0.00E+00
3782 T= 412. E= -.73626761E+03 F= -.74196833E+03 E0= -.74196833E+03 EK= 0.57007E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724301868195E+03 0.16220E+02 -0.51974E+03 5120 0.151E+02
DAV: 2 -0.744245297356E+03 -0.19943E+02 -0.19935E+02 5968 0.260E+01
DAV: 3 -0.744432157372E+03 -0.18686E+00 -0.18683E+00 6016 0.266E+00
DAV: 4 -0.744436938308E+03 -0.47809E-02 -0.47805E-02 5968 0.364E-01 0.120E+01
DAV: 5 -0.741601091460E+03 0.28358E+01 -0.33778E+00 6048 0.526E+00 0.630E+00
DAV: 6 -0.741062904752E+03 0.53819E+00 -0.38902E+00 6016 0.486E+00 0.177E+00
DAV: 7 -0.741101420745E+03 -0.38516E-01 -0.74186E-01 5936 0.199E+00 0.157E+00
DAV: 8 -0.741103326803E+03 -0.19061E-02 -0.68187E-02 5904 0.593E-01 0.725E-01
DAV: 9 -0.741100052450E+03 0.32744E-02 -0.15180E-02 5888 0.291E-01 0.320E-01
DAV: 10 -0.741100042150E+03 0.10300E-04 -0.37912E-03 6048 0.176E-01 0.928E-02
DAV: 11 -0.741100078722E+03 -0.36572E-04 -0.19694E-03 6016 0.104E-01 0.547E-02
DAV: 12 -0.741100065285E+03 0.13437E-04 -0.24120E-04 5920 0.338E-02 0.311E-02
DAV: 13 -0.741100066009E+03 -0.72370E-06 -0.84910E-05 5616 0.232E-02
3783 T= 420. E= -.73529346E+03 F= -.74110007E+03 E0= -.74110820E+03 EK= 0.58066E+01 SP= 0.00E+00 SK= 0.00E+00
3784 T= 411. E= -.73627652E+03 F= -.74196039E+03 E0= -.74196039E+03 EK= 0.56839E+01 SP= 0.00E+00 SK= 0.00E+00
3785 T= 429. E= -.73625757E+03 F= -.74218872E+03 E0= -.74218872E+03 EK= 0.59312E+01 SP= 0.00E+00 SK= 0.00E+00
3786 T= 421. E= -.73625114E+03 F= -.74207749E+03 E0= -.74207749E+03 EK= 0.58263E+01 SP= 0.00E+00 SK= 0.00E+00
3787 T= 375. E= -.73685451E+03 F= -.74204502E+03 E0= -.74204502E+03 EK= 0.51905E+01 SP= 0.00E+00 SK= 0.00E+00
3788 T= 332. E= -.73735699E+03 F= -.74195419E+03 E0= -.74195419E+03 EK= 0.45972E+01 SP= 0.00E+00 SK= 0.00E+00
3789 T= 319. E= -.73745721E+03 F= -.74187007E+03 E0= -.74187007E+03 EK= 0.44129E+01 SP= 0.00E+00 SK= 0.00E+00
3790 T= 343. E= -.73727440E+03 F= -.74202148E+03 E0= -.74202148E+03 EK= 0.47471E+01 SP= 0.00E+00 SK= 0.00E+00
3791 T= 377. E= -.73700434E+03 F= -.74221983E+03 E0= -.74221983E+03 EK= 0.52155E+01 SP= 0.00E+00 SK= 0.00E+00
3792 T= 373. E= -.73698084E+03 F= -.74214647E+03 E0= -.74214647E+03 EK= 0.51656E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725375136769E+03 0.15725E+02 -0.48078E+03 5120 0.146E+02
DAV: 2 -0.744248135904E+03 -0.18873E+02 -0.18864E+02 6016 0.254E+01
DAV: 3 -0.744435237351E+03 -0.18710E+00 -0.18708E+00 6016 0.265E+00
DAV: 4 -0.744439818456E+03 -0.45811E-02 -0.45806E-02 6016 0.362E-01 0.114E+01
DAV: 5 -0.741711520244E+03 0.27283E+01 -0.32157E+00 6112 0.551E+00 0.602E+00
DAV: 6 -0.741174429578E+03 0.53709E+00 -0.38961E+00 5984 0.523E+00 0.181E+00
DAV: 7 -0.741206400733E+03 -0.31971E-01 -0.87418E-01 5952 0.216E+00 0.165E+00
DAV: 8 -0.741204492820E+03 0.19079E-02 -0.83446E-02 5888 0.600E-01 0.100E+00
DAV: 9 -0.741203876079E+03 0.61674E-03 -0.36140E-02 6016 0.459E-01 0.487E-01
DAV: 10 -0.741199841184E+03 0.40349E-02 -0.15063E-02 5888 0.367E-01 0.146E-01
DAV: 11 -0.741199919397E+03 -0.78212E-04 -0.54004E-03 6032 0.191E-01 0.888E-02
DAV: 12 -0.741199944799E+03 -0.25402E-04 -0.11560E-03 5824 0.674E-02 0.569E-02
DAV: 13 -0.741199922329E+03 0.22469E-04 -0.14786E-04 6016 0.277E-02 0.317E-02
DAV: 14 -0.741199930453E+03 -0.81234E-05 -0.72555E-05 6000 0.205E-02
3793 T= 355. E= -.73629059E+03 F= -.74119993E+03 E0= -.74121194E+03 EK= 0.49093E+01 SP= 0.00E+00 SK= 0.00E+00
3794 T= 328. E= -.73713137E+03 F= -.74166570E+03 E0= -.74166570E+03 EK= 0.45343E+01 SP= 0.00E+00 SK= 0.00E+00
3795 T= 313. E= -.73707027E+03 F= -.74139963E+03 E0= -.74139963E+03 EK= 0.43294E+01 SP= 0.00E+00 SK= 0.00E+00
3796 T= 337. E= -.73699452E+03 F= -.74166189E+03 E0= -.74166189E+03 EK= 0.46674E+01 SP= 0.00E+00 SK= 0.00E+00
3797 T= 341. E= -.73675711E+03 F= -.74147632E+03 E0= -.74147632E+03 EK= 0.47192E+01 SP= 0.00E+00 SK= 0.00E+00
3798 T= 381. E= -.73645546E+03 F= -.74172200E+03 E0= -.74172200E+03 EK= 0.52665E+01 SP= 0.00E+00 SK= 0.00E+00
3799 T= 387. E= -.73624381E+03 F= -.74159021E+03 E0= -.74159021E+03 EK= 0.53464E+01 SP= 0.00E+00 SK= 0.00E+00
3800 T= 376. E= -.73614366E+03 F= -.74134076E+03 E0= -.74134076E+03 EK= 0.51971E+01 SP= 0.00E+00 SK= 0.00E+00
3801 T= 399. E= -.73614907E+03 F= -.74166926E+03 E0= -.74166926E+03 EK= 0.55202E+01 SP= 0.00E+00 SK= 0.00E+00
3802 T= 400. E= -.73589176E+03 F= -.74142065E+03 E0= -.74142065E+03 EK= 0.55289E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729093213490E+03 0.12107E+02 -0.41868E+03 5120 0.136E+02
DAV: 2 -0.744020255557E+03 -0.14927E+02 -0.14922E+02 6000 0.225E+01
DAV: 3 -0.744160175968E+03 -0.13992E+00 -0.13990E+00 6016 0.230E+00
DAV: 4 -0.744163688736E+03 -0.35128E-02 -0.35125E-02 6016 0.313E-01 0.111E+01
DAV: 5 -0.741467517008E+03 0.26962E+01 -0.32586E+00 6208 0.563E+00 0.589E+00
DAV: 6 -0.740887354051E+03 0.58016E+00 -0.40979E+00 6000 0.561E+00 0.171E+00
DAV: 7 -0.740933697345E+03 -0.46343E-01 -0.90063E-01 5968 0.206E+00 0.177E+00
DAV: 8 -0.740927638880E+03 0.60585E-02 -0.59812E-02 5984 0.509E-01 0.115E+00
DAV: 9 -0.740923235177E+03 0.44037E-02 -0.25438E-02 6016 0.386E-01 0.543E-01
DAV: 10 -0.740920633904E+03 0.26013E-02 -0.80158E-03 6176 0.304E-01 0.213E-01
DAV: 11 -0.740920454125E+03 0.17978E-03 -0.83116E-03 6016 0.241E-01 0.986E-02
DAV: 12 -0.740920413128E+03 0.40997E-04 -0.16257E-03 5920 0.109E-01 0.421E-02
DAV: 13 -0.740920415964E+03 -0.28363E-05 -0.17786E-04 6096 0.358E-02 0.277E-02
DAV: 14 -0.740920418625E+03 -0.26609E-05 -0.54679E-05 5648 0.198E-02
3803 T= 401. E= -.73537978E+03 F= -.74092042E+03 E0= -.74092437E+03 EK= 0.55406E+01 SP= 0.00E+00 SK= 0.00E+00
3804 T= 407. E= -.73616844E+03 F= -.74179576E+03 E0= -.74179576E+03 EK= 0.56273E+01 SP= 0.00E+00 SK= 0.00E+00
3805 T= 376. E= -.73648390E+03 F= -.74168201E+03 E0= -.74168201E+03 EK= 0.51981E+01 SP= 0.00E+00 SK= 0.00E+00
3806 T= 340. E= -.73691621E+03 F= -.74162213E+03 E0= -.74162213E+03 EK= 0.47059E+01 SP= 0.00E+00 SK= 0.00E+00
3807 T= 352. E= -.73680941E+03 F= -.74167124E+03 E0= -.74167124E+03 EK= 0.48618E+01 SP= 0.00E+00 SK= 0.00E+00
3808 T= 362. E= -.73640948E+03 F= -.74141808E+03 E0= -.74141808E+03 EK= 0.50086E+01 SP= 0.00E+00 SK= 0.00E+00
3809 T= 362. E= -.73637186E+03 F= -.74137523E+03 E0= -.74137523E+03 EK= 0.50034E+01 SP= 0.00E+00 SK= 0.00E+00
3810 T= 325. E= -.73671256E+03 F= -.74120898E+03 E0= -.74120898E+03 EK= 0.44964E+01 SP= 0.00E+00 SK= 0.00E+00
3811 T= 323. E= -.73677637E+03 F= -.74123986E+03 E0= -.74123986E+03 EK= 0.44635E+01 SP= 0.00E+00 SK= 0.00E+00
3812 T= 358. E= -.73670466E+03 F= -.74165047E+03 E0= -.74165047E+03 EK= 0.49458E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729430352686E+03 0.11490E+02 -0.41778E+03 5120 0.136E+02
DAV: 2 -0.744310768654E+03 -0.14880E+02 -0.14875E+02 6032 0.225E+01
DAV: 3 -0.744447710713E+03 -0.13694E+00 -0.13692E+00 6016 0.228E+00
DAV: 4 -0.744451198229E+03 -0.34875E-02 -0.34872E-02 6032 0.310E-01 0.113E+01
DAV: 5 -0.741778704104E+03 0.26725E+01 -0.31331E+00 6272 0.537E+00 0.597E+00
DAV: 6 -0.741242873027E+03 0.53583E+00 -0.39031E+00 5952 0.522E+00 0.167E+00
DAV: 7 -0.741283065939E+03 -0.40193E-01 -0.86391E-01 5920 0.205E+00 0.171E+00
DAV: 8 -0.741280856264E+03 0.22097E-02 -0.63728E-02 5808 0.505E-01 0.116E+00
DAV: 9 -0.741280399154E+03 0.45711E-03 -0.51265E-02 5888 0.473E-01 0.564E-01
DAV: 10 -0.741275983748E+03 0.44154E-02 -0.22092E-02 5872 0.344E-01 0.230E-01
DAV: 11 -0.741276042873E+03 -0.59125E-04 -0.89583E-03 6032 0.211E-01 0.174E-01
DAV: 12 -0.741275851857E+03 0.19102E-03 -0.35792E-03 5760 0.119E-01 0.571E-02
DAV: 13 -0.741275849032E+03 0.28249E-05 -0.33084E-04 5840 0.409E-02 0.304E-02
DAV: 14 -0.741275856810E+03 -0.77780E-05 -0.83232E-05 5872 0.228E-02
3813 T= 381. E= -.73600680E+03 F= -.74127586E+03 E0= -.74128521E+03 EK= 0.52691E+01 SP= 0.00E+00 SK= 0.00E+00
3814 T= 435. E= -.73628367E+03 F= -.74230687E+03 E0= -.74230687E+03 EK= 0.60232E+01 SP= 0.00E+00 SK= 0.00E+00
3815 T= 452. E= -.73629586E+03 F= -.74254810E+03 E0= -.74254810E+03 EK= 0.62522E+01 SP= 0.00E+00 SK= 0.00E+00
3816 T= 420. E= -.73641780E+03 F= -.74222914E+03 E0= -.74222914E+03 EK= 0.58113E+01 SP= 0.00E+00 SK= 0.00E+00
3817 T= 418. E= -.73647284E+03 F= -.74224963E+03 E0= -.74224963E+03 EK= 0.57768E+01 SP= 0.00E+00 SK= 0.00E+00
3818 T= 414. E= -.73629540E+03 F= -.74202717E+03 E0= -.74202717E+03 EK= 0.57318E+01 SP= 0.00E+00 SK= 0.00E+00
3819 T= 394. E= -.73632448E+03 F= -.74176982E+03 E0= -.74176982E+03 EK= 0.54453E+01 SP= 0.00E+00 SK= 0.00E+00
3820 T= 378. E= -.73649390E+03 F= -.74172510E+03 E0= -.74172510E+03 EK= 0.52312E+01 SP= 0.00E+00 SK= 0.00E+00
3821 T= 361. E= -.73643223E+03 F= -.74142796E+03 E0= -.74142796E+03 EK= 0.49957E+01 SP= 0.00E+00 SK= 0.00E+00
3822 T= 346. E= -.73633125E+03 F= -.74111675E+03 E0= -.74111675E+03 EK= 0.47855E+01 SP= 0.00E+00 SK= 0.00E+00
3823 T= 347. E= -.73644626E+03 F= -.74124420E+03 E0= -.74124420E+03 EK= 0.47979E+01 SP= 0.00E+00 SK= 0.00E+00
3824 T= 356. E= -.73631438E+03 F= -.74124469E+03 E0= -.74124469E+03 EK= 0.49303E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722198739858E+03 0.19077E+02 -0.56815E+03 5120 0.159E+02
DAV: 2 -0.744792444101E+03 -0.22594E+02 -0.22584E+02 6016 0.276E+01
DAV: 3 -0.745007128636E+03 -0.21468E+00 -0.21465E+00 6016 0.286E+00
DAV: 4 -0.745012423220E+03 -0.52946E-02 -0.52940E-02 6048 0.385E-01 0.122E+01
DAV: 5 -0.741698926074E+03 0.33135E+01 -0.35614E+00 6160 0.582E+00 0.650E+00
DAV: 6 -0.740956621256E+03 0.74230E+00 -0.47188E+00 6000 0.578E+00 0.180E+00
DAV: 7 -0.741013349731E+03 -0.56728E-01 -0.10257E+00 5920 0.230E+00 0.167E+00
DAV: 8 -0.741009498665E+03 0.38511E-02 -0.71247E-02 5968 0.569E-01 0.103E+00
DAV: 9 -0.741006318256E+03 0.31804E-02 -0.28363E-02 5968 0.420E-01 0.514E-01
DAV: 10 -0.741003834036E+03 0.24842E-02 -0.86996E-03 6752 0.343E-01 0.182E-01
DAV: 11 -0.741003709743E+03 0.12429E-03 -0.61948E-03 5984 0.208E-01 0.730E-02
DAV: 12 -0.741003744221E+03 -0.34477E-04 -0.10204E-03 6000 0.695E-02 0.455E-02
DAV: 13 -0.741003728204E+03 0.16017E-04 -0.95295E-05 6048 0.245E-02 0.258E-02
DAV: 14 -0.741003723510E+03 0.46942E-05 -0.25569E-05 4320 0.188E-02
3825 T= 392. E= -.73558879E+03 F= -.74100372E+03 E0= -.74101386E+03 EK= 0.54149E+01 SP= 0.00E+00 SK= 0.00E+00
3826 T= 396. E= -.73611776E+03 F= -.74160045E+03 E0= -.74160045E+03 EK= 0.54827E+01 SP= 0.00E+00 SK= 0.00E+00
3827 T= 399. E= -.73614279E+03 F= -.74166137E+03 E0= -.74166137E+03 EK= 0.55186E+01 SP= 0.00E+00 SK= 0.00E+00
3828 T= 407. E= -.73624800E+03 F= -.74187857E+03 E0= -.74187857E+03 EK= 0.56306E+01 SP= 0.00E+00 SK= 0.00E+00
3829 T= 387. E= -.73627527E+03 F= -.74162321E+03 E0= -.74162321E+03 EK= 0.53479E+01 SP= 0.00E+00 SK= 0.00E+00
3830 T= 377. E= -.73641637E+03 F= -.74163620E+03 E0= -.74163620E+03 EK= 0.52198E+01 SP= 0.00E+00 SK= 0.00E+00
3831 T= 375. E= -.73642337E+03 F= -.74160837E+03 E0= -.74160837E+03 EK= 0.51850E+01 SP= 0.00E+00 SK= 0.00E+00
3832 T= 369. E= -.73631806E+03 F= -.74141901E+03 E0= -.74141901E+03 EK= 0.51010E+01 SP= 0.00E+00 SK= 0.00E+00
3833 T= 392. E= -.73649227E+03 F= -.74190707E+03 E0= -.74190707E+03 EK= 0.54148E+01 SP= 0.00E+00 SK= 0.00E+00
3834 T= 378. E= -.73651743E+03 F= -.74174713E+03 E0= -.74174713E+03 EK= 0.52297E+01 SP= 0.00E+00 SK= 0.00E+00
3835 T= 380. E= -.73666840E+03 F= -.74192223E+03 E0= -.74192223E+03 EK= 0.52538E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725812783179E+03 0.15191E+02 -0.50800E+03 5120 0.150E+02
DAV: 2 -0.744642360612E+03 -0.18830E+02 -0.18822E+02 5968 0.253E+01
DAV: 3 -0.744814297951E+03 -0.17194E+00 -0.17191E+00 5968 0.255E+00
DAV: 4 -0.744818338359E+03 -0.40404E-02 -0.40399E-02 6016 0.341E-01 0.116E+01
DAV: 5 -0.742070356096E+03 0.27480E+01 -0.31813E+00 6176 0.564E+00 0.615E+00
DAV: 6 -0.741487768761E+03 0.58259E+00 -0.37915E+00 5952 0.525E+00 0.184E+00
DAV: 7 -0.741534466637E+03 -0.46698E-01 -0.83516E-01 6000 0.214E+00 0.151E+00
DAV: 8 -0.741531204555E+03 0.32621E-02 -0.69737E-02 5936 0.573E-01 0.894E-01
DAV: 9 -0.741529059996E+03 0.21446E-02 -0.22350E-02 6016 0.409E-01 0.455E-01
DAV: 10 -0.741527288126E+03 0.17719E-02 -0.64831E-03 6624 0.283E-01 0.146E-01
DAV: 11 -0.741527223557E+03 0.64569E-04 -0.39293E-03 6032 0.164E-01 0.609E-02
DAV: 12 -0.741527244644E+03 -0.21087E-04 -0.54023E-04 6016 0.559E-02 0.414E-02
DAV: 13 -0.741527231048E+03 0.13596E-04 -0.85307E-05 6016 0.252E-02 0.202E-02
DAV: 14 -0.741527228296E+03 0.27521E-05 -0.21651E-05 4176 0.187E-02
3836 T= 380. E= -.73626959E+03 F= -.74152723E+03 E0= -.74153110E+03 EK= 0.52576E+01 SP= 0.00E+00 SK= 0.00E+00
3837 T= 370. E= -.73673112E+03 F= -.74184942E+03 E0= -.74184942E+03 EK= 0.51183E+01 SP= 0.00E+00 SK= 0.00E+00
3838 T= 393. E= -.73680662E+03 F= -.74224421E+03 E0= -.74224421E+03 EK= 0.54376E+01 SP= 0.00E+00 SK= 0.00E+00
3839 T= 391. E= -.73696725E+03 F= -.74237838E+03 E0= -.74237838E+03 EK= 0.54111E+01 SP= 0.00E+00 SK= 0.00E+00
3840 T= 387. E= -.73682582E+03 F= -.74218044E+03 E0= -.74218044E+03 EK= 0.53546E+01 SP= 0.00E+00 SK= 0.00E+00
3841 T= 402. E= -.73686913E+03 F= -.74242950E+03 E0= -.74242950E+03 EK= 0.55604E+01 SP= 0.00E+00 SK= 0.00E+00
3842 T= 373. E= -.73698764E+03 F= -.74214998E+03 E0= -.74214998E+03 EK= 0.51623E+01 SP= 0.00E+00 SK= 0.00E+00
3843 T= 365. E= -.73711519E+03 F= -.74216743E+03 E0= -.74216743E+03 EK= 0.50522E+01 SP= 0.00E+00 SK= 0.00E+00
3844 T= 375. E= -.73700850E+03 F= -.74218934E+03 E0= -.74218934E+03 EK= 0.51808E+01 SP= 0.00E+00 SK= 0.00E+00
3845 T= 362. E= -.73687802E+03 F= -.74188310E+03 E0= -.74188310E+03 EK= 0.50051E+01 SP= 0.00E+00 SK= 0.00E+00
3846 T= 357. E= -.73697674E+03 F= -.74190951E+03 E0= -.74190951E+03 EK= 0.49328E+01 SP= 0.00E+00 SK= 0.00E+00
3847 T= 324. E= -.73701942E+03 F= -.74150561E+03 E0= -.74150561E+03 EK= 0.44862E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723983675397E+03 0.17544E+02 -0.52383E+03 5120 0.152E+02
DAV: 2 -0.744166125753E+03 -0.20182E+02 -0.20173E+02 6016 0.263E+01
DAV: 3 -0.744352259274E+03 -0.18613E+00 -0.18611E+00 6016 0.268E+00
