running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on 1 cores, 15 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 C H
POSCAR found : 4 types and 112 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 0.289232132550E+04 0.28923E+04 -0.22784E+05 2520 0.121E+03
DAV: 2 -0.647527615390E+03 -0.35398E+04 -0.34605E+04 3075 0.311E+02
DAV: 3 -0.909378594225E+03 -0.26185E+03 -0.26068E+03 2880 0.921E+01
DAV: 4 -0.914514898920E+03 -0.51363E+01 -0.51202E+01 3150 0.134E+01
DAV: 5 -0.914624629678E+03 -0.10973E+00 -0.10960E+00 2955 0.188E+00 0.762E+01
DAV: 6 -0.811953439375E+03 0.10267E+03 -0.42610E+02 2835 0.333E+01 0.357E+01
DAV: 7 -0.810535744865E+03 0.14177E+01 -0.16858E+01 3315 0.712E+00 0.144E+01
DAV: 8 -0.810329043318E+03 0.20670E+00 -0.17307E+00 3000 0.286E+00 0.596E+00
DAV: 9 -0.810388433752E+03 -0.59390E-01 -0.38784E-01 2940 0.129E+00 0.950E-01
DAV: 10 -0.810402353169E+03 -0.13919E-01 -0.23914E-02 3240 0.364E-01 0.627E-01
DAV: 11 -0.810410609976E+03 -0.82568E-02 -0.12868E-02 3090 0.253E-01 0.294E-01
DAV: 12 -0.810412241202E+03 -0.16312E-02 -0.70062E-03 3375 0.184E-01 0.162E-01
DAV: 13 -0.810412207015E+03 0.34187E-04 -0.24463E-03 3285 0.103E-01 0.513E-02
DAV: 14 -0.810412374182E+03 -0.16717E-03 -0.51355E-04 2880 0.484E-02 0.421E-02
DAV: 15 -0.810412384259E+03 -0.10077E-04 -0.97831E-05 2865 0.204E-02 0.243E-02
DAV: 16 -0.810412403939E+03 -0.19680E-04 -0.33970E-05 2205 0.128E-02 0.117E-02
DAV: 17 -0.810412412627E+03 -0.86881E-05 -0.13158E-05 1845 0.804E-03
1 T= 552. E= -.80221088E+03 F= -.81041241E+03 E0= -.81045640E+03 EK= 0.82015E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.810486684296E+03 -0.74280E-01 -0.15387E+02 2520 0.261E+01 0.357E+00
DAV: 2 -0.810785189957E+03 -0.29851E+00 -0.36668E+00 3000 0.366E+00 0.174E+00
DAV: 3 -0.810746822353E+03 0.38368E-01 -0.11368E-01 3000 0.792E-01 0.102E+00
DAV: 4 -0.810738053530E+03 0.87688E-02 -0.68526E-02 3045 0.648E-01 0.564E-01
DAV: 5 -0.810735447135E+03 0.26064E-02 -0.29356E-02 3345 0.399E-01 0.294E-01
DAV: 6 -0.810735064118E+03 0.38302E-03 -0.77498E-03 3135 0.195E-01 0.164E-01
DAV: 7 -0.810735103164E+03 -0.39046E-04 -0.23490E-03 3045 0.104E-01 0.118E-01
DAV: 8 -0.810735008101E+03 0.95063E-04 -0.59009E-04 3255 0.561E-02 0.715E-02
DAV: 9 -0.810734966882E+03 0.41220E-04 -0.19930E-04 3180 0.377E-02 0.383E-02
DAV: 10 -0.810734951724E+03 0.15158E-04 -0.10085E-04 3015 0.286E-02 0.134E-02
DAV: 11 -0.810734949757E+03 0.19665E-05 -0.27232E-05 2265 0.156E-02
2 T= 581. E= -.80209167E+03 F= -.81073495E+03 E0= -.81077873E+03 EK= 0.86433E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.811100777642E+03 -0.36583E+00 -0.16526E+02 2520 0.271E+01 0.387E+00
DAV: 2 -0.811408162965E+03 -0.30739E+00 -0.38386E+00 3000 0.381E+00 0.167E+00
DAV: 3 -0.811368124753E+03 0.40038E-01 -0.10478E-01 3000 0.788E-01 0.974E-01
DAV: 4 -0.811358073564E+03 0.10051E-01 -0.77552E-02 3030 0.664E-01 0.528E-01
DAV: 5 -0.811355749828E+03 0.23237E-02 -0.31561E-02 3210 0.382E-01 0.274E-01
DAV: 6 -0.811355588148E+03 0.16168E-03 -0.62316E-03 2970 0.182E-01 0.170E-01
DAV: 7 -0.811355640688E+03 -0.52540E-04 -0.20351E-03 3000 0.101E-01 0.132E-01
DAV: 8 -0.811355512943E+03 0.12775E-03 -0.40871E-04 3315 0.534E-02 0.736E-02
DAV: 9 -0.811355467938E+03 0.45004E-04 -0.20041E-04 3030 0.423E-02 0.349E-02
DAV: 10 -0.811355456658E+03 0.11280E-04 -0.10241E-04 3090 0.297E-02 0.161E-02
DAV: 11 -0.811355452920E+03 0.37378E-05 -0.30404E-05 2145 0.145E-02
3 T= 620. E= -.80214655E+03 F= -.81135545E+03 E0= -.81139729E+03 EK= 0.92089E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.811601644441E+03 -0.24619E+00 -0.18202E+02 2520 0.285E+01 0.442E+00
DAV: 2 -0.811940489429E+03 -0.33884E+00 -0.43390E+00 3000 0.408E+00 0.183E+00
DAV: 3 -0.811887184965E+03 0.53304E-01 -0.13820E-01 3045 0.963E-01 0.108E+00
DAV: 4 -0.811875537489E+03 0.11647E-01 -0.84173E-02 3180 0.713E-01 0.774E-01
DAV: 5 -0.811870109882E+03 0.54276E-02 -0.24502E-02 3255 0.499E-01 0.439E-01
DAV: 6 -0.811868532839E+03 0.15770E-02 -0.11418E-02 3150 0.269E-01 0.256E-01
DAV: 7 -0.811868107968E+03 0.42487E-03 -0.47582E-03 3060 0.169E-01 0.158E-01
DAV: 8 -0.811867787344E+03 0.32062E-03 -0.11221E-03 3255 0.973E-02 0.883E-02
DAV: 9 -0.811867629214E+03 0.15813E-03 -0.33694E-04 3210 0.655E-02 0.446E-02
DAV: 10 -0.811867534790E+03 0.94425E-04 -0.17128E-04 3240 0.565E-02 0.172E-02
DAV: 11 -0.811867514122E+03 0.20668E-04 -0.11528E-04 3090 0.364E-02 0.179E-02
DAV: 12 -0.811867503671E+03 0.10450E-04 -0.22612E-05 2220 0.193E-02 0.121E-02
DAV: 13 -0.811867499173E+03 0.44979E-05 -0.96864E-06 1980 0.150E-02
4 T= 633. E= -.80246312E+03 F= -.81186750E+03 E0= -.81189891E+03 EK= 0.94044E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.811435743549E+03 0.43176E+00 -0.18593E+02 2520 0.288E+01 0.477E+00
DAV: 2 -0.811774640156E+03 -0.33890E+00 -0.44566E+00 3000 0.413E+00 0.189E+00
DAV: 3 -0.811714601996E+03 0.60038E-01 -0.14310E-01 3000 0.964E-01 0.107E+00
DAV: 4 -0.811700443793E+03 0.14158E-01 -0.96246E-02 2970 0.717E-01 0.439E-01
DAV: 5 -0.811700333587E+03 0.11021E-03 -0.21591E-02 3180 0.347E-01 0.322E-01
DAV: 6 -0.811700070850E+03 0.26274E-03 -0.59406E-03 3120 0.191E-01 0.222E-01
DAV: 7 -0.811699896926E+03 0.17392E-03 -0.15645E-03 3150 0.990E-02 0.106E-01
DAV: 8 -0.811699876042E+03 0.20884E-04 -0.30639E-04 3075 0.440E-02 0.664E-02
DAV: 9 -0.811699853956E+03 0.22085E-04 -0.15342E-04 3195 0.335E-02 0.291E-02
DAV: 10 -0.811699847111E+03 0.68454E-05 -0.52890E-05 2670 0.194E-02
5 T= 616. E= -.80253975E+03 F= -.81169985E+03 E0= -.81173054E+03 EK= 0.91601E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.811290393928E+03 0.40946E+00 -0.18197E+02 2520 0.284E+01 0.479E+00
DAV: 2 -0.811616311937E+03 -0.32592E+00 -0.42796E+00 3000 0.405E+00 0.185E+00
DAV: 3 -0.811562320090E+03 0.53992E-01 -0.13952E-01 3000 0.955E-01 0.108E+00
DAV: 4 -0.811554667464E+03 0.76526E-02 -0.11525E-01 3240 0.752E-01 0.852E-01
DAV: 5 -0.811548164622E+03 0.65028E-02 -0.22375E-02 3240 0.460E-01 0.367E-01
DAV: 6 -0.811548280678E+03 -0.11606E-03 -0.85637E-03 3000 0.217E-01 0.225E-01
DAV: 7 -0.811548261702E+03 0.18976E-04 -0.41273E-03 3135 0.133E-01 0.135E-01
DAV: 8 -0.811548177030E+03 0.84672E-04 -0.66062E-04 3150 0.532E-02 0.763E-02
DAV: 9 -0.811548150398E+03 0.26632E-04 -0.22829E-04 2985 0.391E-02 0.374E-02
DAV: 10 -0.811548143881E+03 0.65171E-05 -0.56519E-05 2940 0.220E-02
6 T= 587. E= -.80282356E+03 F= -.81154814E+03 E0= -.81157833E+03 EK= 0.87246E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.810908130343E+03 0.64002E+00 -0.17547E+02 2520 0.279E+01 0.468E+00
DAV: 2 -0.811213527332E+03 -0.30540E+00 -0.41485E+00 3000 0.398E+00 0.192E+00
DAV: 3 -0.811160705282E+03 0.52822E-01 -0.16729E-01 3000 0.986E-01 0.114E+00
DAV: 4 -0.811151798216E+03 0.89071E-02 -0.11113E-01 3405 0.766E-01 0.850E-01
DAV: 5 -0.811145342335E+03 0.64559E-02 -0.25043E-02 3300 0.471E-01 0.345E-01
DAV: 6 -0.811145151153E+03 0.19118E-03 -0.92896E-03 3030 0.231E-01 0.173E-01
DAV: 7 -0.811145152387E+03 -0.12332E-05 -0.25727E-03 3015 0.113E-01 0.115E-01
DAV: 8 -0.811145041557E+03 0.11083E-03 -0.42333E-04 3150 0.539E-02 0.698E-02
DAV: 9 -0.811144961632E+03 0.79925E-04 -0.23478E-04 3060 0.495E-02 0.343E-02
DAV: 10 -0.811144927062E+03 0.34571E-04 -0.12346E-04 3300 0.383E-02 0.192E-02
DAV: 11 -0.811144912743E+03 0.14318E-04 -0.50961E-05 2985 0.221E-02 0.141E-02
DAV: 12 -0.811144894857E+03 0.17887E-04 -0.16673E-06 1980 0.195E-02 0.945E-03
DAV: 13 -0.811144878242E+03 0.16614E-04 -0.19507E-05 2580 0.303E-02 0.925E-03
DAV: 14 -0.811144876391E+03 0.18514E-05 -0.41491E-05 2820 0.201E-02
7 T= 565. E= -.80274573E+03 F= -.81114488E+03 E0= -.81117615E+03 EK= 0.83991E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.810856501208E+03 0.28838E+00 -0.17732E+02 2520 0.279E+01 0.469E+00
DAV: 2 -0.811165032566E+03 -0.30853E+00 -0.43030E+00 3000 0.401E+00 0.212E+00
DAV: 3 -0.811112455392E+03 0.52577E-01 -0.17150E-01 3180 0.112E+00 0.134E+00
DAV: 4 -0.811095744455E+03 0.16711E-01 -0.92279E-02 3360 0.815E-01 0.871E-01
DAV: 5 -0.811090049610E+03 0.56948E-02 -0.31473E-02 3090 0.494E-01 0.325E-01
DAV: 6 -0.811089874621E+03 0.17499E-03 -0.10008E-02 3015 0.260E-01 0.169E-01
DAV: 7 -0.811089855187E+03 0.19435E-04 -0.20716E-03 2985 0.105E-01 0.114E-01
DAV: 8 -0.811089744880E+03 0.11031E-03 -0.29039E-04 3000 0.513E-02 0.686E-02
DAV: 9 -0.811089679112E+03 0.65767E-04 -0.15369E-04 3000 0.419E-02 0.240E-02
DAV: 10 -0.811089663357E+03 0.15755E-04 -0.64853E-05 3060 0.300E-02 0.137E-02
DAV: 11 -0.811089659013E+03 0.43441E-05 -0.46515E-05 2955 0.206E-02
8 T= 577. E= -.80250832E+03 F= -.81108966E+03 E0= -.81112183E+03 EK= 0.85813E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.810432688568E+03 0.65697E+00 -0.16585E+02 2520 0.269E+01 0.427E+00
DAV: 2 -0.810712199723E+03 -0.27951E+00 -0.39621E+00 3000 0.389E+00 0.203E+00
DAV: 3 -0.810659602485E+03 0.52597E-01 -0.15966E-01 3180 0.107E+00 0.125E+00
DAV: 4 -0.810644962466E+03 0.14640E-01 -0.87124E-02 3300 0.780E-01 0.820E-01
DAV: 5 -0.810639432266E+03 0.55302E-02 -0.26441E-02 3045 0.464E-01 0.328E-01
DAV: 6 -0.810639218931E+03 0.21333E-03 -0.11238E-02 3090 0.270E-01 0.161E-01
DAV: 7 -0.810639191002E+03 0.27929E-04 -0.21796E-03 2985 0.107E-01 0.112E-01
DAV: 8 -0.810639076052E+03 0.11495E-03 -0.31928E-04 2985 0.494E-02 0.683E-02
DAV: 9 -0.810638998613E+03 0.77439E-04 -0.15433E-04 3045 0.481E-02 0.243E-02
DAV: 10 -0.810638976353E+03 0.22259E-04 -0.98291E-05 3285 0.374E-02 0.168E-02
DAV: 11 -0.810638969340E+03 0.70133E-05 -0.68808E-05 2955 0.252E-02
9 T= 538. E= -.80264530E+03 F= -.81063897E+03 E0= -.81066589E+03 EK= 0.79937E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.810376924884E+03 0.26205E+00 -0.15125E+02 2520 0.258E+01 0.386E+00
DAV: 2 -0.810651302718E+03 -0.27438E+00 -0.35614E+00 3000 0.370E+00 0.189E+00
DAV: 3 -0.810611564003E+03 0.39739E-01 -0.13498E-01 3180 0.960E-01 0.118E+00
DAV: 4 -0.810596062666E+03 0.15501E-01 -0.68183E-02 3330 0.706E-01 0.695E-01
DAV: 5 -0.810592317957E+03 0.37447E-02 -0.32544E-02 2970 0.411E-01 0.257E-01
DAV: 6 -0.810592262943E+03 0.55014E-04 -0.70155E-03 3000 0.222E-01 0.136E-01
DAV: 7 -0.810592340179E+03 -0.77236E-04 -0.14678E-03 2955 0.802E-02 0.908E-02
DAV: 8 -0.810592272925E+03 0.67254E-04 -0.19831E-04 3000 0.410E-02 0.535E-02
DAV: 9 -0.810592250930E+03 0.21995E-04 -0.98710E-05 3000 0.309E-02 0.187E-02
DAV: 10 -0.810592245649E+03 0.52804E-05 -0.35520E-05 2520 0.208E-02
10 T= 518. E= -.80288885E+03 F= -.81059225E+03 E0= -.81062003E+03 EK= 0.77034E+01 SP= 0.00E+00 SK= 0.00E+00
11 T= 543. E= -.80248210E+03 F= -.81055892E+03 E0= -.81055892E+03 EK= 0.80768E+01 SP= 0.00E+00 SK= 0.00E+00
12 T= 557. E= -.80198320E+03 F= -.81025823E+03 E0= -.81025823E+03 EK= 0.82750E+01 SP= 0.00E+00 SK= 0.00E+00
13 T= 570. E= -.80199161E+03 F= -.81045820E+03 E0= -.81045820E+03 EK= 0.84666E+01 SP= 0.00E+00 SK= 0.00E+00
14 T= 555. E= -.80114227E+03 F= -.80938840E+03 E0= -.80938840E+03 EK= 0.82461E+01 SP= 0.00E+00 SK= 0.00E+00
15 T= 512. E= -.80099806E+03 F= -.80860380E+03 E0= -.80860380E+03 EK= 0.76057E+01 SP= 0.00E+00 SK= 0.00E+00
16 T= 536. E= -.80065195E+03 F= -.80862344E+03 E0= -.80862344E+03 EK= 0.79715E+01 SP= 0.00E+00 SK= 0.00E+00
17 T= 566. E= -.80027358E+03 F= -.80869197E+03 E0= -.80869197E+03 EK= 0.84184E+01 SP= 0.00E+00 SK= 0.00E+00
18 T= 616. E= -.80035920E+03 F= -.80952065E+03 E0= -.80952065E+03 EK= 0.91615E+01 SP= 0.00E+00 SK= 0.00E+00
19 T= 650. E= -.80013348E+03 F= -.80979424E+03 E0= -.80979424E+03 EK= 0.96608E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786983980386E+03 0.23608E+02 -0.70726E+03 2520 0.177E+02
DAV: 2 -0.815482286685E+03 -0.28498E+02 -0.28485E+02 3000 0.309E+01
DAV: 3 -0.815824982466E+03 -0.34270E+00 -0.34263E+00 3000 0.350E+00
DAV: 4 -0.815834984487E+03 -0.10002E-01 -0.10001E-01 3015 0.557E-01 0.155E+01
DAV: 5 -0.810970040883E+03 0.48649E+01 -0.71468E+00 2880 0.655E+00 0.785E+00
DAV: 6 -0.810106917962E+03 0.86312E+00 -0.62121E+00 2955 0.561E+00 0.289E+00
DAV: 7 -0.810127610004E+03 -0.20692E-01 -0.10702E+00 3075 0.258E+00 0.248E+00
DAV: 8 -0.810118998200E+03 0.86118E-02 -0.16440E-01 2970 0.953E-01 0.141E+00
DAV: 9 -0.810115562514E+03 0.34357E-02 -0.66780E-02 3180 0.812E-01 0.965E-01
DAV: 10 -0.810107793051E+03 0.77695E-02 -0.25378E-02 3345 0.475E-01 0.350E-01
DAV: 11 -0.810105565064E+03 0.22280E-02 -0.11608E-02 3000 0.328E-01 0.209E-01
DAV: 12 -0.810105022190E+03 0.54287E-03 -0.59422E-03 3000 0.195E-01 0.126E-01
DAV: 13 -0.810104828055E+03 0.19414E-03 -0.96173E-04 3000 0.861E-02 0.868E-02
DAV: 14 -0.810104520557E+03 0.30750E-03 -0.62590E-04 3225 0.991E-02 0.319E-02
DAV: 15 -0.810104427844E+03 0.92713E-04 -0.30879E-04 3240 0.778E-02 0.254E-02
DAV: 16 -0.810104407641E+03 0.20202E-04 -0.24481E-04 3075 0.524E-02 0.137E-02
DAV: 17 -0.810104405194E+03 0.24474E-05 -0.45522E-05 2610 0.191E-02
20 T= 626. E= -.80080050E+03 F= -.81010441E+03 E0= -.81012112E+03 EK= 0.93039E+01 SP= 0.00E+00 SK= 0.00E+00
21 T= 586. E= -.80102841E+03 F= -.80974416E+03 E0= -.80974416E+03 EK= 0.87157E+01 SP= 0.00E+00 SK= 0.00E+00
22 T= 576. E= -.80116703E+03 F= -.80972875E+03 E0= -.80972875E+03 EK= 0.85617E+01 SP= 0.00E+00 SK= 0.00E+00
23 T= 569. E= -.80098534E+03 F= -.80944609E+03 E0= -.80944609E+03 EK= 0.84607E+01 SP= 0.00E+00 SK= 0.00E+00
24 T= 598. E= -.80070544E+03 F= -.80959993E+03 E0= -.80959993E+03 EK= 0.88945E+01 SP= 0.00E+00 SK= 0.00E+00
25 T= 617. E= -.80039389E+03 F= -.80956512E+03 E0= -.80956512E+03 EK= 0.91712E+01 SP= 0.00E+00 SK= 0.00E+00
26 T= 632. E= -.80016372E+03 F= -.80955317E+03 E0= -.80955317E+03 EK= 0.93894E+01 SP= 0.00E+00 SK= 0.00E+00