DAV: 4 -0.744356809483E+03 -0.45502E-02 -0.45499E-02 6112 0.356E-01 0.124E+01
DAV: 5 -0.741444663808E+03 0.29121E+01 -0.29843E+00 6160 0.508E+00 0.674E+00
DAV: 6 -0.740787988302E+03 0.65668E+00 -0.43683E+00 6000 0.530E+00 0.176E+00
DAV: 7 -0.740839124422E+03 -0.51136E-01 -0.10493E+00 5824 0.205E+00 0.171E+00
DAV: 8 -0.740830292747E+03 0.88317E-02 -0.61244E-02 5904 0.554E-01 0.117E+00
DAV: 9 -0.740832759197E+03 -0.24664E-02 -0.12686E-01 5984 0.560E-01 0.832E-01
DAV: 10 -0.740828169857E+03 0.45893E-02 -0.17761E-02 5776 0.281E-01 0.454E-01
DAV: 11 -0.740824945716E+03 0.32241E-02 -0.20683E-02 5776 0.359E-01 0.121E-01
DAV: 12 -0.740825078264E+03 -0.13255E-03 -0.41777E-03 5856 0.166E-01 0.611E-02
DAV: 13 -0.740825098022E+03 -0.19758E-04 -0.66353E-04 5872 0.492E-02 0.454E-02
DAV: 14 -0.740825091775E+03 0.62472E-05 -0.43455E-04 5888 0.340E-02 0.337E-02
DAV: 15 -0.740825089148E+03 0.26263E-05 -0.23062E-04 5344 0.191E-02 0.220E-02
DAV: 16 -0.740825082941E+03 0.62076E-05 -0.20098E-05 3424 0.128E-02
3848 T= 327. E= -.73630486E+03 F= -.74082508E+03 E0= -.74083342E+03 EK= 0.45202E+01 SP= 0.00E+00 SK= 0.00E+00
3849 T= 359. E= -.73695116E+03 F= -.74191947E+03 E0= -.74191947E+03 EK= 0.49683E+01 SP= 0.00E+00 SK= 0.00E+00
3850 T= 361. E= -.73690338E+03 F= -.74189645E+03 E0= -.74189645E+03 EK= 0.49931E+01 SP= 0.00E+00 SK= 0.00E+00
3851 T= 335. E= -.73681773E+03 F= -.74145138E+03 E0= -.74145138E+03 EK= 0.46337E+01 SP= 0.00E+00 SK= 0.00E+00
3852 T= 373. E= -.73682519E+03 F= -.74198349E+03 E0= -.74198349E+03 EK= 0.51583E+01 SP= 0.00E+00 SK= 0.00E+00
3853 T= 374. E= -.73637698E+03 F= -.74155513E+03 E0= -.74155513E+03 EK= 0.51781E+01 SP= 0.00E+00 SK= 0.00E+00
3854 T= 368. E= -.73660459E+03 F= -.74168847E+03 E0= -.74168847E+03 EK= 0.50839E+01 SP= 0.00E+00 SK= 0.00E+00
3855 T= 347. E= -.73687724E+03 F= -.74167246E+03 E0= -.74167246E+03 EK= 0.47952E+01 SP= 0.00E+00 SK= 0.00E+00
3856 T= 322. E= -.73706657E+03 F= -.74151327E+03 E0= -.74151327E+03 EK= 0.44467E+01 SP= 0.00E+00 SK= 0.00E+00
3857 T= 331. E= -.73711125E+03 F= -.74169550E+03 E0= -.74169550E+03 EK= 0.45842E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728696288429E+03 0.12129E+02 -0.41938E+03 5120 0.137E+02
DAV: 2 -0.743823557710E+03 -0.15127E+02 -0.15121E+02 6016 0.226E+01
DAV: 3 -0.743960949901E+03 -0.13739E+00 -0.13737E+00 6016 0.229E+00
DAV: 4 -0.743964261767E+03 -0.33119E-02 -0.33115E-02 6032 0.307E-01 0.107E+01
DAV: 5 -0.741406768481E+03 0.25575E+01 -0.29528E+00 6288 0.525E+00 0.569E+00
DAV: 6 -0.740872356202E+03 0.53441E+00 -0.38776E+00 5984 0.513E+00 0.165E+00
DAV: 7 -0.740914100533E+03 -0.41744E-01 -0.80139E-01 5904 0.190E+00 0.155E+00
DAV: 8 -0.740908170540E+03 0.59300E-02 -0.72613E-02 6016 0.551E-01 0.100E+00
DAV: 9 -0.740909021511E+03 -0.85097E-03 -0.35352E-02 5952 0.479E-01 0.528E-01
DAV: 10 -0.740904023342E+03 0.49982E-02 -0.31838E-02 5920 0.464E-01 0.194E-01
DAV: 11 -0.740904019643E+03 0.36992E-05 -0.10899E-02 5888 0.204E-01 0.136E-01
DAV: 12 -0.740903905345E+03 0.11430E-03 -0.20326E-03 5904 0.928E-02 0.636E-02
DAV: 13 -0.740903871609E+03 0.33737E-04 -0.25667E-04 6048 0.400E-02 0.365E-02
DAV: 14 -0.740903874980E+03 -0.33713E-05 -0.10554E-04 6016 0.256E-02 0.261E-02
DAV: 15 -0.740903866002E+03 0.89776E-05 -0.32586E-05 4736 0.241E-02
3858 T= 353. E= -.73601564E+03 F= -.74090387E+03 E0= -.74091587E+03 EK= 0.48882E+01 SP= 0.00E+00 SK= 0.00E+00
3859 T= 341. E= -.73642749E+03 F= -.74113907E+03 E0= -.74113907E+03 EK= 0.47116E+01 SP= 0.00E+00 SK= 0.00E+00
3860 T= 359. E= -.73669049E+03 F= -.74165775E+03 E0= -.74165775E+03 EK= 0.49673E+01 SP= 0.00E+00 SK= 0.00E+00
3861 T= 352. E= -.73682970E+03 F= -.74170074E+03 E0= -.74170074E+03 EK= 0.48710E+01 SP= 0.00E+00 SK= 0.00E+00
3862 T= 373. E= -.73691039E+03 F= -.74207166E+03 E0= -.74207166E+03 EK= 0.51613E+01 SP= 0.00E+00 SK= 0.00E+00
3863 T= 405. E= -.73683930E+03 F= -.74244643E+03 E0= -.74244643E+03 EK= 0.56071E+01 SP= 0.00E+00 SK= 0.00E+00
3864 T= 393. E= -.73699479E+03 F= -.74242977E+03 E0= -.74242977E+03 EK= 0.54350E+01 SP= 0.00E+00 SK= 0.00E+00
3865 T= 391. E= -.73707202E+03 F= -.74248057E+03 E0= -.74248057E+03 EK= 0.54086E+01 SP= 0.00E+00 SK= 0.00E+00
3866 T= 392. E= -.73722883E+03 F= -.74265010E+03 E0= -.74265010E+03 EK= 0.54213E+01 SP= 0.00E+00 SK= 0.00E+00
3867 T= 366. E= -.73742060E+03 F= -.74248398E+03 E0= -.74248398E+03 EK= 0.50634E+01 SP= 0.00E+00 SK= 0.00E+00
3868 T= 342. E= -.73740928E+03 F= -.74214236E+03 E0= -.74214236E+03 EK= 0.47331E+01 SP= 0.00E+00 SK= 0.00E+00
3869 T= 380. E= -.73737529E+03 F= -.74263527E+03 E0= -.74263527E+03 EK= 0.52600E+01 SP= 0.00E+00 SK= 0.00E+00
3870 T= 387. E= -.73725891E+03 F= -.74260636E+03 E0= -.74260636E+03 EK= 0.53475E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.721986594096E+03 0.18917E+02 -0.57594E+03 5120 0.159E+02
DAV: 2 -0.745451735430E+03 -0.23465E+02 -0.23448E+02 6032 0.283E+01
DAV: 3 -0.745689610081E+03 -0.23787E+00 -0.23783E+00 6016 0.302E+00
DAV: 4 -0.745695376450E+03 -0.57664E-02 -0.57656E-02 6016 0.404E-01 0.120E+01
DAV: 5 -0.742777168506E+03 0.29182E+01 -0.36089E+00 6160 0.540E+00 0.636E+00
DAV: 6 -0.742202483605E+03 0.57468E+00 -0.39451E+00 6016 0.478E+00 0.192E+00
DAV: 7 -0.742237057206E+03 -0.34574E-01 -0.79934E-01 5968 0.196E+00 0.157E+00
DAV: 8 -0.742234292776E+03 0.27644E-02 -0.79403E-02 5824 0.610E-01 0.947E-01
DAV: 9 -0.742234875466E+03 -0.58269E-03 -0.42248E-02 5904 0.492E-01 0.618E-01
DAV: 10 -0.742232742686E+03 0.21328E-02 -0.19107E-02 6208 0.257E-01 0.259E-01
DAV: 11 -0.742231783894E+03 0.95879E-03 -0.59822E-03 5888 0.208E-01 0.113E-01
DAV: 12 -0.742231771381E+03 0.12513E-04 -0.24946E-03 5904 0.104E-01 0.574E-02
DAV: 13 -0.742231770150E+03 0.12309E-05 -0.21538E-04 5968 0.339E-02 0.357E-02
DAV: 14 -0.742231763591E+03 0.65595E-05 -0.84881E-05 5920 0.227E-02
3871 T= 396. E= -.73675632E+03 F= -.74223176E+03 E0= -.74224376E+03 EK= 0.54754E+01 SP= 0.00E+00 SK= 0.00E+00
3872 T= 409. E= -.73705650E+03 F= -.74271589E+03 E0= -.74271589E+03 EK= 0.56594E+01 SP= 0.00E+00 SK= 0.00E+00
3873 T= 428. E= -.73701372E+03 F= -.74292966E+03 E0= -.74292966E+03 EK= 0.59159E+01 SP= 0.00E+00 SK= 0.00E+00
3874 T= 383. E= -.73698860E+03 F= -.74229091E+03 E0= -.74229091E+03 EK= 0.53023E+01 SP= 0.00E+00 SK= 0.00E+00
3875 T= 376. E= -.73735740E+03 F= -.74256298E+03 E0= -.74256298E+03 EK= 0.52056E+01 SP= 0.00E+00 SK= 0.00E+00
3876 T= 358. E= -.73738911E+03 F= -.74233784E+03 E0= -.74233784E+03 EK= 0.49487E+01 SP= 0.00E+00 SK= 0.00E+00
3877 T= 329. E= -.73735653E+03 F= -.74190943E+03 E0= -.74190943E+03 EK= 0.45529E+01 SP= 0.00E+00 SK= 0.00E+00
3878 T= 326. E= -.73737359E+03 F= -.74188662E+03 E0= -.74188662E+03 EK= 0.45130E+01 SP= 0.00E+00 SK= 0.00E+00
3879 T= 348. E= -.73713537E+03 F= -.74195302E+03 E0= -.74195302E+03 EK= 0.48177E+01 SP= 0.00E+00 SK= 0.00E+00
3880 T= 343. E= -.73706230E+03 F= -.74180524E+03 E0= -.74180524E+03 EK= 0.47429E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730736665720E+03 0.11495E+02 -0.37185E+03 5120 0.129E+02
DAV: 2 -0.744231365006E+03 -0.13495E+02 -0.13490E+02 6016 0.215E+01
DAV: 3 -0.744354280346E+03 -0.12292E+00 -0.12290E+00 6016 0.216E+00
DAV: 4 -0.744357199172E+03 -0.29188E-02 -0.29186E-02 6016 0.291E-01 0.109E+01
DAV: 5 -0.741909902233E+03 0.24473E+01 -0.31057E+00 6096 0.535E+00 0.569E+00
DAV: 6 -0.741471019403E+03 0.43888E+00 -0.34177E+00 6032 0.477E+00 0.179E+00
DAV: 7 -0.741499015048E+03 -0.27996E-01 -0.69180E-01 5840 0.198E+00 0.159E+00
DAV: 8 -0.741499334306E+03 -0.31926E-03 -0.75080E-02 5888 0.605E-01 0.737E-01
DAV: 9 -0.741494185912E+03 0.51484E-02 -0.14554E-02 6032 0.304E-01 0.356E-01
DAV: 10 -0.741493059358E+03 0.11266E-02 -0.19463E-02 5904 0.309E-01 0.211E-01
DAV: 11 -0.741492625819E+03 0.43354E-03 -0.81708E-03 5792 0.141E-01 0.908E-02
DAV: 12 -0.741492604982E+03 0.20838E-04 -0.61465E-04 5984 0.532E-02 0.515E-02
DAV: 13 -0.741492595917E+03 0.90648E-05 -0.94861E-05 5424 0.277E-02
3881 T= 353. E= -.73661675E+03 F= -.74149260E+03 E0= -.74150285E+03 EK= 0.48759E+01 SP= 0.00E+00 SK= 0.00E+00
3882 T= 376. E= -.73669734E+03 F= -.74189606E+03 E0= -.74189606E+03 EK= 0.51987E+01 SP= 0.00E+00 SK= 0.00E+00
3883 T= 388. E= -.73642301E+03 F= -.74179487E+03 E0= -.74179487E+03 EK= 0.53719E+01 SP= 0.00E+00 SK= 0.00E+00
3884 T= 417. E= -.73612187E+03 F= -.74189122E+03 E0= -.74189122E+03 EK= 0.57693E+01 SP= 0.00E+00 SK= 0.00E+00
3885 T= 413. E= -.73648297E+03 F= -.74219415E+03 E0= -.74219415E+03 EK= 0.57112E+01 SP= 0.00E+00 SK= 0.00E+00
3886 T= 368. E= -.73679548E+03 F= -.74188912E+03 E0= -.74188912E+03 EK= 0.50936E+01 SP= 0.00E+00 SK= 0.00E+00
3887 T= 361. E= -.73693879E+03 F= -.74192693E+03 E0= -.74192693E+03 EK= 0.49881E+01 SP= 0.00E+00 SK= 0.00E+00
3888 T= 350. E= -.73654294E+03 F= -.74138733E+03 E0= -.74138733E+03 EK= 0.48444E+01 SP= 0.00E+00 SK= 0.00E+00
3889 T= 337. E= -.73655023E+03 F= -.74121613E+03 E0= -.74121613E+03 EK= 0.46659E+01 SP= 0.00E+00 SK= 0.00E+00
3890 T= 354. E= -.73668561E+03 F= -.74157964E+03 E0= -.74157964E+03 EK= 0.48940E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728245318916E+03 0.13247E+02 -0.43007E+03 5120 0.138E+02
DAV: 2 -0.743938553343E+03 -0.15693E+02 -0.15688E+02 6016 0.231E+01
DAV: 3 -0.744081512546E+03 -0.14296E+00 -0.14294E+00 6016 0.233E+00
DAV: 4 -0.744084959495E+03 -0.34469E-02 -0.34467E-02 6016 0.312E-01 0.112E+01
DAV: 5 -0.741680574317E+03 0.24044E+01 -0.29173E+00 6032 0.511E+00 0.592E+00
DAV: 6 -0.741215938409E+03 0.46464E+00 -0.33674E+00 5952 0.467E+00 0.175E+00
DAV: 7 -0.741250060939E+03 -0.34123E-01 -0.68227E-01 5904 0.201E+00 0.138E+00
DAV: 8 -0.741250745732E+03 -0.68479E-03 -0.74565E-02 5904 0.630E-01 0.606E-01
DAV: 9 -0.741248074680E+03 0.26711E-02 -0.11779E-02 5952 0.255E-01 0.288E-01
DAV: 10 -0.741247886967E+03 0.18771E-03 -0.30843E-03 6016 0.187E-01 0.792E-02
DAV: 11 -0.741247959113E+03 -0.72146E-04 -0.20232E-03 6016 0.108E-01 0.594E-02
DAV: 12 -0.741247951402E+03 0.77111E-05 -0.23156E-04 5936 0.323E-02 0.393E-02
DAV: 13 -0.741247946498E+03 0.49043E-05 -0.95424E-05 5760 0.233E-02
3891 T= 361. E= -.73625324E+03 F= -.74124795E+03 E0= -.74125189E+03 EK= 0.49947E+01 SP= 0.00E+00 SK= 0.00E+00
3892 T= 396. E= -.73680448E+03 F= -.74227806E+03 E0= -.74227806E+03 EK= 0.54736E+01 SP= 0.00E+00 SK= 0.00E+00
3893 T= 406. E= -.73669853E+03 F= -.74230707E+03 E0= -.74230707E+03 EK= 0.56085E+01 SP= 0.00E+00 SK= 0.00E+00
3894 T= 407. E= -.73680063E+03 F= -.74242513E+03 E0= -.74242513E+03 EK= 0.56245E+01 SP= 0.00E+00 SK= 0.00E+00
3895 T= 422. E= -.73685480E+03 F= -.74268882E+03 E0= -.74268882E+03 EK= 0.58340E+01 SP= 0.00E+00 SK= 0.00E+00
3896 T= 408. E= -.73666660E+03 F= -.74230457E+03 E0= -.74230457E+03 EK= 0.56380E+01 SP= 0.00E+00 SK= 0.00E+00
3897 T= 406. E= -.73662841E+03 F= -.74224982E+03 E0= -.74224982E+03 EK= 0.56214E+01 SP= 0.00E+00 SK= 0.00E+00
3898 T= 390. E= -.73667566E+03 F= -.74206872E+03 E0= -.74206872E+03 EK= 0.53931E+01 SP= 0.00E+00 SK= 0.00E+00
3899 T= 374. E= -.73668314E+03 F= -.74185323E+03 E0= -.74185323E+03 EK= 0.51701E+01 SP= 0.00E+00 SK= 0.00E+00
3900 T= 352. E= -.73644337E+03 F= -.74131474E+03 E0= -.74131474E+03 EK= 0.48714E+01 SP= 0.00E+00 SK= 0.00E+00
3901 T= 373. E= -.73681345E+03 F= -.74196824E+03 E0= -.74196824E+03 EK= 0.51548E+01 SP= 0.00E+00 SK= 0.00E+00
3902 T= 357. E= -.73659138E+03 F= -.74152414E+03 E0= -.74152414E+03 EK= 0.49328E+01 SP= 0.00E+00 SK= 0.00E+00
3903 T= 378. E= -.73664164E+03 F= -.74186914E+03 E0= -.74186914E+03 EK= 0.52275E+01 SP= 0.00E+00 SK= 0.00E+00
3904 T= 383. E= -.73674684E+03 F= -.74204659E+03 E0= -.74204659E+03 EK= 0.52997E+01 SP= 0.00E+00 SK= 0.00E+00
3905 T= 391. E= -.73665481E+03 F= -.74205735E+03 E0= -.74205735E+03 EK= 0.54025E+01 SP= 0.00E+00 SK= 0.00E+00
3906 T= 417. E= -.73663795E+03 F= -.74241111E+03 E0= -.74241111E+03 EK= 0.57732E+01 SP= 0.00E+00 SK= 0.00E+00
3907 T= 401. E= -.73661223E+03 F= -.74215920E+03 E0= -.74215920E+03 EK= 0.55470E+01 SP= 0.00E+00 SK= 0.00E+00
3908 T= 402. E= -.73660059E+03 F= -.74216509E+03 E0= -.74216509E+03 EK= 0.55645E+01 SP= 0.00E+00 SK= 0.00E+00
3909 T= 388. E= -.73666876E+03 F= -.74202934E+03 E0= -.74202934E+03 EK= 0.53606E+01 SP= 0.00E+00 SK= 0.00E+00
3910 T= 369. E= -.73672105E+03 F= -.74182829E+03 E0= -.74182829E+03 EK= 0.51072E+01 SP= 0.00E+00 SK= 0.00E+00
3911 T= 382. E= -.73651240E+03 F= -.74180046E+03 E0= -.74180046E+03 EK= 0.52881E+01 SP= 0.00E+00 SK= 0.00E+00
3912 T= 367. E= -.73647403E+03 F= -.74154994E+03 E0= -.74154994E+03 EK= 0.50759E+01 SP= 0.00E+00 SK= 0.00E+00
3913 T= 345. E= -.73674016E+03 F= -.74151119E+03 E0= -.74151119E+03 EK= 0.47710E+01 SP= 0.00E+00 SK= 0.00E+00
3914 T= 324. E= -.73658740E+03 F= -.74106755E+03 E0= -.74106755E+03 EK= 0.44802E+01 SP= 0.00E+00 SK= 0.00E+00
3915 T= 367. E= -.73639342E+03 F= -.74147278E+03 E0= -.74147278E+03 EK= 0.50794E+01 SP= 0.00E+00 SK= 0.00E+00
3916 T= 389. E= -.73596279E+03 F= -.74134678E+03 E0= -.74134678E+03 EK= 0.53840E+01 SP= 0.00E+00 SK= 0.00E+00
3917 T= 392. E= -.73625635E+03 F= -.74168005E+03 E0= -.74168005E+03 EK= 0.54237E+01 SP= 0.00E+00 SK= 0.00E+00
3918 T= 384. E= -.73644265E+03 F= -.74175460E+03 E0= -.74175460E+03 EK= 0.53120E+01 SP= 0.00E+00 SK= 0.00E+00
3919 T= 371. E= -.73639389E+03 F= -.74152006E+03 E0= -.74152006E+03 EK= 0.51262E+01 SP= 0.00E+00 SK= 0.00E+00
3920 T= 360. E= -.73641783E+03 F= -.74139263E+03 E0= -.74139263E+03 EK= 0.49748E+01 SP= 0.00E+00 SK= 0.00E+00
3921 T= 367. E= -.73633486E+03 F= -.74140390E+03 E0= -.74140390E+03 EK= 0.50690E+01 SP= 0.00E+00 SK= 0.00E+00
3922 T= 356. E= -.73662941E+03 F= -.74155399E+03 E0= -.74155399E+03 EK= 0.49246E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.710763861435E+03 0.30484E+02 -0.76955E+03 5120 0.184E+02
DAV: 2 -0.744467609234E+03 -0.33704E+02 -0.33684E+02 6000 0.337E+01
DAV: 3 -0.744798324503E+03 -0.33072E+00 -0.33066E+00 6016 0.356E+00
DAV: 4 -0.744805986506E+03 -0.76620E-02 -0.76611E-02 6016 0.476E-01 0.133E+01
DAV: 5 -0.741496184601E+03 0.33098E+01 -0.46486E+00 5920 0.574E+00 0.689E+00