27 T= 656. E= -.80050626E+03 F= -.81025686E+03 E0= -.81025686E+03 EK= 0.97506E+01 SP= 0.00E+00 SK= 0.00E+00
28 T= 638. E= -.80088147E+03 F= -.81037183E+03 E0= -.81037183E+03 EK= 0.94904E+01 SP= 0.00E+00 SK= 0.00E+00
29 T= 616. E= -.80112397E+03 F= -.81027881E+03 E0= -.81027881E+03 EK= 0.91548E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.790025972933E+03 0.20078E+02 -0.66008E+03 2520 0.170E+02
DAV: 2 -0.815881073666E+03 -0.25855E+02 -0.25839E+02 2940 0.294E+01
DAV: 3 -0.816209648228E+03 -0.32857E+00 -0.32849E+00 2985 0.347E+00
DAV: 4 -0.816219457785E+03 -0.98096E-02 -0.98080E-02 2970 0.543E-01 0.154E+01
DAV: 5 -0.811440991453E+03 0.47785E+01 -0.63262E+00 2940 0.622E+00 0.804E+00
DAV: 6 -0.810441434793E+03 0.99956E+00 -0.63773E+00 2955 0.642E+00 0.252E+00
DAV: 7 -0.810494852694E+03 -0.53418E-01 -0.14578E+00 2970 0.273E+00 0.228E+00
DAV: 8 -0.810484982873E+03 0.98698E-02 -0.14307E-01 2955 0.810E-01 0.127E+00
DAV: 9 -0.810471070225E+03 0.13913E-01 -0.43629E-02 3000 0.529E-01 0.541E-01
DAV: 10 -0.810466164918E+03 0.49053E-02 -0.10902E-02 3240 0.475E-01 0.213E-01
DAV: 11 -0.810465278503E+03 0.88642E-03 -0.13110E-02 2985 0.355E-01 0.160E-01
DAV: 12 -0.810465116061E+03 0.16244E-03 -0.30238E-03 2955 0.134E-01 0.130E-01
DAV: 13 -0.810464629699E+03 0.48636E-03 -0.63022E-04 3000 0.865E-02 0.614E-02
DAV: 14 -0.810464212600E+03 0.41710E-03 -0.83331E-04 3120 0.152E-01 0.494E-02
DAV: 15 -0.810464168305E+03 0.44294E-04 -0.73970E-04 3210 0.899E-02 0.235E-02
DAV: 16 -0.810464187154E+03 -0.18849E-04 -0.26083E-04 2820 0.335E-02 0.231E-02
DAV: 17 -0.810464182980E+03 0.41745E-05 -0.95256E-06 1980 0.110E-02
30 T= 615. E= -.80132863E+03 F= -.81046418E+03 E0= -.81047226E+03 EK= 0.91355E+01 SP= 0.00E+00 SK= 0.00E+00
31 T= 590. E= -.80120578E+03 F= -.80998241E+03 E0= -.80998241E+03 EK= 0.87766E+01 SP= 0.00E+00 SK= 0.00E+00
32 T= 598. E= -.80147301E+03 F= -.81035586E+03 E0= -.81035586E+03 EK= 0.88829E+01 SP= 0.00E+00 SK= 0.00E+00
33 T= 626. E= -.80118172E+03 F= -.81049221E+03 E0= -.81049221E+03 EK= 0.93105E+01 SP= 0.00E+00 SK= 0.00E+00
34 T= 613. E= -.80126050E+03 F= -.81038009E+03 E0= -.81038009E+03 EK= 0.91196E+01 SP= 0.00E+00 SK= 0.00E+00
35 T= 606. E= -.80171510E+03 F= -.81072666E+03 E0= -.81072666E+03 EK= 0.90116E+01 SP= 0.00E+00 SK= 0.00E+00
36 T= 582. E= -.80216668E+03 F= -.81081328E+03 E0= -.81081328E+03 EK= 0.86466E+01 SP= 0.00E+00 SK= 0.00E+00
37 T= 541. E= -.80275886E+03 F= -.81080553E+03 E0= -.81080553E+03 EK= 0.80467E+01 SP= 0.00E+00 SK= 0.00E+00
38 T= 507. E= -.80333471E+03 F= -.81087641E+03 E0= -.81087641E+03 EK= 0.75417E+01 SP= 0.00E+00 SK= 0.00E+00
39 T= 493. E= -.80374512E+03 F= -.81107340E+03 E0= -.81107340E+03 EK= 0.73283E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.782892677341E+03 0.27572E+02 -0.76646E+03 2520 0.183E+02
DAV: 2 -0.816732485153E+03 -0.33840E+02 -0.33818E+02 3060 0.332E+01
DAV: 3 -0.817132076998E+03 -0.39959E+00 -0.39950E+00 2985 0.386E+00
DAV: 4 -0.817143060390E+03 -0.10983E-01 -0.10982E-01 3015 0.587E-01 0.159E+01
DAV: 5 -0.812069826946E+03 0.50732E+01 -0.64989E+00 2940 0.670E+00 0.832E+00
DAV: 6 -0.811019785819E+03 0.10500E+01 -0.74013E+00 3045 0.685E+00 0.267E+00
DAV: 7 -0.811068665979E+03 -0.48880E-01 -0.16062E+00 2985 0.287E+00 0.248E+00
DAV: 8 -0.811054348249E+03 0.14318E-01 -0.17106E-01 2985 0.901E-01 0.143E+00
DAV: 9 -0.811044670548E+03 0.96777E-02 -0.52438E-02 3045 0.729E-01 0.800E-01
DAV: 10 -0.811032443928E+03 0.12227E-01 -0.32630E-02 3285 0.610E-01 0.315E-01
DAV: 11 -0.811031049268E+03 0.13947E-02 -0.16316E-02 3075 0.381E-01 0.202E-01
DAV: 12 -0.811030797754E+03 0.25151E-03 -0.46909E-03 3000 0.161E-01 0.142E-01
DAV: 13 -0.811030341206E+03 0.45655E-03 -0.82494E-04 3015 0.818E-02 0.850E-02
DAV: 14 -0.811029938849E+03 0.40236E-03 -0.98643E-04 3045 0.114E-01 0.550E-02
DAV: 15 -0.811029836100E+03 0.10275E-03 -0.48317E-04 3300 0.796E-02 0.350E-02
DAV: 16 -0.811029835334E+03 0.76665E-06 -0.31925E-04 3000 0.451E-02 0.264E-02
DAV: 17 -0.811029831450E+03 0.38837E-05 -0.27371E-05 2145 0.130E-02
40 T= 486. E= -.80380937E+03 F= -.81102983E+03 E0= -.81106693E+03 EK= 0.72205E+01 SP= 0.00E+00 SK= 0.00E+00
41 T= 509. E= -.80345041E+03 F= -.81101718E+03 E0= -.81101718E+03 EK= 0.75668E+01 SP= 0.00E+00 SK= 0.00E+00
42 T= 540. E= -.80257931E+03 F= -.81060036E+03 E0= -.81060036E+03 EK= 0.80210E+01 SP= 0.00E+00 SK= 0.00E+00
43 T= 512. E= -.80219513E+03 F= -.80980669E+03 E0= -.80980669E+03 EK= 0.76116E+01 SP= 0.00E+00 SK= 0.00E+00
44 T= 477. E= -.80239232E+03 F= -.80947668E+03 E0= -.80947668E+03 EK= 0.70844E+01 SP= 0.00E+00 SK= 0.00E+00
45 T= 476. E= -.80234822E+03 F= -.80942120E+03 E0= -.80942120E+03 EK= 0.70730E+01 SP= 0.00E+00 SK= 0.00E+00
46 T= 517. E= -.80223020E+03 F= -.80991497E+03 E0= -.80991497E+03 EK= 0.76848E+01 SP= 0.00E+00 SK= 0.00E+00
47 T= 578. E= -.80200596E+03 F= -.81059098E+03 E0= -.81059098E+03 EK= 0.85850E+01 SP= 0.00E+00 SK= 0.00E+00
48 T= 630. E= -.80206195E+03 F= -.81143193E+03 E0= -.81143193E+03 EK= 0.93700E+01 SP= 0.00E+00 SK= 0.00E+00
49 T= 624. E= -.80249279E+03 F= -.81177426E+03 E0= -.81177426E+03 EK= 0.92815E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791643360127E+03 0.19386E+02 -0.63506E+03 2520 0.167E+02
DAV: 2 -0.816116475155E+03 -0.24473E+02 -0.24461E+02 2985 0.285E+01
DAV: 3 -0.816419704868E+03 -0.30323E+00 -0.30317E+00 2985 0.331E+00
DAV: 4 -0.816429154297E+03 -0.94494E-02 -0.94485E-02 3030 0.532E-01 0.142E+01
DAV: 5 -0.812403214061E+03 0.40259E+01 -0.50921E+00 2940 0.592E+00 0.745E+00
DAV: 6 -0.811552155331E+03 0.85106E+00 -0.54244E+00 2985 0.571E+00 0.245E+00
DAV: 7 -0.811582941212E+03 -0.30786E-01 -0.11109E+00 2955 0.246E+00 0.207E+00
DAV: 8 -0.811574251723E+03 0.86895E-02 -0.12887E-01 2985 0.759E-01 0.109E+00
DAV: 9 -0.811565218286E+03 0.90334E-02 -0.27619E-02 3000 0.420E-01 0.491E-01
DAV: 10 -0.811561157165E+03 0.40611E-02 -0.80197E-03 3225 0.383E-01 0.188E-01
DAV: 11 -0.811560386392E+03 0.77077E-03 -0.95073E-03 3000 0.300E-01 0.137E-01
DAV: 12 -0.811560320108E+03 0.66284E-04 -0.23777E-03 3015 0.117E-01 0.110E-01
DAV: 13 -0.811560004398E+03 0.31571E-03 -0.54152E-04 3000 0.693E-02 0.527E-02
DAV: 14 -0.811559662362E+03 0.34204E-03 -0.57926E-04 3240 0.133E-01 0.347E-02
DAV: 15 -0.811559643204E+03 0.19158E-04 -0.57249E-04 3135 0.719E-02 0.246E-02
DAV: 16 -0.811559652256E+03 -0.90521E-05 -0.15076E-04 2820 0.247E-02 0.251E-02
DAV: 17 -0.811559645781E+03 0.64752E-05 -0.13319E-05 1905 0.887E-03
50 T= 612. E= -.80246260E+03 F= -.81155965E+03 E0= -.81156820E+03 EK= 0.90970E+01 SP= 0.00E+00 SK= 0.00E+00
51 T= 600. E= -.80184069E+03 F= -.81076167E+03 E0= -.81076167E+03 EK= 0.89210E+01 SP= 0.00E+00 SK= 0.00E+00
52 T= 549. E= -.80180227E+03 F= -.80996998E+03 E0= -.80996998E+03 EK= 0.81677E+01 SP= 0.00E+00 SK= 0.00E+00
53 T= 523. E= -.80211803E+03 F= -.80988842E+03 E0= -.80988842E+03 EK= 0.77704E+01 SP= 0.00E+00 SK= 0.00E+00
54 T= 501. E= -.80270796E+03 F= -.81015551E+03 E0= -.81015551E+03 EK= 0.74476E+01 SP= 0.00E+00 SK= 0.00E+00
55 T= 501. E= -.80288225E+03 F= -.81033054E+03 E0= -.81033054E+03 EK= 0.74483E+01 SP= 0.00E+00 SK= 0.00E+00
56 T= 522. E= -.80287011E+03 F= -.81062266E+03 E0= -.81062266E+03 EK= 0.77526E+01 SP= 0.00E+00 SK= 0.00E+00
57 T= 503. E= -.80291474E+03 F= -.81039212E+03 E0= -.81039212E+03 EK= 0.74774E+01 SP= 0.00E+00 SK= 0.00E+00
58 T= 511. E= -.80311349E+03 F= -.81070509E+03 E0= -.81070509E+03 EK= 0.75916E+01 SP= 0.00E+00 SK= 0.00E+00
59 T= 517. E= -.80347869E+03 F= -.81116096E+03 E0= -.81116096E+03 EK= 0.76823E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789193260095E+03 0.22366E+02 -0.66219E+03 2520 0.170E+02
DAV: 2 -0.815375064391E+03 -0.26182E+02 -0.26168E+02 3000 0.294E+01
DAV: 3 -0.815702452251E+03 -0.32739E+00 -0.32734E+00 3000 0.344E+00
DAV: 4 -0.815710823317E+03 -0.83711E-02 -0.83702E-02 3000 0.513E-01 0.146E+01
DAV: 5 -0.811729608486E+03 0.39812E+01 -0.49215E+00 2940 0.571E+00 0.782E+00
DAV: 6 -0.810866652519E+03 0.86296E+00 -0.58132E+00 3000 0.588E+00 0.216E+00
DAV: 7 -0.810921313169E+03 -0.54661E-01 -0.13306E+00 2985 0.269E+00 0.193E+00
DAV: 8 -0.810914607692E+03 0.67055E-02 -0.11721E-01 3000 0.824E-01 0.103E+00
DAV: 9 -0.810902499712E+03 0.12108E-01 -0.40905E-02 3060 0.790E-01 0.647E-01
DAV: 10 -0.810896981458E+03 0.55183E-02 -0.17478E-02 3045 0.362E-01 0.296E-01
DAV: 11 -0.810895273531E+03 0.17079E-02 -0.76498E-03 3105 0.300E-01 0.148E-01
DAV: 12 -0.810894925569E+03 0.34796E-03 -0.45721E-03 3030 0.196E-01 0.107E-01
DAV: 13 -0.810894552085E+03 0.37348E-03 -0.73696E-04 2985 0.928E-02 0.719E-02
DAV: 14 -0.810894047561E+03 0.50452E-03 -0.34661E-04 3720 0.125E-01 0.458E-02
DAV: 15 -0.810893795960E+03 0.25160E-03 -0.55388E-04 3465 0.115E-01 0.341E-02
DAV: 16 -0.810893759476E+03 0.36484E-04 -0.51928E-04 2970 0.647E-02 0.338E-02
DAV: 17 -0.810893736390E+03 0.23087E-04 -0.61338E-05 3000 0.216E-02 0.284E-02
DAV: 18 -0.810893692618E+03 0.43771E-04 -0.24858E-05 2475 0.379E-02 0.124E-02
DAV: 19 -0.810893680008E+03 0.12611E-04 -0.66558E-05 3015 0.293E-02 0.930E-03
DAV: 20 -0.810893680600E+03 -0.59249E-06 -0.33913E-05 2460 0.132E-02
60 T= 518. E= -.80319079E+03 F= -.81089368E+03 E0= -.81092332E+03 EK= 0.77029E+01 SP= 0.00E+00 SK= 0.00E+00
61 T= 562. E= -.80291031E+03 F= -.81125737E+03 E0= -.81125737E+03 EK= 0.83471E+01 SP= 0.00E+00 SK= 0.00E+00
62 T= 549. E= -.80299673E+03 F= -.81115587E+03 E0= -.81115587E+03 EK= 0.81591E+01 SP= 0.00E+00 SK= 0.00E+00
63 T= 537. E= -.80284807E+03 F= -.81082435E+03 E0= -.81082435E+03 EK= 0.79763E+01 SP= 0.00E+00 SK= 0.00E+00
64 T= 529. E= -.80305113E+03 F= -.81091146E+03 E0= -.81091146E+03 EK= 0.78603E+01 SP= 0.00E+00 SK= 0.00E+00
65 T= 508. E= -.80312908E+03 F= -.81068757E+03 E0= -.81068757E+03 EK= 0.75585E+01 SP= 0.00E+00 SK= 0.00E+00
66 T= 529. E= -.80290980E+03 F= -.81077479E+03 E0= -.81077479E+03 EK= 0.78650E+01 SP= 0.00E+00 SK= 0.00E+00
67 T= 520. E= -.80349279E+03 F= -.81122532E+03 E0= -.81122532E+03 EK= 0.77325E+01 SP= 0.00E+00 SK= 0.00E+00
68 T= 515. E= -.80373717E+03 F= -.81139158E+03 E0= -.81139158E+03 EK= 0.76544E+01 SP= 0.00E+00 SK= 0.00E+00
69 T= 530. E= -.80397372E+03 F= -.81184591E+03 E0= -.81184591E+03 EK= 0.78722E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.794333388384E+03 0.16560E+02 -0.57757E+03 2520 0.159E+02
DAV: 2 -0.816059401636E+03 -0.21726E+02 -0.21714E+02 3015 0.269E+01
DAV: 3 -0.816331820723E+03 -0.27242E+00 -0.27236E+00 2985 0.314E+00
DAV: 4 -0.816340305042E+03 -0.84843E-02 -0.84831E-02 3015 0.500E-01 0.141E+01
DAV: 5 -0.812658884095E+03 0.36814E+01 -0.43273E+00 2940 0.509E+00 0.760E+00
DAV: 6 -0.811916642861E+03 0.74224E+00 -0.54298E+00 3000 0.545E+00 0.206E+00
DAV: 7 -0.811969402256E+03 -0.52759E-01 -0.11328E+00 2940 0.232E+00 0.199E+00
DAV: 8 -0.811962942707E+03 0.64595E-02 -0.89488E-02 2985 0.673E-01 0.132E+00
DAV: 9 -0.811961153816E+03 0.17889E-02 -0.62124E-02 2985 0.587E-01 0.712E-01
DAV: 10 -0.811956053762E+03 0.51001E-02 -0.16207E-02 3180 0.366E-01 0.324E-01
DAV: 11 -0.811955185633E+03 0.86813E-03 -0.12142E-02 3000 0.287E-01 0.201E-01
DAV: 12 -0.811954922242E+03 0.26339E-03 -0.35044E-03 3135 0.150E-01 0.103E-01
DAV: 13 -0.811954805192E+03 0.11705E-03 -0.60035E-04 3000 0.722E-02 0.550E-02
DAV: 14 -0.811954692250E+03 0.11294E-03 -0.21560E-04 3075 0.655E-02 0.305E-02
DAV: 15 -0.811954630579E+03 0.61672E-04 -0.14896E-04 3330 0.612E-02 0.178E-02
DAV: 16 -0.811954624375E+03 0.62038E-05 -0.18227E-04 3075 0.437E-02 0.164E-02
DAV: 17 -0.811954622670E+03 0.17045E-05 -0.31336E-05 2085 0.119E-02
70 T= 514. E= -.80431617E+03 F= -.81195462E+03 E0= -.81199417E+03 EK= 0.76385E+01 SP= 0.00E+00 SK= 0.00E+00
71 T= 518. E= -.80389121E+03 F= -.81159535E+03 E0= -.81159535E+03 EK= 0.77041E+01 SP= 0.00E+00 SK= 0.00E+00
72 T= 548. E= -.80339119E+03 F= -.81154396E+03 E0= -.81154396E+03 EK= 0.81528E+01 SP= 0.00E+00 SK= 0.00E+00
73 T= 537. E= -.80312082E+03 F= -.81110942E+03 E0= -.81110942E+03 EK= 0.79886E+01 SP= 0.00E+00 SK= 0.00E+00
74 T= 568. E= -.80280704E+03 F= -.81124992E+03 E0= -.81124992E+03 EK= 0.84429E+01 SP= 0.00E+00 SK= 0.00E+00
75 T= 612. E= -.80214219E+03 F= -.81123947E+03 E0= -.81123947E+03 EK= 0.90973E+01 SP= 0.00E+00 SK= 0.00E+00
76 T= 616. E= -.80169531E+03 F= -.81085901E+03 E0= -.81085901E+03 EK= 0.91637E+01 SP= 0.00E+00 SK= 0.00E+00
77 T= 603. E= -.80172971E+03 F= -.81069303E+03 E0= -.81069303E+03 EK= 0.89633E+01 SP= 0.00E+00 SK= 0.00E+00
78 T= 596. E= -.80174116E+03 F= -.81060796E+03 E0= -.81060796E+03 EK= 0.88668E+01 SP= 0.00E+00 SK= 0.00E+00
79 T= 576. E= -.80168915E+03 F= -.81025468E+03 E0= -.81025468E+03 EK= 0.85655E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788298365634E+03 0.23656E+02 -0.66071E+03 2520 0.170E+02
DAV: 2 -0.814455806408E+03 -0.26157E+02 -0.26143E+02 3000 0.293E+01
DAV: 3 -0.814781026116E+03 -0.32522E+00 -0.32515E+00 3030 0.342E+00
DAV: 4 -0.814790257157E+03 -0.92310E-02 -0.92298E-02 3000 0.532E-01 0.149E+01
DAV: 5 -0.810885928415E+03 0.39043E+01 -0.49198E+00 2985 0.556E+00 0.801E+00
DAV: 6 -0.810081146636E+03 0.80478E+00 -0.58062E+00 2970 0.561E+00 0.218E+00
DAV: 7 -0.810146994082E+03 -0.65847E-01 -0.11603E+00 2940 0.239E+00 0.188E+00
DAV: 8 -0.810145832214E+03 0.11619E-02 -0.93978E-02 2985 0.694E-01 0.103E+00
DAV: 9 -0.810143077735E+03 0.27545E-02 -0.38387E-02 2940 0.451E-01 0.445E-01
DAV: 10 -0.810142527111E+03 0.55062E-03 -0.87300E-03 3435 0.283E-01 0.192E-01
DAV: 11 -0.810142594045E+03 -0.66933E-04 -0.60309E-03 2940 0.180E-01 0.104E-01
DAV: 12 -0.810142593149E+03 0.89527E-06 -0.64378E-04 2940 0.613E-02 0.616E-02
DAV: 13 -0.810142584340E+03 0.88096E-05 -0.33767E-04 3015 0.495E-02 0.326E-02
DAV: 14 -0.810142589265E+03 -0.49248E-05 -0.83416E-05 3000 0.287E-02