DAV: 6 -0.740952990310E+03 0.54319E+00 -0.39267E+00 5968 0.465E+00 0.237E+00
DAV: 7 -0.740991041905E+03 -0.38052E-01 -0.73821E-01 5776 0.198E+00 0.148E+00
DAV: 8 -0.740991730859E+03 -0.68895E-03 -0.10093E-01 5824 0.668E-01 0.722E-01
DAV: 9 -0.740991425264E+03 0.30560E-03 -0.24249E-02 5968 0.329E-01 0.369E-01
DAV: 10 -0.740990408582E+03 0.10167E-02 -0.13240E-02 5808 0.227E-01 0.150E-01
DAV: 11 -0.740990344031E+03 0.64551E-04 -0.48589E-03 5792 0.110E-01 0.749E-02
DAV: 12 -0.740990297918E+03 0.46114E-04 -0.50976E-04 5760 0.380E-02 0.307E-02
DAV: 13 -0.740990306248E+03 -0.83301E-05 -0.46295E-05 6032 0.151E-02
3923 T= 326. E= -.73648058E+03 F= -.74099031E+03 E0= -.74099863E+03 EK= 0.45097E+01 SP= 0.00E+00 SK= 0.00E+00
3924 T= 331. E= -.73714099E+03 F= -.74172451E+03 E0= -.74172451E+03 EK= 0.45835E+01 SP= 0.00E+00 SK= 0.00E+00
3925 T= 365. E= -.73713781E+03 F= -.74218880E+03 E0= -.74218880E+03 EK= 0.50510E+01 SP= 0.00E+00 SK= 0.00E+00
3926 T= 378. E= -.73696152E+03 F= -.74219116E+03 E0= -.74219116E+03 EK= 0.52296E+01 SP= 0.00E+00 SK= 0.00E+00
3927 T= 355. E= -.73727299E+03 F= -.74218547E+03 E0= -.74218547E+03 EK= 0.49125E+01 SP= 0.00E+00 SK= 0.00E+00
3928 T= 330. E= -.73749698E+03 F= -.74205912E+03 E0= -.74205912E+03 EK= 0.45621E+01 SP= 0.00E+00 SK= 0.00E+00
3929 T= 315. E= -.73736568E+03 F= -.74172479E+03 E0= -.74172479E+03 EK= 0.43591E+01 SP= 0.00E+00 SK= 0.00E+00
3930 T= 349. E= -.73718965E+03 F= -.74201219E+03 E0= -.74201219E+03 EK= 0.48225E+01 SP= 0.00E+00 SK= 0.00E+00
3931 T= 363. E= -.73682653E+03 F= -.74184046E+03 E0= -.74184046E+03 EK= 0.50139E+01 SP= 0.00E+00 SK= 0.00E+00
3932 T= 357. E= -.73689774E+03 F= -.74183601E+03 E0= -.74183601E+03 EK= 0.49383E+01 SP= 0.00E+00 SK= 0.00E+00
3933 T= 348. E= -.73706962E+03 F= -.74188324E+03 E0= -.74188324E+03 EK= 0.48136E+01 SP= 0.00E+00 SK= 0.00E+00
3934 T= 328. E= -.73706319E+03 F= -.74159578E+03 E0= -.74159578E+03 EK= 0.45326E+01 SP= 0.00E+00 SK= 0.00E+00
3935 T= 332. E= -.73708023E+03 F= -.74166709E+03 E0= -.74166709E+03 EK= 0.45869E+01 SP= 0.00E+00 SK= 0.00E+00
3936 T= 369. E= -.73684904E+03 F= -.74195419E+03 E0= -.74195419E+03 EK= 0.51052E+01 SP= 0.00E+00 SK= 0.00E+00
3937 T= 368. E= -.73694051E+03 F= -.74202984E+03 E0= -.74202984E+03 EK= 0.50893E+01 SP= 0.00E+00 SK= 0.00E+00
3938 T= 352. E= -.73737844E+03 F= -.74224252E+03 E0= -.74224252E+03 EK= 0.48641E+01 SP= 0.00E+00 SK= 0.00E+00
3939 T= 335. E= -.73745097E+03 F= -.74209101E+03 E0= -.74209101E+03 EK= 0.46400E+01 SP= 0.00E+00 SK= 0.00E+00
3940 T= 329. E= -.73745901E+03 F= -.74200567E+03 E0= -.74200567E+03 EK= 0.45467E+01 SP= 0.00E+00 SK= 0.00E+00
3941 T= 343. E= -.73746163E+03 F= -.74220216E+03 E0= -.74220216E+03 EK= 0.47405E+01 SP= 0.00E+00 SK= 0.00E+00
3942 T= 341. E= -.73756140E+03 F= -.74227663E+03 E0= -.74227663E+03 EK= 0.47152E+01 SP= 0.00E+00 SK= 0.00E+00
3943 T= 333. E= -.73759358E+03 F= -.74220397E+03 E0= -.74220397E+03 EK= 0.46104E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.720434708286E+03 0.20556E+02 -0.62499E+03 5120 0.166E+02
DAV: 2 -0.745039179712E+03 -0.24604E+02 -0.24595E+02 6016 0.289E+01
DAV: 3 -0.745274579982E+03 -0.23540E+00 -0.23537E+00 6016 0.298E+00
DAV: 4 -0.745280268727E+03 -0.56887E-02 -0.56883E-02 6032 0.400E-01 0.118E+01
DAV: 5 -0.742575174193E+03 0.27051E+01 -0.30639E+00 6160 0.536E+00 0.634E+00
DAV: 6 -0.742021080943E+03 0.55409E+00 -0.39442E+00 6000 0.512E+00 0.181E+00
DAV: 7 -0.742060850526E+03 -0.39770E-01 -0.80887E-01 5840 0.217E+00 0.136E+00
DAV: 8 -0.742060454650E+03 0.39588E-03 -0.71492E-02 6064 0.619E-01 0.675E-01
DAV: 9 -0.742058138544E+03 0.23161E-02 -0.16695E-02 6016 0.325E-01 0.332E-01
DAV: 10 -0.742056800312E+03 0.13382E-02 -0.49405E-03 6528 0.270E-01 0.106E-01
DAV: 11 -0.742056869046E+03 -0.68734E-04 -0.39852E-03 6032 0.158E-01 0.717E-02
DAV: 12 -0.742056845754E+03 0.23291E-04 -0.40193E-04 6016 0.437E-02 0.503E-02
DAV: 13 -0.742056814302E+03 0.31453E-04 -0.14701E-04 6016 0.302E-02 0.198E-02
DAV: 14 -0.742056809925E+03 0.43766E-05 -0.35330E-05 4864 0.255E-02
3944 T= 353. E= -.73718021E+03 F= -.74205681E+03 E0= -.74206071E+03 EK= 0.48766E+01 SP= 0.00E+00 SK= 0.00E+00
3945 T= 366. E= -.73738933E+03 F= -.74245590E+03 E0= -.74245590E+03 EK= 0.50666E+01 SP= 0.00E+00 SK= 0.00E+00
3946 T= 362. E= -.73740550E+03 F= -.74241474E+03 E0= -.74241474E+03 EK= 0.50092E+01 SP= 0.00E+00 SK= 0.00E+00
3947 T= 340. E= -.73763046E+03 F= -.74233312E+03 E0= -.74233312E+03 EK= 0.47027E+01 SP= 0.00E+00 SK= 0.00E+00
3948 T= 320. E= -.73770179E+03 F= -.74212873E+03 E0= -.74212873E+03 EK= 0.44269E+01 SP= 0.00E+00 SK= 0.00E+00
3949 T= 324. E= -.73754613E+03 F= -.74203361E+03 E0= -.74203361E+03 EK= 0.44875E+01 SP= 0.00E+00 SK= 0.00E+00
3950 T= 334. E= -.73752573E+03 F= -.74214349E+03 E0= -.74214349E+03 EK= 0.46178E+01 SP= 0.00E+00 SK= 0.00E+00
3951 T= 336. E= -.73722778E+03 F= -.74187845E+03 E0= -.74187845E+03 EK= 0.46507E+01 SP= 0.00E+00 SK= 0.00E+00
3952 T= 355. E= -.73719035E+03 F= -.74209536E+03 E0= -.74209536E+03 EK= 0.49050E+01 SP= 0.00E+00 SK= 0.00E+00
3953 T= 350. E= -.73717914E+03 F= -.74201365E+03 E0= -.74201365E+03 EK= 0.48345E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730352409406E+03 0.11704E+02 -0.39447E+03 5120 0.132E+02
DAV: 2 -0.744184410904E+03 -0.13832E+02 -0.13828E+02 6016 0.217E+01
DAV: 3 -0.744313760459E+03 -0.12935E+00 -0.12933E+00 6016 0.222E+00
DAV: 4 -0.744317037536E+03 -0.32771E-02 -0.32768E-02 6016 0.299E-01 0.103E+01
DAV: 5 -0.742078365408E+03 0.22387E+01 -0.24018E+00 6096 0.472E+00 0.557E+00
DAV: 6 -0.741545320572E+03 0.53304E+00 -0.33065E+00 5920 0.493E+00 0.152E+00
DAV: 7 -0.741585482857E+03 -0.40162E-01 -0.75422E-01 5856 0.196E+00 0.142E+00
DAV: 8 -0.741582337643E+03 0.31452E-02 -0.55220E-02 6048 0.491E-01 0.861E-01
DAV: 9 -0.741580760574E+03 0.15771E-02 -0.40078E-02 5904 0.400E-01 0.496E-01
DAV: 10 -0.741577514905E+03 0.32457E-02 -0.25683E-02 6688 0.339E-01 0.202E-01
DAV: 11 -0.741577288347E+03 0.22656E-03 -0.54948E-03 6016 0.179E-01 0.982E-02
DAV: 12 -0.741577268647E+03 0.19701E-04 -0.18992E-03 6000 0.114E-01 0.580E-02
DAV: 13 -0.741577226043E+03 0.42604E-04 -0.36688E-04 6016 0.456E-02 0.301E-02
DAV: 14 -0.741577192991E+03 0.33051E-04 -0.91292E-05 5680 0.327E-02 0.196E-02
DAV: 15 -0.741577171850E+03 0.21141E-04 -0.53820E-05 5408 0.326E-02 0.118E-02
DAV: 16 -0.741577165995E+03 0.58555E-05 -0.65825E-05 5712 0.239E-02
3954 T= 365. E= -.73653039E+03 F= -.74157717E+03 E0= -.74158755E+03 EK= 0.50468E+01 SP= 0.00E+00 SK= 0.00E+00
3955 T= 368. E= -.73708708E+03 F= -.74217970E+03 E0= -.74217970E+03 EK= 0.50926E+01 SP= 0.00E+00 SK= 0.00E+00
3956 T= 351. E= -.73731146E+03 F= -.74216867E+03 E0= -.74216867E+03 EK= 0.48572E+01 SP= 0.00E+00 SK= 0.00E+00
3957 T= 353. E= -.73758644E+03 F= -.74247035E+03 E0= -.74247035E+03 EK= 0.48839E+01 SP= 0.00E+00 SK= 0.00E+00
3958 T= 351. E= -.73753094E+03 F= -.74238867E+03 E0= -.74238867E+03 EK= 0.48577E+01 SP= 0.00E+00 SK= 0.00E+00
3959 T= 353. E= -.73741029E+03 F= -.74229085E+03 E0= -.74229085E+03 EK= 0.48806E+01 SP= 0.00E+00 SK= 0.00E+00
3960 T= 341. E= -.73735128E+03 F= -.74206812E+03 E0= -.74206812E+03 EK= 0.47168E+01 SP= 0.00E+00 SK= 0.00E+00
3961 T= 335. E= -.73718479E+03 F= -.74182148E+03 E0= -.74182148E+03 EK= 0.46367E+01 SP= 0.00E+00 SK= 0.00E+00
3962 T= 342. E= -.73703714E+03 F= -.74176091E+03 E0= -.74176091E+03 EK= 0.47238E+01 SP= 0.00E+00 SK= 0.00E+00
3963 T= 348. E= -.73683073E+03 F= -.74164779E+03 E0= -.74164779E+03 EK= 0.48171E+01 SP= 0.00E+00 SK= 0.00E+00
3964 T= 365. E= -.73648089E+03 F= -.74153217E+03 E0= -.74153217E+03 EK= 0.50513E+01 SP= 0.00E+00 SK= 0.00E+00
3965 T= 378. E= -.73640884E+03 F= -.74163608E+03 E0= -.74163608E+03 EK= 0.52272E+01 SP= 0.00E+00 SK= 0.00E+00
3966 T= 377. E= -.73647525E+03 F= -.74169558E+03 E0= -.74169558E+03 EK= 0.52203E+01 SP= 0.00E+00 SK= 0.00E+00
3967 T= 385. E= -.73673918E+03 F= -.74205783E+03 E0= -.74205783E+03 EK= 0.53186E+01 SP= 0.00E+00 SK= 0.00E+00
3968 T= 376. E= -.73714796E+03 F= -.74234639E+03 E0= -.74234639E+03 EK= 0.51984E+01 SP= 0.00E+00 SK= 0.00E+00
3969 T= 373. E= -.73726213E+03 F= -.74242631E+03 E0= -.74242631E+03 EK= 0.51642E+01 SP= 0.00E+00 SK= 0.00E+00
3970 T= 385. E= -.73717309E+03 F= -.74249207E+03 E0= -.74249207E+03 EK= 0.53190E+01 SP= 0.00E+00 SK= 0.00E+00
3971 T= 375. E= -.73708618E+03 F= -.74227369E+03 E0= -.74227369E+03 EK= 0.51875E+01 SP= 0.00E+00 SK= 0.00E+00
3972 T= 382. E= -.73712026E+03 F= -.74239872E+03 E0= -.74239872E+03 EK= 0.52785E+01 SP= 0.00E+00 SK= 0.00E+00
3973 T= 386. E= -.73687927E+03 F= -.74221567E+03 E0= -.74221567E+03 EK= 0.53364E+01 SP= 0.00E+00 SK= 0.00E+00
3974 T= 388. E= -.73693117E+03 F= -.74230099E+03 E0= -.74230099E+03 EK= 0.53698E+01 SP= 0.00E+00 SK= 0.00E+00
3975 T= 371. E= -.73705725E+03 F= -.74219213E+03 E0= -.74219213E+03 EK= 0.51349E+01 SP= 0.00E+00 SK= 0.00E+00
3976 T= 390. E= -.73671318E+03 F= -.74210184E+03 E0= -.74210184E+03 EK= 0.53887E+01 SP= 0.00E+00 SK= 0.00E+00
3977 T= 398. E= -.73649860E+03 F= -.74200403E+03 E0= -.74200403E+03 EK= 0.55054E+01 SP= 0.00E+00 SK= 0.00E+00
3978 T= 397. E= -.73644475E+03 F= -.74194113E+03 E0= -.74194113E+03 EK= 0.54964E+01 SP= 0.00E+00 SK= 0.00E+00
3979 T= 420. E= -.73630426E+03 F= -.74211526E+03 E0= -.74211526E+03 EK= 0.58110E+01 SP= 0.00E+00 SK= 0.00E+00
3980 T= 410. E= -.73632799E+03 F= -.74199490E+03 E0= -.74199490E+03 EK= 0.56669E+01 SP= 0.00E+00 SK= 0.00E+00
3981 T= 395. E= -.73619513E+03 F= -.74166165E+03 E0= -.74166165E+03 EK= 0.54665E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.715372692541E+03 0.26204E+02 -0.68764E+03 5120 0.175E+02
DAV: 2 -0.744704908069E+03 -0.29332E+02 -0.29315E+02 6032 0.317E+01
DAV: 3 -0.744993780312E+03 -0.28887E+00 -0.28882E+00 6016 0.332E+00
DAV: 4 -0.745000389630E+03 -0.66093E-02 -0.66084E-02 6032 0.446E-01 0.134E+01
DAV: 5 -0.741715710371E+03 0.32847E+01 -0.43328E+00 6176 0.629E+00 0.721E+00
DAV: 6 -0.741129502549E+03 0.58621E+00 -0.45632E+00 6000 0.532E+00 0.232E+00
DAV: 7 -0.741176992954E+03 -0.47490E-01 -0.85617E-01 6000 0.210E+00 0.169E+00
DAV: 8 -0.741172288380E+03 0.47046E-02 -0.88910E-02 6000 0.682E-01 0.891E-01
DAV: 9 -0.741172252631E+03 0.35749E-04 -0.82427E-02 5936 0.584E-01 0.602E-01
DAV: 10 -0.741168271908E+03 0.39807E-02 -0.64957E-02 6688 0.434E-01 0.265E-01
DAV: 11 -0.741167728157E+03 0.54375E-03 -0.14348E-02 5840 0.205E-01 0.130E-01
DAV: 12 -0.741167556549E+03 0.17161E-03 -0.23315E-03 5968 0.853E-02 0.675E-02
DAV: 13 -0.741167544137E+03 0.12412E-04 -0.13761E-04 5984 0.269E-02 0.431E-02
DAV: 14 -0.741167530863E+03 0.13273E-04 -0.12810E-04 5728 0.319E-02 0.185E-02
DAV: 15 -0.741167523609E+03 0.72547E-05 -0.31051E-05 4240 0.231E-02
3982 T= 377. E= -.73595207E+03 F= -.74116752E+03 E0= -.74117608E+03 EK= 0.52155E+01 SP= 0.00E+00 SK= 0.00E+00
3983 T= 351. E= -.73666256E+03 F= -.74152292E+03 E0= -.74152292E+03 EK= 0.48604E+01 SP= 0.00E+00 SK= 0.00E+00
3984 T= 360. E= -.73668020E+03 F= -.74165295E+03 E0= -.74165295E+03 EK= 0.49727E+01 SP= 0.00E+00 SK= 0.00E+00
3985 T= 390. E= -.73658033E+03 F= -.74196793E+03 E0= -.74196793E+03 EK= 0.53876E+01 SP= 0.00E+00 SK= 0.00E+00
3986 T= 397. E= -.73647845E+03 F= -.74197426E+03 E0= -.74197426E+03 EK= 0.54958E+01 SP= 0.00E+00 SK= 0.00E+00
3987 T= 371. E= -.73674057E+03 F= -.74187136E+03 E0= -.74187136E+03 EK= 0.51308E+01 SP= 0.00E+00 SK= 0.00E+00
3988 T= 344. E= -.73694830E+03 F= -.74170982E+03 E0= -.74170982E+03 EK= 0.47615E+01 SP= 0.00E+00 SK= 0.00E+00
3989 T= 343. E= -.73702213E+03 F= -.74176085E+03 E0= -.74176085E+03 EK= 0.47387E+01 SP= 0.00E+00 SK= 0.00E+00
3990 T= 332. E= -.73707020E+03 F= -.74166734E+03 E0= -.74166734E+03 EK= 0.45971E+01 SP= 0.00E+00 SK= 0.00E+00
3991 T= 331. E= -.73719707E+03 F= -.74178099E+03 E0= -.74178099E+03 EK= 0.45839E+01 SP= 0.00E+00 SK= 0.00E+00
3992 T= 341. E= -.73717582E+03 F= -.74189365E+03 E0= -.74189365E+03 EK= 0.47178E+01 SP= 0.00E+00 SK= 0.00E+00
3993 T= 349. E= -.73729392E+03 F= -.74211557E+03 E0= -.74211557E+03 EK= 0.48217E+01 SP= 0.00E+00 SK= 0.00E+00
3994 T= 352. E= -.73767097E+03 F= -.74253502E+03 E0= -.74253502E+03 EK= 0.48640E+01 SP= 0.00E+00 SK= 0.00E+00
3995 T= 361. E= -.73749145E+03 F= -.74248568E+03 E0= -.74248568E+03 EK= 0.49942E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723088953498E+03 0.18079E+02 -0.57622E+03 5120 0.160E+02
DAV: 2 -0.744758785998E+03 -0.21670E+02 -0.21661E+02 6016 0.271E+01
DAV: 3 -0.744961650037E+03 -0.20286E+00 -0.20283E+00 6016 0.278E+00
DAV: 4 -0.744966628238E+03 -0.49782E-02 -0.49775E-02 6016 0.375E-01 0.119E+01
DAV: 5 -0.742230525532E+03 0.27361E+01 -0.31058E+00 5968 0.494E+00 0.638E+00
DAV: 6 -0.741665353371E+03 0.56517E+00 -0.37666E+00 5984 0.480E+00 0.176E+00
DAV: 7 -0.741706690080E+03 -0.41337E-01 -0.73340E-01 5904 0.193E+00 0.148E+00
DAV: 8 -0.741706560973E+03 0.12911E-03 -0.60696E-02 5936 0.541E-01 0.722E-01
DAV: 9 -0.741703686670E+03 0.28743E-02 -0.13547E-02 5936 0.279E-01 0.300E-01
DAV: 10 -0.741703637780E+03 0.48890E-04 -0.30667E-03 6032 0.173E-01 0.903E-02
DAV: 11 -0.741703693568E+03 -0.55788E-04 -0.19719E-03 6016 0.107E-01 0.593E-02
DAV: 12 -0.741703678856E+03 0.14712E-04 -0.21575E-04 5952 0.340E-02 0.349E-02
DAV: 13 -0.741703677167E+03 0.16888E-05 -0.72567E-05 5680 0.209E-02
3996 T= 341. E= -.73698047E+03 F= -.74170368E+03 E0= -.74170754E+03 EK= 0.47232E+01 SP= 0.00E+00 SK= 0.00E+00
3997 T= 318. E= -.73770427E+03 F= -.74210499E+03 E0= -.74210499E+03 EK= 0.44007E+01 SP= 0.00E+00 SK= 0.00E+00
3998 T= 324. E= -.73773178E+03 F= -.74221232E+03 E0= -.74221232E+03 EK= 0.44805E+01 SP= 0.00E+00 SK= 0.00E+00
3999 T= 338. E= -.73761337E+03 F= -.74229464E+03 E0= -.74229464E+03 EK= 0.46813E+01 SP= 0.00E+00 SK= 0.00E+00
4000 T= 338. E= -.73759682E+03 F= -.74227305E+03 E0= -.74227305E+03 EK= 0.46762E+01 SP= 0.00E+00 SK= 0.00E+00
4001 T= 330. E= -.73762528E+03 F= -.74219218E+03 E0= -.74219218E+03 EK= 0.45669E+01 SP= 0.00E+00 SK= 0.00E+00