80 T= 573. E= -.80161823E+03 F= -.81014259E+03 E0= -.81015303E+03 EK= 0.85244E+01 SP= 0.00E+00 SK= 0.00E+00
81 T= 566. E= -.80142594E+03 F= -.80983502E+03 E0= -.80983502E+03 EK= 0.84091E+01 SP= 0.00E+00 SK= 0.00E+00
82 T= 534. E= -.80161162E+03 F= -.80954939E+03 E0= -.80954939E+03 EK= 0.79378E+01 SP= 0.00E+00 SK= 0.00E+00
83 T= 506. E= -.80143281E+03 F= -.80895994E+03 E0= -.80895994E+03 EK= 0.75271E+01 SP= 0.00E+00 SK= 0.00E+00
84 T= 502. E= -.80165550E+03 F= -.80912446E+03 E0= -.80912446E+03 EK= 0.74690E+01 SP= 0.00E+00 SK= 0.00E+00
85 T= 531. E= -.80167613E+03 F= -.80956441E+03 E0= -.80956441E+03 EK= 0.78883E+01 SP= 0.00E+00 SK= 0.00E+00
86 T= 531. E= -.80172219E+03 F= -.80960823E+03 E0= -.80960823E+03 EK= 0.78860E+01 SP= 0.00E+00 SK= 0.00E+00
87 T= 541. E= -.80199120E+03 F= -.81003059E+03 E0= -.81003059E+03 EK= 0.80394E+01 SP= 0.00E+00 SK= 0.00E+00
88 T= 545. E= -.80186006E+03 F= -.80996288E+03 E0= -.80996288E+03 EK= 0.81028E+01 SP= 0.00E+00 SK= 0.00E+00
89 T= 563. E= -.80180323E+03 F= -.81017008E+03 E0= -.81017008E+03 EK= 0.83668E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.792860558258E+03 0.17282E+02 -0.58307E+03 2520 0.160E+02
DAV: 2 -0.814962424847E+03 -0.22102E+02 -0.22092E+02 3000 0.271E+01
DAV: 3 -0.815235442339E+03 -0.27302E+00 -0.27297E+00 3000 0.315E+00
DAV: 4 -0.815243964815E+03 -0.85225E-02 -0.85214E-02 3000 0.504E-01 0.147E+01
DAV: 5 -0.811099548072E+03 0.41444E+01 -0.49211E+00 2985 0.606E+00 0.773E+00
DAV: 6 -0.810197497276E+03 0.90205E+00 -0.63176E+00 2985 0.631E+00 0.219E+00
DAV: 7 -0.810254029010E+03 -0.56532E-01 -0.13956E+00 2940 0.275E+00 0.217E+00
DAV: 8 -0.810248633506E+03 0.53955E-02 -0.12567E-01 2985 0.807E-01 0.141E+00
DAV: 9 -0.810244992655E+03 0.36409E-02 -0.51681E-02 2940 0.551E-01 0.834E-01
DAV: 10 -0.810235125624E+03 0.98670E-02 -0.24649E-02 3165 0.496E-01 0.350E-01
DAV: 11 -0.810233709609E+03 0.14160E-02 -0.19193E-02 3030 0.391E-01 0.243E-01
DAV: 12 -0.810233559265E+03 0.15034E-03 -0.88764E-03 2940 0.228E-01 0.126E-01
DAV: 13 -0.810233290369E+03 0.26890E-03 -0.16042E-03 3000 0.959E-02 0.651E-02
DAV: 14 -0.810233142509E+03 0.14786E-03 -0.45608E-04 3045 0.711E-02 0.553E-02
DAV: 15 -0.810233056837E+03 0.85671E-04 -0.24342E-04 3360 0.722E-02 0.281E-02
DAV: 16 -0.810233054504E+03 0.23333E-05 -0.30680E-04 3000 0.491E-02 0.190E-02
DAV: 17 -0.810233053475E+03 0.10287E-05 -0.40895E-05 2265 0.131E-02
90 T= 563. E= -.80187047E+03 F= -.81023305E+03 E0= -.81026188E+03 EK= 0.83626E+01 SP= 0.00E+00 SK= 0.00E+00
91 T= 546. E= -.80198313E+03 F= -.81010131E+03 E0= -.81010131E+03 EK= 0.81182E+01 SP= 0.00E+00 SK= 0.00E+00
92 T= 558. E= -.80203174E+03 F= -.81032689E+03 E0= -.81032689E+03 EK= 0.82952E+01 SP= 0.00E+00 SK= 0.00E+00
93 T= 566. E= -.80166274E+03 F= -.81007653E+03 E0= -.81007653E+03 EK= 0.84138E+01 SP= 0.00E+00 SK= 0.00E+00
94 T= 588. E= -.80132075E+03 F= -.81006816E+03 E0= -.81006816E+03 EK= 0.87474E+01 SP= 0.00E+00 SK= 0.00E+00
95 T= 619. E= -.80110708E+03 F= -.81030856E+03 E0= -.81030856E+03 EK= 0.92015E+01 SP= 0.00E+00 SK= 0.00E+00
96 T= 614. E= -.80122071E+03 F= -.81034163E+03 E0= -.81034163E+03 EK= 0.91209E+01 SP= 0.00E+00 SK= 0.00E+00
97 T= 635. E= -.80109174E+03 F= -.81053070E+03 E0= -.81053070E+03 EK= 0.94390E+01 SP= 0.00E+00 SK= 0.00E+00
98 T= 635. E= -.80131124E+03 F= -.81074350E+03 E0= -.81074350E+03 EK= 0.94323E+01 SP= 0.00E+00 SK= 0.00E+00
99 T= 614. E= -.80159801E+03 F= -.81072379E+03 E0= -.81072379E+03 EK= 0.91258E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785555891680E+03 0.24677E+02 -0.72751E+03 2520 0.179E+02
DAV: 2 -0.815484473282E+03 -0.29929E+02 -0.29908E+02 3000 0.314E+01
DAV: 3 -0.815865264593E+03 -0.38079E+00 -0.38068E+00 2985 0.371E+00
DAV: 4 -0.815876468765E+03 -0.11204E-01 -0.11202E-01 3000 0.582E-01 0.156E+01
DAV: 5 -0.811260247298E+03 0.46162E+01 -0.57782E+00 3000 0.623E+00 0.840E+00
DAV: 6 -0.810317501991E+03 0.94275E+00 -0.70967E+00 3000 0.657E+00 0.254E+00
DAV: 7 -0.810339983744E+03 -0.22482E-01 -0.15393E+00 2970 0.284E+00 0.230E+00
DAV: 8 -0.810330949826E+03 0.90339E-02 -0.18208E-01 2985 0.876E-01 0.130E+00
DAV: 9 -0.810320609246E+03 0.10341E-01 -0.40099E-02 3000 0.492E-01 0.649E-01
DAV: 10 -0.810314291280E+03 0.63180E-02 -0.18640E-02 3105 0.460E-01 0.259E-01
DAV: 11 -0.810313810826E+03 0.48045E-03 -0.15887E-02 3000 0.342E-01 0.188E-01
DAV: 12 -0.810313724677E+03 0.86149E-04 -0.37929E-03 3000 0.141E-01 0.133E-01
DAV: 13 -0.810313462096E+03 0.26258E-03 -0.82664E-04 3000 0.782E-02 0.721E-02
DAV: 14 -0.810313274505E+03 0.18759E-03 -0.41625E-04 3045 0.877E-02 0.338E-02
DAV: 15 -0.810313235999E+03 0.38506E-04 -0.29334E-04 3300 0.605E-02 0.257E-02
DAV: 16 -0.810313240220E+03 -0.42211E-05 -0.17539E-04 3000 0.313E-02 0.184E-02
DAV: 17 -0.810313237663E+03 0.25577E-05 -0.12193E-05 1785 0.789E-03
100 T= 599. E= -.80140814E+03 F= -.81031324E+03 E0= -.81035213E+03 EK= 0.89051E+01 SP= 0.00E+00 SK= 0.00E+00
101 T= 625. E= -.80133319E+03 F= -.81062325E+03 E0= -.81062325E+03 EK= 0.92901E+01 SP= 0.00E+00 SK= 0.00E+00
102 T= 624. E= -.80100486E+03 F= -.81028449E+03 E0= -.81028449E+03 EK= 0.92796E+01 SP= 0.00E+00 SK= 0.00E+00
103 T= 640. E= -.80092872E+03 F= -.81043699E+03 E0= -.81043699E+03 EK= 0.95083E+01 SP= 0.00E+00 SK= 0.00E+00
104 T= 653. E= -.80104386E+03 F= -.81075518E+03 E0= -.81075518E+03 EK= 0.97113E+01 SP= 0.00E+00 SK= 0.00E+00
105 T= 622. E= -.80099944E+03 F= -.81024259E+03 E0= -.81024259E+03 EK= 0.92431E+01 SP= 0.00E+00 SK= 0.00E+00
106 T= 650. E= -.80083911E+03 F= -.81050268E+03 E0= -.81050268E+03 EK= 0.96636E+01 SP= 0.00E+00 SK= 0.00E+00
107 T= 628. E= -.80073844E+03 F= -.81007630E+03 E0= -.81007630E+03 EK= 0.93379E+01 SP= 0.00E+00 SK= 0.00E+00
108 T= 575. E= -.80091552E+03 F= -.80946143E+03 E0= -.80946143E+03 EK= 0.85459E+01 SP= 0.00E+00 SK= 0.00E+00
109 T= 575. E= -.80096256E+03 F= -.80950993E+03 E0= -.80950993E+03 EK= 0.85474E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.778153395590E+03 0.32160E+02 -0.82924E+03 2520 0.191E+02
DAV: 2 -0.815062236777E+03 -0.36909E+02 -0.36883E+02 3000 0.347E+01
DAV: 3 -0.815536830149E+03 -0.47459E+00 -0.47447E+00 2970 0.418E+00
DAV: 4 -0.815551316792E+03 -0.14487E-01 -0.14484E-01 3000 0.658E-01 0.163E+01
DAV: 5 -0.810120342007E+03 0.54310E+01 -0.68055E+00 2985 0.658E+00 0.865E+00
DAV: 6 -0.809074275321E+03 0.10461E+01 -0.80990E+00 2955 0.648E+00 0.247E+00
DAV: 7 -0.809131783718E+03 -0.57508E-01 -0.15099E+00 2910 0.284E+00 0.228E+00
DAV: 8 -0.809143488144E+03 -0.11704E-01 -0.14480E-01 2970 0.852E-01 0.113E+00
DAV: 9 -0.809132259842E+03 0.11228E-01 -0.48049E-02 2910 0.535E-01 0.429E-01
DAV: 10 -0.809132058492E+03 0.20135E-03 -0.17656E-02 3240 0.384E-01 0.249E-01
DAV: 11 -0.809132104849E+03 -0.46357E-04 -0.97594E-03 2940 0.229E-01 0.165E-01
DAV: 12 -0.809131905903E+03 0.19895E-03 -0.15627E-03 2970 0.874E-02 0.865E-02
DAV: 13 -0.809131843404E+03 0.62499E-04 -0.54825E-04 3000 0.637E-02 0.470E-02
DAV: 14 -0.809131793503E+03 0.49901E-04 -0.13381E-04 3420 0.619E-02 0.178E-02
DAV: 15 -0.809131792885E+03 0.61817E-06 -0.14907E-04 3015 0.309E-02 0.147E-02
DAV: 16 -0.809131790393E+03 0.24920E-05 -0.15389E-05 1740 0.101E-02
110 T= 559. E= -.80082776E+03 F= -.80913179E+03 E0= -.80913597E+03 EK= 0.83040E+01 SP= 0.00E+00 SK= 0.00E+00
111 T= 556. E= -.80083859E+03 F= -.80910546E+03 E0= -.80910546E+03 EK= 0.82669E+01 SP= 0.00E+00 SK= 0.00E+00
112 T= 552. E= -.80099055E+03 F= -.80919811E+03 E0= -.80919811E+03 EK= 0.82076E+01 SP= 0.00E+00 SK= 0.00E+00
113 T= 538. E= -.80118905E+03 F= -.80918814E+03 E0= -.80918814E+03 EK= 0.79991E+01 SP= 0.00E+00 SK= 0.00E+00
114 T= 536. E= -.80096421E+03 F= -.80892929E+03 E0= -.80892929E+03 EK= 0.79651E+01 SP= 0.00E+00 SK= 0.00E+00
115 T= 527. E= -.80105125E+03 F= -.80888527E+03 E0= -.80888527E+03 EK= 0.78340E+01 SP= 0.00E+00 SK= 0.00E+00
116 T= 505. E= -.80149319E+03 F= -.80899452E+03 E0= -.80899452E+03 EK= 0.75013E+01 SP= 0.00E+00 SK= 0.00E+00
117 T= 503. E= -.80172411E+03 F= -.80920374E+03 E0= -.80920374E+03 EK= 0.74796E+01 SP= 0.00E+00 SK= 0.00E+00
118 T= 520. E= -.80172059E+03 F= -.80945541E+03 E0= -.80945541E+03 EK= 0.77348E+01 SP= 0.00E+00 SK= 0.00E+00
119 T= 540. E= -.80185268E+03 F= -.80987511E+03 E0= -.80987511E+03 EK= 0.80224E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788382652761E+03 0.20749E+02 -0.65577E+03 2520 0.170E+02
DAV: 2 -0.814697602608E+03 -0.26315E+02 -0.26301E+02 3000 0.293E+01
DAV: 3 -0.815027250265E+03 -0.32965E+00 -0.32959E+00 3015 0.348E+00
DAV: 4 -0.815036830751E+03 -0.95805E-02 -0.95794E-02 3000 0.536E-01 0.152E+01
DAV: 5 -0.810691081323E+03 0.43457E+01 -0.54096E+00 2955 0.581E+00 0.812E+00
DAV: 6 -0.809837846785E+03 0.85323E+00 -0.62594E+00 2985 0.571E+00 0.228E+00
DAV: 7 -0.809879035568E+03 -0.41189E-01 -0.12141E+00 2940 0.255E+00 0.218E+00
DAV: 8 -0.809874186254E+03 0.48493E-02 -0.11966E-01 2985 0.809E-01 0.116E+00
DAV: 9 -0.809852625445E+03 0.21561E-01 -0.42569E-02 2970 0.716E-01 0.495E-01
DAV: 10 -0.809844150691E+03 0.84748E-02 -0.34450E-02 3465 0.735E-01 0.362E-01
DAV: 11 -0.809844561833E+03 -0.41114E-03 -0.28136E-02 2955 0.387E-01 0.295E-01
DAV: 12 -0.809843530278E+03 0.10316E-02 -0.22662E-03 2985 0.116E-01 0.203E-01
DAV: 13 -0.809842337762E+03 0.11925E-02 -0.15923E-03 3090 0.156E-01 0.799E-02
DAV: 14 -0.809841658727E+03 0.67904E-03 -0.14638E-03 3300 0.224E-01 0.503E-02
DAV: 15 -0.809841742473E+03 -0.83746E-04 -0.14626E-03 2955 0.826E-02 0.367E-02
DAV: 16 -0.809841743062E+03 -0.58871E-06 -0.12135E-04 2985 0.231E-02 0.297E-02
DAV: 17 -0.809841737984E+03 0.50774E-05 -0.15417E-05 1935 0.122E-02
120 T= 548. E= -.80168889E+03 F= -.80984174E+03 E0= -.80984607E+03 EK= 0.81529E+01 SP= 0.00E+00 SK= 0.00E+00
121 T= 551. E= -.80194148E+03 F= -.81013861E+03 E0= -.81013861E+03 EK= 0.81971E+01 SP= 0.00E+00 SK= 0.00E+00
122 T= 558. E= -.80178206E+03 F= -.81007253E+03 E0= -.81007253E+03 EK= 0.82905E+01 SP= 0.00E+00 SK= 0.00E+00
123 T= 593. E= -.80128050E+03 F= -.81008812E+03 E0= -.81008812E+03 EK= 0.88076E+01 SP= 0.00E+00 SK= 0.00E+00
124 T= 602. E= -.80159079E+03 F= -.81054534E+03 E0= -.81054534E+03 EK= 0.89545E+01 SP= 0.00E+00 SK= 0.00E+00
125 T= 607. E= -.80156104E+03 F= -.81058053E+03 E0= -.81058053E+03 EK= 0.90195E+01 SP= 0.00E+00 SK= 0.00E+00
126 T= 625. E= -.80158660E+03 F= -.81087118E+03 E0= -.81087118E+03 EK= 0.92846E+01 SP= 0.00E+00 SK= 0.00E+00
127 T= 586. E= -.80200895E+03 F= -.81071299E+03 E0= -.81071299E+03 EK= 0.87040E+01 SP= 0.00E+00 SK= 0.00E+00
128 T= 572. E= -.80211593E+03 F= -.81062188E+03 E0= -.81062188E+03 EK= 0.85059E+01 SP= 0.00E+00 SK= 0.00E+00
129 T= 548. E= -.80203334E+03 F= -.81018490E+03 E0= -.81018490E+03 EK= 0.81516E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.781755381502E+03 0.28086E+02 -0.78440E+03 2520 0.185E+02
DAV: 2 -0.815606125970E+03 -0.33851E+02 -0.33827E+02 3000 0.339E+01
DAV: 3 -0.816039505513E+03 -0.43338E+00 -0.43327E+00 3015 0.396E+00
DAV: 4 -0.816051260749E+03 -0.11755E-01 -0.11753E-01 3000 0.615E-01 0.169E+01
DAV: 5 -0.810711394778E+03 0.53399E+01 -0.69001E+00 2940 0.678E+00 0.894E+00
DAV: 6 -0.809637252525E+03 0.10741E+01 -0.76625E+00 2970 0.669E+00 0.259E+00
DAV: 7 -0.809712116570E+03 -0.74864E-01 -0.17021E+00 2970 0.309E+00 0.215E+00
DAV: 8 -0.809709991459E+03 0.21251E-02 -0.16068E-01 2955 0.916E-01 0.107E+00
DAV: 9 -0.809696701580E+03 0.13290E-01 -0.51610E-02 3000 0.569E-01 0.471E-01
DAV: 10 -0.809693202638E+03 0.34989E-02 -0.14991E-02 3345 0.456E-01 0.245E-01
DAV: 11 -0.809691452173E+03 0.17505E-02 -0.17039E-02 2955 0.376E-01 0.189E-01
DAV: 12 -0.809689990314E+03 0.14619E-02 -0.41428E-03 3060 0.194E-01 0.130E-01
DAV: 13 -0.809689588315E+03 0.40200E-03 -0.10794E-03 3030 0.948E-02 0.977E-02
DAV: 14 -0.809689082685E+03 0.50563E-03 -0.56190E-04 3120 0.115E-01 0.880E-02
DAV: 15 -0.809688856021E+03 0.22666E-03 -0.89249E-04 3195 0.969E-02 0.607E-02
DAV: 16 -0.809688697900E+03 0.15812E-03 -0.54505E-04 3450 0.821E-02 0.440E-02
DAV: 17 -0.809688632310E+03 0.65590E-04 -0.27290E-04 2970 0.452E-02 0.373E-02
DAV: 18 -0.809688522352E+03 0.10996E-03 -0.48704E-05 3105 0.477E-02 0.349E-02
DAV: 19 -0.809688442539E+03 0.79814E-04 -0.84633E-05 3165 0.357E-02 0.325E-02
DAV: 20 -0.809688507953E+03 -0.65414E-04 -0.30917E-05 3090 0.241E-02 0.379E-02
DAV: 21 -0.809688656207E+03 -0.14825E-03 -0.22036E-05 3810 0.704E-02 0.373E-02
DAV: 22 -0.809689141006E+03 -0.48480E-03 -0.62565E-04 4245 0.226E-01 0.566E-02
DAV: 23 -0.809688615010E+03 0.52600E-03 -0.87407E-04 4020 0.227E-01 0.421E-02
DAV: 24 -0.809688048585E+03 0.56642E-03 -0.78142E-04 4335 0.205E-01 0.494E-02
DAV: 25 -0.809687652570E+03 0.39601E-03 -0.14014E-03 3735 0.183E-01 0.385E-02
DAV: 26 -0.809687811904E+03 -0.15933E-03 -0.84063E-04 3000 0.732E-02 0.550E-02
DAV: 27 -0.809687706693E+03 0.10521E-03 -0.45900E-05 3030 0.496E-02 0.408E-02
DAV: 28 -0.809687705424E+03 0.12694E-05 -0.41158E-05 2535 0.241E-02
130 T= 537. E= -.80170386E+03 F= -.80968771E+03 E0= -.80971577E+03 EK= 0.79838E+01 SP= 0.00E+00 SK= 0.00E+00
131 T= 548. E= -.80194988E+03 F= -.81009832E+03 E0= -.81009832E+03 EK= 0.81484E+01 SP= 0.00E+00 SK= 0.00E+00
132 T= 575. E= -.80209347E+03 F= -.81063395E+03 E0= -.81063395E+03 EK= 0.85405E+01 SP= 0.00E+00 SK= 0.00E+00
133 T= 580. E= -.80226670E+03 F= -.81089206E+03 E0= -.81089206E+03 EK= 0.86254E+01 SP= 0.00E+00 SK= 0.00E+00
134 T= 582. E= -.80243918E+03 F= -.81108793E+03 E0= -.81108793E+03 EK= 0.86488E+01 SP= 0.00E+00 SK= 0.00E+00
135 T= 578. E= -.80292066E+03 F= -.81150816E+03 E0= -.81150816E+03 EK= 0.85875E+01 SP= 0.00E+00 SK= 0.00E+00
136 T= 543. E= -.80331424E+03 F= -.81138074E+03 E0= -.81138074E+03 EK= 0.80665E+01 SP= 0.00E+00 SK= 0.00E+00
137 T= 545. E= -.80351595E+03 F= -.81162381E+03 E0= -.81162381E+03 EK= 0.81079E+01 SP= 0.00E+00 SK= 0.00E+00
138 T= 547. E= -.80359334E+03 F= -.81173181E+03 E0= -.81173181E+03 EK= 0.81385E+01 SP= 0.00E+00 SK= 0.00E+00
139 T= 558. E= -.80302888E+03 F= -.81132545E+03 E0= -.81132545E+03 EK= 0.82966E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788826536552E+03 0.20861E+02 -0.67908E+03 2520 0.172E+02
DAV: 2 -0.816806011348E+03 -0.27979E+02 -0.27962E+02 3000 0.305E+01
DAV: 3 -0.817161922322E+03 -0.35591E+00 -0.35582E+00 2985 0.359E+00
DAV: 4 -0.817171789380E+03 -0.98671E-02 -0.98653E-02 3000 0.552E-01 0.159E+01
DAV: 5 -0.812332688740E+03 0.48391E+01 -0.57125E+00 2940 0.661E+00 0.840E+00
DAV: 6 -0.811232352984E+03 0.11003E+01 -0.74645E+00 2985 0.708E+00 0.230E+00
DAV: 7 -0.811316439449E+03 -0.84086E-01 -0.17837E+00 2970 0.312E+00 0.226E+00
DAV: 8 -0.811310163892E+03 0.62756E-02 -0.13858E-01 2955 0.833E-01 0.140E+00
DAV: 9 -0.811299430772E+03 0.10733E-01 -0.82091E-02 2985 0.618E-01 0.755E-01
DAV: 10 -0.811290265731E+03 0.91650E-02 -0.27394E-02 3345 0.644E-01 0.420E-01
DAV: 11 -0.811289193879E+03 0.10719E-02 -0.30990E-02 3000 0.479E-01 0.259E-01
DAV: 12 -0.811289033310E+03 0.16057E-03 -0.63955E-03 2955 0.183E-01 0.152E-01
DAV: 13 -0.811288368925E+03 0.66438E-03 -0.14389E-03 3000 0.114E-01 0.859E-02
DAV: 14 -0.811287991510E+03 0.37741E-03 -0.87528E-04 3225 0.129E-01 0.688E-02
DAV: 15 -0.811287634409E+03 0.35710E-03 -0.64054E-04 3900 0.162E-01 0.325E-02
DAV: 16 -0.811287668676E+03 -0.34267E-04 -0.10338E-03 2955 0.786E-02 0.469E-02
DAV: 17 -0.811287643005E+03 0.25670E-04 -0.71567E-05 2970 0.210E-02 0.363E-02
DAV: 18 -0.811287622032E+03 0.20973E-04 -0.14735E-05 1980 0.137E-02 0.234E-02
DAV: 19 -0.811287600828E+03 0.21204E-04 -0.69781E-05 2835 0.343E-02 0.140E-02
DAV: 20 -0.811287600578E+03 0.24938E-06 -0.55115E-05 2715 0.191E-02
140 T= 585. E= -.80258705E+03 F= -.81128760E+03 E0= -.81130880E+03 EK= 0.87006E+01 SP= 0.00E+00 SK= 0.00E+00
141 T= 547. E= -.80235700E+03 F= -.81049130E+03 E0= -.81049130E+03 EK= 0.81343E+01 SP= 0.00E+00 SK= 0.00E+00
142 T= 556. E= -.80208370E+03 F= -.81034345E+03 E0= -.81034345E+03 EK= 0.82597E+01 SP= 0.00E+00 SK= 0.00E+00
143 T= 594. E= -.80182090E+03 F= -.81065717E+03 E0= -.81065717E+03 EK= 0.88363E+01 SP= 0.00E+00 SK= 0.00E+00
144 T= 555. E= -.80152697E+03 F= -.80978369E+03 E0= -.80978369E+03 EK= 0.82567E+01 SP= 0.00E+00 SK= 0.00E+00
145 T= 584. E= -.80197739E+03 F= -.81065208E+03 E0= -.81065208E+03 EK= 0.86747E+01 SP= 0.00E+00 SK= 0.00E+00
146 T= 606. E= -.80189967E+03 F= -.81090558E+03 E0= -.81090558E+03 EK= 0.90059E+01 SP= 0.00E+00 SK= 0.00E+00
147 T= 597. E= -.80138080E+03 F= -.81025413E+03 E0= -.81025413E+03 EK= 0.88733E+01 SP= 0.00E+00 SK= 0.00E+00
148 T= 613. E= -.80120621E+03 F= -.81032256E+03 E0= -.81032256E+03 EK= 0.91163E+01 SP= 0.00E+00 SK= 0.00E+00
149 T= 577. E= -.80113905E+03 F= -.80971802E+03 E0= -.80971802E+03 EK= 0.85790E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.783804010314E+03 0.27484E+02 -0.72849E+03 2520 0.179E+02
DAV: 2 -0.815202512681E+03 -0.31399E+02 -0.31377E+02 3000 0.321E+01
DAV: 3 -0.815606424358E+03 -0.40391E+00 -0.40381E+00 2985 0.388E+00
DAV: 4 -0.815618780901E+03 -0.12357E-01 -0.12355E-01 3000 0.606E-01 0.162E+01
DAV: 5 -0.810615326685E+03 0.50035E+01 -0.60462E+00 3000 0.632E+00 0.854E+00
DAV: 6 -0.809582614070E+03 0.10327E+01 -0.71703E+00 2940 0.622E+00 0.235E+00
DAV: 7 -0.809654006110E+03 -0.71392E-01 -0.14467E+00 2940 0.272E+00 0.217E+00
DAV: 8 -0.809654227086E+03 -0.22098E-03 -0.11680E-01 2985 0.737E-01 0.126E+00
DAV: 9 -0.809649043600E+03 0.51835E-02 -0.46549E-02 2970 0.520E-01 0.613E-01
DAV: 10 -0.809644385154E+03 0.46584E-02 -0.14634E-02 3300 0.469E-01 0.266E-01
DAV: 11 -0.809644406700E+03 -0.21545E-04 -0.16643E-02 2955 0.313E-01 0.161E-01
DAV: 12 -0.809644238658E+03 0.16804E-03 -0.18375E-03 3000 0.997E-02 0.963E-02
DAV: 13 -0.809644024205E+03 0.21445E-03 -0.68703E-04 3000 0.775E-02 0.495E-02
DAV: 14 -0.809643876257E+03 0.14795E-03 -0.25498E-04 3285 0.858E-02 0.275E-02
DAV: 15 -0.809643804870E+03 0.71387E-04 -0.29907E-04 3495 0.729E-02 0.189E-02
DAV: 16 -0.809643802560E+03 0.23092E-05 -0.21500E-04 2985 0.373E-02 0.239E-02
DAV: 17 -0.809643791603E+03 0.10958E-04 -0.16893E-05 1995 0.141E-02 0.181E-02
DAV: 18 -0.809643773208E+03 0.18395E-04 -0.86367E-06 2040 0.207E-02 0.104E-02
DAV: 19 -0.809643750114E+03 0.23094E-04 -0.47634E-05 2700 0.408E-02 0.752E-03
DAV: 20 -0.809643749176E+03 0.93732E-06 -0.76662E-05 2805 0.281E-02
150 T= 576. E= -.80107675E+03 F= -.80964375E+03 E0= -.80965360E+03 EK= 0.85670E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.809787431885E+03 -0.14368E+00 -0.18516E+02 2520 0.283E+01 0.459E+00
DAV: 2 -0.810104023471E+03 -0.31659E+00 -0.48199E+00 3000 0.420E+00 0.226E+00
DAV: 3 -0.810031777758E+03 0.72246E-01 -0.19717E-01 3000 0.102E+00 0.130E+00
DAV: 4 -0.810014137511E+03 0.17640E-01 -0.89001E-02 3045 0.757E-01 0.553E-01
DAV: 5 -0.810011388922E+03 0.27486E-02 -0.22947E-02 3045 0.401E-01 0.290E-01
DAV: 6 -0.810011061353E+03 0.32757E-03 -0.61759E-03 2985 0.210E-01 0.147E-01
DAV: 7 -0.810010824944E+03 0.23641E-03 -0.97611E-04 3015 0.894E-02 0.910E-02
DAV: 8 -0.810010658185E+03 0.16676E-03 -0.33466E-04 3000 0.668E-02 0.401E-02
DAV: 9 -0.810010582279E+03 0.75906E-04 -0.14201E-04 3345 0.559E-02 0.182E-02
DAV: 10 -0.810010548014E+03 0.34266E-04 -0.99969E-05 3375 0.483E-02 0.130E-02
DAV: 11 -0.810010543769E+03 0.42446E-05 -0.75687E-05 2985 0.285E-02
151 T= 622. E= -.80076310E+03 F= -.81001054E+03 E0= -.81001923E+03 EK= 0.92474E+01 SP= 0.00E+00 SK= 0.00E+00
152 T= 572. E= -.80118244E+03 F= -.80968868E+03 E0= -.80968868E+03 EK= 0.85062E+01 SP= 0.00E+00 SK= 0.00E+00
153 T= 563. E= -.80179840E+03 F= -.81017017E+03 E0= -.81017017E+03 EK= 0.83718E+01 SP= 0.00E+00 SK= 0.00E+00
154 T= 578. E= -.80180134E+03 F= -.81039446E+03 E0= -.81039446E+03 EK= 0.85931E+01 SP= 0.00E+00 SK= 0.00E+00
155 T= 549. E= -.80226709E+03 F= -.81043207E+03 E0= -.81043207E+03 EK= 0.81650E+01 SP= 0.00E+00 SK= 0.00E+00
156 T= 569. E= -.80205129E+03 F= -.81051101E+03 E0= -.81051101E+03 EK= 0.84597E+01 SP= 0.00E+00 SK= 0.00E+00
157 T= 535. E= -.80213866E+03 F= -.81009598E+03 E0= -.81009598E+03 EK= 0.79573E+01 SP= 0.00E+00 SK= 0.00E+00
158 T= 485. E= -.80245310E+03 F= -.80966134E+03 E0= -.80966134E+03 EK= 0.72082E+01 SP= 0.00E+00 SK= 0.00E+00
159 T= 553. E= -.80192392E+03 F= -.81014048E+03 E0= -.81014048E+03 EK= 0.82166E+01 SP= 0.00E+00 SK= 0.00E+00
160 T= 571. E= -.80153534E+03 F= -.81001758E+03 E0= -.81001758E+03 EK= 0.84822E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787479951563E+03 0.22531E+02 -0.65373E+03 2520 0.169E+02
DAV: 2 -0.814956589361E+03 -0.27477E+02 -0.27457E+02 3030 0.300E+01
DAV: 3 -0.815294327047E+03 -0.33774E+00 -0.33766E+00 2985 0.353E+00
DAV: 4 -0.815304601338E+03 -0.10274E-01 -0.10273E-01 3060 0.550E-01 0.158E+01
DAV: 5 -0.810652983578E+03 0.46516E+01 -0.56913E+00 2940 0.589E+00 0.838E+00
DAV: 6 -0.809686889207E+03 0.96609E+00 -0.63627E+00 2985 0.590E+00 0.242E+00
DAV: 7 -0.809760303902E+03 -0.73415E-01 -0.13819E+00 2985 0.260E+00 0.221E+00
DAV: 8 -0.809755051416E+03 0.52525E-02 -0.11770E-01 2985 0.772E-01 0.144E+00
DAV: 9 -0.809751824123E+03 0.32273E-02 -0.58081E-02 2970 0.619E-01 0.720E-01
DAV: 10 -0.809745778785E+03 0.60453E-02 -0.17694E-02 3225 0.484E-01 0.311E-01
DAV: 11 -0.809745241209E+03 0.53758E-03 -0.16408E-02 3000 0.321E-01 0.169E-01
DAV: 12 -0.809745087304E+03 0.15390E-03 -0.23283E-03 2970 0.117E-01 0.980E-02
DAV: 13 -0.809744896415E+03 0.19089E-03 -0.57554E-04 3000 0.748E-02 0.496E-02
DAV: 14 -0.809744773229E+03 0.12319E-03 -0.24436E-04 3255 0.750E-02 0.306E-02
DAV: 15 -0.809744727187E+03 0.46041E-04 -0.18234E-04 3465 0.569E-02 0.172E-02
DAV: 16 -0.809744726125E+03 0.10622E-05 -0.11720E-04 3000 0.315E-02 0.159E-02
DAV: 17 -0.809744725221E+03 0.90446E-06 -0.12393E-05 1815 0.783E-03
161 T= 576. E= -.80117714E+03 F= -.80974473E+03 E0= -.80977954E+03 EK= 0.85676E+01 SP= 0.00E+00 SK= 0.00E+00
162 T= 572. E= -.80161246E+03 F= -.81011909E+03 E0= -.81011909E+03 EK= 0.85066E+01 SP= 0.00E+00 SK= 0.00E+00
163 T= 541. E= -.80175728E+03 F= -.80979213E+03 E0= -.80979213E+03 EK= 0.80348E+01 SP= 0.00E+00 SK= 0.00E+00
164 T= 583. E= -.80173556E+03 F= -.81039933E+03 E0= -.81039933E+03 EK= 0.86638E+01 SP= 0.00E+00 SK= 0.00E+00
165 T= 627. E= -.80128428E+03 F= -.81059868E+03 E0= -.81059868E+03 EK= 0.93144E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.803490329491E+03 0.62544E+01 -0.29103E+03 2520 0.113E+02
DAV: 2 -0.812784417742E+03 -0.92941E+01 -0.92895E+01 3000 0.177E+01
DAV: 3 -0.812900837485E+03 -0.11642E+00 -0.11640E+00 2955 0.203E+00
DAV: 4 -0.812904784973E+03 -0.39475E-02 -0.39472E-02 3060 0.330E-01 0.109E+01
DAV: 5 -0.810718600522E+03 0.21862E+01 -0.28672E+00 2955 0.442E+00 0.580E+00
DAV: 6 -0.810276626699E+03 0.44197E+00 -0.30856E+00 2955 0.427E+00 0.173E+00
DAV: 7 -0.810300499826E+03 -0.23873E-01 -0.65850E-01 2985 0.188E+00 0.158E+00
DAV: 8 -0.810295694261E+03 0.48056E-02 -0.71124E-02 2985 0.573E-01 0.919E-01
DAV: 9 -0.810288890240E+03 0.68040E-02 -0.16558E-02 3000 0.363E-01 0.465E-01
DAV: 10 -0.810284911001E+03 0.39792E-02 -0.80661E-03 3060 0.393E-01 0.195E-01
DAV: 11 -0.810284802797E+03 0.10820E-03 -0.11462E-02 2970 0.277E-01 0.141E-01
DAV: 12 -0.810284636281E+03 0.16652E-03 -0.14309E-03 2970 0.896E-02 0.100E-01
DAV: 13 -0.810284424503E+03 0.21178E-03 -0.41862E-04 3000 0.638E-02 0.531E-02
DAV: 14 -0.810284242858E+03 0.18164E-03 -0.26732E-04 3435 0.101E-01 0.354E-02
DAV: 15 -0.810284198323E+03 0.44535E-04 -0.32773E-04 3030 0.553E-02 0.299E-02
DAV: 16 -0.810284204846E+03 -0.65238E-05 -0.83530E-05 2820 0.176E-02
166 T= 622. E= -.80103675E+03 F= -.81028420E+03 E0= -.81029761E+03 EK= 0.92475E+01 SP= 0.00E+00 SK= 0.00E+00
167 T= 628. E= -.80147841E+03 F= -.81081441E+03 E0= -.81081441E+03 EK= 0.93360E+01 SP= 0.00E+00 SK= 0.00E+00
168 T= 600. E= -.80136347E+03 F= -.81028899E+03 E0= -.81028899E+03 EK= 0.89255E+01 SP= 0.00E+00 SK= 0.00E+00
169 T= 571. E= -.80166686E+03 F= -.81015362E+03 E0= -.81015362E+03 EK= 0.84868E+01 SP= 0.00E+00 SK= 0.00E+00
170 T= 584. E= -.80165238E+03 F= -.81032987E+03 E0= -.81032987E+03 EK= 0.86775E+01 SP= 0.00E+00 SK= 0.00E+00
171 T= 584. E= -.80166987E+03 F= -.81034669E+03 E0= -.81034669E+03 EK= 0.86768E+01 SP= 0.00E+00 SK= 0.00E+00
172 T= 576. E= -.80192410E+03 F= -.81049245E+03 E0= -.81049245E+03 EK= 0.85683E+01 SP= 0.00E+00 SK= 0.00E+00
173 T= 532. E= -.80238555E+03 F= -.81029011E+03 E0= -.81029011E+03 EK= 0.79046E+01 SP= 0.00E+00 SK= 0.00E+00
174 T= 502. E= -.80302434E+03 F= -.81047923E+03 E0= -.81047923E+03 EK= 0.74549E+01 SP= 0.00E+00 SK= 0.00E+00
175 T= 487. E= -.80318014E+03 F= -.81042155E+03 E0= -.81042155E+03 EK= 0.72414E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784541452148E+03 0.25743E+02 -0.76014E+03 2520 0.183E+02
DAV: 2 -0.816024805483E+03 -0.31483E+02 -0.31462E+02 3000 0.322E+01
DAV: 3 -0.816423304748E+03 -0.39850E+00 -0.39839E+00 2985 0.382E+00
DAV: 4 -0.816435578068E+03 -0.12273E-01 -0.12271E-01 3000 0.605E-01 0.161E+01
DAV: 5 -0.811745778774E+03 0.46898E+01 -0.59379E+00 2925 0.640E+00 0.851E+00
DAV: 6 -0.810846475016E+03 0.89930E+00 -0.66024E+00 3000 0.610E+00 0.254E+00
DAV: 7 -0.810893149378E+03 -0.46674E-01 -0.12790E+00 2970 0.267E+00 0.215E+00
DAV: 8 -0.810896574568E+03 -0.34252E-02 -0.15680E-01 2940 0.848E-01 0.108E+00
DAV: 9 -0.810893259989E+03 0.33146E-02 -0.28766E-02 3000 0.426E-01 0.513E-01
DAV: 10 -0.810891111909E+03 0.21481E-02 -0.67458E-03 3075 0.316E-01 0.193E-01
DAV: 11 -0.810890936056E+03 0.17585E-03 -0.76704E-03 2970 0.230E-01 0.135E-01
DAV: 12 -0.810890849440E+03 0.86616E-04 -0.13690E-03 2970 0.875E-02 0.883E-02
DAV: 13 -0.810890678437E+03 0.17100E-03 -0.25035E-04 3120 0.582E-02 0.488E-02
DAV: 14 -0.810890406610E+03 0.27183E-03 -0.26897E-04 3615 0.103E-01 0.298E-02
DAV: 15 -0.810890248090E+03 0.15852E-03 -0.40312E-04 3390 0.857E-02 0.287E-02
DAV: 16 -0.810890137282E+03 0.11081E-03 -0.26776E-04 3495 0.776E-02 0.220E-02
DAV: 17 -0.810890032743E+03 0.10454E-03 -0.45710E-05 3690 0.867E-02 0.121E-02
DAV: 18 -0.810889989480E+03 0.43263E-04 -0.26664E-04 3210 0.954E-02 0.116E-02
DAV: 19 -0.810890024190E+03 -0.34709E-04 -0.34509E-04 2880 0.362E-02 0.341E-02
DAV: 20 -0.810890023350E+03 0.83948E-06 -0.69374E-06 1845 0.572E-03
176 T= 534. E= -.80295057E+03 F= -.81089002E+03 E0= -.81091197E+03 EK= 0.79395E+01 SP= 0.00E+00 SK= 0.00E+00
177 T= 601. E= -.80273636E+03 F= -.81166518E+03 E0= -.81166518E+03 EK= 0.89288E+01 SP= 0.00E+00 SK= 0.00E+00
178 T= 615. E= -.80233530E+03 F= -.81148365E+03 E0= -.81148365E+03 EK= 0.91483E+01 SP= 0.00E+00 SK= 0.00E+00
179 T= 616. E= -.80267239E+03 F= -.81183024E+03 E0= -.81183024E+03 EK= 0.91579E+01 SP= 0.00E+00 SK= 0.00E+00
180 T= 567. E= -.80305500E+03 F= -.81148444E+03 E0= -.81148444E+03 EK= 0.84294E+01 SP= 0.00E+00 SK= 0.00E+00
181 T= 545. E= -.80296189E+03 F= -.81106818E+03 E0= -.81106818E+03 EK= 0.81063E+01 SP= 0.00E+00 SK= 0.00E+00
182 T= 565. E= -.80282773E+03 F= -.81122396E+03 E0= -.81122396E+03 EK= 0.83962E+01 SP= 0.00E+00 SK= 0.00E+00
183 T= 545. E= -.80273399E+03 F= -.81083868E+03 E0= -.81083868E+03 EK= 0.81047E+01 SP= 0.00E+00 SK= 0.00E+00
184 T= 578. E= -.80259846E+03 F= -.81118355E+03 E0= -.81118355E+03 EK= 0.85851E+01 SP= 0.00E+00 SK= 0.00E+00
185 T= 599. E= -.80263716E+03 F= -.81153604E+03 E0= -.81153604E+03 EK= 0.88989E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785018148242E+03 0.25872E+02 -0.76802E+03 2520 0.184E+02
DAV: 2 -0.816065636323E+03 -0.31047E+02 -0.31032E+02 2985 0.323E+01
DAV: 3 -0.816445075898E+03 -0.37944E+00 -0.37936E+00 2985 0.370E+00