4002 T= 361. E= -.73726852E+03 F= -.74226459E+03 E0= -.74226459E+03 EK= 0.49961E+01 SP= 0.00E+00 SK= 0.00E+00
4003 T= 365. E= -.73695966E+03 F= -.74201165E+03 E0= -.74201165E+03 EK= 0.50520E+01 SP= 0.00E+00 SK= 0.00E+00
4004 T= 352. E= -.73690960E+03 F= -.74178309E+03 E0= -.74178309E+03 EK= 0.48735E+01 SP= 0.00E+00 SK= 0.00E+00
4005 T= 338. E= -.73692627E+03 F= -.74160736E+03 E0= -.74160736E+03 EK= 0.46811E+01 SP= 0.00E+00 SK= 0.00E+00
4006 T= 328. E= -.73701851E+03 F= -.74155928E+03 E0= -.74155928E+03 EK= 0.45408E+01 SP= 0.00E+00 SK= 0.00E+00
4007 T= 334. E= -.73704001E+03 F= -.74166056E+03 E0= -.74166056E+03 EK= 0.46205E+01 SP= 0.00E+00 SK= 0.00E+00
4008 T= 349. E= -.73714369E+03 F= -.74197189E+03 E0= -.74197189E+03 EK= 0.48282E+01 SP= 0.00E+00 SK= 0.00E+00
4009 T= 364. E= -.73716959E+03 F= -.74220720E+03 E0= -.74220720E+03 EK= 0.50376E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723668252092E+03 0.18035E+02 -0.55204E+03 5120 0.157E+02
DAV: 2 -0.744873696989E+03 -0.21205E+02 -0.21196E+02 5968 0.269E+01
DAV: 3 -0.745076965530E+03 -0.20327E+00 -0.20323E+00 6064 0.276E+00
DAV: 4 -0.745081736629E+03 -0.47711E-02 -0.47703E-02 6016 0.371E-01 0.118E+01
DAV: 5 -0.742243574446E+03 0.28382E+01 -0.31707E+00 6048 0.523E+00 0.627E+00
DAV: 6 -0.741642255650E+03 0.60132E+00 -0.36846E+00 5984 0.478E+00 0.187E+00
DAV: 7 -0.741673583993E+03 -0.31328E-01 -0.71362E-01 5888 0.203E+00 0.141E+00
DAV: 8 -0.741673264692E+03 0.31930E-03 -0.71882E-02 5920 0.626E-01 0.623E-01
DAV: 9 -0.741670505382E+03 0.27593E-02 -0.12741E-02 5936 0.268E-01 0.269E-01
DAV: 10 -0.741670274949E+03 0.23043E-03 -0.30370E-03 6096 0.182E-01 0.801E-02
DAV: 11 -0.741670341497E+03 -0.66548E-04 -0.20378E-03 5968 0.105E-01 0.583E-02
DAV: 12 -0.741670327224E+03 0.14274E-04 -0.19353E-04 5904 0.308E-02 0.369E-02
DAV: 13 -0.741670324278E+03 0.29457E-05 -0.11105E-04 5920 0.254E-02 0.170E-02
DAV: 14 -0.741670323327E+03 0.95064E-06 -0.14725E-05 3712 0.149E-02
4010 T= 374. E= -.73649523E+03 F= -.74167032E+03 E0= -.74167457E+03 EK= 0.51751E+01 SP= 0.00E+00 SK= 0.00E+00
4011 T= 396. E= -.73660161E+03 F= -.74208546E+03 E0= -.74208546E+03 EK= 0.54839E+01 SP= 0.00E+00 SK= 0.00E+00
4012 T= 380. E= -.73657386E+03 F= -.74183287E+03 E0= -.74183287E+03 EK= 0.52590E+01 SP= 0.00E+00 SK= 0.00E+00
4013 T= 346. E= -.73684803E+03 F= -.74163965E+03 E0= -.74163965E+03 EK= 0.47916E+01 SP= 0.00E+00 SK= 0.00E+00
4014 T= 349. E= -.73700451E+03 F= -.74182911E+03 E0= -.74182911E+03 EK= 0.48246E+01 SP= 0.00E+00 SK= 0.00E+00
4015 T= 389. E= -.73671612E+03 F= -.74209907E+03 E0= -.74209907E+03 EK= 0.53830E+01 SP= 0.00E+00 SK= 0.00E+00
4016 T= 403. E= -.73639638E+03 F= -.74197612E+03 E0= -.74197612E+03 EK= 0.55797E+01 SP= 0.00E+00 SK= 0.00E+00
4017 T= 416. E= -.73640357E+03 F= -.74216145E+03 E0= -.74216145E+03 EK= 0.57579E+01 SP= 0.00E+00 SK= 0.00E+00
4018 T= 401. E= -.73655960E+03 F= -.74210985E+03 E0= -.74210985E+03 EK= 0.55502E+01 SP= 0.00E+00 SK= 0.00E+00
4019 T= 391. E= -.73669146E+03 F= -.74209256E+03 E0= -.74209256E+03 EK= 0.54011E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725200063288E+03 0.16470E+02 -0.50629E+03 5120 0.150E+02
DAV: 2 -0.744809835530E+03 -0.19610E+02 -0.19602E+02 6016 0.257E+01
DAV: 3 -0.744992162495E+03 -0.18233E+00 -0.18230E+00 6016 0.267E+00
DAV: 4 -0.744996638371E+03 -0.44759E-02 -0.44754E-02 6016 0.358E-01 0.114E+01
DAV: 5 -0.742150525407E+03 0.28461E+01 -0.29754E+00 6128 0.541E+00 0.614E+00
DAV: 6 -0.741495560712E+03 0.65496E+00 -0.42656E+00 5968 0.564E+00 0.166E+00
DAV: 7 -0.741552920763E+03 -0.57360E-01 -0.96090E-01 5968 0.213E+00 0.160E+00
DAV: 8 -0.741548778764E+03 0.41420E-02 -0.57059E-02 6000 0.494E-01 0.103E+00
DAV: 9 -0.741545938848E+03 0.28399E-02 -0.28060E-02 5968 0.409E-01 0.486E-01
DAV: 10 -0.741543921853E+03 0.20170E-02 -0.86006E-03 6224 0.298E-01 0.176E-01
DAV: 11 -0.741543796724E+03 0.12513E-03 -0.52884E-03 6016 0.199E-01 0.600E-02
DAV: 12 -0.741543835939E+03 -0.39215E-04 -0.95121E-04 5952 0.650E-02 0.356E-02
DAV: 13 -0.741543830417E+03 0.55224E-05 -0.11050E-04 5920 0.268E-02 0.208E-02
DAV: 14 -0.741543833250E+03 -0.28337E-05 -0.32606E-05 4080 0.138E-02
4020 T= 383. E= -.73624675E+03 F= -.74154383E+03 E0= -.74155247E+03 EK= 0.52971E+01 SP= 0.00E+00 SK= 0.00E+00
4021 T= 373. E= -.73649049E+03 F= -.74164834E+03 E0= -.74164834E+03 EK= 0.51578E+01 SP= 0.00E+00 SK= 0.00E+00
4022 T= 348. E= -.73659407E+03 F= -.74140293E+03 E0= -.74140293E+03 EK= 0.48089E+01 SP= 0.00E+00 SK= 0.00E+00
4023 T= 332. E= -.73656101E+03 F= -.74114754E+03 E0= -.74114754E+03 EK= 0.45865E+01 SP= 0.00E+00 SK= 0.00E+00
4024 T= 336. E= -.73652333E+03 F= -.74116731E+03 E0= -.74116731E+03 EK= 0.46440E+01 SP= 0.00E+00 SK= 0.00E+00
4025 T= 344. E= -.73663041E+03 F= -.74139172E+03 E0= -.74139172E+03 EK= 0.47613E+01 SP= 0.00E+00 SK= 0.00E+00
4026 T= 353. E= -.73675143E+03 F= -.74163110E+03 E0= -.74163110E+03 EK= 0.48797E+01 SP= 0.00E+00 SK= 0.00E+00
4027 T= 381. E= -.73657106E+03 F= -.74183673E+03 E0= -.74183673E+03 EK= 0.52657E+01 SP= 0.00E+00 SK= 0.00E+00
4028 T= 401. E= -.73665459E+03 F= -.74219772E+03 E0= -.74219772E+03 EK= 0.55431E+01 SP= 0.00E+00 SK= 0.00E+00
4029 T= 385. E= -.73666003E+03 F= -.74199080E+03 E0= -.74199080E+03 EK= 0.53308E+01 SP= 0.00E+00 SK= 0.00E+00
4030 T= 382. E= -.73672904E+03 F= -.74200765E+03 E0= -.74200765E+03 EK= 0.52786E+01 SP= 0.00E+00 SK= 0.00E+00
4031 T= 368. E= -.73677919E+03 F= -.74186319E+03 E0= -.74186319E+03 EK= 0.50840E+01 SP= 0.00E+00 SK= 0.00E+00
4032 T= 353. E= -.73689236E+03 F= -.74177175E+03 E0= -.74177175E+03 EK= 0.48794E+01 SP= 0.00E+00 SK= 0.00E+00
4033 T= 354. E= -.73670806E+03 F= -.74160654E+03 E0= -.74160654E+03 EK= 0.48985E+01 SP= 0.00E+00 SK= 0.00E+00
4034 T= 379. E= -.73661777E+03 F= -.74186135E+03 E0= -.74186135E+03 EK= 0.52436E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.715248182939E+03 0.26296E+02 -0.68158E+03 5120 0.172E+02
DAV: 2 -0.744683731527E+03 -0.29436E+02 -0.29417E+02 6000 0.313E+01
DAV: 3 -0.744983307536E+03 -0.29958E+00 -0.29951E+00 6032 0.335E+00
DAV: 4 -0.744990474859E+03 -0.71673E-02 -0.71664E-02 6016 0.450E-01 0.123E+01
DAV: 5 -0.741923740590E+03 0.30667E+01 -0.34013E+00 6000 0.537E+00 0.662E+00
DAV: 6 -0.741234670436E+03 0.68907E+00 -0.42192E+00 5984 0.531E+00 0.190E+00
DAV: 7 -0.741281808121E+03 -0.47138E-01 -0.96643E-01 5840 0.211E+00 0.162E+00
DAV: 8 -0.741276361887E+03 0.54462E-02 -0.93774E-02 6000 0.566E-01 0.103E+00
DAV: 9 -0.741275745571E+03 0.61632E-03 -0.62985E-02 5904 0.551E-01 0.549E-01
DAV: 10 -0.741270550868E+03 0.51947E-02 -0.25341E-02 6528 0.433E-01 0.159E-01
DAV: 11 -0.741270682073E+03 -0.13121E-03 -0.68079E-03 6016 0.208E-01 0.107E-01
DAV: 12 -0.741270669444E+03 0.12629E-04 -0.19088E-03 5792 0.791E-02 0.615E-02
DAV: 13 -0.741270640234E+03 0.29210E-04 -0.17413E-04 6032 0.318E-02 0.342E-02
DAV: 14 -0.741270639481E+03 0.75251E-06 -0.13368E-04 6016 0.294E-02 0.229E-02
DAV: 15 -0.741270629050E+03 0.10432E-04 -0.21475E-05 4144 0.239E-02 0.128E-02
DAV: 16 -0.741270630665E+03 -0.16155E-05 -0.53563E-05 4768 0.165E-02
4035 T= 358. E= -.73631756E+03 F= -.74127063E+03 E0= -.74127937E+03 EK= 0.49531E+01 SP= 0.00E+00 SK= 0.00E+00
4036 T= 354. E= -.73654232E+03 F= -.74143962E+03 E0= -.74143962E+03 EK= 0.48973E+01 SP= 0.00E+00 SK= 0.00E+00
4037 T= 376. E= -.73642792E+03 F= -.74163396E+03 E0= -.74163396E+03 EK= 0.52060E+01 SP= 0.00E+00 SK= 0.00E+00
4038 T= 387. E= -.73643169E+03 F= -.74178391E+03 E0= -.74178391E+03 EK= 0.53522E+01 SP= 0.00E+00 SK= 0.00E+00
4039 T= 403. E= -.73633900E+03 F= -.74191259E+03 E0= -.74191259E+03 EK= 0.55736E+01 SP= 0.00E+00 SK= 0.00E+00
4040 T= 421. E= -.73636379E+03 F= -.74219245E+03 E0= -.74219245E+03 EK= 0.58287E+01 SP= 0.00E+00 SK= 0.00E+00
4041 T= 406. E= -.73634378E+03 F= -.74195767E+03 E0= -.74195767E+03 EK= 0.56139E+01 SP= 0.00E+00 SK= 0.00E+00
4042 T= 394. E= -.73637416E+03 F= -.74182175E+03 E0= -.74182175E+03 EK= 0.54476E+01 SP= 0.00E+00 SK= 0.00E+00
4043 T= 365. E= -.73660210E+03 F= -.74164553E+03 E0= -.74164553E+03 EK= 0.50434E+01 SP= 0.00E+00 SK= 0.00E+00
4044 T= 353. E= -.73648387E+03 F= -.74136752E+03 E0= -.74136752E+03 EK= 0.48837E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723434396080E+03 0.17836E+02 -0.53889E+03 5120 0.154E+02
DAV: 2 -0.744246612588E+03 -0.20812E+02 -0.20804E+02 6016 0.267E+01
DAV: 3 -0.744437405304E+03 -0.19079E+00 -0.19076E+00 6016 0.269E+00
DAV: 4 -0.744442059834E+03 -0.46545E-02 -0.46539E-02 6016 0.365E-01 0.118E+01
DAV: 5 -0.741457443242E+03 0.29846E+01 -0.32496E+00 5952 0.531E+00 0.629E+00
DAV: 6 -0.740765940163E+03 0.69150E+00 -0.44377E+00 6000 0.537E+00 0.178E+00
DAV: 7 -0.740824194370E+03 -0.58254E-01 -0.93642E-01 5936 0.208E+00 0.170E+00
DAV: 8 -0.740816518809E+03 0.76756E-02 -0.50524E-02 6016 0.498E-01 0.113E+00
DAV: 9 -0.740808769860E+03 0.77489E-02 -0.37627E-02 5904 0.496E-01 0.534E-01
DAV: 10 -0.740804942614E+03 0.38272E-02 -0.26408E-02 6032 0.402E-01 0.343E-01
DAV: 11 -0.740804012993E+03 0.92962E-03 -0.19630E-02 5760 0.306E-01 0.171E-01
DAV: 12 -0.740803631819E+03 0.38117E-03 -0.47170E-03 5760 0.147E-01 0.790E-02
DAV: 13 -0.740803637798E+03 -0.59790E-05 -0.63486E-04 6144 0.573E-02 0.627E-02
DAV: 14 -0.740803619421E+03 0.18377E-04 -0.16424E-04 5888 0.307E-02 0.440E-02
DAV: 15 -0.740803604697E+03 0.14724E-04 -0.90211E-05 5504 0.242E-02 0.135E-02
DAV: 16 -0.740803601724E+03 0.29726E-05 -0.33436E-05 4224 0.196E-02
4045 T= 353. E= -.73592508E+03 F= -.74080360E+03 E0= -.74081192E+03 EK= 0.48785E+01 SP= 0.00E+00 SK= 0.00E+00
4046 T= 348. E= -.73621676E+03 F= -.74103367E+03 E0= -.74103367E+03 EK= 0.48169E+01 SP= 0.00E+00 SK= 0.00E+00
4047 T= 370. E= -.73600665E+03 F= -.74112757E+03 E0= -.74112757E+03 EK= 0.51209E+01 SP= 0.00E+00 SK= 0.00E+00
4048 T= 386. E= -.73567829E+03 F= -.74101021E+03 E0= -.74101021E+03 EK= 0.53319E+01 SP= 0.00E+00 SK= 0.00E+00
4049 T= 390. E= -.73581630E+03 F= -.74121547E+03 E0= -.74121547E+03 EK= 0.53992E+01 SP= 0.00E+00 SK= 0.00E+00
4050 T= 358. E= -.73592500E+03 F= -.74087072E+03 E0= -.74087072E+03 EK= 0.49457E+01 SP= 0.00E+00 SK= 0.00E+00
4051 T= 361. E= -.73590564E+03 F= -.74089889E+03 E0= -.74089889E+03 EK= 0.49933E+01 SP= 0.00E+00 SK= 0.00E+00
4052 T= 374. E= -.73573275E+03 F= -.74091159E+03 E0= -.74091159E+03 EK= 0.51788E+01 SP= 0.00E+00 SK= 0.00E+00
4053 T= 352. E= -.73580278E+03 F= -.74067312E+03 E0= -.74067312E+03 EK= 0.48703E+01 SP= 0.00E+00 SK= 0.00E+00
4054 T= 338. E= -.73601937E+03 F= -.74068779E+03 E0= -.74068779E+03 EK= 0.46684E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729609602192E+03 0.11194E+02 -0.38660E+03 5120 0.132E+02
DAV: 2 -0.743166215658E+03 -0.13557E+02 -0.13551E+02 6016 0.217E+01
DAV: 3 -0.743290043162E+03 -0.12383E+00 -0.12381E+00 6016 0.218E+00
DAV: 4 -0.743293179200E+03 -0.31360E-02 -0.31357E-02 6016 0.296E-01 0.115E+01
DAV: 5 -0.740680734042E+03 0.26124E+01 -0.28369E+00 6096 0.522E+00 0.618E+00
DAV: 6 -0.740119677709E+03 0.56106E+00 -0.40100E+00 5904 0.512E+00 0.174E+00
DAV: 7 -0.740147804969E+03 -0.28127E-01 -0.83881E-01 5904 0.199E+00 0.171E+00
DAV: 8 -0.740141115945E+03 0.66890E-02 -0.72897E-02 5936 0.580E-01 0.109E+00
DAV: 9 -0.740140791267E+03 0.32468E-03 -0.28513E-02 5984 0.472E-01 0.545E-01
DAV: 10 -0.740138371546E+03 0.24197E-02 -0.19554E-02 6096 0.324E-01 0.271E-01
DAV: 11 -0.740137226986E+03 0.11446E-02 -0.97473E-03 5808 0.217E-01 0.914E-02
DAV: 12 -0.740137251382E+03 -0.24396E-04 -0.13345E-03 6048 0.983E-02 0.542E-02
DAV: 13 -0.740137250169E+03 0.12132E-05 -0.26473E-04 6000 0.369E-02 0.343E-02
DAV: 14 -0.740137248647E+03 0.15216E-05 -0.11111E-04 6000 0.286E-02 0.215E-02
DAV: 15 -0.740137241401E+03 0.72464E-05 -0.20999E-05 4128 0.224E-02
4055 T= 325. E= -.73564227E+03 F= -.74013724E+03 E0= -.74014606E+03 EK= 0.44950E+01 SP= 0.00E+00 SK= 0.00E+00
4056 T= 352. E= -.73615648E+03 F= -.74103074E+03 E0= -.74103074E+03 EK= 0.48743E+01 SP= 0.00E+00 SK= 0.00E+00
4057 T= 358. E= -.73617808E+03 F= -.74113083E+03 E0= -.74113083E+03 EK= 0.49527E+01 SP= 0.00E+00 SK= 0.00E+00
4058 T= 376. E= -.73610847E+03 F= -.74130836E+03 E0= -.74130836E+03 EK= 0.51999E+01 SP= 0.00E+00 SK= 0.00E+00
4059 T= 403. E= -.73589511E+03 F= -.74147485E+03 E0= -.74147485E+03 EK= 0.55797E+01 SP= 0.00E+00 SK= 0.00E+00
4060 T= 412. E= -.73555792E+03 F= -.74125141E+03 E0= -.74125141E+03 EK= 0.56935E+01 SP= 0.00E+00 SK= 0.00E+00
4061 T= 417. E= -.73539825E+03 F= -.74116138E+03 E0= -.74116138E+03 EK= 0.57631E+01 SP= 0.00E+00 SK= 0.00E+00
4062 T= 399. E= -.73560707E+03 F= -.74112978E+03 E0= -.74112978E+03 EK= 0.55227E+01 SP= 0.00E+00 SK= 0.00E+00
4063 T= 384. E= -.73614223E+03 F= -.74144645E+03 E0= -.74144645E+03 EK= 0.53042E+01 SP= 0.00E+00 SK= 0.00E+00
4064 T= 374. E= -.73634629E+03 F= -.74152027E+03 E0= -.74152027E+03 EK= 0.51740E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724918335364E+03 0.15219E+02 -0.51350E+03 5120 0.151E+02
DAV: 2 -0.744541491586E+03 -0.19623E+02 -0.19615E+02 6000 0.259E+01
DAV: 3 -0.744727496335E+03 -0.18600E+00 -0.18598E+00 6016 0.268E+00
DAV: 4 -0.744732191265E+03 -0.46949E-02 -0.46945E-02 6016 0.362E-01 0.116E+01
DAV: 5 -0.741784988721E+03 0.29472E+01 -0.33991E+00 6080 0.553E+00 0.617E+00
DAV: 6 -0.741155891603E+03 0.62910E+00 -0.42254E+00 6000 0.549E+00 0.175E+00
DAV: 7 -0.741206609023E+03 -0.50717E-01 -0.90155E-01 5968 0.207E+00 0.160E+00
DAV: 8 -0.741202394331E+03 0.42147E-02 -0.56901E-02 5984 0.505E-01 0.933E-01
DAV: 9 -0.741199177874E+03 0.32165E-02 -0.19380E-02 6000 0.345E-01 0.418E-01
DAV: 10 -0.741197867579E+03 0.13103E-02 -0.48123E-03 6288 0.242E-01 0.140E-01
DAV: 11 -0.741197851856E+03 0.15723E-04 -0.42961E-03 6016 0.172E-01 0.657E-02
DAV: 12 -0.741197843638E+03 0.82184E-05 -0.57835E-04 5920 0.568E-02 0.376E-02
DAV: 13 -0.741197841067E+03 0.25707E-05 -0.90648E-05 5936 0.211E-02
4065 T= 388. E= -.73583051E+03 F= -.74119784E+03 E0= -.74120634E+03 EK= 0.53673E+01 SP= 0.00E+00 SK= 0.00E+00
4066 T= 414. E= -.73600282E+03 F= -.74172520E+03 E0= -.74172520E+03 EK= 0.57224E+01 SP= 0.00E+00 SK= 0.00E+00