DAV: 4 -0.816455939811E+03 -0.10864E-01 -0.10862E-01 3000 0.583E-01 0.152E+01
DAV: 5 -0.812303346695E+03 0.41526E+01 -0.55449E+00 2940 0.593E+00 0.794E+00
DAV: 6 -0.811524592033E+03 0.77875E+00 -0.53964E+00 2985 0.526E+00 0.251E+00
DAV: 7 -0.811551806583E+03 -0.27215E-01 -0.93624E-01 2940 0.226E+00 0.194E+00
DAV: 8 -0.811556167605E+03 -0.43610E-02 -0.13599E-01 2985 0.794E-01 0.102E+00
DAV: 9 -0.811553547357E+03 0.26202E-02 -0.23896E-02 2955 0.495E-01 0.511E-01
DAV: 10 -0.811550746502E+03 0.28009E-02 -0.12174E-02 3330 0.395E-01 0.260E-01
DAV: 11 -0.811549770301E+03 0.97620E-03 -0.97834E-03 3105 0.267E-01 0.194E-01
DAV: 12 -0.811549062784E+03 0.70752E-03 -0.24986E-03 3045 0.137E-01 0.102E-01
DAV: 13 -0.811548338407E+03 0.72438E-03 -0.79834E-04 3435 0.134E-01 0.547E-02
DAV: 14 -0.811547915510E+03 0.42290E-03 -0.79885E-04 3615 0.128E-01 0.493E-02
DAV: 15 -0.811547724888E+03 0.19062E-03 -0.58069E-04 3015 0.888E-02 0.446E-02
DAV: 16 -0.811547547153E+03 0.17773E-03 -0.89286E-05 3420 0.646E-02 0.314E-02
DAV: 17 -0.811547310575E+03 0.23658E-03 -0.33319E-04 4410 0.121E-01 0.248E-02
DAV: 18 -0.811547310121E+03 0.45470E-06 -0.38137E-04 2985 0.429E-02 0.223E-02
DAV: 19 -0.811547304165E+03 0.59557E-05 -0.41930E-05 2850 0.149E-02
186 T= 581. E= -.80291525E+03 F= -.81154730E+03 E0= -.81158186E+03 EK= 0.86321E+01 SP= 0.00E+00 SK= 0.00E+00
187 T= 580. E= -.80326480E+03 F= -.81188390E+03 E0= -.81188390E+03 EK= 0.86191E+01 SP= 0.00E+00 SK= 0.00E+00
188 T= 554. E= -.80347361E+03 F= -.81170574E+03 E0= -.81170574E+03 EK= 0.82321E+01 SP= 0.00E+00 SK= 0.00E+00
189 T= 514. E= -.80371212E+03 F= -.81135659E+03 E0= -.81135659E+03 EK= 0.76445E+01 SP= 0.00E+00 SK= 0.00E+00
190 T= 518. E= -.80390487E+03 F= -.81161148E+03 E0= -.81161148E+03 EK= 0.77066E+01 SP= 0.00E+00 SK= 0.00E+00
191 T= 530. E= -.80374126E+03 F= -.81161331E+03 E0= -.81161331E+03 EK= 0.78720E+01 SP= 0.00E+00 SK= 0.00E+00
192 T= 542. E= -.80351279E+03 F= -.81157339E+03 E0= -.81157339E+03 EK= 0.80606E+01 SP= 0.00E+00 SK= 0.00E+00
193 T= 577. E= -.80345940E+03 F= -.81203259E+03 E0= -.81203259E+03 EK= 0.85732E+01 SP= 0.00E+00 SK= 0.00E+00
194 T= 570. E= -.80335851E+03 F= -.81183297E+03 E0= -.81183297E+03 EK= 0.84745E+01 SP= 0.00E+00 SK= 0.00E+00
195 T= 559. E= -.80366393E+03 F= -.81197021E+03 E0= -.81197021E+03 EK= 0.83063E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788774498874E+03 0.22773E+02 -0.69565E+03 2520 0.174E+02
DAV: 2 -0.816409992845E+03 -0.27635E+02 -0.27618E+02 3000 0.304E+01
DAV: 3 -0.816751059908E+03 -0.34107E+00 -0.34099E+00 2955 0.353E+00
DAV: 4 -0.816761525628E+03 -0.10466E-01 -0.10464E-01 3000 0.561E-01 0.152E+01
DAV: 5 -0.812519299866E+03 0.42422E+01 -0.58924E+00 2940 0.620E+00 0.790E+00
DAV: 6 -0.811710089047E+03 0.80921E+00 -0.53396E+00 3000 0.543E+00 0.262E+00
DAV: 7 -0.811743399459E+03 -0.33310E-01 -0.10335E+00 2940 0.249E+00 0.204E+00
DAV: 8 -0.811740702503E+03 0.26970E-02 -0.18041E-01 3015 0.930E-01 0.112E+00
DAV: 9 -0.811739287481E+03 0.14150E-02 -0.27729E-02 3000 0.453E-01 0.552E-01
DAV: 10 -0.811737927836E+03 0.13596E-02 -0.11182E-02 3015 0.316E-01 0.233E-01
DAV: 11 -0.811737388064E+03 0.53977E-03 -0.65173E-03 3075 0.236E-01 0.133E-01
DAV: 12 -0.811737402932E+03 -0.14868E-04 -0.26493E-03 2985 0.110E-01 0.869E-02
DAV: 13 -0.811737318536E+03 0.84396E-04 -0.47059E-04 3045 0.541E-02 0.598E-02
DAV: 14 -0.811737211944E+03 0.10659E-03 -0.31378E-04 3060 0.647E-02 0.269E-02
DAV: 15 -0.811737171145E+03 0.40799E-04 -0.14365E-04 3330 0.491E-02 0.225E-02
DAV: 16 -0.811737158350E+03 0.12795E-04 -0.13336E-04 2985 0.394E-02 0.117E-02
DAV: 17 -0.811737157759E+03 0.59141E-06 -0.31586E-05 2160 0.143E-02
196 T= 550. E= -.80356517E+03 F= -.81173716E+03 E0= -.81175919E+03 EK= 0.81720E+01 SP= 0.00E+00 SK= 0.00E+00
197 T= 533. E= -.80328926E+03 F= -.81121034E+03 E0= -.81121034E+03 EK= 0.79211E+01 SP= 0.00E+00 SK= 0.00E+00
198 T= 493. E= -.80332935E+03 F= -.81065040E+03 E0= -.81065040E+03 EK= 0.73211E+01 SP= 0.00E+00 SK= 0.00E+00
199 T= 445. E= -.80323465E+03 F= -.80984448E+03 E0= -.80984448E+03 EK= 0.66098E+01 SP= 0.00E+00 SK= 0.00E+00
200 T= 446. E= -.80327624E+03 F= -.80990853E+03 E0= -.80990853E+03 EK= 0.66323E+01 SP= 0.00E+00 SK= 0.00E+00
201 T= 476. E= -.80311261E+03 F= -.81019196E+03 E0= -.81019196E+03 EK= 0.70793E+01 SP= 0.00E+00 SK= 0.00E+00
202 T= 495. E= -.80310336E+03 F= -.81046021E+03 E0= -.81046021E+03 EK= 0.73569E+01 SP= 0.00E+00 SK= 0.00E+00
203 T= 547. E= -.80322702E+03 F= -.81135363E+03 E0= -.81135363E+03 EK= 0.81266E+01 SP= 0.00E+00 SK= 0.00E+00
204 T= 546. E= -.80320160E+03 F= -.81131114E+03 E0= -.81131114E+03 EK= 0.81095E+01 SP= 0.00E+00 SK= 0.00E+00
205 T= 557. E= -.80325218E+03 F= -.81153930E+03 E0= -.81153930E+03 EK= 0.82871E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791395403904E+03 0.20342E+02 -0.62166E+03 2520 0.166E+02
DAV: 2 -0.815335183152E+03 -0.23940E+02 -0.23927E+02 2985 0.282E+01
DAV: 3 -0.815637317023E+03 -0.30213E+00 -0.30207E+00 2985 0.332E+00
DAV: 4 -0.815646222476E+03 -0.89055E-02 -0.89043E-02 3000 0.517E-01 0.141E+01
DAV: 5 -0.811909766092E+03 0.37365E+01 -0.48634E+00 2925 0.574E+00 0.742E+00
DAV: 6 -0.811193873520E+03 0.71589E+00 -0.52006E+00 3000 0.549E+00 0.251E+00
DAV: 7 -0.811212041444E+03 -0.18168E-01 -0.10090E+00 2955 0.242E+00 0.217E+00
DAV: 8 -0.811205929970E+03 0.61115E-02 -0.15895E-01 2970 0.899E-01 0.127E+00
DAV: 9 -0.811206931358E+03 -0.10014E-02 -0.38617E-02 3030 0.545E-01 0.787E-01
DAV: 10 -0.811202904892E+03 0.40265E-02 -0.42566E-02 3480 0.417E-01 0.386E-01
DAV: 11 -0.811200875354E+03 0.20295E-02 -0.12340E-02 3165 0.295E-01 0.198E-01
DAV: 12 -0.811200770531E+03 0.10482E-03 -0.51141E-03 3000 0.180E-01 0.118E-01
DAV: 13 -0.811200741974E+03 0.28557E-04 -0.80331E-04 3015 0.686E-02 0.728E-02
DAV: 14 -0.811200684385E+03 0.57589E-04 -0.33401E-04 3045 0.519E-02 0.490E-02
DAV: 15 -0.811200618567E+03 0.65818E-04 -0.17223E-04 3225 0.677E-02 0.216E-02
DAV: 16 -0.811200609548E+03 0.90191E-05 -0.14058E-04 3060 0.348E-02 0.149E-02
DAV: 17 -0.811200607184E+03 0.23641E-05 -0.34895E-05 2685 0.166E-02
206 T= 545. E= -.80309546E+03 F= -.81120061E+03 E0= -.81122445E+03 EK= 0.81051E+01 SP= 0.00E+00 SK= 0.00E+00
207 T= 531. E= -.80310802E+03 F= -.81100113E+03 E0= -.81100113E+03 EK= 0.78931E+01 SP= 0.00E+00 SK= 0.00E+00
208 T= 561. E= -.80246585E+03 F= -.81080674E+03 E0= -.81080674E+03 EK= 0.83409E+01 SP= 0.00E+00 SK= 0.00E+00
209 T= 588. E= -.80162401E+03 F= -.81036392E+03 E0= -.81036392E+03 EK= 0.87399E+01 SP= 0.00E+00 SK= 0.00E+00
210 T= 601. E= -.80159881E+03 F= -.81053871E+03 E0= -.81053871E+03 EK= 0.89399E+01 SP= 0.00E+00 SK= 0.00E+00
211 T= 593. E= -.80175015E+03 F= -.81056791E+03 E0= -.81056791E+03 EK= 0.88178E+01 SP= 0.00E+00 SK= 0.00E+00
212 T= 562. E= -.80196445E+03 F= -.81031200E+03 E0= -.81031200E+03 EK= 0.83475E+01 SP= 0.00E+00 SK= 0.00E+00
213 T= 548. E= -.80233332E+03 F= -.81048515E+03 E0= -.81048515E+03 EK= 0.81518E+01 SP= 0.00E+00 SK= 0.00E+00
214 T= 528. E= -.80243718E+03 F= -.81028410E+03 E0= -.81028410E+03 EK= 0.78469E+01 SP= 0.00E+00 SK= 0.00E+00
215 T= 528. E= -.80237178E+03 F= -.81022387E+03 E0= -.81022387E+03 EK= 0.78521E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785724368422E+03 0.25476E+02 -0.73023E+03 2520 0.179E+02
DAV: 2 -0.815566640728E+03 -0.29842E+02 -0.29826E+02 3000 0.315E+01
DAV: 3 -0.815933192654E+03 -0.36655E+00 -0.36648E+00 3000 0.366E+00
DAV: 4 -0.815943656997E+03 -0.10464E-01 -0.10463E-01 3000 0.572E-01 0.152E+01
DAV: 5 -0.811419211797E+03 0.45244E+01 -0.61833E+00 2925 0.628E+00 0.791E+00
DAV: 6 -0.810574746329E+03 0.84447E+00 -0.59128E+00 3000 0.559E+00 0.248E+00
DAV: 7 -0.810616861122E+03 -0.42115E-01 -0.11039E+00 3000 0.247E+00 0.204E+00
DAV: 8 -0.810618582998E+03 -0.17219E-02 -0.13666E-01 2940 0.807E-01 0.965E-01
DAV: 9 -0.810613609904E+03 0.49731E-02 -0.25612E-02 2970 0.402E-01 0.474E-01
DAV: 10 -0.810611709418E+03 0.19005E-02 -0.77375E-03 3315 0.307E-01 0.203E-01
DAV: 11 -0.810610530127E+03 0.11793E-02 -0.51279E-03 2955 0.207E-01 0.146E-01
DAV: 12 -0.810609944862E+03 0.58526E-03 -0.94550E-04 3030 0.983E-02 0.101E-01
DAV: 13 -0.810609351914E+03 0.59295E-03 -0.70011E-04 3525 0.105E-01 0.639E-02
DAV: 14 -0.810608922511E+03 0.42940E-03 -0.58258E-04 3495 0.117E-01 0.476E-02
DAV: 15 -0.810608832183E+03 0.90328E-04 -0.52932E-04 2970 0.674E-02 0.399E-02
DAV: 16 -0.810608784361E+03 0.47822E-04 -0.87884E-05 3045 0.323E-02 0.296E-02
DAV: 17 -0.810608783660E+03 0.70124E-06 -0.77401E-05 2790 0.262E-02
216 T= 560. E= -.80228116E+03 F= -.81060878E+03 E0= -.81063708E+03 EK= 0.83276E+01 SP= 0.00E+00 SK= 0.00E+00
217 T= 584. E= -.80195380E+03 F= -.81064102E+03 E0= -.81064102E+03 EK= 0.86872E+01 SP= 0.00E+00 SK= 0.00E+00
218 T= 605. E= -.80176108E+03 F= -.81075632E+03 E0= -.81075632E+03 EK= 0.89952E+01 SP= 0.00E+00 SK= 0.00E+00
219 T= 570. E= -.80195104E+03 F= -.81042320E+03 E0= -.81042320E+03 EK= 0.84722E+01 SP= 0.00E+00 SK= 0.00E+00
220 T= 506. E= -.80223622E+03 F= -.80976393E+03 E0= -.80976393E+03 EK= 0.75277E+01 SP= 0.00E+00 SK= 0.00E+00
221 T= 546. E= -.80168635E+03 F= -.80979613E+03 E0= -.80979613E+03 EK= 0.81098E+01 SP= 0.00E+00 SK= 0.00E+00
222 T= 609. E= -.80069843E+03 F= -.80975101E+03 E0= -.80975101E+03 EK= 0.90526E+01 SP= 0.00E+00 SK= 0.00E+00
223 T= 605. E= -.80084868E+03 F= -.80984908E+03 E0= -.80984908E+03 EK= 0.90004E+01 SP= 0.00E+00 SK= 0.00E+00
224 T= 615. E= -.80125021E+03 F= -.81039789E+03 E0= -.81039789E+03 EK= 0.91477E+01 SP= 0.00E+00 SK= 0.00E+00
225 T= 614. E= -.80128641E+03 F= -.81041421E+03 E0= -.81041421E+03 EK= 0.91278E+01 SP= 0.00E+00 SK= 0.00E+00
226 T= 612. E= -.80164204E+03 F= -.81074533E+03 E0= -.81074533E+03 EK= 0.91033E+01 SP= 0.00E+00 SK= 0.00E+00
227 T= 604. E= -.80198746E+03 F= -.81096206E+03 E0= -.81096206E+03 EK= 0.89746E+01 SP= 0.00E+00 SK= 0.00E+00
228 T= 606. E= -.80201750E+03 F= -.81102670E+03 E0= -.81102670E+03 EK= 0.90092E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765629461420E+03 0.44979E+02 -0.97716E+03 2520 0.206E+02
DAV: 2 -0.816777460572E+03 -0.51148E+02 -0.51104E+02 2985 0.404E+01
DAV: 3 -0.817423185877E+03 -0.64573E+00 -0.64557E+00 2955 0.492E+00
DAV: 4 -0.817439745196E+03 -0.16559E-01 -0.16557E-01 2985 0.734E-01 0.162E+01
DAV: 5 -0.812216345250E+03 0.52234E+01 -0.71899E+00 2940 0.663E+00 0.846E+00
DAV: 6 -0.811208503213E+03 0.10078E+01 -0.68441E+00 3000 0.615E+00 0.272E+00
DAV: 7 -0.811258621893E+03 -0.50119E-01 -0.12289E+00 3000 0.252E+00 0.229E+00
DAV: 8 -0.811252686148E+03 0.59357E-02 -0.18425E-01 2940 0.103E+00 0.127E+00
DAV: 9 -0.811251396052E+03 0.12901E-02 -0.81898E-02 3435 0.669E-01 0.802E-01
DAV: 10 -0.811243151299E+03 0.82448E-02 -0.16202E-02 3375 0.538E-01 0.340E-01
DAV: 11 -0.811241923875E+03 0.12274E-02 -0.11946E-02 3120 0.321E-01 0.234E-01
DAV: 12 -0.811241610098E+03 0.31378E-03 -0.50271E-03 3090 0.162E-01 0.146E-01
DAV: 13 -0.811241507146E+03 0.10295E-03 -0.11721E-03 2970 0.715E-02 0.775E-02
DAV: 14 -0.811241439497E+03 0.67649E-04 -0.22322E-04 3345 0.542E-02 0.421E-02
DAV: 15 -0.811241429151E+03 0.10345E-04 -0.29924E-04 3270 0.555E-02 0.270E-02
DAV: 16 -0.811241422479E+03 0.66725E-05 -0.10229E-04 3000 0.257E-02 0.173E-02
DAV: 17 -0.811241420589E+03 0.18894E-05 -0.39616E-05 2550 0.147E-02
229 T= 624. E= -.80195903E+03 F= -.81124142E+03 E0= -.81127932E+03 EK= 0.92824E+01 SP= 0.00E+00 SK= 0.00E+00
230 T= 578. E= -.80230285E+03 F= -.81089333E+03 E0= -.81089333E+03 EK= 0.85905E+01 SP= 0.00E+00 SK= 0.00E+00
231 T= 549. E= -.80284587E+03 F= -.81100368E+03 E0= -.81100368E+03 EK= 0.81578E+01 SP= 0.00E+00 SK= 0.00E+00
232 T= 550. E= -.80279781E+03 F= -.81097379E+03 E0= -.81097379E+03 EK= 0.81760E+01 SP= 0.00E+00 SK= 0.00E+00
233 T= 567. E= -.80279334E+03 F= -.81121666E+03 E0= -.81121666E+03 EK= 0.84233E+01 SP= 0.00E+00 SK= 0.00E+00
234 T= 557. E= -.80310368E+03 F= -.81138643E+03 E0= -.81138643E+03 EK= 0.82827E+01 SP= 0.00E+00 SK= 0.00E+00
235 T= 529. E= -.80340354E+03 F= -.81126388E+03 E0= -.81126388E+03 EK= 0.78603E+01 SP= 0.00E+00 SK= 0.00E+00
236 T= 491. E= -.80367212E+03 F= -.81097641E+03 E0= -.81097641E+03 EK= 0.73043E+01 SP= 0.00E+00 SK= 0.00E+00
237 T= 475. E= -.80371417E+03 F= -.81078123E+03 E0= -.81078123E+03 EK= 0.70671E+01 SP= 0.00E+00 SK= 0.00E+00
238 T= 497. E= -.80372557E+03 F= -.81110876E+03 E0= -.81110876E+03 EK= 0.73832E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791383436395E+03 0.19858E+02 -0.63285E+03 2520 0.167E+02
DAV: 2 -0.815986733711E+03 -0.24603E+02 -0.24588E+02 3030 0.286E+01
DAV: 3 -0.816285188677E+03 -0.29845E+00 -0.29840E+00 2985 0.330E+00
DAV: 4 -0.816294561835E+03 -0.93732E-02 -0.93722E-02 3060 0.524E-01 0.148E+01
DAV: 5 -0.811902329010E+03 0.43922E+01 -0.57548E+00 2925 0.588E+00 0.773E+00
DAV: 6 -0.811039467702E+03 0.86286E+00 -0.57781E+00 2955 0.540E+00 0.231E+00
DAV: 7 -0.811103949568E+03 -0.64482E-01 -0.11078E+00 2970 0.236E+00 0.209E+00
DAV: 8 -0.811104696491E+03 -0.74692E-03 -0.99437E-02 2985 0.699E-01 0.118E+00
DAV: 9 -0.811100356152E+03 0.43403E-02 -0.35765E-02 2955 0.465E-01 0.540E-01
DAV: 10 -0.811097867237E+03 0.24889E-02 -0.88346E-03 3300 0.377E-01 0.235E-01
DAV: 11 -0.811097777579E+03 0.89657E-04 -0.11693E-02 2955 0.272E-01 0.176E-01
DAV: 12 -0.811097685879E+03 0.91701E-04 -0.14649E-03 2970 0.851E-02 0.125E-01
DAV: 13 -0.811097401284E+03 0.28459E-03 -0.45459E-04 3000 0.696E-02 0.775E-02
DAV: 14 -0.811097177776E+03 0.22351E-03 -0.37172E-04 3255 0.933E-02 0.476E-02
DAV: 15 -0.811096951058E+03 0.22672E-03 -0.36194E-04 3735 0.121E-01 0.282E-02
DAV: 16 -0.811096912593E+03 0.38465E-04 -0.69095E-04 2955 0.823E-02 0.257E-02
DAV: 17 -0.811096880155E+03 0.32438E-04 -0.11904E-04 3015 0.359E-02 0.222E-02
DAV: 18 -0.811096845560E+03 0.34595E-04 -0.19099E-05 2115 0.349E-02 0.164E-02
DAV: 19 -0.811096794510E+03 0.51051E-04 -0.11627E-04 3375 0.718E-02 0.105E-02
DAV: 20 -0.811096802834E+03 -0.83245E-05 -0.16297E-04 2940 0.284E-02 0.123E-02
DAV: 21 -0.811096802606E+03 0.22801E-06 -0.15241E-05 1815 0.837E-03
239 T= 515. E= -.80344019E+03 F= -.81109680E+03 E0= -.81110822E+03 EK= 0.76566E+01 SP= 0.00E+00 SK= 0.00E+00
240 T= 556. E= -.80341099E+03 F= -.81167543E+03 E0= -.81167543E+03 EK= 0.82644E+01 SP= 0.00E+00 SK= 0.00E+00
241 T= 586. E= -.80334444E+03 F= -.81205800E+03 E0= -.81205800E+03 EK= 0.87136E+01 SP= 0.00E+00 SK= 0.00E+00
242 T= 561. E= -.80333125E+03 F= -.81166831E+03 E0= -.81166831E+03 EK= 0.83371E+01 SP= 0.00E+00 SK= 0.00E+00
243 T= 542. E= -.80357860E+03 F= -.81163101E+03 E0= -.81163101E+03 EK= 0.80524E+01 SP= 0.00E+00 SK= 0.00E+00
244 T= 541. E= -.80324721E+03 F= -.81129624E+03 E0= -.81129624E+03 EK= 0.80490E+01 SP= 0.00E+00 SK= 0.00E+00
245 T= 518. E= -.80298413E+03 F= -.81068736E+03 E0= -.81068736E+03 EK= 0.77032E+01 SP= 0.00E+00 SK= 0.00E+00
246 T= 548. E= -.80317325E+03 F= -.81132023E+03 E0= -.81132023E+03 EK= 0.81470E+01 SP= 0.00E+00 SK= 0.00E+00
247 T= 546. E= -.80325012E+03 F= -.81136309E+03 E0= -.81136309E+03 EK= 0.81130E+01 SP= 0.00E+00 SK= 0.00E+00
248 T= 557. E= -.80293557E+03 F= -.81122219E+03 E0= -.81122219E+03 EK= 0.82866E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788484118720E+03 0.22613E+02 -0.68127E+03 2520 0.172E+02
DAV: 2 -0.816194433819E+03 -0.27710E+02 -0.27695E+02 3000 0.304E+01
DAV: 3 -0.816538982418E+03 -0.34455E+00 -0.34448E+00 3060 0.351E+00
DAV: 4 -0.816547855965E+03 -0.88735E-02 -0.88724E-02 3000 0.532E-01 0.148E+01
DAV: 5 -0.812446138555E+03 0.41017E+01 -0.54971E+00 2925 0.611E+00 0.769E+00
DAV: 6 -0.811673627013E+03 0.77251E+00 -0.55716E+00 2970 0.554E+00 0.241E+00
DAV: 7 -0.811706181755E+03 -0.32555E-01 -0.11407E+00 2985 0.265E+00 0.193E+00
DAV: 8 -0.811709365468E+03 -0.31837E-02 -0.14170E-01 2955 0.878E-01 0.905E-01
DAV: 9 -0.811703523783E+03 0.58417E-02 -0.24755E-02 3000 0.449E-01 0.519E-01
DAV: 10 -0.811700520205E+03 0.30036E-02 -0.11088E-02 3150 0.343E-01 0.217E-01
DAV: 11 -0.811699874664E+03 0.64554E-03 -0.60321E-03 3045 0.227E-01 0.131E-01
DAV: 12 -0.811699923676E+03 -0.49012E-04 -0.18809E-03 2955 0.941E-02 0.922E-02
DAV: 13 -0.811699762063E+03 0.16161E-03 -0.21848E-04 3000 0.511E-02 0.492E-02
DAV: 14 -0.811699628499E+03 0.13356E-03 -0.30677E-04 3240 0.803E-02 0.407E-02
DAV: 15 -0.811699595275E+03 0.33224E-04 -0.26545E-04 3210 0.518E-02 0.234E-02
DAV: 16 -0.811699595119E+03 0.15607E-06 -0.75805E-05 2850 0.186E-02
249 T= 615. E= -.80255149E+03 F= -.81169960E+03 E0= -.81172425E+03 EK= 0.91481E+01 SP= 0.00E+00 SK= 0.00E+00
250 T= 589. E= -.80261562E+03 F= -.81136488E+03 E0= -.81136488E+03 EK= 0.87493E+01 SP= 0.00E+00 SK= 0.00E+00
251 T= 606. E= -.80268381E+03 F= -.81168637E+03 E0= -.81168637E+03 EK= 0.90026E+01 SP= 0.00E+00 SK= 0.00E+00
252 T= 637. E= -.80285989E+03 F= -.81232336E+03 E0= -.81232336E+03 EK= 0.94635E+01 SP= 0.00E+00 SK= 0.00E+00
253 T= 614. E= -.80217461E+03 F= -.81130663E+03 E0= -.81130663E+03 EK= 0.91320E+01 SP= 0.00E+00 SK= 0.00E+00
254 T= 657. E= -.80243626E+03 F= -.81220308E+03 E0= -.81220308E+03 EK= 0.97668E+01 SP= 0.00E+00 SK= 0.00E+00
255 T= 616. E= -.80256085E+03 F= -.81172485E+03 E0= -.81172485E+03 EK= 0.91640E+01 SP= 0.00E+00 SK= 0.00E+00
256 T= 577. E= -.80299636E+03 F= -.81157235E+03 E0= -.81157235E+03 EK= 0.85760E+01 SP= 0.00E+00 SK= 0.00E+00
257 T= 565. E= -.80334352E+03 F= -.81174063E+03 E0= -.81174063E+03 EK= 0.83971E+01 SP= 0.00E+00 SK= 0.00E+00
258 T= 577. E= -.80282716E+03 F= -.81140829E+03 E0= -.81140829E+03 EK= 0.85811E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789365489049E+03 0.22334E+02 -0.69175E+03 2520 0.174E+02
DAV: 2 -0.816913487300E+03 -0.27548E+02 -0.27528E+02 2985 0.305E+01
DAV: 3 -0.817259754243E+03 -0.34627E+00 -0.34618E+00 2970 0.353E+00
DAV: 4 -0.817270321437E+03 -0.10567E-01 -0.10566E-01 3015 0.565E-01 0.156E+01
DAV: 5 -0.812663990142E+03 0.46063E+01 -0.57306E+00 2940 0.627E+00 0.823E+00
DAV: 6 -0.811664926807E+03 0.99906E+00 -0.64678E+00 2955 0.652E+00 0.253E+00
DAV: 7 -0.811712836673E+03 -0.47910E-01 -0.15633E+00 3000 0.301E+00 0.219E+00
DAV: 8 -0.811704894413E+03 0.79423E-02 -0.16635E-01 2955 0.886E-01 0.122E+00
DAV: 9 -0.811690588242E+03 0.14306E-01 -0.44756E-02 3000 0.538E-01 0.575E-01
DAV: 10 -0.811683339489E+03 0.72488E-02 -0.12465E-02 3255 0.559E-01 0.237E-01
DAV: 11 -0.811682163920E+03 0.11756E-02 -0.19758E-02 3000 0.446E-01 0.174E-01
DAV: 12 -0.811682206679E+03 -0.42759E-04 -0.53793E-03 2925 0.165E-01 0.156E-01
DAV: 13 -0.811681712767E+03 0.49391E-03 -0.84321E-04 3000 0.752E-02 0.771E-02
DAV: 14 -0.811681222748E+03 0.49002E-03 -0.11826E-03 3015 0.164E-01 0.596E-02
DAV: 15 -0.811681165276E+03 0.57472E-04 -0.82640E-04 3285 0.920E-02 0.328E-02
DAV: 16 -0.811681180244E+03 -0.14969E-04 -0.34398E-04 2820 0.394E-02 0.276E-02
DAV: 17 -0.811681175744E+03 0.45000E-05 -0.20542E-05 1995 0.106E-02
259 T= 607. E= -.80265449E+03 F= -.81168118E+03 E0= -.81169042E+03 EK= 0.90267E+01 SP= 0.00E+00 SK= 0.00E+00
260 T= 608. E= -.80269322E+03 F= -.81173584E+03 E0= -.81173584E+03 EK= 0.90426E+01 SP= 0.00E+00 SK= 0.00E+00
261 T= 626. E= -.80244451E+03 F= -.81174748E+03 E0= -.81174748E+03 EK= 0.93030E+01 SP= 0.00E+00 SK= 0.00E+00
262 T= 639. E= -.80206275E+03 F= -.81156838E+03 E0= -.81156838E+03 EK= 0.95056E+01 SP= 0.00E+00 SK= 0.00E+00
263 T= 654. E= -.80186769E+03 F= -.81158267E+03 E0= -.81158267E+03 EK= 0.97150E+01 SP= 0.00E+00 SK= 0.00E+00
264 T= 632. E= -.80113098E+03 F= -.81052472E+03 E0= -.81052472E+03 EK= 0.93937E+01 SP= 0.00E+00 SK= 0.00E+00
265 T= 605. E= -.80145773E+03 F= -.81044542E+03 E0= -.81044542E+03 EK= 0.89877E+01 SP= 0.00E+00 SK= 0.00E+00
266 T= 597. E= -.80168790E+03 F= -.81056744E+03 E0= -.81056744E+03 EK= 0.88795E+01 SP= 0.00E+00 SK= 0.00E+00
267 T= 627. E= -.80089776E+03 F= -.81021392E+03 E0= -.81021392E+03 EK= 0.93162E+01 SP= 0.00E+00 SK= 0.00E+00
268 T= 656. E= -.80077712E+03 F= -.81053225E+03 E0= -.81053225E+03 EK= 0.97551E+01 SP= 0.00E+00 SK= 0.00E+00
269 T= 596. E= -.80098314E+03 F= -.80984384E+03 E0= -.80984384E+03 EK= 0.88607E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.773953437627E+03 0.37728E+02 -0.88646E+03 2520 0.198E+02
DAV: 2 -0.815260651290E+03 -0.41307E+02 -0.41269E+02 3015 0.367E+01
DAV: 3 -0.815770467818E+03 -0.50982E+00 -0.50969E+00 2955 0.433E+00
DAV: 4 -0.815784168898E+03 -0.13701E-01 -0.13699E-01 3030 0.656E-01 0.165E+01
DAV: 5 -0.810222314352E+03 0.55619E+01 -0.63525E+00 2955 0.706E+00 0.870E+00
DAV: 6 -0.808958789495E+03 0.12635E+01 -0.80940E+00 2940 0.720E+00 0.255E+00
DAV: 7 -0.809029004410E+03 -0.70215E-01 -0.17505E+00 2925 0.306E+00 0.238E+00
DAV: 8 -0.809020893105E+03 0.81113E-02 -0.15640E-01 2955 0.840E-01 0.143E+00
DAV: 9 -0.809011045104E+03 0.98480E-02 -0.49904E-02 3000 0.534E-01 0.672E-01
DAV: 10 -0.809003483086E+03 0.75620E-02 -0.15602E-02 3255 0.530E-01 0.306E-01
DAV: 11 -0.809003054010E+03 0.42908E-03 -0.23113E-02 2985 0.404E-01 0.214E-01
DAV: 12 -0.809002981286E+03 0.72724E-04 -0.38749E-03 2940 0.139E-01 0.154E-01
DAV: 13 -0.809002602824E+03 0.37846E-03 -0.10157E-03 3000 0.790E-02 0.866E-02
DAV: 14 -0.809002412179E+03 0.19064E-03 -0.75550E-04 3150 0.105E-01 0.529E-02
DAV: 15 -0.809002353801E+03 0.58379E-04 -0.42751E-04 3555 0.837E-02 0.375E-02
DAV: 16 -0.809002363160E+03 -0.93594E-05 -0.34049E-04 2880 0.411E-02 0.206E-02
DAV: 17 -0.809002360569E+03 0.25915E-05 -0.20768E-05 2055 0.101E-02
270 T= 531. E= -.80110594E+03 F= -.80900236E+03 E0= -.80902528E+03 EK= 0.78964E+01 SP= 0.00E+00 SK= 0.00E+00
271 T= 538. E= -.80175627E+03 F= -.80974753E+03 E0= -.80974753E+03 EK= 0.79913E+01 SP= 0.00E+00 SK= 0.00E+00
272 T= 551. E= -.80148943E+03 F= -.80968142E+03 E0= -.80968142E+03 EK= 0.81920E+01 SP= 0.00E+00 SK= 0.00E+00
273 T= 579. E= -.80178533E+03 F= -.81039407E+03 E0= -.81039407E+03 EK= 0.86087E+01 SP= 0.00E+00 SK= 0.00E+00
274 T= 563. E= -.80219840E+03 F= -.81056399E+03 E0= -.81056399E+03 EK= 0.83656E+01 SP= 0.00E+00 SK= 0.00E+00
275 T= 532. E= -.80243603E+03 F= -.81035060E+03 E0= -.81035060E+03 EK= 0.79146E+01 SP= 0.00E+00 SK= 0.00E+00
276 T= 536. E= -.80225067E+03 F= -.81021532E+03 E0= -.81021532E+03 EK= 0.79647E+01 SP= 0.00E+00 SK= 0.00E+00
277 T= 565. E= -.80157996E+03 F= -.80997692E+03 E0= -.80997692E+03 EK= 0.83970E+01 SP= 0.00E+00 SK= 0.00E+00
278 T= 567. E= -.80159768E+03 F= -.81003199E+03 E0= -.81003199E+03 EK= 0.84343E+01 SP= 0.00E+00 SK= 0.00E+00
279 T= 559. E= -.80207965E+03 F= -.81039275E+03 E0= -.81039275E+03 EK= 0.83131E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791200294653E+03 0.17802E+02 -0.62828E+03 2520 0.166E+02
DAV: 2 -0.815388097193E+03 -0.24188E+02 -0.24168E+02 3030 0.285E+01
DAV: 3 -0.815681138855E+03 -0.29304E+00 -0.29297E+00 3000 0.324E+00
DAV: 4 -0.815689794331E+03 -0.86555E-02 -0.86542E-02 3060 0.512E-01 0.152E+01
DAV: 5 -0.811150770167E+03 0.45390E+01 -0.58460E+00 2955 0.654E+00 0.787E+00
DAV: 6 -0.810287444965E+03 0.86333E+00 -0.65467E+00 2940 0.629E+00 0.241E+00
DAV: 7 -0.810329684895E+03 -0.42240E-01 -0.12713E+00 2940 0.261E+00 0.218E+00
DAV: 8 -0.810330638314E+03 -0.95342E-03 -0.14781E-01 2955 0.851E-01 0.104E+00
DAV: 9 -0.810321559210E+03 0.90791E-02 -0.39592E-02 2955 0.495E-01 0.400E-01
DAV: 10 -0.810320238201E+03 0.13210E-02 -0.11689E-02 3390 0.376E-01 0.186E-01
DAV: 11 -0.810320429415E+03 -0.19121E-03 -0.79449E-03 2985 0.213E-01 0.145E-01
DAV: 12 -0.810320173225E+03 0.25619E-03 -0.95050E-04 2970 0.733E-02 0.809E-02
DAV: 13 -0.810320020062E+03 0.15316E-03 -0.39827E-04 3000 0.704E-02 0.375E-02
DAV: 14 -0.810319933411E+03 0.86652E-04 -0.18248E-04 3405 0.786E-02 0.285E-02
DAV: 15 -0.810319941704E+03 -0.82937E-05 -0.32208E-04 2970 0.448E-02 0.179E-02
DAV: 16 -0.810319938140E+03 0.35649E-05 -0.24635E-05 1965 0.117E-02
280 T= 564. E= -.80193847E+03 F= -.81031994E+03 E0= -.81032920E+03 EK= 0.83815E+01 SP= 0.00E+00 SK= 0.00E+00
281 T= 585. E= -.80194900E+03 F= -.81064830E+03 E0= -.81064830E+03 EK= 0.86993E+01 SP= 0.00E+00 SK= 0.00E+00
282 T= 573. E= -.80235313E+03 F= -.81087238E+03 E0= -.81087238E+03 EK= 0.85193E+01 SP= 0.00E+00 SK= 0.00E+00
283 T= 580. E= -.80226692E+03 F= -.81088973E+03 E0= -.81088973E+03 EK= 0.86228E+01 SP= 0.00E+00 SK= 0.00E+00
284 T= 590. E= -.80195760E+03 F= -.81072819E+03 E0= -.81072819E+03 EK= 0.87706E+01 SP= 0.00E+00 SK= 0.00E+00
285 T= 593. E= -.80227808E+03 F= -.81108702E+03 E0= -.81108702E+03 EK= 0.88089E+01 SP= 0.00E+00 SK= 0.00E+00
286 T= 569. E= -.80210825E+03 F= -.81056159E+03 E0= -.81056159E+03 EK= 0.84533E+01 SP= 0.00E+00 SK= 0.00E+00
287 T= 565. E= -.80226799E+03 F= -.81066042E+03 E0= -.81066042E+03 EK= 0.83924E+01 SP= 0.00E+00 SK= 0.00E+00
288 T= 580. E= -.80230264E+03 F= -.81093051E+03 E0= -.81093051E+03 EK= 0.86279E+01 SP= 0.00E+00 SK= 0.00E+00
289 T= 550. E= -.80237982E+03 F= -.81055866E+03 E0= -.81055866E+03 EK= 0.81788E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788310822621E+03 0.22009E+02 -0.67583E+03 2520 0.172E+02
DAV: 2 -0.815651229209E+03 -0.27340E+02 -0.27325E+02 3000 0.302E+01
DAV: 3 -0.815998283547E+03 -0.34705E+00 -0.34697E+00 2985 0.352E+00
DAV: 4 -0.816008856508E+03 -0.10573E-01 -0.10571E-01 3000 0.565E-01 0.152E+01
DAV: 5 -0.811556524640E+03 0.44523E+01 -0.54051E+00 2955 0.605E+00 0.809E+00
DAV: 6 -0.810592730573E+03 0.96379E+00 -0.63602E+00 3000 0.624E+00 0.243E+00
DAV: 7 -0.810646465809E+03 -0.53735E-01 -0.15156E+00 3000 0.280E+00 0.217E+00
DAV: 8 -0.810633014146E+03 0.13452E-01 -0.14484E-01 2955 0.852E-01 0.139E+00
DAV: 9 -0.810627139789E+03 0.58744E-02 -0.67389E-02 2985 0.645E-01 0.802E-01
DAV: 10 -0.810617385676E+03 0.97541E-02 -0.24083E-02 3105 0.487E-01 0.379E-01
DAV: 11 -0.810614852684E+03 0.25330E-02 -0.16157E-02 3195 0.375E-01 0.233E-01
DAV: 12 -0.810614790791E+03 0.61893E-04 -0.91316E-03 2970 0.235E-01 0.154E-01
DAV: 13 -0.810614560538E+03 0.23025E-03 -0.11883E-03 3015 0.910E-02 0.925E-02
DAV: 14 -0.810614243403E+03 0.31714E-03 -0.68315E-04 3000 0.851E-02 0.491E-02
DAV: 15 -0.810614107076E+03 0.13633E-03 -0.43882E-04 3270 0.866E-02 0.338E-02
DAV: 16 -0.810614089320E+03 0.17756E-04 -0.35398E-04 3120 0.568E-02 0.161E-02
DAV: 17 -0.810614093087E+03 -0.37666E-05 -0.79319E-05 2835 0.188E-02
290 T= 557. E= -.80232781E+03 F= -.81061409E+03 E0= -.81063825E+03 EK= 0.82863E+01 SP= 0.00E+00 SK= 0.00E+00
291 T= 559. E= -.80279393E+03 F= -.81110120E+03 E0= -.81110120E+03 EK= 0.83073E+01 SP= 0.00E+00 SK= 0.00E+00
292 T= 511. E= -.80327499E+03 F= -.81087390E+03 E0= -.81087390E+03 EK= 0.75989E+01 SP= 0.00E+00 SK= 0.00E+00
293 T= 524. E= -.80357617E+03 F= -.81136513E+03 E0= -.81136513E+03 EK= 0.77890E+01 SP= 0.00E+00 SK= 0.00E+00
294 T= 555. E= -.80295032E+03 F= -.81120499E+03 E0= -.81120499E+03 EK= 0.82547E+01 SP= 0.00E+00 SK= 0.00E+00
295 T= 556. E= -.80297132E+03 F= -.81124243E+03 E0= -.81124243E+03 EK= 0.82711E+01 SP= 0.00E+00 SK= 0.00E+00
296 T= 542. E= -.80388090E+03 F= -.81193306E+03 E0= -.81193306E+03 EK= 0.80522E+01 SP= 0.00E+00 SK= 0.00E+00
297 T= 484. E= -.80374695E+03 F= -.81094873E+03 E0= -.81094873E+03 EK= 0.72018E+01 SP= 0.00E+00 SK= 0.00E+00
298 T= 469. E= -.80417612E+03 F= -.81115340E+03 E0= -.81115340E+03 EK= 0.69773E+01 SP= 0.00E+00 SK= 0.00E+00
299 T= 443. E= -.80438998E+03 F= -.81098213E+03 E0= -.81098213E+03 EK= 0.65921E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789876159505E+03 0.20738E+02 -0.62910E+03 2520 0.164E+02
DAV: 2 -0.815782308604E+03 -0.25906E+02 -0.25885E+02 2955 0.292E+01
DAV: 3 -0.816130069774E+03 -0.34776E+00 -0.34767E+00 2985 0.353E+00