4067 T= 400. E= -.73600554E+03 F= -.74154286E+03 E0= -.74154286E+03 EK= 0.55373E+01 SP= 0.00E+00 SK= 0.00E+00
4068 T= 368. E= -.73620161E+03 F= -.74129778E+03 E0= -.74129778E+03 EK= 0.50962E+01 SP= 0.00E+00 SK= 0.00E+00
4069 T= 374. E= -.73612047E+03 F= -.74130009E+03 E0= -.74130009E+03 EK= 0.51796E+01 SP= 0.00E+00 SK= 0.00E+00
4070 T= 382. E= -.73596567E+03 F= -.74125264E+03 E0= -.74125264E+03 EK= 0.52870E+01 SP= 0.00E+00 SK= 0.00E+00
4071 T= 380. E= -.73617557E+03 F= -.74142551E+03 E0= -.74142551E+03 EK= 0.52499E+01 SP= 0.00E+00 SK= 0.00E+00
4072 T= 375. E= -.73629785E+03 F= -.74149012E+03 E0= -.74149012E+03 EK= 0.51923E+01 SP= 0.00E+00 SK= 0.00E+00
4073 T= 373. E= -.73622177E+03 F= -.74137746E+03 E0= -.74137746E+03 EK= 0.51557E+01 SP= 0.00E+00 SK= 0.00E+00
4074 T= 384. E= -.73631895E+03 F= -.74163327E+03 E0= -.74163327E+03 EK= 0.53143E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727007547594E+03 0.14190E+02 -0.45775E+03 5120 0.142E+02
DAV: 2 -0.743957604450E+03 -0.16950E+02 -0.16944E+02 6000 0.239E+01
DAV: 3 -0.744108295391E+03 -0.15069E+00 -0.15067E+00 6016 0.241E+00
DAV: 4 -0.744111974810E+03 -0.36794E-02 -0.36790E-02 6000 0.323E-01 0.112E+01
DAV: 5 -0.741630332843E+03 0.24816E+01 -0.29218E+00 6160 0.496E+00 0.595E+00
DAV: 6 -0.741142606639E+03 0.48773E+00 -0.35103E+00 5952 0.461E+00 0.162E+00
DAV: 7 -0.741172892587E+03 -0.30286E-01 -0.67921E-01 5920 0.194E+00 0.137E+00
DAV: 8 -0.741174338406E+03 -0.14458E-02 -0.58768E-02 5936 0.557E-01 0.613E-01
DAV: 9 -0.741171973307E+03 0.23651E-02 -0.11538E-02 5984 0.267E-01 0.290E-01
DAV: 10 -0.741171308137E+03 0.66517E-03 -0.42236E-03 6144 0.215E-01 0.856E-02
DAV: 11 -0.741171368540E+03 -0.60403E-04 -0.23849E-03 5952 0.117E-01 0.539E-02
DAV: 12 -0.741171360352E+03 0.81872E-05 -0.26737E-04 5904 0.352E-02 0.359E-02
DAV: 13 -0.741171354265E+03 0.60870E-05 -0.88422E-05 5520 0.246E-02
4075 T= 380. E= -.73591391E+03 F= -.74117135E+03 E0= -.74117523E+03 EK= 0.52574E+01 SP= 0.00E+00 SK= 0.00E+00
4076 T= 381. E= -.73654467E+03 F= -.74181930E+03 E0= -.74181930E+03 EK= 0.52746E+01 SP= 0.00E+00 SK= 0.00E+00
4077 T= 383. E= -.73660703E+03 F= -.74190754E+03 E0= -.74190754E+03 EK= 0.53005E+01 SP= 0.00E+00 SK= 0.00E+00
4078 T= 377. E= -.73673244E+03 F= -.74194561E+03 E0= -.74194561E+03 EK= 0.52132E+01 SP= 0.00E+00 SK= 0.00E+00
4079 T= 356. E= -.73697409E+03 F= -.74190335E+03 E0= -.74190335E+03 EK= 0.49293E+01 SP= 0.00E+00 SK= 0.00E+00
4080 T= 360. E= -.73692507E+03 F= -.74191027E+03 E0= -.74191027E+03 EK= 0.49852E+01 SP= 0.00E+00 SK= 0.00E+00
4081 T= 375. E= -.73677233E+03 F= -.74195817E+03 E0= -.74195817E+03 EK= 0.51858E+01 SP= 0.00E+00 SK= 0.00E+00
4082 T= 374. E= -.73668356E+03 F= -.74185885E+03 E0= -.74185885E+03 EK= 0.51753E+01 SP= 0.00E+00 SK= 0.00E+00
4083 T= 376. E= -.73673276E+03 F= -.74193923E+03 E0= -.74193923E+03 EK= 0.52065E+01 SP= 0.00E+00 SK= 0.00E+00
4084 T= 362. E= -.73680539E+03 F= -.74181405E+03 E0= -.74181405E+03 EK= 0.50087E+01 SP= 0.00E+00 SK= 0.00E+00
4085 T= 345. E= -.73686173E+03 F= -.74163740E+03 E0= -.74163740E+03 EK= 0.47757E+01 SP= 0.00E+00 SK= 0.00E+00
4086 T= 329. E= -.73718984E+03 F= -.74174291E+03 E0= -.74174291E+03 EK= 0.45531E+01 SP= 0.00E+00 SK= 0.00E+00
4087 T= 308. E= -.73737443E+03 F= -.74164124E+03 E0= -.74164124E+03 EK= 0.42668E+01 SP= 0.00E+00 SK= 0.00E+00
4088 T= 308. E= -.73735014E+03 F= -.74161607E+03 E0= -.74161607E+03 EK= 0.42659E+01 SP= 0.00E+00 SK= 0.00E+00
4089 T= 336. E= -.73726565E+03 F= -.74191624E+03 E0= -.74191624E+03 EK= 0.46506E+01 SP= 0.00E+00 SK= 0.00E+00
4090 T= 363. E= -.73695576E+03 F= -.74197586E+03 E0= -.74197586E+03 EK= 0.50201E+01 SP= 0.00E+00 SK= 0.00E+00
4091 T= 367. E= -.73691623E+03 F= -.74199722E+03 E0= -.74199722E+03 EK= 0.50810E+01 SP= 0.00E+00 SK= 0.00E+00
4092 T= 358. E= -.73702398E+03 F= -.74197599E+03 E0= -.74197599E+03 EK= 0.49520E+01 SP= 0.00E+00 SK= 0.00E+00
4093 T= 352. E= -.73672532E+03 F= -.74159995E+03 E0= -.74159995E+03 EK= 0.48746E+01 SP= 0.00E+00 SK= 0.00E+00
4094 T= 376. E= -.73648752E+03 F= -.74168406E+03 E0= -.74168406E+03 EK= 0.51965E+01 SP= 0.00E+00 SK= 0.00E+00
4095 T= 365. E= -.73653894E+03 F= -.74159184E+03 E0= -.74159184E+03 EK= 0.50529E+01 SP= 0.00E+00 SK= 0.00E+00
4096 T= 346. E= -.73660765E+03 F= -.74139716E+03 E0= -.74139716E+03 EK= 0.47895E+01 SP= 0.00E+00 SK= 0.00E+00
4097 T= 332. E= -.73669064E+03 F= -.74128718E+03 E0= -.74128718E+03 EK= 0.45965E+01 SP= 0.00E+00 SK= 0.00E+00
4098 T= 341. E= -.73664337E+03 F= -.74136263E+03 E0= -.74136263E+03 EK= 0.47193E+01 SP= 0.00E+00 SK= 0.00E+00
4099 T= 372. E= -.73659890E+03 F= -.74174389E+03 E0= -.74174389E+03 EK= 0.51450E+01 SP= 0.00E+00 SK= 0.00E+00
4100 T= 388. E= -.73654210E+03 F= -.74190826E+03 E0= -.74190826E+03 EK= 0.53662E+01 SP= 0.00E+00 SK= 0.00E+00
4101 T= 386. E= -.73662518E+03 F= -.74196130E+03 E0= -.74196130E+03 EK= 0.53361E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.715769680567E+03 0.25402E+02 -0.70373E+03 5120 0.176E+02
DAV: 2 -0.744929690288E+03 -0.29160E+02 -0.29145E+02 5968 0.315E+01
DAV: 3 -0.745211121819E+03 -0.28143E+00 -0.28138E+00 6016 0.325E+00
DAV: 4 -0.745217794535E+03 -0.66727E-02 -0.66718E-02 6000 0.438E-01 0.123E+01
DAV: 5 -0.742094717558E+03 0.31231E+01 -0.32909E+00 6304 0.530E+00 0.664E+00
DAV: 6 -0.741447056541E+03 0.64766E+00 -0.47153E+00 5936 0.522E+00 0.175E+00
DAV: 7 -0.741489226300E+03 -0.42170E-01 -0.85473E-01 5760 0.220E+00 0.138E+00
DAV: 8 -0.741493670746E+03 -0.44444E-02 -0.67368E-02 5776 0.611E-01 0.656E-01
DAV: 9 -0.741491295776E+03 0.23750E-02 -0.10627E-02 6096 0.269E-01 0.278E-01
DAV: 10 -0.741490793716E+03 0.50206E-03 -0.60086E-03 5824 0.241E-01 0.106E-01
DAV: 11 -0.741490758616E+03 0.35099E-04 -0.26530E-03 5792 0.125E-01 0.538E-02
DAV: 12 -0.741490758059E+03 0.55767E-06 -0.25640E-04 6064 0.360E-02 0.334E-02
DAV: 13 -0.741490757678E+03 0.38098E-06 -0.98530E-05 5680 0.252E-02
4102 T= 370. E= -.73637866E+03 F= -.74149076E+03 E0= -.74149464E+03 EK= 0.51121E+01 SP= 0.00E+00 SK= 0.00E+00
4103 T= 386. E= -.73659435E+03 F= -.74193481E+03 E0= -.74193481E+03 EK= 0.53405E+01 SP= 0.00E+00 SK= 0.00E+00
4104 T= 399. E= -.73626084E+03 F= -.74178554E+03 E0= -.74178554E+03 EK= 0.55247E+01 SP= 0.00E+00 SK= 0.00E+00
4105 T= 400. E= -.73650379E+03 F= -.74204203E+03 E0= -.74204203E+03 EK= 0.55382E+01 SP= 0.00E+00 SK= 0.00E+00
4106 T= 382. E= -.73656912E+03 F= -.74185751E+03 E0= -.74185751E+03 EK= 0.52884E+01 SP= 0.00E+00 SK= 0.00E+00
4107 T= 381. E= -.73675310E+03 F= -.74201829E+03 E0= -.74201829E+03 EK= 0.52652E+01 SP= 0.00E+00 SK= 0.00E+00
4108 T= 385. E= -.73700034E+03 F= -.74231986E+03 E0= -.74231986E+03 EK= 0.53195E+01 SP= 0.00E+00 SK= 0.00E+00
4109 T= 376. E= -.73715705E+03 F= -.74236176E+03 E0= -.74236176E+03 EK= 0.52047E+01 SP= 0.00E+00 SK= 0.00E+00
4110 T= 372. E= -.73717759E+03 F= -.74232889E+03 E0= -.74232889E+03 EK= 0.51513E+01 SP= 0.00E+00 SK= 0.00E+00
4111 T= 364. E= -.73714743E+03 F= -.74217560E+03 E0= -.74217560E+03 EK= 0.50282E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729289085246E+03 0.12202E+02 -0.43157E+03 5120 0.139E+02
DAV: 2 -0.744675427265E+03 -0.15386E+02 -0.15381E+02 6016 0.230E+01
DAV: 3 -0.744811936761E+03 -0.13651E+00 -0.13649E+00 6016 0.230E+00
DAV: 4 -0.744815245364E+03 -0.33086E-02 -0.33083E-02 6016 0.309E-01 0.114E+01
DAV: 5 -0.742245983526E+03 0.25693E+01 -0.28938E+00 6016 0.518E+00 0.609E+00
DAV: 6 -0.741717039289E+03 0.52894E+00 -0.41933E+00 5984 0.528E+00 0.170E+00
DAV: 7 -0.741755661151E+03 -0.38622E-01 -0.82593E-01 5904 0.202E+00 0.169E+00
DAV: 8 -0.741749793052E+03 0.58681E-02 -0.65663E-02 5968 0.560E-01 0.104E+00
DAV: 9 -0.741746122252E+03 0.36708E-02 -0.57248E-02 5776 0.470E-01 0.516E-01
DAV: 10 -0.741743140087E+03 0.29822E-02 -0.23969E-02 6000 0.378E-01 0.192E-01
DAV: 11 -0.741743234673E+03 -0.94587E-04 -0.55027E-03 6064 0.187E-01 0.983E-02
DAV: 12 -0.741743232386E+03 0.22871E-05 -0.17777E-03 5888 0.807E-02 0.665E-02
DAV: 13 -0.741743193530E+03 0.38856E-04 -0.26431E-04 6016 0.369E-02 0.342E-02
DAV: 14 -0.741743185901E+03 0.76290E-05 -0.11526E-04 6016 0.276E-02 0.179E-02
DAV: 15 -0.741743180554E+03 0.53471E-05 -0.47913E-05 4384 0.225E-02
4112 T= 353. E= -.73685880E+03 F= -.74174318E+03 E0= -.74175184E+03 EK= 0.48844E+01 SP= 0.00E+00 SK= 0.00E+00
4113 T= 357. E= -.73705278E+03 F= -.74198714E+03 E0= -.74198714E+03 EK= 0.49344E+01 SP= 0.00E+00 SK= 0.00E+00
4114 T= 366. E= -.73705610E+03 F= -.74211624E+03 E0= -.74211624E+03 EK= 0.50601E+01 SP= 0.00E+00 SK= 0.00E+00
4115 T= 358. E= -.73723843E+03 F= -.74219650E+03 E0= -.74219650E+03 EK= 0.49581E+01 SP= 0.00E+00 SK= 0.00E+00
4116 T= 364. E= -.73720856E+03 F= -.74224368E+03 E0= -.74224368E+03 EK= 0.50351E+01 SP= 0.00E+00 SK= 0.00E+00
4117 T= 373. E= -.73685136E+03 F= -.74201652E+03 E0= -.74201652E+03 EK= 0.51652E+01 SP= 0.00E+00 SK= 0.00E+00
4118 T= 376. E= -.73663119E+03 F= -.74183444E+03 E0= -.74183444E+03 EK= 0.52032E+01 SP= 0.00E+00 SK= 0.00E+00
4119 T= 388. E= -.73640448E+03 F= -.74177674E+03 E0= -.74177674E+03 EK= 0.53723E+01 SP= 0.00E+00 SK= 0.00E+00
4120 T= 377. E= -.73643830E+03 F= -.74165341E+03 E0= -.74165341E+03 EK= 0.52151E+01 SP= 0.00E+00 SK= 0.00E+00
4121 T= 365. E= -.73672359E+03 F= -.74177149E+03 E0= -.74177149E+03 EK= 0.50479E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728623091431E+03 0.13120E+02 -0.43686E+03 5120 0.140E+02
DAV: 2 -0.744484197631E+03 -0.15861E+02 -0.15855E+02 6016 0.233E+01
DAV: 3 -0.744626699949E+03 -0.14250E+00 -0.14248E+00 6016 0.235E+00
DAV: 4 -0.744630187366E+03 -0.34874E-02 -0.34870E-02 6016 0.314E-01 0.113E+01
DAV: 5 -0.741819979207E+03 0.28102E+01 -0.32416E+00 6144 0.547E+00 0.599E+00
DAV: 6 -0.741228941147E+03 0.59104E+00 -0.38503E+00 5984 0.509E+00 0.177E+00
DAV: 7 -0.741268440118E+03 -0.39499E-01 -0.81523E-01 5904 0.217E+00 0.150E+00
DAV: 8 -0.741266600789E+03 0.18393E-02 -0.76066E-02 5808 0.631E-01 0.790E-01
DAV: 9 -0.741263732091E+03 0.28687E-02 -0.19924E-02 5856 0.330E-01 0.389E-01
DAV: 10 -0.741262542089E+03 0.11900E-02 -0.52500E-03 6704 0.277E-01 0.129E-01
DAV: 11 -0.741262570302E+03 -0.28213E-04 -0.45955E-03 6000 0.170E-01 0.741E-02
DAV: 12 -0.741262565709E+03 0.45926E-05 -0.61784E-04 5920 0.529E-02 0.498E-02
DAV: 13 -0.741262542339E+03 0.23370E-04 -0.11696E-04 6016 0.278E-02 0.258E-02
DAV: 14 -0.741262541616E+03 0.72303E-06 -0.34421E-05 4928 0.184E-02
4122 T= 360. E= -.73628075E+03 F= -.74126254E+03 E0= -.74126641E+03 EK= 0.49818E+01 SP= 0.00E+00 SK= 0.00E+00
4123 T= 372. E= -.73638211E+03 F= -.74152401E+03 E0= -.74152401E+03 EK= 0.51419E+01 SP= 0.00E+00 SK= 0.00E+00
4124 T= 373. E= -.73646188E+03 F= -.74161750E+03 E0= -.74161750E+03 EK= 0.51556E+01 SP= 0.00E+00 SK= 0.00E+00
4125 T= 385. E= -.73642004E+03 F= -.74174726E+03 E0= -.74174726E+03 EK= 0.53272E+01 SP= 0.00E+00 SK= 0.00E+00
4126 T= 391. E= -.73664904E+03 F= -.74206288E+03 E0= -.74206288E+03 EK= 0.54138E+01 SP= 0.00E+00 SK= 0.00E+00
4127 T= 401. E= -.73670920E+03 F= -.74225988E+03 E0= -.74225988E+03 EK= 0.55507E+01 SP= 0.00E+00 SK= 0.00E+00
4128 T= 411. E= -.73680949E+03 F= -.74249675E+03 E0= -.74249675E+03 EK= 0.56873E+01 SP= 0.00E+00 SK= 0.00E+00
4129 T= 377. E= -.73711652E+03 F= -.74233267E+03 E0= -.74233267E+03 EK= 0.52162E+01 SP= 0.00E+00 SK= 0.00E+00
4130 T= 352. E= -.73714280E+03 F= -.74200477E+03 E0= -.74200477E+03 EK= 0.48620E+01 SP= 0.00E+00 SK= 0.00E+00
4131 T= 349. E= -.73697897E+03 F= -.74180410E+03 E0= -.74180410E+03 EK= 0.48251E+01 SP= 0.00E+00 SK= 0.00E+00
4132 T= 362. E= -.73675639E+03 F= -.74176459E+03 E0= -.74176459E+03 EK= 0.50082E+01 SP= 0.00E+00 SK= 0.00E+00
4133 T= 359. E= -.73675387E+03 F= -.74171474E+03 E0= -.74171474E+03 EK= 0.49609E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.722822500463E+03 0.18440E+02 -0.54570E+03 5120 0.155E+02
DAV: 2 -0.744496623850E+03 -0.21674E+02 -0.21663E+02 6016 0.271E+01
DAV: 3 -0.744708681854E+03 -0.21206E+00 -0.21202E+00 6016 0.283E+00
DAV: 4 -0.744714027391E+03 -0.53455E-02 -0.53449E-02 6048 0.382E-01 0.122E+01
DAV: 5 -0.741632647033E+03 0.30814E+01 -0.35083E+00 6128 0.557E+00 0.649E+00
DAV: 6 -0.741006518238E+03 0.62613E+00 -0.41395E+00 6000 0.508E+00 0.191E+00
DAV: 7 -0.741043509210E+03 -0.36991E-01 -0.77699E-01 5888 0.211E+00 0.153E+00
DAV: 8 -0.741044463293E+03 -0.95408E-03 -0.96026E-02 5984 0.614E-01 0.850E-01
DAV: 9 -0.741044445628E+03 0.17665E-04 -0.53160E-02 5856 0.405E-01 0.535E-01
DAV: 10 -0.741041102239E+03 0.33434E-02 -0.30227E-02 5936 0.287E-01 0.211E-01
DAV: 11 -0.741040954673E+03 0.14757E-03 -0.49658E-03 5936 0.164E-01 0.848E-02
DAV: 12 -0.741040971845E+03 -0.17173E-04 -0.10994E-03 5952 0.753E-02 0.475E-02
DAV: 13 -0.741040968388E+03 0.34574E-05 -0.10700E-04 6048 0.227E-02 0.282E-02
DAV: 14 -0.741040969190E+03 -0.80239E-06 -0.61650E-05 5680 0.209E-02
4134 T= 347. E= -.73623876E+03 F= -.74104097E+03 E0= -.74104917E+03 EK= 0.48022E+01 SP= 0.00E+00 SK= 0.00E+00
4135 T= 362. E= -.73646862E+03 F= -.74147546E+03 E0= -.74147546E+03 EK= 0.50068E+01 SP= 0.00E+00 SK= 0.00E+00
4136 T= 370. E= -.73640412E+03 F= -.74152530E+03 E0= -.74152530E+03 EK= 0.51212E+01 SP= 0.00E+00 SK= 0.00E+00
4137 T= 362. E= -.73645968E+03 F= -.74147064E+03 E0= -.74147064E+03 EK= 0.50110E+01 SP= 0.00E+00 SK= 0.00E+00
4138 T= 370. E= -.73641604E+03 F= -.74153054E+03 E0= -.74153054E+03 EK= 0.51145E+01 SP= 0.00E+00 SK= 0.00E+00
4139 T= 389. E= -.73633550E+03 F= -.74171688E+03 E0= -.74171688E+03 EK= 0.53814E+01 SP= 0.00E+00 SK= 0.00E+00
4140 T= 404. E= -.73646745E+03 F= -.74205853E+03 E0= -.74205853E+03 EK= 0.55911E+01 SP= 0.00E+00 SK= 0.00E+00
4141 T= 370. E= -.73675634E+03 F= -.74187771E+03 E0= -.74187771E+03 EK= 0.51214E+01 SP= 0.00E+00 SK= 0.00E+00
4142 T= 357. E= -.73697267E+03 F= -.74191106E+03 E0= -.74191106E+03 EK= 0.49384E+01 SP= 0.00E+00 SK= 0.00E+00
4143 T= 384. E= -.73682148E+03 F= -.74213672E+03 E0= -.74213672E+03 EK= 0.53152E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727581340744E+03 0.13460E+02 -0.45821E+03 5120 0.142E+02
DAV: 2 -0.744414579785E+03 -0.16833E+02 -0.16827E+02 6032 0.238E+01
DAV: 3 -0.744572880460E+03 -0.15830E+00 -0.15827E+00 6016 0.243E+00
DAV: 4 -0.744576882555E+03 -0.40021E-02 -0.40017E-02 6080 0.329E-01 0.111E+01
DAV: 5 -0.742199785096E+03 0.23771E+01 -0.26023E+00 6000 0.483E+00 0.592E+00
DAV: 6 -0.741671876282E+03 0.52791E+00 -0.33949E+00 5968 0.503E+00 0.162E+00
DAV: 7 -0.741717689734E+03 -0.45813E-01 -0.78590E-01 5968 0.196E+00 0.150E+00
DAV: 8 -0.741713810750E+03 0.38790E-02 -0.48117E-02 6000 0.470E-01 0.906E-01
DAV: 9 -0.741710151940E+03 0.36588E-02 -0.20825E-02 5968 0.340E-01 0.390E-01
DAV: 10 -0.741708996434E+03 0.11555E-02 -0.41944E-03 6432 0.237E-01 0.142E-01
DAV: 11 -0.741708915068E+03 0.81366E-04 -0.40724E-03 6016 0.180E-01 0.655E-02
DAV: 12 -0.741708934138E+03 -0.19070E-04 -0.81472E-04 5920 0.598E-02 0.506E-02
DAV: 13 -0.741708907708E+03 0.26429E-04 -0.14189E-04 6016 0.281E-02 0.243E-02
DAV: 14 -0.741708899243E+03 0.84651E-05 -0.28972E-05 4624 0.221E-02
4144 T= 398. E= -.73620566E+03 F= -.74170890E+03 E0= -.74171742E+03 EK= 0.55032E+01 SP= 0.00E+00 SK= 0.00E+00
4145 T= 402. E= -.73626931E+03 F= -.74183428E+03 E0= -.74183428E+03 EK= 0.55650E+01 SP= 0.00E+00 SK= 0.00E+00
4146 T= 394. E= -.73627194E+03 F= -.74171580E+03 E0= -.74171580E+03 EK= 0.54439E+01 SP= 0.00E+00 SK= 0.00E+00
4147 T= 409. E= -.73610052E+03 F= -.74175394E+03 E0= -.74175394E+03 EK= 0.56534E+01 SP= 0.00E+00 SK= 0.00E+00
4148 T= 399. E= -.73635157E+03 F= -.74187230E+03 E0= -.74187230E+03 EK= 0.55207E+01 SP= 0.00E+00 SK= 0.00E+00
4149 T= 361. E= -.73673919E+03 F= -.74173053E+03 E0= -.74173053E+03 EK= 0.49913E+01 SP= 0.00E+00 SK= 0.00E+00
4150 T= 352. E= -.73677862E+03 F= -.74164983E+03 E0= -.74164983E+03 EK= 0.48712E+01 SP= 0.00E+00 SK= 0.00E+00
4151 T= 364. E= -.73663880E+03 F= -.74167904E+03 E0= -.74167904E+03 EK= 0.50402E+01 SP= 0.00E+00 SK= 0.00E+00
4152 T= 362. E= -.73642125E+03 F= -.74142685E+03 E0= -.74142685E+03 EK= 0.50056E+01 SP= 0.00E+00 SK= 0.00E+00
4153 T= 374. E= -.73616764E+03 F= -.74134200E+03 E0= -.74134200E+03 EK= 0.51744E+01 SP= 0.00E+00 SK= 0.00E+00
4154 T= 385. E= -.73608103E+03 F= -.74139997E+03 E0= -.74139997E+03 EK= 0.53189E+01 SP= 0.00E+00 SK= 0.00E+00
4155 T= 402. E= -.73602605E+03 F= -.74158980E+03 E0= -.74158980E+03 EK= 0.55637E+01 SP= 0.00E+00 SK= 0.00E+00
4156 T= 412. E= -.73572418E+03 F= -.74142202E+03 E0= -.74142202E+03 EK= 0.56978E+01 SP= 0.00E+00 SK= 0.00E+00
4157 T= 407. E= -.73525723E+03 F= -.74088648E+03 E0= -.74088648E+03 EK= 0.56292E+01 SP= 0.00E+00 SK= 0.00E+00
4158 T= 418. E= -.73491491E+03 F= -.74068945E+03 E0= -.74068945E+03 EK= 0.57745E+01 SP= 0.00E+00 SK= 0.00E+00
4159 T= 428. E= -.73454568E+03 F= -.74045848E+03 E0= -.74045848E+03 EK= 0.59128E+01 SP= 0.00E+00 SK= 0.00E+00
4160 T= 462. E= -.73440326E+03 F= -.74079389E+03 E0= -.74079389E+03 EK= 0.63906E+01 SP= 0.00E+00 SK= 0.00E+00
4161 T= 440. E= -.73459054E+03 F= -.74067760E+03 E0= -.74067760E+03 EK= 0.60871E+01 SP= 0.00E+00 SK= 0.00E+00
4162 T= 416. E= -.73481399E+03 F= -.74056080E+03 E0= -.74056080E+03 EK= 0.57468E+01 SP= 0.00E+00 SK= 0.00E+00
4163 T= 418. E= -.73478189E+03 F= -.74056859E+03 E0= -.74056859E+03 EK= 0.57867E+01 SP= 0.00E+00 SK= 0.00E+00
4164 T= 407. E= -.73470117E+03 F= -.74032561E+03 E0= -.74032561E+03 EK= 0.56244E+01 SP= 0.00E+00 SK= 0.00E+00
4165 T= 385. E= -.73496155E+03 F= -.74028040E+03 E0= -.74028040E+03 EK= 0.53189E+01 SP= 0.00E+00 SK= 0.00E+00
4166 T= 392. E= -.73501115E+03 F= -.74042802E+03 E0= -.74042802E+03 EK= 0.54169E+01 SP= 0.00E+00 SK= 0.00E+00
4167 T= 414. E= -.73489640E+03 F= -.74062464E+03 E0= -.74062464E+03 EK= 0.57282E+01 SP= 0.00E+00 SK= 0.00E+00
4168 T= 407. E= -.73508292E+03 F= -.74071718E+03 E0= -.74071718E+03 EK= 0.56343E+01 SP= 0.00E+00 SK= 0.00E+00
4169 T= 389. E= -.73564837E+03 F= -.74102954E+03 E0= -.74102954E+03 EK= 0.53812E+01 SP= 0.00E+00 SK= 0.00E+00
4170 T= 390. E= -.73578739E+03 F= -.74118442E+03 E0= -.74118442E+03 EK= 0.53970E+01 SP= 0.00E+00 SK= 0.00E+00
4171 T= 408. E= -.73566182E+03 F= -.74130073E+03 E0= -.74130073E+03 EK= 0.56389E+01 SP= 0.00E+00 SK= 0.00E+00
4172 T= 400. E= -.73590735E+03 F= -.74143493E+03 E0= -.74143493E+03 EK= 0.55276E+01 SP= 0.00E+00 SK= 0.00E+00
4173 T= 391. E= -.73608875E+03 F= -.74149584E+03 E0= -.74149584E+03 EK= 0.54071E+01 SP= 0.00E+00 SK= 0.00E+00
4174 T= 385. E= -.73626197E+03 F= -.74158601E+03 E0= -.74158601E+03 EK= 0.53240E+01 SP= 0.00E+00 SK= 0.00E+00
4175 T= 369. E= -.73669307E+03 F= -.74180062E+03 E0= -.74180062E+03 EK= 0.51076E+01 SP= 0.00E+00 SK= 0.00E+00
4176 T= 367. E= -.73685692E+03 F= -.74192955E+03 E0= -.74192955E+03 EK= 0.50726E+01 SP= 0.00E+00 SK= 0.00E+00
4177 T= 365. E= -.73678104E+03 F= -.74182632E+03 E0= -.74182632E+03 EK= 0.50453E+01 SP= 0.00E+00 SK= 0.00E+00
4178 T= 356. E= -.73669745E+03 F= -.74161579E+03 E0= -.74161579E+03 EK= 0.49183E+01 SP= 0.00E+00 SK= 0.00E+00
4179 T= 389. E= -.73638953E+03 F= -.74177423E+03 E0= -.74177423E+03 EK= 0.53847E+01 SP= 0.00E+00 SK= 0.00E+00
4180 T= 407. E= -.73594535E+03 F= -.74156807E+03 E0= -.74156807E+03 EK= 0.56227E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.710073870443E+03 0.31635E+02 -0.76111E+03 5120 0.182E+02
DAV: 2 -0.744275707534E+03 -0.34202E+02 -0.34181E+02 6000 0.338E+01
DAV: 3 -0.744624642866E+03 -0.34894E+00 -0.34885E+00 6000 0.364E+00
DAV: 4 -0.744633136010E+03 -0.84931E-02 -0.84918E-02 6048 0.490E-01 0.132E+01
DAV: 5 -0.741553581228E+03 0.30796E+01 -0.34595E+00 6064 0.521E+00 0.713E+00
DAV: 6 -0.740957089353E+03 0.59649E+00 -0.45166E+00 5936 0.491E+00 0.196E+00
DAV: 7 -0.740986085983E+03 -0.28997E-01 -0.76044E-01 5840 0.208E+00 0.151E+00
DAV: 8 -0.740990952353E+03 -0.48664E-02 -0.78258E-02 6016 0.591E-01 0.773E-01
DAV: 9 -0.740989771680E+03 0.11807E-02 -0.13164E-02 5776 0.345E-01 0.377E-01
DAV: 10 -0.740989156319E+03 0.61536E-03 -0.57353E-03 6064 0.219E-01 0.114E-01
DAV: 11 -0.740989194650E+03 -0.38330E-04 -0.30810E-03 5760 0.122E-01 0.783E-02
DAV: 12 -0.740989138735E+03 0.55915E-04 -0.47630E-04 5872 0.470E-02 0.372E-02
DAV: 13 -0.740989139529E+03 -0.79373E-06 -0.63334E-05 5968 0.184E-02
4181 T= 395. E= -.73552952E+03 F= -.74098914E+03 E0= -.74100034E+03 EK= 0.54596E+01 SP= 0.00E+00 SK= 0.00E+00
4182 T= 398. E= -.73566523E+03 F= -.74117195E+03 E0= -.74117195E+03 EK= 0.55067E+01 SP= 0.00E+00 SK= 0.00E+00
4183 T= 387. E= -.73568107E+03 F= -.74103342E+03 E0= -.74103342E+03 EK= 0.53523E+01 SP= 0.00E+00 SK= 0.00E+00
4184 T= 372. E= -.73554174E+03 F= -.74068315E+03 E0= -.74068315E+03 EK= 0.51414E+01 SP= 0.00E+00 SK= 0.00E+00
4185 T= 374. E= -.73538362E+03 F= -.74056144E+03 E0= -.74056144E+03 EK= 0.51778E+01 SP= 0.00E+00 SK= 0.00E+00
4186 T= 375. E= -.73559958E+03 F= -.74078263E+03 E0= -.74078263E+03 EK= 0.51831E+01 SP= 0.00E+00 SK= 0.00E+00
4187 T= 360. E= -.73577269E+03 F= -.74075649E+03 E0= -.74075649E+03 EK= 0.49838E+01 SP= 0.00E+00 SK= 0.00E+00
4188 T= 381. E= -.73582971E+03 F= -.74110502E+03 E0= -.74110502E+03 EK= 0.52753E+01 SP= 0.00E+00 SK= 0.00E+00
4189 T= 379. E= -.73599563E+03 F= -.74123763E+03 E0= -.74123763E+03 EK= 0.52420E+01 SP= 0.00E+00 SK= 0.00E+00
4190 T= 378. E= -.73618999E+03 F= -.74141305E+03 E0= -.74141305E+03 EK= 0.52231E+01 SP= 0.00E+00 SK= 0.00E+00
4191 T= 351. E= -.73622254E+03 F= -.74108207E+03 E0= -.74108207E+03 EK= 0.48595E+01 SP= 0.00E+00 SK= 0.00E+00
4192 T= 359. E= -.73618843E+03 F= -.74115217E+03 E0= -.74115217E+03 EK= 0.49637E+01 SP= 0.00E+00 SK= 0.00E+00
4193 T= 380. E= -.73617050E+03 F= -.74142359E+03 E0= -.74142359E+03 EK= 0.52531E+01 SP= 0.00E+00 SK= 0.00E+00
4194 T= 383. E= -.73656571E+03 F= -.74186867E+03 E0= -.74186867E+03 EK= 0.53030E+01 SP= 0.00E+00 SK= 0.00E+00
4195 T= 409. E= -.73669764E+03 F= -.74235962E+03 E0= -.74235962E+03 EK= 0.56620E+01 SP= 0.00E+00 SK= 0.00E+00
4196 T= 422. E= -.73628649E+03 F= -.74212119E+03 E0= -.74212119E+03 EK= 0.58347E+01 SP= 0.00E+00 SK= 0.00E+00
4197 T= 441. E= -.73605175E+03 F= -.74214733E+03 E0= -.74214733E+03 EK= 0.60956E+01 SP= 0.00E+00 SK= 0.00E+00
4198 T= 441. E= -.73583751E+03 F= -.74194167E+03 E0= -.74194167E+03 EK= 0.61042E+01 SP= 0.00E+00 SK= 0.00E+00
4199 T= 405. E= -.73608055E+03 F= -.74167979E+03 E0= -.74167979E+03 EK= 0.55992E+01 SP= 0.00E+00 SK= 0.00E+00
4200 T= 373. E= -.73638402E+03 F= -.74154429E+03 E0= -.74154429E+03 EK= 0.51603E+01 SP= 0.00E+00 SK= 0.00E+00
4201 T= 364. E= -.73607248E+03 F= -.74110746E+03 E0= -.74110746E+03 EK= 0.50350E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.717170922001E+03 0.23818E+02 -0.66158E+03 5120 0.171E+02
DAV: 2 -0.744027843271E+03 -0.26857E+02 -0.26845E+02 6000 0.301E+01
DAV: 3 -0.744290199492E+03 -0.26236E+00 -0.26231E+00 6016 0.314E+00
DAV: 4 -0.744296674651E+03 -0.64752E-02 -0.64744E-02 6000 0.424E-01 0.125E+01
DAV: 5 -0.741380026013E+03 0.29166E+01 -0.28880E+00 6080 0.488E+00 0.674E+00
DAV: 6 -0.740737445734E+03 0.64258E+00 -0.42184E+00 5968 0.496E+00 0.165E+00
DAV: 7 -0.740777577671E+03 -0.40132E-01 -0.78470E-01 5888 0.206E+00 0.141E+00
DAV: 8 -0.740779805004E+03 -0.22273E-02 -0.52215E-02 5952 0.539E-01 0.723E-01
DAV: 9 -0.740776953085E+03 0.28519E-02 -0.14675E-02 5856 0.307E-01 0.280E-01
DAV: 10 -0.740776123946E+03 0.82914E-03 -0.61405E-03 6160 0.253E-01 0.124E-01
DAV: 11 -0.740776134863E+03 -0.10918E-04 -0.37528E-03 5760 0.129E-01 0.693E-02
DAV: 12 -0.740776115928E+03 0.18935E-04 -0.33956E-04 5824 0.393E-02 0.432E-02
DAV: 13 -0.740776101810E+03 0.14118E-04 -0.89068E-05 5632 0.266E-02 0.257E-02
DAV: 14 -0.740776101788E+03 0.22505E-07 -0.42267E-05 5760 0.188E-02
4202 T= 362. E= -.73576472E+03 F= -.74077610E+03 E0= -.74078453E+03 EK= 0.50114E+01 SP= 0.00E+00 SK= 0.00E+00
4203 T= 327. E= -.73657769E+03 F= -.74110505E+03 E0= -.74110505E+03 EK= 0.45274E+01 SP= 0.00E+00 SK= 0.00E+00
4204 T= 311. E= -.73657920E+03 F= -.74088620E+03 E0= -.74088620E+03 EK= 0.43070E+01 SP= 0.00E+00 SK= 0.00E+00
4205 T= 351. E= -.73657163E+03 F= -.74142738E+03 E0= -.74142738E+03 EK= 0.48557E+01 SP= 0.00E+00 SK= 0.00E+00
4206 T= 380. E= -.73641448E+03 F= -.74167344E+03 E0= -.74167344E+03 EK= 0.52590E+01 SP= 0.00E+00 SK= 0.00E+00
4207 T= 407. E= -.73634262E+03 F= -.74197517E+03 E0= -.74197517E+03 EK= 0.56325E+01 SP= 0.00E+00 SK= 0.00E+00
4208 T= 388. E= -.73660590E+03 F= -.74196920E+03 E0= -.74196920E+03 EK= 0.53633E+01 SP= 0.00E+00 SK= 0.00E+00
4209 T= 386. E= -.73675062E+03 F= -.74209358E+03 E0= -.74209358E+03 EK= 0.53430E+01 SP= 0.00E+00 SK= 0.00E+00
4210 T= 387. E= -.73655195E+03 F= -.74189874E+03 E0= -.74189874E+03 EK= 0.53468E+01 SP= 0.00E+00 SK= 0.00E+00
4211 T= 382. E= -.73644964E+03 F= -.74172804E+03 E0= -.74172804E+03 EK= 0.52784E+01 SP= 0.00E+00 SK= 0.00E+00
4212 T= 366. E= -.73650668E+03 F= -.74157448E+03 E0= -.74157448E+03 EK= 0.50678E+01 SP= 0.00E+00 SK= 0.00E+00
4213 T= 336. E= -.73658426E+03 F= -.74123607E+03 E0= -.74123607E+03 EK= 0.46518E+01 SP= 0.00E+00 SK= 0.00E+00
4214 T= 345. E= -.73656105E+03 F= -.74133295E+03 E0= -.74133295E+03 EK= 0.47719E+01 SP= 0.00E+00 SK= 0.00E+00
4215 T= 354. E= -.73636488E+03 F= -.74125520E+03 E0= -.74125520E+03 EK= 0.48903E+01 SP= 0.00E+00 SK= 0.00E+00
4216 T= 379. E= -.73640190E+03 F= -.74164217E+03 E0= -.74164217E+03 EK= 0.52403E+01 SP= 0.00E+00 SK= 0.00E+00
4217 T= 397. E= -.73619804E+03 F= -.74168508E+03 E0= -.74168508E+03 EK= 0.54870E+01 SP= 0.00E+00 SK= 0.00E+00
4218 T= 383. E= -.73633066E+03 F= -.74163260E+03 E0= -.74163260E+03 EK= 0.53019E+01 SP= 0.00E+00 SK= 0.00E+00
4219 T= 363. E= -.73653022E+03 F= -.74155156E+03 E0= -.74155156E+03 EK= 0.50213E+01 SP= 0.00E+00 SK= 0.00E+00
4220 T= 359. E= -.73654259E+03 F= -.74150097E+03 E0= -.74150097E+03 EK= 0.49584E+01 SP= 0.00E+00 SK= 0.00E+00
4221 T= 385. E= -.73629680E+03 F= -.74162065E+03 E0= -.74162065E+03 EK= 0.53238E+01 SP= 0.00E+00 SK= 0.00E+00
4222 T= 419. E= -.73597395E+03 F= -.74176977E+03 E0= -.74176977E+03 EK= 0.57958E+01 SP= 0.00E+00 SK= 0.00E+00
4223 T= 404. E= -.73593449E+03 F= -.74151545E+03 E0= -.74151545E+03 EK= 0.55810E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.714357887287E+03 0.26418E+02 -0.70506E+03 5120 0.176E+02
DAV: 2 -0.744939061505E+03 -0.30581E+02 -0.30563E+02 5936 0.323E+01
DAV: 3 -0.745252766932E+03 -0.31371E+00 -0.31364E+00 6080 0.346E+00
DAV: 4 -0.745260043669E+03 -0.72767E-02 -0.72757E-02 6016 0.455E-01 0.131E+01
DAV: 5 -0.741823397890E+03 0.34366E+01 -0.38568E+00 6144 0.600E+00 0.705E+00
DAV: 6 -0.741123850290E+03 0.69955E+00 -0.49503E+00 6000 0.550E+00 0.199E+00
DAV: 7 -0.741167023181E+03 -0.43173E-01 -0.94493E-01 5888 0.232E+00 0.153E+00
DAV: 8 -0.741167194910E+03 -0.17173E-03 -0.78547E-02 5920 0.678E-01 0.771E-01
DAV: 9 -0.741167011598E+03 0.18331E-03 -0.22488E-02 5984 0.383E-01 0.390E-01
DAV: 10 -0.741165389996E+03 0.16216E-02 -0.96788E-03 6096 0.305E-01 0.103E-01
DAV: 11 -0.741165412047E+03 -0.22051E-04 -0.29760E-03 5952 0.135E-01 0.476E-02
DAV: 12 -0.741165439363E+03 -0.27315E-04 -0.31034E-04 6016 0.382E-02 0.298E-02
DAV: 13 -0.741165439040E+03 0.32259E-06 -0.61060E-05 5600 0.227E-02
4224 T= 385. E= -.73584156E+03 F= -.74116544E+03 E0= -.74117115E+03 EK= 0.53239E+01 SP= 0.00E+00 SK= 0.00E+00
4225 T= 382. E= -.73598676E+03 F= -.74126420E+03 E0= -.74126420E+03 EK= 0.52774E+01 SP= 0.00E+00 SK= 0.00E+00
4226 T= 369. E= -.73591744E+03 F= -.74102196E+03 E0= -.74102196E+03 EK= 0.51045E+01 SP= 0.00E+00 SK= 0.00E+00
4227 T= 371. E= -.73588938E+03 F= -.74102546E+03 E0= -.74102546E+03 EK= 0.51361E+01 SP= 0.00E+00 SK= 0.00E+00
4228 T= 361. E= -.73600675E+03 F= -.74099943E+03 E0= -.74099943E+03 EK= 0.49927E+01 SP= 0.00E+00 SK= 0.00E+00
4229 T= 379. E= -.73615402E+03 F= -.74139189E+03 E0= -.74139189E+03 EK= 0.52379E+01 SP= 0.00E+00 SK= 0.00E+00
4230 T= 374. E= -.73621492E+03 F= -.74138169E+03 E0= -.74138169E+03 EK= 0.51668E+01 SP= 0.00E+00 SK= 0.00E+00
4231 T= 385. E= -.73624640E+03 F= -.74156904E+03 E0= -.74156904E+03 EK= 0.53226E+01 SP= 0.00E+00 SK= 0.00E+00