DAV: 4 -0.816140415975E+03 -0.10346E-01 -0.10344E-01 2970 0.551E-01 0.154E+01
DAV: 5 -0.811636212028E+03 0.45042E+01 -0.53049E+00 3060 0.599E+00 0.830E+00
DAV: 6 -0.810640341174E+03 0.99587E+00 -0.67068E+00 2985 0.657E+00 0.225E+00
DAV: 7 -0.810708452513E+03 -0.68111E-01 -0.15391E+00 2970 0.276E+00 0.209E+00
DAV: 8 -0.810702221221E+03 0.62313E-02 -0.12638E-01 2955 0.762E-01 0.121E+00
DAV: 9 -0.810690316950E+03 0.11904E-01 -0.54478E-02 2985 0.514E-01 0.552E-01
DAV: 10 -0.810686796080E+03 0.35209E-02 -0.13348E-02 3210 0.441E-01 0.264E-01
DAV: 11 -0.810686390823E+03 0.40526E-03 -0.17780E-02 3000 0.375E-01 0.179E-01
DAV: 12 -0.810686021340E+03 0.36948E-03 -0.40121E-03 3000 0.166E-01 0.884E-02
DAV: 13 -0.810685918934E+03 0.10241E-03 -0.62198E-04 3015 0.626E-02 0.579E-02
DAV: 14 -0.810685746994E+03 0.17194E-03 -0.24785E-04 3075 0.765E-02 0.288E-02
DAV: 15 -0.810685713588E+03 0.33406E-04 -0.32034E-04 3270 0.637E-02 0.180E-02
DAV: 16 -0.810685726897E+03 -0.13309E-04 -0.17695E-04 2880 0.298E-02 0.253E-02
DAV: 17 -0.810685719729E+03 0.71683E-05 -0.16636E-05 1920 0.902E-03
300 T= 447. E= -.80403643E+03 F= -.81068572E+03 E0= -.81069168E+03 EK= 0.66493E+01 SP= 0.00E+00 SK= 0.00E+00
301 T= 481. E= -.80423848E+03 F= -.81138150E+03 E0= -.81138150E+03 EK= 0.71430E+01 SP= 0.00E+00 SK= 0.00E+00
302 T= 477. E= -.80410302E+03 F= -.81119015E+03 E0= -.81119015E+03 EK= 0.70871E+01 SP= 0.00E+00 SK= 0.00E+00
303 T= 484. E= -.80401069E+03 F= -.81120484E+03 E0= -.81120484E+03 EK= 0.71942E+01 SP= 0.00E+00 SK= 0.00E+00
304 T= 471. E= -.80389764E+03 F= -.81089456E+03 E0= -.81089456E+03 EK= 0.69969E+01 SP= 0.00E+00 SK= 0.00E+00
305 T= 492. E= -.80375731E+03 F= -.81107805E+03 E0= -.81107805E+03 EK= 0.73207E+01 SP= 0.00E+00 SK= 0.00E+00
306 T= 500. E= -.80342027E+03 F= -.81085561E+03 E0= -.81085561E+03 EK= 0.74353E+01 SP= 0.00E+00 SK= 0.00E+00
307 T= 518. E= -.80344924E+03 F= -.81114782E+03 E0= -.81114782E+03 EK= 0.76986E+01 SP= 0.00E+00 SK= 0.00E+00
308 T= 533. E= -.80353076E+03 F= -.81145157E+03 E0= -.81145157E+03 EK= 0.79208E+01 SP= 0.00E+00 SK= 0.00E+00
309 T= 541. E= -.80349294E+03 F= -.81152813E+03 E0= -.81152813E+03 EK= 0.80352E+01 SP= 0.00E+00 SK= 0.00E+00
310 T= 538. E= -.80370249E+03 F= -.81169960E+03 E0= -.81169960E+03 EK= 0.79971E+01 SP= 0.00E+00 SK= 0.00E+00
311 T= 558. E= -.80388070E+03 F= -.81217126E+03 E0= -.81217126E+03 EK= 0.82906E+01 SP= 0.00E+00 SK= 0.00E+00
312 T= 529. E= -.80407325E+03 F= -.81193391E+03 E0= -.81193391E+03 EK= 0.78607E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.777773227041E+03 0.32912E+02 -0.85409E+03 2520 0.193E+02
DAV: 2 -0.817002255583E+03 -0.39229E+02 -0.39201E+02 3000 0.359E+01
DAV: 3 -0.817520458069E+03 -0.51820E+00 -0.51808E+00 2970 0.435E+00
DAV: 4 -0.817535466098E+03 -0.15008E-01 -0.15006E-01 3000 0.679E-01 0.160E+01
DAV: 5 -0.812832737501E+03 0.47027E+01 -0.59945E+00 2940 0.634E+00 0.848E+00
DAV: 6 -0.811929129048E+03 0.90361E+00 -0.67353E+00 2970 0.595E+00 0.264E+00
DAV: 7 -0.811973316400E+03 -0.44187E-01 -0.12492E+00 2940 0.280E+00 0.212E+00
DAV: 8 -0.811971077938E+03 0.22385E-02 -0.17255E-01 2985 0.916E-01 0.120E+00
DAV: 9 -0.811969139045E+03 0.19389E-02 -0.91404E-02 3210 0.834E-01 0.932E-01
DAV: 10 -0.811963863981E+03 0.52751E-02 -0.29931E-02 3015 0.458E-01 0.485E-01
DAV: 11 -0.811960828414E+03 0.30356E-02 -0.13315E-02 3030 0.325E-01 0.190E-01
DAV: 12 -0.811960899714E+03 -0.71300E-04 -0.74293E-03 2955 0.196E-01 0.111E-01
DAV: 13 -0.811960892016E+03 0.76978E-05 -0.82896E-04 3000 0.687E-02 0.746E-02
DAV: 14 -0.811960814135E+03 0.77882E-04 -0.28165E-04 3015 0.521E-02 0.379E-02
DAV: 15 -0.811960805186E+03 0.89481E-05 -0.16957E-04 3015 0.346E-02 0.210E-02
DAV: 16 -0.811960794335E+03 0.10851E-04 -0.38100E-05 2625 0.265E-02 0.136E-02
DAV: 17 -0.811960792136E+03 0.21993E-05 -0.44871E-05 2775 0.189E-02
313 T= 531. E= -.80407262E+03 F= -.81196079E+03 E0= -.81198642E+03 EK= 0.78882E+01 SP= 0.00E+00 SK= 0.00E+00
314 T= 569. E= -.80374211E+03 F= -.81219397E+03 E0= -.81219397E+03 EK= 0.84519E+01 SP= 0.00E+00 SK= 0.00E+00
315 T= 551. E= -.80328149E+03 F= -.81147308E+03 E0= -.81147308E+03 EK= 0.81916E+01 SP= 0.00E+00 SK= 0.00E+00
316 T= 548. E= -.80357611E+03 F= -.81172372E+03 E0= -.81172372E+03 EK= 0.81476E+01 SP= 0.00E+00 SK= 0.00E+00
317 T= 528. E= -.80340078E+03 F= -.81124757E+03 E0= -.81124757E+03 EK= 0.78468E+01 SP= 0.00E+00 SK= 0.00E+00
318 T= 527. E= -.80324566E+03 F= -.81107768E+03 E0= -.81107768E+03 EK= 0.78320E+01 SP= 0.00E+00 SK= 0.00E+00
319 T= 544. E= -.80337577E+03 F= -.81146776E+03 E0= -.81146776E+03 EK= 0.80920E+01 SP= 0.00E+00 SK= 0.00E+00
320 T= 540. E= -.80295634E+03 F= -.81097807E+03 E0= -.81097807E+03 EK= 0.80217E+01 SP= 0.00E+00 SK= 0.00E+00
321 T= 582. E= -.80330159E+03 F= -.81194789E+03 E0= -.81194789E+03 EK= 0.86463E+01 SP= 0.00E+00 SK= 0.00E+00
322 T= 561. E= -.80342332E+03 F= -.81175651E+03 E0= -.81175651E+03 EK= 0.83332E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788140334164E+03 0.23820E+02 -0.68261E+03 2520 0.173E+02
DAV: 2 -0.816113350248E+03 -0.27973E+02 -0.27957E+02 3015 0.304E+01
DAV: 3 -0.816452261940E+03 -0.33891E+00 -0.33883E+00 2970 0.353E+00
DAV: 4 -0.816462462355E+03 -0.10200E-01 -0.10199E-01 3030 0.550E-01 0.150E+01
DAV: 5 -0.812133553642E+03 0.43289E+01 -0.50383E+00 2955 0.572E+00 0.787E+00
DAV: 6 -0.811156394322E+03 0.97716E+00 -0.59153E+00 2955 0.562E+00 0.223E+00
DAV: 7 -0.811209997490E+03 -0.53603E-01 -0.12129E+00 2985 0.261E+00 0.189E+00
DAV: 8 -0.811205146880E+03 0.48506E-02 -0.12178E-01 2985 0.778E-01 0.112E+00
DAV: 9 -0.811196941602E+03 0.82053E-02 -0.36128E-02 3000 0.540E-01 0.626E-01
DAV: 10 -0.811188727832E+03 0.82138E-02 -0.18788E-02 3465 0.603E-01 0.270E-01
DAV: 11 -0.811188350541E+03 0.37729E-03 -0.12705E-02 2985 0.269E-01 0.188E-01
DAV: 12 -0.811188208554E+03 0.14199E-03 -0.24649E-03 2985 0.116E-01 0.113E-01
DAV: 13 -0.811187911196E+03 0.29736E-03 -0.58823E-04 3075 0.865E-02 0.750E-02
DAV: 14 -0.811187758498E+03 0.15270E-03 -0.59737E-04 3135 0.879E-02 0.408E-02
DAV: 15 -0.811187726382E+03 0.32116E-04 -0.27822E-04 3255 0.513E-02 0.288E-02
DAV: 16 -0.811187715434E+03 0.10948E-04 -0.11962E-04 3000 0.303E-02 0.134E-02
DAV: 17 -0.811187712316E+03 0.31183E-05 -0.16488E-05 2115 0.169E-02
323 T= 504. E= -.80369552E+03 F= -.81118771E+03 E0= -.81121607E+03 EK= 0.74922E+01 SP= 0.00E+00 SK= 0.00E+00
324 T= 537. E= -.80360843E+03 F= -.81159000E+03 E0= -.81159000E+03 EK= 0.79816E+01 SP= 0.00E+00 SK= 0.00E+00
325 T= 564. E= -.80345284E+03 F= -.81183444E+03 E0= -.81183444E+03 EK= 0.83816E+01 SP= 0.00E+00 SK= 0.00E+00
326 T= 523. E= -.80381502E+03 F= -.81158518E+03 E0= -.81158518E+03 EK= 0.77702E+01 SP= 0.00E+00 SK= 0.00E+00
327 T= 583. E= -.80390395E+03 F= -.81256319E+03 E0= -.81256319E+03 EK= 0.86592E+01 SP= 0.00E+00 SK= 0.00E+00
328 T= 585. E= -.80344650E+03 F= -.81214156E+03 E0= -.81214156E+03 EK= 0.86951E+01 SP= 0.00E+00 SK= 0.00E+00
329 T= 556. E= -.80342183E+03 F= -.81168060E+03 E0= -.81168060E+03 EK= 0.82588E+01 SP= 0.00E+00 SK= 0.00E+00
330 T= 581. E= -.80365723E+03 F= -.81229296E+03 E0= -.81229296E+03 EK= 0.86357E+01 SP= 0.00E+00 SK= 0.00E+00
331 T= 529. E= -.80362790E+03 F= -.81148784E+03 E0= -.81148784E+03 EK= 0.78599E+01 SP= 0.00E+00 SK= 0.00E+00
332 T= 520. E= -.80385218E+03 F= -.81157999E+03 E0= -.81157999E+03 EK= 0.77278E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784995631145E+03 0.26192E+02 -0.72792E+03 2520 0.178E+02
DAV: 2 -0.816196025117E+03 -0.31200E+02 -0.31181E+02 3000 0.320E+01
DAV: 3 -0.816594949043E+03 -0.39892E+00 -0.39883E+00 3000 0.381E+00
DAV: 4 -0.816606561459E+03 -0.11612E-01 -0.11611E-01 3000 0.595E-01 0.154E+01
DAV: 5 -0.812402309326E+03 0.42043E+01 -0.49795E+00 2985 0.566E+00 0.827E+00
DAV: 6 -0.811460326336E+03 0.94198E+00 -0.62023E+00 2955 0.592E+00 0.222E+00
DAV: 7 -0.811525085799E+03 -0.64759E-01 -0.13146E+00 2985 0.265E+00 0.196E+00
DAV: 8 -0.811521211024E+03 0.38748E-02 -0.11960E-01 3000 0.745E-01 0.116E+00
DAV: 9 -0.811514431381E+03 0.67796E-02 -0.40500E-02 2970 0.488E-01 0.597E-01
DAV: 10 -0.811509056809E+03 0.53746E-02 -0.12210E-02 3195 0.529E-01 0.266E-01
DAV: 11 -0.811509023579E+03 0.33230E-04 -0.16655E-02 2985 0.354E-01 0.211E-01
DAV: 12 -0.811508794146E+03 0.22943E-03 -0.35315E-03 3000 0.146E-01 0.142E-01
DAV: 13 -0.811508377113E+03 0.41703E-03 -0.10189E-03 3000 0.893E-02 0.764E-02
DAV: 14 -0.811508200487E+03 0.17663E-03 -0.54767E-04 3150 0.878E-02 0.458E-02
DAV: 15 -0.811508042802E+03 0.15769E-03 -0.23349E-04 3690 0.119E-01 0.294E-02
DAV: 16 -0.811508068392E+03 -0.25590E-04 -0.52467E-04 2985 0.543E-02 0.254E-02
DAV: 17 -0.811508067484E+03 0.90785E-06 -0.40999E-05 2355 0.129E-02
333 T= 498. E= -.80410086E+03 F= -.81150807E+03 E0= -.81152702E+03 EK= 0.74072E+01 SP= 0.00E+00 SK= 0.00E+00
334 T= 445. E= -.80413402E+03 F= -.81075534E+03 E0= -.81075534E+03 EK= 0.66213E+01 SP= 0.00E+00 SK= 0.00E+00
335 T= 470. E= -.80388270E+03 F= -.81086749E+03 E0= -.81086749E+03 EK= 0.69848E+01 SP= 0.00E+00 SK= 0.00E+00
336 T= 475. E= -.80354394E+03 F= -.81059965E+03 E0= -.81059965E+03 EK= 0.70557E+01 SP= 0.00E+00 SK= 0.00E+00
337 T= 501. E= -.80366515E+03 F= -.81111931E+03 E0= -.81111931E+03 EK= 0.74542E+01 SP= 0.00E+00 SK= 0.00E+00
338 T= 538. E= -.80292967E+03 F= -.81093144E+03 E0= -.81093144E+03 EK= 0.80018E+01 SP= 0.00E+00 SK= 0.00E+00
339 T= 539. E= -.80293533E+03 F= -.81095042E+03 E0= -.81095042E+03 EK= 0.80151E+01 SP= 0.00E+00 SK= 0.00E+00
340 T= 501. E= -.80336371E+03 F= -.81081133E+03 E0= -.81081133E+03 EK= 0.74476E+01 SP= 0.00E+00 SK= 0.00E+00
341 T= 504. E= -.80340807E+03 F= -.81090590E+03 E0= -.81090590E+03 EK= 0.74978E+01 SP= 0.00E+00 SK= 0.00E+00
342 T= 534. E= -.80346371E+03 F= -.81140880E+03 E0= -.81140880E+03 EK= 0.79451E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.794074790395E+03 0.17433E+02 -0.56664E+03 2520 0.158E+02
DAV: 2 -0.815574417613E+03 -0.21500E+02 -0.21487E+02 3000 0.267E+01
DAV: 3 -0.815845967369E+03 -0.27155E+00 -0.27149E+00 3015 0.315E+00
DAV: 4 -0.815854331815E+03 -0.83644E-02 -0.83634E-02 3045 0.495E-01 0.141E+01
DAV: 5 -0.812024660416E+03 0.38297E+01 -0.45791E+00 3015 0.576E+00 0.749E+00
DAV: 6 -0.811252135291E+03 0.77253E+00 -0.59470E+00 2955 0.598E+00 0.213E+00
DAV: 7 -0.811299348068E+03 -0.47213E-01 -0.11613E+00 2955 0.235E+00 0.211E+00
DAV: 8 -0.811292097259E+03 0.72508E-02 -0.10954E-01 2985 0.707E-01 0.129E+00
DAV: 9 -0.811288182480E+03 0.39148E-02 -0.29207E-02 2985 0.429E-01 0.651E-01
DAV: 10 -0.811285623064E+03 0.25594E-02 -0.13035E-02 3315 0.383E-01 0.249E-01
DAV: 11 -0.811285168109E+03 0.45495E-03 -0.90876E-03 2985 0.241E-01 0.148E-01
DAV: 12 -0.811285068803E+03 0.99306E-04 -0.17527E-03 2985 0.106E-01 0.844E-02
DAV: 13 -0.811284995199E+03 0.73604E-04 -0.51417E-04 3045 0.677E-02 0.461E-02
DAV: 14 -0.811284937042E+03 0.58157E-04 -0.12743E-04 3285 0.498E-02 0.261E-02
DAV: 15 -0.811284899437E+03 0.37606E-04 -0.99679E-05 3195 0.489E-02 0.108E-02
DAV: 16 -0.811284899824E+03 -0.38776E-06 -0.11449E-04 3000 0.301E-02 0.163E-02
DAV: 17 -0.811284897668E+03 0.21560E-05 -0.14821E-05 1950 0.905E-03
343 T= 543. E= -.80321541E+03 F= -.81128490E+03 E0= -.81129834E+03 EK= 0.80695E+01 SP= 0.00E+00 SK= 0.00E+00
344 T= 585. E= -.80295515E+03 F= -.81165627E+03 E0= -.81165627E+03 EK= 0.87011E+01 SP= 0.00E+00 SK= 0.00E+00
345 T= 599. E= -.80308357E+03 F= -.81199317E+03 E0= -.81199317E+03 EK= 0.89096E+01 SP= 0.00E+00 SK= 0.00E+00
346 T= 600. E= -.80315073E+03 F= -.81206800E+03 E0= -.81206800E+03 EK= 0.89173E+01 SP= 0.00E+00 SK= 0.00E+00
347 T= 568. E= -.80278604E+03 F= -.81122684E+03 E0= -.81122684E+03 EK= 0.84408E+01 SP= 0.00E+00 SK= 0.00E+00
348 T= 556. E= -.80292737E+03 F= -.81118514E+03 E0= -.81118514E+03 EK= 0.82578E+01 SP= 0.00E+00 SK= 0.00E+00
349 T= 524. E= -.80239860E+03 F= -.81019061E+03 E0= -.81019061E+03 EK= 0.77920E+01 SP= 0.00E+00 SK= 0.00E+00
350 T= 512. E= -.80228394E+03 F= -.80989442E+03 E0= -.80989442E+03 EK= 0.76105E+01 SP= 0.00E+00 SK= 0.00E+00
351 T= 539. E= -.80219975E+03 F= -.81020568E+03 E0= -.81020568E+03 EK= 0.80059E+01 SP= 0.00E+00 SK= 0.00E+00
352 T= 570. E= -.80131002E+03 F= -.80978528E+03 E0= -.80978528E+03 EK= 0.84753E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787097501500E+03 0.24187E+02 -0.72100E+03 2520 0.178E+02
DAV: 2 -0.815973189677E+03 -0.28876E+02 -0.28859E+02 3000 0.310E+01
DAV: 3 -0.816325696532E+03 -0.35251E+00 -0.35242E+00 2970 0.359E+00
DAV: 4 -0.816336349122E+03 -0.10653E-01 -0.10651E-01 3015 0.569E-01 0.155E+01
DAV: 5 -0.811582528988E+03 0.47538E+01 -0.60183E+00 3000 0.635E+00 0.823E+00
DAV: 6 -0.810663965575E+03 0.91856E+00 -0.73231E+00 2985 0.641E+00 0.238E+00
DAV: 7 -0.810711726934E+03 -0.47761E-01 -0.14458E+00 2940 0.277E+00 0.207E+00
DAV: 8 -0.810711275169E+03 0.45176E-03 -0.13485E-01 2985 0.807E-01 0.121E+00
DAV: 9 -0.810708687196E+03 0.25880E-02 -0.34360E-02 2955 0.527E-01 0.628E-01
DAV: 10 -0.810701535630E+03 0.71516E-02 -0.24641E-02 3030 0.470E-01 0.230E-01
DAV: 11 -0.810701336747E+03 0.19888E-03 -0.11779E-02 3030 0.273E-01 0.142E-01
DAV: 12 -0.810701296795E+03 0.39952E-04 -0.22252E-03 2970 0.109E-01 0.946E-02
DAV: 13 -0.810701118600E+03 0.17820E-03 -0.41667E-04 3000 0.652E-02 0.491E-02
DAV: 14 -0.810701011734E+03 0.10687E-03 -0.32141E-04 3225 0.756E-02 0.290E-02
DAV: 15 -0.810700986266E+03 0.25468E-04 -0.20149E-04 3375 0.502E-02 0.192E-02
DAV: 16 -0.810700988198E+03 -0.19322E-05 -0.10389E-04 2955 0.249E-02 0.131E-02
DAV: 17 -0.810700986377E+03 0.18208E-05 -0.63513E-06 1770 0.669E-03
353 T= 617. E= -.80152417E+03 F= -.81070099E+03 E0= -.81072193E+03 EK= 0.91768E+01 SP= 0.00E+00 SK= 0.00E+00