4232 T= 366. E= -.73607566E+03 F= -.74113572E+03 E0= -.74113572E+03 EK= 0.50601E+01 SP= 0.00E+00 SK= 0.00E+00
4233 T= 371. E= -.73612833E+03 F= -.74126462E+03 E0= -.74126462E+03 EK= 0.51363E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726035362603E+03 0.15130E+02 -0.48480E+03 5120 0.146E+02
DAV: 2 -0.744252944640E+03 -0.18218E+02 -0.18209E+02 5968 0.250E+01
DAV: 3 -0.744427552384E+03 -0.17461E+00 -0.17457E+00 6048 0.257E+00
DAV: 4 -0.744431912725E+03 -0.43603E-02 -0.43599E-02 6112 0.346E-01 0.124E+01
DAV: 5 -0.741417568075E+03 0.30143E+01 -0.36194E+00 6048 0.552E+00 0.647E+00
DAV: 6 -0.740835995468E+03 0.58157E+00 -0.39744E+00 6000 0.500E+00 0.184E+00
DAV: 7 -0.740874119195E+03 -0.38124E-01 -0.79970E-01 5920 0.204E+00 0.156E+00
DAV: 8 -0.740873558048E+03 0.56115E-03 -0.67257E-02 5936 0.563E-01 0.796E-01
DAV: 9 -0.740872107144E+03 0.14509E-02 -0.16800E-02 6000 0.332E-01 0.382E-01
DAV: 10 -0.740871406386E+03 0.70076E-03 -0.46273E-03 6128 0.184E-01 0.129E-01
DAV: 11 -0.740871319077E+03 0.87309E-04 -0.28668E-03 5888 0.132E-01 0.527E-02
DAV: 12 -0.740871316359E+03 0.27180E-05 -0.35512E-04 5952 0.504E-02 0.302E-02
DAV: 13 -0.740871318337E+03 -0.19778E-05 -0.68717E-05 5968 0.188E-02
4234 T= 353. E= -.73598947E+03 F= -.74087132E+03 E0= -.74087973E+03 EK= 0.48818E+01 SP= 0.00E+00 SK= 0.00E+00
4235 T= 372. E= -.73630805E+03 F= -.74144879E+03 E0= -.74144879E+03 EK= 0.51407E+01 SP= 0.00E+00 SK= 0.00E+00
4236 T= 379. E= -.73603567E+03 F= -.74128290E+03 E0= -.74128290E+03 EK= 0.52472E+01 SP= 0.00E+00 SK= 0.00E+00
4237 T= 371. E= -.73626058E+03 F= -.74139572E+03 E0= -.74139572E+03 EK= 0.51351E+01 SP= 0.00E+00 SK= 0.00E+00
4238 T= 389. E= -.73635821E+03 F= -.74174066E+03 E0= -.74174066E+03 EK= 0.53824E+01 SP= 0.00E+00 SK= 0.00E+00
4239 T= 383. E= -.73637213E+03 F= -.74167601E+03 E0= -.74167601E+03 EK= 0.53039E+01 SP= 0.00E+00 SK= 0.00E+00
4240 T= 358. E= -.73648169E+03 F= -.74143748E+03 E0= -.74143748E+03 EK= 0.49558E+01 SP= 0.00E+00 SK= 0.00E+00
4241 T= 365. E= -.73643261E+03 F= -.74148047E+03 E0= -.74148047E+03 EK= 0.50479E+01 SP= 0.00E+00 SK= 0.00E+00
4242 T= 368. E= -.73618363E+03 F= -.74127590E+03 E0= -.74127590E+03 EK= 0.50923E+01 SP= 0.00E+00 SK= 0.00E+00
4243 T= 395. E= -.73611033E+03 F= -.74157359E+03 E0= -.74157359E+03 EK= 0.54633E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.727833298010E+03 0.13038E+02 -0.44048E+03 5120 0.140E+02
DAV: 2 -0.744509826875E+03 -0.16677E+02 -0.16670E+02 6016 0.239E+01
DAV: 3 -0.744662433081E+03 -0.15261E+00 -0.15258E+00 6016 0.244E+00
DAV: 4 -0.744666154057E+03 -0.37210E-02 -0.37206E-02 6048 0.325E-01 0.118E+01
DAV: 5 -0.741721583906E+03 0.29446E+01 -0.37534E+00 6080 0.591E+00 0.630E+00
DAV: 6 -0.741195838608E+03 0.52575E+00 -0.42344E+00 5984 0.533E+00 0.205E+00
DAV: 7 -0.741233529715E+03 -0.37691E-01 -0.92167E-01 5920 0.204E+00 0.174E+00
DAV: 8 -0.741227858819E+03 0.56709E-02 -0.11490E-01 5776 0.650E-01 0.102E+00
DAV: 9 -0.741228256614E+03 -0.39780E-03 -0.30462E-02 6032 0.521E-01 0.504E-01
DAV: 10 -0.741225686035E+03 0.25706E-02 -0.10234E-02 6000 0.276E-01 0.173E-01
DAV: 11 -0.741225522138E+03 0.16390E-03 -0.61841E-03 6000 0.199E-01 0.761E-02
DAV: 12 -0.741225526531E+03 -0.43935E-05 -0.10380E-03 5904 0.804E-02 0.429E-02
DAV: 13 -0.741225537535E+03 -0.11004E-04 -0.17281E-04 5888 0.291E-02 0.249E-02
DAV: 14 -0.741225535025E+03 0.25101E-05 -0.66823E-05 5456 0.195E-02
4244 T= 403. E= -.73564934E+03 F= -.74122554E+03 E0= -.74123797E+03 EK= 0.55762E+01 SP= 0.00E+00 SK= 0.00E+00
4245 T= 400. E= -.73612659E+03 F= -.74165511E+03 E0= -.74165511E+03 EK= 0.55285E+01 SP= 0.00E+00 SK= 0.00E+00
4246 T= 421. E= -.73619925E+03 F= -.74202289E+03 E0= -.74202289E+03 EK= 0.58236E+01 SP= 0.00E+00 SK= 0.00E+00
4247 T= 425. E= -.73580523E+03 F= -.74168384E+03 E0= -.74168384E+03 EK= 0.58786E+01 SP= 0.00E+00 SK= 0.00E+00
4248 T= 479. E= -.73542277E+03 F= -.74205228E+03 E0= -.74205228E+03 EK= 0.66295E+01 SP= 0.00E+00 SK= 0.00E+00
4249 T= 475. E= -.73571895E+03 F= -.74228775E+03 E0= -.74228775E+03 EK= 0.65688E+01 SP= 0.00E+00 SK= 0.00E+00
4250 T= 422. E= -.73606450E+03 F= -.74189818E+03 E0= -.74189818E+03 EK= 0.58337E+01 SP= 0.00E+00 SK= 0.00E+00
4251 T= 418. E= -.73615365E+03 F= -.74193474E+03 E0= -.74193474E+03 EK= 0.57811E+01 SP= 0.00E+00 SK= 0.00E+00
4252 T= 396. E= -.73627829E+03 F= -.74176101E+03 E0= -.74176101E+03 EK= 0.54827E+01 SP= 0.00E+00 SK= 0.00E+00
4253 T= 403. E= -.73626577E+03 F= -.74184347E+03 E0= -.74184347E+03 EK= 0.55777E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725071074283E+03 0.16154E+02 -0.52184E+03 5120 0.152E+02
DAV: 2 -0.744561948325E+03 -0.19491E+02 -0.19483E+02 6016 0.258E+01
DAV: 3 -0.744741790944E+03 -0.17984E+00 -0.17981E+00 6016 0.263E+00
DAV: 4 -0.744746274819E+03 -0.44839E-02 -0.44833E-02 6016 0.355E-01 0.122E+01
DAV: 5 -0.741704954199E+03 0.30413E+01 -0.40993E+00 5936 0.577E+00 0.638E+00
DAV: 6 -0.741103329022E+03 0.60163E+00 -0.38412E+00 5984 0.504E+00 0.207E+00
DAV: 7 -0.741134569741E+03 -0.31241E-01 -0.79592E-01 6016 0.206E+00 0.160E+00
DAV: 8 -0.741131666292E+03 0.29034E-02 -0.79483E-02 5904 0.642E-01 0.718E-01
DAV: 9 -0.741128154497E+03 0.35118E-02 -0.17180E-02 6016 0.303E-01 0.330E-01
DAV: 10 -0.741127705860E+03 0.44864E-03 -0.51656E-03 6064 0.193E-01 0.123E-01
DAV: 11 -0.741127561932E+03 0.14393E-03 -0.32069E-03 5936 0.144E-01 0.704E-02
DAV: 12 -0.741127539800E+03 0.22132E-04 -0.85065E-04 5904 0.596E-02 0.464E-02
DAV: 13 -0.741127526908E+03 0.12892E-04 -0.12655E-04 6080 0.284E-02 0.186E-02
DAV: 14 -0.741127520393E+03 0.65151E-05 -0.32255E-05 4848 0.209E-02
4254 T= 418. E= -.73534639E+03 F= -.74112752E+03 E0= -.74113601E+03 EK= 0.57811E+01 SP= 0.00E+00 SK= 0.00E+00
4255 T= 426. E= -.73596653E+03 F= -.74186352E+03 E0= -.74186352E+03 EK= 0.58970E+01 SP= 0.00E+00 SK= 0.00E+00
4256 T= 421. E= -.73596480E+03 F= -.74178876E+03 E0= -.74178876E+03 EK= 0.58240E+01 SP= 0.00E+00 SK= 0.00E+00
4257 T= 441. E= -.73593848E+03 F= -.74203441E+03 E0= -.74203441E+03 EK= 0.60959E+01 SP= 0.00E+00 SK= 0.00E+00
4258 T= 451. E= -.73570835E+03 F= -.74195254E+03 E0= -.74195254E+03 EK= 0.62442E+01 SP= 0.00E+00 SK= 0.00E+00
4259 T= 433. E= -.73574208E+03 F= -.74172901E+03 E0= -.74172901E+03 EK= 0.59869E+01 SP= 0.00E+00 SK= 0.00E+00
4260 T= 396. E= -.73593878E+03 F= -.74141108E+03 E0= -.74141108E+03 EK= 0.54723E+01 SP= 0.00E+00 SK= 0.00E+00
4261 T= 386. E= -.73604146E+03 F= -.74138279E+03 E0= -.74138279E+03 EK= 0.53413E+01 SP= 0.00E+00 SK= 0.00E+00
4262 T= 396. E= -.73597326E+03 F= -.74145605E+03 E0= -.74145605E+03 EK= 0.54828E+01 SP= 0.00E+00 SK= 0.00E+00
4263 T= 408. E= -.73598382E+03 F= -.74162528E+03 E0= -.74162528E+03 EK= 0.56415E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.724032260904E+03 0.17095E+02 -0.54184E+03 5120 0.155E+02
DAV: 2 -0.744637748260E+03 -0.20605E+02 -0.20597E+02 6016 0.265E+01
DAV: 3 -0.744828189709E+03 -0.19044E+00 -0.19041E+00 6016 0.270E+00
DAV: 4 -0.744832805320E+03 -0.46156E-02 -0.46151E-02 6016 0.364E-01 0.123E+01
DAV: 5 -0.741707397277E+03 0.31254E+01 -0.39724E+00 6080 0.586E+00 0.637E+00
DAV: 6 -0.741111520931E+03 0.59588E+00 -0.41471E+00 5936 0.519E+00 0.206E+00
DAV: 7 -0.741144591601E+03 -0.33071E-01 -0.84313E-01 5984 0.216E+00 0.165E+00
DAV: 8 -0.741142298410E+03 0.22932E-02 -0.85949E-02 5904 0.662E-01 0.791E-01
DAV: 9 -0.741140247977E+03 0.20504E-02 -0.27085E-02 5904 0.316E-01 0.385E-01
DAV: 10 -0.741139163946E+03 0.10840E-02 -0.12321E-02 5792 0.180E-01 0.169E-01
DAV: 11 -0.741138896250E+03 0.26770E-03 -0.39837E-03 6096 0.149E-01 0.690E-02
DAV: 12 -0.741138922930E+03 -0.26680E-04 -0.11349E-03 5760 0.722E-02 0.485E-02
DAV: 13 -0.741138912600E+03 0.10330E-04 -0.10215E-04 6016 0.231E-02 0.279E-02
DAV: 14 -0.741138912287E+03 0.31236E-06 -0.78636E-05 6016 0.202E-02
4264 T= 407. E= -.73551614E+03 F= -.74113891E+03 E0= -.74115155E+03 EK= 0.56228E+01 SP= 0.00E+00 SK= 0.00E+00
4265 T= 402. E= -.73591792E+03 F= -.74148251E+03 E0= -.74148251E+03 EK= 0.55646E+01 SP= 0.00E+00 SK= 0.00E+00
4266 T= 408. E= -.73605042E+03 F= -.74168658E+03 E0= -.74168658E+03 EK= 0.56362E+01 SP= 0.00E+00 SK= 0.00E+00
4267 T= 396. E= -.73602150E+03 F= -.74149200E+03 E0= -.74149200E+03 EK= 0.54705E+01 SP= 0.00E+00 SK= 0.00E+00
4268 T= 374. E= -.73624682E+03 F= -.74142421E+03 E0= -.74142421E+03 EK= 0.51774E+01 SP= 0.00E+00 SK= 0.00E+00
4269 T= 355. E= -.73631646E+03 F= -.74122010E+03 E0= -.74122010E+03 EK= 0.49036E+01 SP= 0.00E+00 SK= 0.00E+00
4270 T= 349. E= -.73629923E+03 F= -.74112835E+03 E0= -.74112835E+03 EK= 0.48291E+01 SP= 0.00E+00 SK= 0.00E+00
4271 T= 383. E= -.73591914E+03 F= -.74121191E+03 E0= -.74121191E+03 EK= 0.52928E+01 SP= 0.00E+00 SK= 0.00E+00
4272 T= 391. E= -.73575841E+03 F= -.74116738E+03 E0= -.74116738E+03 EK= 0.54090E+01 SP= 0.00E+00 SK= 0.00E+00
4273 T= 420. E= -.73588452E+03 F= -.74169958E+03 E0= -.74169958E+03 EK= 0.58151E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.725284792950E+03 0.15854E+02 -0.49365E+03 5120 0.148E+02
DAV: 2 -0.744222017024E+03 -0.18937E+02 -0.18930E+02 6016 0.253E+01
DAV: 3 -0.744403605461E+03 -0.18159E+00 -0.18156E+00 6016 0.263E+00
DAV: 4 -0.744408024404E+03 -0.44189E-02 -0.44186E-02 6112 0.353E-01 0.118E+01
DAV: 5 -0.741802841076E+03 0.26052E+01 -0.30800E+00 6016 0.506E+00 0.623E+00
DAV: 6 -0.741305399890E+03 0.49744E+00 -0.34933E+00 5984 0.458E+00 0.181E+00
DAV: 7 -0.741333197969E+03 -0.27798E-01 -0.64663E-01 5872 0.190E+00 0.141E+00
DAV: 8 -0.741336035318E+03 -0.28373E-02 -0.68860E-02 5920 0.596E-01 0.576E-01
DAV: 9 -0.741333072250E+03 0.29631E-02 -0.11063E-02 5888 0.251E-01 0.262E-01
DAV: 10 -0.741332982972E+03 0.89278E-04 -0.30587E-03 6016 0.159E-01 0.716E-02
DAV: 11 -0.741333026861E+03 -0.43889E-04 -0.13939E-03 5984 0.852E-02 0.495E-02
DAV: 12 -0.741333017863E+03 0.89985E-05 -0.13771E-04 5936 0.258E-02 0.301E-02
DAV: 13 -0.741333017288E+03 0.57436E-06 -0.61439E-05 5504 0.207E-02
4274 T= 446. E= -.73515900E+03 F= -.74133302E+03 E0= -.74133701E+03 EK= 0.61740E+01 SP= 0.00E+00 SK= 0.00E+00
4275 T= 442. E= -.73582218E+03 F= -.74194012E+03 E0= -.74194012E+03 EK= 0.61179E+01 SP= 0.00E+00 SK= 0.00E+00
4276 T= 432. E= -.73609035E+03 F= -.74206534E+03 E0= -.74206534E+03 EK= 0.59750E+01 SP= 0.00E+00 SK= 0.00E+00
4277 T= 411. E= -.73596714E+03 F= -.74165302E+03 E0= -.74165302E+03 EK= 0.56859E+01 SP= 0.00E+00 SK= 0.00E+00
4278 T= 399. E= -.73587517E+03 F= -.74138743E+03 E0= -.74138743E+03 EK= 0.55123E+01 SP= 0.00E+00 SK= 0.00E+00
4279 T= 417. E= -.73570234E+03 F= -.74147481E+03 E0= -.74147481E+03 EK= 0.57725E+01 SP= 0.00E+00 SK= 0.00E+00
4280 T= 401. E= -.73589176E+03 F= -.74144139E+03 E0= -.74144139E+03 EK= 0.55496E+01 SP= 0.00E+00 SK= 0.00E+00
4281 T= 375. E= -.73632634E+03 F= -.74150701E+03 E0= -.74150701E+03 EK= 0.51807E+01 SP= 0.00E+00 SK= 0.00E+00
4282 T= 360. E= -.73664432E+03 F= -.74161781E+03 E0= -.74161781E+03 EK= 0.49735E+01 SP= 0.00E+00 SK= 0.00E+00
4283 T= 362. E= -.73683845E+03 F= -.74184909E+03 E0= -.74184909E+03 EK= 0.50106E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726277642126E+03 0.15055E+02 -0.49341E+03 5120 0.148E+02
DAV: 2 -0.744436574602E+03 -0.18159E+02 -0.18152E+02 6016 0.248E+01
DAV: 3 -0.744604530528E+03 -0.16796E+00 -0.16793E+00 6016 0.255E+00
DAV: 4 -0.744608663400E+03 -0.41329E-02 -0.41325E-02 6016 0.342E-01 0.118E+01
DAV: 5 -0.741813913683E+03 0.27947E+01 -0.32046E+00 6080 0.535E+00 0.635E+00
DAV: 6 -0.741227651136E+03 0.58626E+00 -0.39174E+00 5952 0.522E+00 0.182E+00
DAV: 7 -0.741268818571E+03 -0.41167E-01 -0.83123E-01 5936 0.206E+00 0.151E+00
DAV: 8 -0.741265333509E+03 0.34851E-02 -0.68436E-02 5952 0.566E-01 0.788E-01
DAV: 9 -0.741259731530E+03 0.56020E-02 -0.19227E-02 5872 0.342E-01 0.368E-01
DAV: 10 -0.741259939575E+03 -0.20805E-03 -0.13810E-02 6112 0.264E-01 0.270E-01
DAV: 11 -0.741259034179E+03 0.90540E-03 -0.92909E-03 5888 0.133E-01 0.948E-02
DAV: 12 -0.741259021184E+03 0.12995E-04 -0.84609E-04 5904 0.780E-02 0.534E-02
DAV: 13 -0.741258997563E+03 0.23621E-04 -0.25260E-04 6608 0.469E-02 0.296E-02
DAV: 14 -0.741259001358E+03 -0.37946E-05 -0.14548E-04 5952 0.299E-02 0.298E-02
DAV: 15 -0.741258987551E+03 0.13807E-04 -0.40783E-05 4176 0.182E-02 0.838E-03
DAV: 16 -0.741258988181E+03 -0.62955E-06 -0.23139E-05 3712 0.108E-02
4284 T= 363. E= -.73623533E+03 F= -.74125899E+03 E0= -.74126749E+03 EK= 0.50237E+01 SP= 0.00E+00 SK= 0.00E+00
4285 T= 388. E= -.73654338E+03 F= -.74191537E+03 E0= -.74191537E+03 EK= 0.53720E+01 SP= 0.00E+00 SK= 0.00E+00
4286 T= 428. E= -.73634376E+03 F= -.74225917E+03 E0= -.74225917E+03 EK= 0.59154E+01 SP= 0.00E+00 SK= 0.00E+00
4287 T= 417. E= -.73657154E+03 F= -.74233980E+03 E0= -.74233980E+03 EK= 0.57683E+01 SP= 0.00E+00 SK= 0.00E+00
4288 T= 408. E= -.73670543E+03 F= -.74234307E+03 E0= -.74234307E+03 EK= 0.56376E+01 SP= 0.00E+00 SK= 0.00E+00
4289 T= 396. E= -.73689870E+03 F= -.74237663E+03 E0= -.74237663E+03 EK= 0.54779E+01 SP= 0.00E+00 SK= 0.00E+00
4290 T= 375. E= -.73708426E+03 F= -.74226837E+03 E0= -.74226837E+03 EK= 0.51841E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.731338698300E+03 0.99203E+01 -0.34798E+03 5120 0.125E+02
DAV: 2 -0.743339920686E+03 -0.12001E+02 -0.11997E+02 6016 0.203E+01
DAV: 3 -0.743450270072E+03 -0.11035E+00 -0.11034E+00 6000 0.205E+00
DAV: 4 -0.743453047271E+03 -0.27772E-02 -0.27770E-02 6080 0.279E-01 0.107E+01
DAV: 5 -0.741258581549E+03 0.21945E+01 -0.26337E+00 5904 0.477E+00 0.569E+00
DAV: 6 -0.740853856255E+03 0.40473E+00 -0.31186E+00 5936 0.444E+00 0.163E+00
DAV: 7 -0.740886734062E+03 -0.32878E-01 -0.62421E-01 5904 0.183E+00 0.140E+00
DAV: 8 -0.740888045939E+03 -0.13119E-02 -0.64309E-02 5952 0.544E-01 0.698E-01
DAV: 9 -0.740887195811E+03 0.85013E-03 -0.37052E-02 5808 0.331E-01 0.402E-01
DAV: 10 -0.740884900620E+03 0.22952E-02 -0.10109E-02 5904 0.218E-01 0.144E-01
DAV: 11 -0.740884901116E+03 -0.49557E-06 -0.28568E-03 6016 0.143E-01 0.588E-02
DAV: 12 -0.740884928576E+03 -0.27460E-04 -0.58409E-04 6016 0.543E-02 0.425E-02
DAV: 13 -0.740884921864E+03 0.67114E-05 -0.61639E-05 5904 0.172E-02
4291 T= 364. E= -.73585185E+03 F= -.74088492E+03 E0= -.74089359E+03 EK= 0.50331E+01 SP= 0.00E+00 SK= 0.00E+00
4292 T= 365. E= -.73661574E+03 F= -.74166999E+03 E0= -.74166999E+03 EK= 0.50542E+01 SP= 0.00E+00 SK= 0.00E+00
4293 T= 363. E= -.73674397E+03 F= -.74176950E+03 E0= -.74176950E+03 EK= 0.50255E+01 SP= 0.00E+00 SK= 0.00E+00
4294 T= 363. E= -.73681892E+03 F= -.74184208E+03 E0= -.74184208E+03 EK= 0.50232E+01 SP= 0.00E+00 SK= 0.00E+00
4295 T= 363. E= -.73697151E+03 F= -.74198726E+03 E0= -.74198726E+03 EK= 0.50157E+01 SP= 0.00E+00 SK= 0.00E+00
4296 T= 375. E= -.73702855E+03 F= -.74221190E+03 E0= -.74221190E+03 EK= 0.51833E+01 SP= 0.00E+00 SK= 0.00E+00
4297 T= 402. E= -.73679503E+03 F= -.74235975E+03 E0= -.74235975E+03 EK= 0.55647E+01 SP= 0.00E+00 SK= 0.00E+00
4298 T= 408. E= -.73689588E+03 F= -.74253833E+03 E0= -.74253833E+03 EK= 0.56425E+01 SP= 0.00E+00 SK= 0.00E+00
4299 T= 420. E= -.73719577E+03 F= -.74300482E+03 E0= -.74300482E+03 EK= 0.58090E+01 SP= 0.00E+00 SK= 0.00E+00
4300 T= 451. E= -.73721176E+03 F= -.74345161E+03 E0= -.74345161E+03 EK= 0.62398E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.726484775409E+03 0.14400E+02 -0.47148E+03 5120 0.145E+02
DAV: 2 -0.744548749688E+03 -0.18064E+02 -0.18055E+02 6016 0.248E+01
DAV: 3 -0.744715667049E+03 -0.16692E+00 -0.16688E+00 6000 0.254E+00
DAV: 4 -0.744719839449E+03 -0.41724E-02 -0.41717E-02 6016 0.340E-01 0.118E+01
DAV: 5 -0.742205305801E+03 0.25145E+01 -0.29322E+00 6032 0.510E+00 0.632E+00
DAV: 6 -0.741723158108E+03 0.48215E+00 -0.38173E+00 5952 0.491E+00 0.175E+00
DAV: 7 -0.741765439975E+03 -0.42282E-01 -0.75936E-01 5856 0.202E+00 0.151E+00
DAV: 8 -0.741767550160E+03 -0.21102E-02 -0.67492E-02 5920 0.549E-01 0.840E-01
DAV: 9 -0.741768044515E+03 -0.49436E-03 -0.23464E-02 6000 0.363E-01 0.396E-01
DAV: 10 -0.741765854437E+03 0.21901E-02 -0.13424E-02 5872 0.331E-01 0.102E-01
DAV: 11 -0.741766001133E+03 -0.14670E-03 -0.38661E-03 5968 0.141E-01 0.788E-02
DAV: 12 -0.741765998620E+03 0.25128E-05 -0.47749E-04 5920 0.436E-02 0.468E-02
DAV: 13 -0.741765991427E+03 0.71932E-05 -0.86319E-05 6016 0.232E-02
4301 T= 439. E= -.73569529E+03 F= -.74176599E+03 E0= -.74177500E+03 EK= 0.60707E+01 SP= 0.00E+00 SK= 0.00E+00
4302 T= 399. E= -.73779306E+03 F= -.74331541E+03 E0= -.74331541E+03 EK= 0.55224E+01 SP= 0.00E+00 SK= 0.00E+00
4303 T= 389. E= -.73792210E+03 F= -.74330336E+03 E0= -.74330336E+03 EK= 0.53813E+01 SP= 0.00E+00 SK= 0.00E+00
4304 T= 388. E= -.73799728E+03 F= -.74336597E+03 E0= -.74336597E+03 EK= 0.53687E+01 SP= 0.00E+00 SK= 0.00E+00
4305 T= 403. E= -.73783642E+03 F= -.74341200E+03 E0= -.74341200E+03 EK= 0.55756E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.737515102286E+03 0.42509E+01 -0.19518E+03 5120 0.933E+01
DAV: 2 -0.743216995100E+03 -0.57019E+01 -0.57006E+01 6016 0.141E+01
DAV: 3 -0.743272456715E+03 -0.55462E-01 -0.55456E-01 5984 0.143E+00
DAV: 4 -0.743273944676E+03 -0.14880E-02 -0.14879E-02 6016 0.199E-01 0.806E+00
DAV: 5 -0.742084654896E+03 0.11893E+01 -0.13156E+00 6080 0.367E+00 0.440E+00
DAV: 6 -0.741849669891E+03 0.23499E+00 -0.20642E+00 5936 0.386E+00 0.120E+00
DAV: 7 -0.741870230429E+03 -0.20561E-01 -0.44836E-01 5904 0.145E+00 0.118E+00
DAV: 8 -0.741867747804E+03 0.24826E-02 -0.31583E-02 5920 0.378E-01 0.732E-01
DAV: 9 -0.741866947202E+03 0.80060E-03 -0.10393E-02 5888 0.245E-01 0.377E-01
DAV: 10 -0.741866491884E+03 0.45532E-03 -0.81465E-03 5920 0.163E-01 0.148E-01
DAV: 11 -0.741866202953E+03 0.28893E-03 -0.37233E-03 5824 0.141E-01 0.677E-02
DAV: 12 -0.741866192539E+03 0.10414E-04 -0.85677E-04 6000 0.814E-02 0.332E-02
DAV: 13 -0.741866192690E+03 -0.15103E-06 -0.20476E-04 5888 0.324E-02 0.195E-02
DAV: 14 -0.741866191422E+03 0.12682E-05 -0.44023E-05 5104 0.150E-02
4306 T= 400. E= -.73633609E+03 F= -.74186619E+03 E0= -.74187485E+03 EK= 0.55301E+01 SP= 0.00E+00 SK= 0.00E+00
4307 T= 396. E= -.73797292E+03 F= -.74345191E+03 E0= -.74345191E+03 EK= 0.54790E+01 SP= 0.00E+00 SK= 0.00E+00
4308 T= 405. E= -.73776039E+03 F= -.74336277E+03 E0= -.74336277E+03 EK= 0.56024E+01 SP= 0.00E+00 SK= 0.00E+00
4309 T= 425. E= -.73780369E+03 F= -.74368121E+03 E0= -.74368121E+03 EK= 0.58775E+01 SP= 0.00E+00 SK= 0.00E+00
4310 T= 440. E= -.73797040E+03 F= -.74405817E+03 E0= -.74405817E+03 EK= 0.60878E+01 SP= 0.00E+00 SK= 0.00E+00
4311 T= 443. E= -.73798183E+03 F= -.74411509E+03 E0= -.74411509E+03 EK= 0.61333E+01 SP= 0.00E+00 SK= 0.00E+00
4312 T= 420. E= -.73794179E+03 F= -.74374410E+03 E0= -.74374410E+03 EK= 0.58023E+01 SP= 0.00E+00 SK= 0.00E+00
4313 T= 398. E= -.73793444E+03 F= -.74344064E+03 E0= -.74344064E+03 EK= 0.55062E+01 SP= 0.00E+00 SK= 0.00E+00
4314 T= 411. E= -.73755767E+03 F= -.74324626E+03 E0= -.74324626E+03 EK= 0.56886E+01 SP= 0.00E+00 SK= 0.00E+00
4315 T= 419. E= -.73750504E+03 F= -.74329596E+03 E0= -.74329596E+03 EK= 0.57909E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.723212167313E+03 0.18654E+02 -0.54257E+03 5120 0.155E+02
DAV: 2 -0.745140494900E+03 -0.21928E+02 -0.21917E+02 6016 0.274E+01
DAV: 3 -0.745352046163E+03 -0.21155E+00 -0.21151E+00 6016 0.284E+00
DAV: 4 -0.745357164635E+03 -0.51185E-02 -0.51178E-02 6032 0.381E-01 0.123E+01
DAV: 5 -0.742290225799E+03 0.30669E+01 -0.35096E+00 6128 0.553E+00 0.653E+00
DAV: 6 -0.741663625748E+03 0.62660E+00 -0.41721E+00 5968 0.501E+00 0.190E+00
DAV: 7 -0.741698322817E+03 -0.34697E-01 -0.80842E-01 5952 0.219E+00 0.153E+00
DAV: 8 -0.741699314322E+03 -0.99151E-03 -0.74653E-02 5952 0.617E-01 0.763E-01
DAV: 9 -0.741696449176E+03 0.28651E-02 -0.17934E-02 5968 0.350E-01 0.382E-01
DAV: 10 -0.741694953346E+03 0.14958E-02 -0.54417E-03 6224 0.279E-01 0.125E-01
DAV: 11 -0.741695015400E+03 -0.62054E-04 -0.44765E-03 5952 0.160E-01 0.743E-02
DAV: 12 -0.741695008667E+03 0.67339E-05 -0.37611E-04 6016 0.412E-02 0.533E-02
DAV: 13 -0.741694977006E+03 0.31661E-04 -0.10887E-04 5920 0.295E-02 0.231E-02
DAV: 14 -0.741694974108E+03 0.28975E-05 -0.50553E-05 6016 0.244E-02
4316 T= 405. E= -.73608793E+03 F= -.74169497E+03 E0= -.74169888E+03 EK= 0.56070E+01 SP= 0.00E+00 SK= 0.00E+00
4317 T= 405. E= -.73756546E+03 F= -.74316099E+03 E0= -.74316099E+03 EK= 0.55955E+01 SP= 0.00E+00 SK= 0.00E+00
4318 T= 408. E= -.73739728E+03 F= -.74304360E+03 E0= -.74304360E+03 EK= 0.56463E+01 SP= 0.00E+00 SK= 0.00E+00
4319 T= 405. E= -.73733603E+03 F= -.74293249E+03 E0= -.74293249E+03 EK= 0.55965E+01 SP= 0.00E+00 SK= 0.00E+00
4320 T= 386. E= -.73750608E+03 F= -.74283891E+03 E0= -.74283891E+03 EK= 0.53328E+01 SP= 0.00E+00 SK= 0.00E+00
4321 T= 374. E= -.73766986E+03 F= -.74283819E+03 E0= -.74283819E+03 EK= 0.51683E+01 SP= 0.00E+00 SK= 0.00E+00
4322 T= 371. E= -.73780980E+03 F= -.74293820E+03 E0= -.74293820E+03 EK= 0.51284E+01 SP= 0.00E+00 SK= 0.00E+00
4323 T= 392. E= -.73762968E+03 F= -.74304788E+03 E0= -.74304788E+03 EK= 0.54182E+01 SP= 0.00E+00 SK= 0.00E+00
4324 T= 401. E= -.73768780E+03 F= -.74322785E+03 E0= -.74322785E+03 EK= 0.55401E+01 SP= 0.00E+00 SK= 0.00E+00
4325 T= 412. E= -.73782195E+03 F= -.74351692E+03 E0= -.74351692E+03 EK= 0.56950E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728845150227E+03 0.12850E+02 -0.45255E+03 5120 0.142E+02
DAV: 2 -0.744874538566E+03 -0.16029E+02 -0.16024E+02 6016 0.234E+01
DAV: 3 -0.745020710150E+03 -0.14617E+00 -0.14615E+00 6016 0.236E+00
DAV: 4 -0.745024404934E+03 -0.36948E-02 -0.36943E-02 6016 0.319E-01 0.113E+01
DAV: 5 -0.742451903672E+03 0.25725E+01 -0.28671E+00 6160 0.505E+00 0.603E+00
DAV: 6 -0.741909121291E+03 0.54278E+00 -0.37935E+00 6016 0.485E+00 0.156E+00
DAV: 7 -0.741946800267E+03 -0.37679E-01 -0.70911E-01 5904 0.195E+00 0.136E+00
DAV: 8 -0.741947633591E+03 -0.83332E-03 -0.54947E-02 5936 0.496E-01 0.730E-01
DAV: 9 -0.741946891166E+03 0.74243E-03 -0.11870E-02 6016 0.310E-01 0.367E-01
DAV: 10 -0.741945644198E+03 0.12470E-02 -0.58815E-03 6256 0.261E-01 0.940E-02
DAV: 11 -0.741945722365E+03 -0.78167E-04 -0.25740E-03 6032 0.119E-01 0.469E-02
DAV: 12 -0.741945731476E+03 -0.91106E-05 -0.22960E-04 6000 0.327E-02 0.302E-02
DAV: 13 -0.741945729652E+03 0.18234E-05 -0.62238E-05 5520 0.214E-02
4326 T= 410. E= -.73627391E+03 F= -.74194573E+03 E0= -.74194969E+03 EK= 0.56718E+01 SP= 0.00E+00 SK= 0.00E+00
4327 T= 429. E= -.73786239E+03 F= -.74380015E+03 E0= -.74380015E+03 EK= 0.59378E+01 SP= 0.00E+00 SK= 0.00E+00
4328 T= 423. E= -.73772360E+03 F= -.74357575E+03 E0= -.74357575E+03 EK= 0.58521E+01 SP= 0.00E+00 SK= 0.00E+00
4329 T= 379. E= -.73780567E+03 F= -.74304555E+03 E0= -.74304555E+03 EK= 0.52399E+01 SP= 0.00E+00 SK= 0.00E+00
4330 T= 357. E= -.73790887E+03 F= -.74284051E+03 E0= -.74284051E+03 EK= 0.49316E+01 SP= 0.00E+00 SK= 0.00E+00
4331 T= 352. E= -.73798432E+03 F= -.74285521E+03 E0= -.74285521E+03 EK= 0.48709E+01 SP= 0.00E+00 SK= 0.00E+00
4332 T= 369. E= -.73801334E+03 F= -.74311408E+03 E0= -.74311408E+03 EK= 0.51007E+01 SP= 0.00E+00 SK= 0.00E+00
4333 T= 381. E= -.73804891E+03 F= -.74332192E+03 E0= -.74332192E+03 EK= 0.52730E+01 SP= 0.00E+00 SK= 0.00E+00
4334 T= 396. E= -.73801264E+03 F= -.74348689E+03 E0= -.74348689E+03 EK= 0.54742E+01 SP= 0.00E+00 SK= 0.00E+00
4335 T= 403. E= -.73804725E+03 F= -.74361729E+03 E0= -.74361729E+03 EK= 0.55700E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729560192721E+03 0.12386E+02 -0.43120E+03 5120 0.139E+02
DAV: 2 -0.744563070437E+03 -0.15003E+02 -0.14998E+02 6016 0.226E+01
DAV: 3 -0.744701930181E+03 -0.13886E+00 -0.13884E+00 6016 0.228E+00
DAV: 4 -0.744705299374E+03 -0.33692E-02 -0.33689E-02 6048 0.310E-01 0.108E+01
DAV: 5 -0.742194355068E+03 0.25109E+01 -0.29194E+00 6304 0.547E+00 0.573E+00
DAV: 6 -0.741676242637E+03 0.51811E+00 -0.37006E+00 6000 0.501E+00 0.172E+00
DAV: 7 -0.741710133934E+03 -0.33891E-01 -0.72466E-01 5904 0.202E+00 0.135E+00
DAV: 8 -0.741708548722E+03 0.15852E-02 -0.69734E-02 6000 0.575E-01 0.681E-01
DAV: 9 -0.741707482787E+03 0.10659E-02 -0.13501E-02 6000 0.342E-01 0.359E-01
DAV: 10 -0.741706211838E+03 0.12709E-02 -0.57398E-03 6064 0.253E-01 0.894E-02
DAV: 11 -0.741706253119E+03 -0.41281E-04 -0.24317E-03 5888 0.121E-01 0.466E-02
DAV: 12 -0.741706260195E+03 -0.70760E-05 -0.24919E-04 6144 0.342E-02 0.327E-02
DAV: 13 -0.741706256392E+03 0.38030E-05 -0.72747E-05 5984 0.232E-02
4336 T= 391. E= -.73629829E+03 F= -.74170626E+03 E0= -.74171013E+03 EK= 0.54080E+01 SP= 0.00E+00 SK= 0.00E+00
4337 T= 378. E= -.73833875E+03 F= -.74356610E+03 E0= -.74356610E+03 EK= 0.52273E+01 SP= 0.00E+00 SK= 0.00E+00
4338 T= 349. E= -.73846100E+03 F= -.74329262E+03 E0= -.74329262E+03 EK= 0.48316E+01 SP= 0.00E+00 SK= 0.00E+00
4339 T= 319. E= -.73869862E+03 F= -.74311399E+03 E0= -.74311399E+03 EK= 0.44154E+01 SP= 0.00E+00 SK= 0.00E+00
4340 T= 320. E= -.73891054E+03 F= -.74333110E+03 E0= -.74333110E+03 EK= 0.44206E+01 SP= 0.00E+00 SK= 0.00E+00
4341 T= 342. E= -.73887637E+03 F= -.74361226E+03 E0= -.74361226E+03 EK= 0.47359E+01 SP= 0.00E+00 SK= 0.00E+00
4342 T= 381. E= -.73866603E+03 F= -.74393496E+03 E0= -.74393496E+03 EK= 0.52689E+01 SP= 0.00E+00 SK= 0.00E+00
4343 T= 402. E= -.73860792E+03 F= -.74416805E+03 E0= -.74416805E+03 EK= 0.55601E+01 SP= 0.00E+00 SK= 0.00E+00
4344 T= 416. E= -.73845823E+03 F= -.74420992E+03 E0= -.74420992E+03 EK= 0.57517E+01 SP= 0.00E+00 SK= 0.00E+00
4345 T= 433. E= -.73840785E+03 F= -.74439171E+03 E0= -.74439171E+03 EK= 0.59839E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.729726988888E+03 0.11979E+02 -0.44170E+03 5120 0.140E+02
DAV: 2 -0.745290858889E+03 -0.15564E+02 -0.15559E+02 6000 0.231E+01
DAV: 3 -0.745437602464E+03 -0.14674E+00 -0.14673E+00 6032 0.235E+00
DAV: 4 -0.745441241135E+03 -0.36387E-02 -0.36384E-02 6016 0.319E-01 0.109E+01
DAV: 5 -0.742982663178E+03 0.24586E+01 -0.27603E+00 6000 0.506E+00 0.581E+00
DAV: 6 -0.742437079593E+03 0.54558E+00 -0.33701E+00 5952 0.470E+00 0.168E+00
DAV: 7 -0.742469694677E+03 -0.32615E-01 -0.64752E-01 5888 0.186E+00 0.134E+00
DAV: 8 -0.742468378205E+03 0.13165E-02 -0.57923E-02 6016 0.534E-01 0.667E-01
DAV: 9 -0.742466612263E+03 0.17659E-02 -0.11038E-02 5968 0.269E-01 0.317E-01
DAV: 10 -0.742465936374E+03 0.67589E-03 -0.37128E-03 6128 0.201E-01 0.790E-02
DAV: 11 -0.742465989828E+03 -0.53454E-04 -0.19217E-03 5904 0.102E-01 0.472E-02
DAV: 12 -0.742465991053E+03 -0.12249E-05 -0.17300E-04 6064 0.267E-02 0.355E-02
DAV: 13 -0.742465984988E+03 0.60651E-05 -0.49892E-05 5472 0.173E-02
4346 T= 423. E= -.73661861E+03 F= -.74246598E+03 E0= -.74247452E+03 EK= 0.58474E+01 SP= 0.00E+00 SK= 0.00E+00
4347 T= 395. E= -.73870560E+03 F= -.74416200E+03 E0= -.74416200E+03 EK= 0.54564E+01 SP= 0.00E+00 SK= 0.00E+00
4348 T= 363. E= -.73888923E+03 F= -.74391138E+03 E0= -.74391138E+03 EK= 0.50222E+01 SP= 0.00E+00 SK= 0.00E+00
4349 T= 335. E= -.73896247E+03 F= -.74359704E+03 E0= -.74359704E+03 EK= 0.46346E+01 SP= 0.00E+00 SK= 0.00E+00
4350 T= 334. E= -.73902851E+03 F= -.74365366E+03 E0= -.74365366E+03 EK= 0.46252E+01 SP= 0.00E+00 SK= 0.00E+00
4351 T= 324. E= -.73894762E+03 F= -.74343385E+03 E0= -.74343385E+03 EK= 0.44862E+01 SP= 0.00E+00 SK= 0.00E+00
4352 T= 334. E= -.73885231E+03 F= -.74347455E+03 E0= -.74347455E+03 EK= 0.46222E+01 SP= 0.00E+00 SK= 0.00E+00
4353 T= 365. E= -.73843252E+03 F= -.74348327E+03 E0= -.74348327E+03 EK= 0.50507E+01 SP= 0.00E+00 SK= 0.00E+00
4354 T= 361. E= -.73822582E+03 F= -.74321581E+03 E0= -.74321581E+03 EK= 0.49900E+01 SP= 0.00E+00 SK= 0.00E+00
4355 T= 353. E= -.73848380E+03 F= -.74337216E+03 E0= -.74337216E+03 EK= 0.48884E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.730332549855E+03 0.12133E+02 -0.39829E+03 5120 0.133E+02
DAV: 2 -0.744056346225E+03 -0.13724E+02 -0.13720E+02 5968 0.217E+01
DAV: 3 -0.744183143449E+03 -0.12680E+00 -0.12678E+00 6064 0.219E+00
DAV: 4 -0.744186063557E+03 -0.29201E-02 -0.29199E-02 6016 0.292E-01 0.108E+01
DAV: 5 -0.741872001150E+03 0.23141E+01 -0.28268E+00 6144 0.514E+00 0.570E+00
DAV: 6 -0.741451108828E+03 0.42089E+00 -0.32677E+00 6000 0.468E+00 0.171E+00
DAV: 7 -0.741483647948E+03 -0.32539E-01 -0.64814E-01 5952 0.184E+00 0.148E+00