354 T= 565. E= -.80199911E+03 F= -.81039834E+03 E0= -.81039834E+03 EK= 0.83992E+01 SP= 0.00E+00 SK= 0.00E+00
355 T= 501. E= -.80274246E+03 F= -.81018371E+03 E0= -.81018371E+03 EK= 0.74413E+01 SP= 0.00E+00 SK= 0.00E+00
356 T= 504. E= -.80315592E+03 F= -.81064163E+03 E0= -.81064163E+03 EK= 0.74857E+01 SP= 0.00E+00 SK= 0.00E+00
357 T= 509. E= -.80277764E+03 F= -.81034041E+03 E0= -.81034041E+03 EK= 0.75628E+01 SP= 0.00E+00 SK= 0.00E+00
358 T= 539. E= -.80262460E+03 F= -.81063417E+03 E0= -.81063417E+03 EK= 0.80096E+01 SP= 0.00E+00 SK= 0.00E+00
359 T= 522. E= -.80276138E+03 F= -.81052228E+03 E0= -.81052228E+03 EK= 0.77609E+01 SP= 0.00E+00 SK= 0.00E+00
360 T= 496. E= -.80233303E+03 F= -.80970253E+03 E0= -.80970253E+03 EK= 0.73695E+01 SP= 0.00E+00 SK= 0.00E+00
361 T= 537. E= -.80223816E+03 F= -.81022568E+03 E0= -.81022568E+03 EK= 0.79875E+01 SP= 0.00E+00 SK= 0.00E+00
362 T= 562. E= -.80241038E+03 F= -.81077039E+03 E0= -.81077039E+03 EK= 0.83600E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.790131595248E+03 0.20569E+02 -0.64616E+03 2520 0.169E+02
DAV: 2 -0.815322831686E+03 -0.25191E+02 -0.25176E+02 3000 0.289E+01
DAV: 3 -0.815630490838E+03 -0.30766E+00 -0.30759E+00 3000 0.336E+00
DAV: 4 -0.815639445404E+03 -0.89546E-02 -0.89532E-02 2985 0.521E-01 0.154E+01
DAV: 5 -0.811398690341E+03 0.42408E+01 -0.53790E+00 3000 0.610E+00 0.810E+00
DAV: 6 -0.810590676395E+03 0.80801E+00 -0.62044E+00 2970 0.577E+00 0.239E+00
DAV: 7 -0.810631494002E+03 -0.40818E-01 -0.11654E+00 2940 0.265E+00 0.200E+00
DAV: 8 -0.810636978289E+03 -0.54843E-02 -0.12689E-01 2985 0.916E-01 0.105E+00
DAV: 9 -0.810632290459E+03 0.46878E-02 -0.29482E-02 2955 0.449E-01 0.519E-01
DAV: 10 -0.810629524313E+03 0.27661E-02 -0.13813E-02 3030 0.331E-01 0.171E-01
DAV: 11 -0.810629710034E+03 -0.18572E-03 -0.80555E-03 2985 0.233E-01 0.118E-01
DAV: 12 -0.810629685346E+03 0.24687E-04 -0.10224E-03 2970 0.727E-02 0.793E-02
DAV: 13 -0.810629636814E+03 0.48533E-04 -0.29023E-04 3000 0.420E-02 0.418E-02
DAV: 14 -0.810629612049E+03 0.24765E-04 -0.15543E-04 3135 0.562E-02 0.259E-02
DAV: 15 -0.810629598911E+03 0.13138E-04 -0.12175E-04 3210 0.365E-02 0.175E-02
DAV: 16 -0.810629598412E+03 0.49875E-06 -0.38103E-05 2475 0.135E-02
363 T= 595. E= -.80178870E+03 F= -.81062960E+03 E0= -.81064337E+03 EK= 0.88409E+01 SP= 0.00E+00 SK= 0.00E+00
364 T= 648. E= -.80192061E+03 F= -.81155379E+03 E0= -.81155379E+03 EK= 0.96332E+01 SP= 0.00E+00 SK= 0.00E+00
365 T= 629. E= -.80202332E+03 F= -.81137851E+03 E0= -.81137851E+03 EK= 0.93552E+01 SP= 0.00E+00 SK= 0.00E+00
366 T= 597. E= -.80195376E+03 F= -.81082604E+03 E0= -.81082604E+03 EK= 0.88723E+01 SP= 0.00E+00 SK= 0.00E+00
367 T= 587. E= -.80223198E+03 F= -.81096433E+03 E0= -.81096433E+03 EK= 0.87323E+01 SP= 0.00E+00 SK= 0.00E+00
368 T= 533. E= -.80244096E+03 F= -.81037062E+03 E0= -.81037062E+03 EK= 0.79297E+01 SP= 0.00E+00 SK= 0.00E+00
369 T= 549. E= -.80254198E+03 F= -.81070069E+03 E0= -.81070069E+03 EK= 0.81587E+01 SP= 0.00E+00 SK= 0.00E+00
370 T= 533. E= -.80220209E+03 F= -.81011794E+03 E0= -.81011794E+03 EK= 0.79159E+01 SP= 0.00E+00 SK= 0.00E+00
371 T= 516. E= -.80246294E+03 F= -.81012698E+03 E0= -.81012698E+03 EK= 0.76640E+01 SP= 0.00E+00 SK= 0.00E+00
372 T= 512. E= -.80231496E+03 F= -.80992412E+03 E0= -.80992412E+03 EK= 0.76092E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779548751009E+03 0.31081E+02 -0.78523E+03 2520 0.185E+02
DAV: 2 -0.815365882108E+03 -0.35817E+02 -0.35795E+02 3015 0.343E+01
DAV: 3 -0.815820538863E+03 -0.45466E+00 -0.45455E+00 3000 0.410E+00
DAV: 4 -0.815833274399E+03 -0.12736E-01 -0.12733E-01 3015 0.627E-01 0.158E+01
DAV: 5 -0.810833111536E+03 0.50002E+01 -0.65445E+00 2895 0.659E+00 0.813E+00
DAV: 6 -0.809851606942E+03 0.98150E+00 -0.66398E+00 2985 0.587E+00 0.267E+00
DAV: 7 -0.809893468596E+03 -0.41862E-01 -0.12594E+00 2955 0.280E+00 0.234E+00
DAV: 8 -0.809886589426E+03 0.68792E-02 -0.14095E-01 3045 0.104E+00 0.137E+00
DAV: 9 -0.809884844871E+03 0.17446E-02 -0.66018E-02 2970 0.590E-01 0.691E-01
DAV: 10 -0.809878298090E+03 0.65468E-02 -0.18782E-02 3105 0.461E-01 0.238E-01
DAV: 11 -0.809878477835E+03 -0.17974E-03 -0.13410E-02 2955 0.273E-01 0.149E-01
DAV: 12 -0.809878444653E+03 0.33182E-04 -0.12866E-03 3045 0.838E-02 0.921E-02
DAV: 13 -0.809878384828E+03 0.59825E-04 -0.42210E-04 3000 0.540E-02 0.431E-02
DAV: 14 -0.809878345194E+03 0.39634E-04 -0.19108E-04 3090 0.534E-02 0.249E-02
DAV: 15 -0.809878325231E+03 0.19963E-04 -0.11792E-04 3405 0.397E-02 0.165E-02
DAV: 16 -0.809878324482E+03 0.74890E-06 -0.65562E-05 2940 0.199E-02
373 T= 513. E= -.80225865E+03 F= -.80987832E+03 E0= -.80990356E+03 EK= 0.76197E+01 SP= 0.00E+00 SK= 0.00E+00
374 T= 521. E= -.80271031E+03 F= -.81045264E+03 E0= -.81045264E+03 EK= 0.77423E+01 SP= 0.00E+00 SK= 0.00E+00
375 T= 501. E= -.80325053E+03 F= -.81069534E+03 E0= -.81069534E+03 EK= 0.74448E+01 SP= 0.00E+00 SK= 0.00E+00
376 T= 496. E= -.80335656E+03 F= -.81073475E+03 E0= -.81073475E+03 EK= 0.73782E+01 SP= 0.00E+00 SK= 0.00E+00
377 T= 501. E= -.80367800E+03 F= -.81112118E+03 E0= -.81112118E+03 EK= 0.74432E+01 SP= 0.00E+00 SK= 0.00E+00
378 T= 468. E= -.80365588E+03 F= -.81060594E+03 E0= -.81060594E+03 EK= 0.69501E+01 SP= 0.00E+00 SK= 0.00E+00
379 T= 479. E= -.80328044E+03 F= -.81039894E+03 E0= -.81039894E+03 EK= 0.71185E+01 SP= 0.00E+00 SK= 0.00E+00
380 T= 478. E= -.80325315E+03 F= -.81035422E+03 E0= -.81035422E+03 EK= 0.71011E+01 SP= 0.00E+00 SK= 0.00E+00
381 T= 446. E= -.80328466E+03 F= -.80991987E+03 E0= -.80991987E+03 EK= 0.66352E+01 SP= 0.00E+00 SK= 0.00E+00
382 T= 474. E= -.80298166E+03 F= -.81002101E+03 E0= -.81002101E+03 EK= 0.70393E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789608702631E+03 0.20270E+02 -0.61481E+03 2520 0.165E+02
DAV: 2 -0.814548419622E+03 -0.24940E+02 -0.24926E+02 3000 0.287E+01
DAV: 3 -0.814858931909E+03 -0.31051E+00 -0.31045E+00 2955 0.340E+00
DAV: 4 -0.814868342621E+03 -0.94107E-02 -0.94095E-02 3000 0.535E-01 0.150E+01
DAV: 5 -0.810727226976E+03 0.41411E+01 -0.55712E+00 2925 0.599E+00 0.780E+00
DAV: 6 -0.809891821568E+03 0.83541E+00 -0.57718E+00 2985 0.564E+00 0.251E+00
DAV: 7 -0.809931438123E+03 -0.39617E-01 -0.11371E+00 2985 0.252E+00 0.225E+00
DAV: 8 -0.809928043855E+03 0.33943E-02 -0.14235E-01 2985 0.782E-01 0.132E+00
DAV: 9 -0.809925310550E+03 0.27333E-02 -0.41484E-02 2970 0.487E-01 0.647E-01
DAV: 10 -0.809921230028E+03 0.40805E-02 -0.15314E-02 3270 0.392E-01 0.248E-01
DAV: 11 -0.809921027021E+03 0.20301E-03 -0.11159E-02 2970 0.259E-01 0.146E-01
DAV: 12 -0.809921052367E+03 -0.25347E-04 -0.17497E-03 3000 0.934E-02 0.883E-02
DAV: 13 -0.809921005833E+03 0.46534E-04 -0.41626E-04 3015 0.548E-02 0.457E-02
DAV: 14 -0.809920975807E+03 0.30026E-04 -0.19264E-04 3105 0.523E-02 0.228E-02
DAV: 15 -0.809920958027E+03 0.17779E-04 -0.98404E-05 3225 0.362E-02 0.147E-02
DAV: 16 -0.809920956807E+03 0.12200E-05 -0.58483E-05 2955 0.204E-02
383 T= 496. E= -.80254988E+03 F= -.80992096E+03 E0= -.80993724E+03 EK= 0.73711E+01 SP= 0.00E+00 SK= 0.00E+00
384 T= 529. E= -.80261064E+03 F= -.81047397E+03 E0= -.81047397E+03 EK= 0.78633E+01 SP= 0.00E+00 SK= 0.00E+00
385 T= 543. E= -.80250210E+03 F= -.81057475E+03 E0= -.81057475E+03 EK= 0.80726E+01 SP= 0.00E+00 SK= 0.00E+00
386 T= 569. E= -.80247970E+03 F= -.81093683E+03 E0= -.81093683E+03 EK= 0.84571E+01 SP= 0.00E+00 SK= 0.00E+00
387 T= 590. E= -.80226745E+03 F= -.81103575E+03 E0= -.81103575E+03 EK= 0.87683E+01 SP= 0.00E+00 SK= 0.00E+00
388 T= 587. E= -.80197123E+03 F= -.81069699E+03 E0= -.81069699E+03 EK= 0.87258E+01 SP= 0.00E+00 SK= 0.00E+00
389 T= 594. E= -.80197189E+03 F= -.81080025E+03 E0= -.81080025E+03 EK= 0.88284E+01 SP= 0.00E+00 SK= 0.00E+00
390 T= 584. E= -.80167663E+03 F= -.81035555E+03 E0= -.81035555E+03 EK= 0.86789E+01 SP= 0.00E+00 SK= 0.00E+00
391 T= 607. E= -.80144058E+03 F= -.81047043E+03 E0= -.81047043E+03 EK= 0.90299E+01 SP= 0.00E+00 SK= 0.00E+00
392 T= 586. E= -.80196691E+03 F= -.81068350E+03 E0= -.81068350E+03 EK= 0.87166E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784608824711E+03 0.25312E+02 -0.74445E+03 2520 0.181E+02
DAV: 2 -0.815458892997E+03 -0.30850E+02 -0.30832E+02 3000 0.320E+01
DAV: 3 -0.815844096755E+03 -0.38520E+00 -0.38511E+00 3000 0.376E+00
DAV: 4 -0.815855879060E+03 -0.11782E-01 -0.11781E-01 3015 0.597E-01 0.156E+01
DAV: 5 -0.811297729185E+03 0.45581E+01 -0.63146E+00 2910 0.609E+00 0.806E+00
DAV: 6 -0.810444415169E+03 0.85331E+00 -0.57463E+00 3015 0.530E+00 0.250E+00
DAV: 7 -0.810491469194E+03 -0.47054E-01 -0.10611E+00 2970 0.244E+00 0.185E+00
DAV: 8 -0.810496262031E+03 -0.47928E-02 -0.12172E-01 3000 0.840E-01 0.938E-01
DAV: 9 -0.810492945493E+03 0.33165E-02 -0.26104E-02 3015 0.502E-01 0.506E-01
DAV: 10 -0.810489799539E+03 0.31460E-02 -0.11784E-02 3045 0.336E-01 0.166E-01
DAV: 11 -0.810489641533E+03 0.15801E-03 -0.58672E-03 3030 0.195E-01 0.107E-01
DAV: 12 -0.810489598816E+03 0.42716E-04 -0.90384E-04 3000 0.671E-02 0.771E-02
DAV: 13 -0.810489446738E+03 0.15208E-03 -0.13168E-04 3075 0.430E-02 0.406E-02
DAV: 14 -0.810489261810E+03 0.18493E-03 -0.31020E-04 3210 0.916E-02 0.298E-02
DAV: 15 -0.810489247926E+03 0.13884E-04 -0.39508E-04 3015 0.558E-02 0.188E-02
DAV: 16 -0.810489245453E+03 0.24731E-05 -0.61854E-05 2880 0.171E-02
393 T= 535. E= -.80252920E+03 F= -.81048925E+03 E0= -.81050543E+03 EK= 0.79600E+01 SP= 0.00E+00 SK= 0.00E+00
394 T= 560. E= -.80273690E+03 F= -.81105729E+03 E0= -.81105729E+03 EK= 0.83204E+01 SP= 0.00E+00 SK= 0.00E+00
395 T= 533. E= -.80215692E+03 F= -.81008580E+03 E0= -.81008580E+03 EK= 0.79289E+01 SP= 0.00E+00 SK= 0.00E+00
396 T= 544. E= -.80211871E+03 F= -.81020107E+03 E0= -.81020107E+03 EK= 0.80824E+01 SP= 0.00E+00 SK= 0.00E+00
397 T= 556. E= -.80245525E+03 F= -.81072666E+03 E0= -.81072666E+03 EK= 0.82714E+01 SP= 0.00E+00 SK= 0.00E+00
398 T= 517. E= -.80238497E+03 F= -.81006655E+03 E0= -.81006655E+03 EK= 0.76816E+01 SP= 0.00E+00 SK= 0.00E+00
399 T= 546. E= -.80265299E+03 F= -.81076838E+03 E0= -.81076838E+03 EK= 0.81154E+01 SP= 0.00E+00 SK= 0.00E+00
400 T= 570. E= -.80249886E+03 F= -.81096466E+03 E0= -.81096466E+03 EK= 0.84658E+01 SP= 0.00E+00 SK= 0.00E+00
401 T= 561. E= -.80220588E+03 F= -.81054938E+03 E0= -.81054938E+03 EK= 0.83435E+01 SP= 0.00E+00 SK= 0.00E+00
402 T= 577. E= -.80245151E+03 F= -.81102715E+03 E0= -.81102715E+03 EK= 0.85756E+01 SP= 0.00E+00 SK= 0.00E+00
403 T= 579. E= -.80238727E+03 F= -.81099642E+03 E0= -.81099642E+03 EK= 0.86092E+01 SP= 0.00E+00 SK= 0.00E+00
404 T= 635. E= -.80167507E+03 F= -.81110709E+03 E0= -.81110709E+03 EK= 0.94320E+01 SP= 0.00E+00 SK= 0.00E+00
405 T= 648. E= -.80166172E+03 F= -.81130025E+03 E0= -.81130025E+03 EK= 0.96385E+01 SP= 0.00E+00 SK= 0.00E+00
406 T= 629. E= -.80200475E+03 F= -.81135076E+03 E0= -.81135076E+03 EK= 0.93460E+01 SP= 0.00E+00 SK= 0.00E+00
407 T= 649. E= -.80180101E+03 F= -.81144778E+03 E0= -.81144778E+03 EK= 0.96468E+01 SP= 0.00E+00 SK= 0.00E+00
408 T= 631. E= -.80194963E+03 F= -.81132759E+03 E0= -.81132759E+03 EK= 0.93780E+01 SP= 0.00E+00 SK= 0.00E+00
409 T= 587. E= -.80237815E+03 F= -.81109739E+03 E0= -.81109739E+03 EK= 0.87192E+01 SP= 0.00E+00 SK= 0.00E+00
410 T= 568. E= -.80307919E+03 F= -.81151973E+03 E0= -.81151973E+03 EK= 0.84405E+01 SP= 0.00E+00 SK= 0.00E+00
411 T= 533. E= -.80349404E+03 F= -.81141351E+03 E0= -.81141351E+03 EK= 0.79195E+01 SP= 0.00E+00 SK= 0.00E+00
412 T= 538. E= -.80378121E+03 F= -.81177273E+03 E0= -.81177273E+03 EK= 0.79915E+01 SP= 0.00E+00 SK= 0.00E+00
413 T= 569. E= -.80362802E+03 F= -.81209265E+03 E0= -.81209265E+03 EK= 0.84646E+01 SP= 0.00E+00 SK= 0.00E+00
414 T= 550. E= -.80360756E+03 F= -.81177718E+03 E0= -.81177718E+03 EK= 0.81696E+01 SP= 0.00E+00 SK= 0.00E+00
415 T= 537. E= -.80371495E+03 F= -.81169814E+03 E0= -.81169814E+03 EK= 0.79832E+01 SP= 0.00E+00 SK= 0.00E+00
416 T= 537. E= -.80373715E+03 F= -.81172584E+03 E0= -.81172584E+03 EK= 0.79887E+01 SP= 0.00E+00 SK= 0.00E+00
417 T= 503. E= -.80394518E+03 F= -.81141535E+03 E0= -.81141535E+03 EK= 0.74702E+01 SP= 0.00E+00 SK= 0.00E+00
418 T= 514. E= -.80391461E+03 F= -.81155217E+03 E0= -.81155217E+03 EK= 0.76376E+01 SP= 0.00E+00 SK= 0.00E+00
419 T= 538. E= -.80381757E+03 F= -.81182058E+03 E0= -.81182058E+03 EK= 0.80030E+01 SP= 0.00E+00 SK= 0.00E+00
420 T= 532. E= -.80369129E+03 F= -.81160164E+03 E0= -.81160164E+03 EK= 0.79104E+01 SP= 0.00E+00 SK= 0.00E+00
421 T= 543. E= -.80356274E+03 F= -.81163282E+03 E0= -.81163282E+03 EK= 0.80701E+01 SP= 0.00E+00 SK= 0.00E+00
422 T= 530. E= -.80351089E+03 F= -.81139436E+03 E0= -.81139436E+03 EK= 0.78835E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.693884408678E+03 0.11660E+03 -0.17129E+04 2520 0.271E+02
DAV: 2 -0.819658590227E+03 -0.12577E+03 -0.12533E+03 2970 0.644E+01
DAV: 3 -0.821712578259E+03 -0.20540E+01 -0.20529E+01 3000 0.884E+00
DAV: 4 -0.821760930973E+03 -0.48353E-01 -0.48342E-01 2970 0.127E+00 0.208E+01
DAV: 5 -0.812257272141E+03 0.95037E+01 -0.15893E+01 2895 0.957E+00 0.104E+01
DAV: 6 -0.810751068090E+03 0.15062E+01 -0.91313E+00 2940 0.661E+00 0.441E+00
DAV: 7 -0.810754762419E+03 -0.36943E-02 -0.14957E+00 3015 0.289E+00 0.253E+00
DAV: 8 -0.810779907689E+03 -0.25145E-01 -0.31425E-01 3030 0.115E+00 0.118E+00
DAV: 9 -0.810774890208E+03 0.50175E-02 -0.76378E-02 3120 0.683E-01 0.701E-01
DAV: 10 -0.810772699924E+03 0.21903E-02 -0.38744E-02 3030 0.407E-01 0.320E-01
DAV: 11 -0.810772217481E+03 0.48244E-03 -0.82344E-03 3000 0.214E-01 0.144E-01
DAV: 12 -0.810772148069E+03 0.69412E-04 -0.27321E-03 3000 0.131E-01 0.729E-02
DAV: 13 -0.810772160965E+03 -0.12896E-04 -0.54869E-04 3000 0.531E-02 0.477E-02
DAV: 14 -0.810772141000E+03 0.19965E-04 -0.15834E-04 3210 0.471E-02 0.235E-02
DAV: 15 -0.810772134206E+03 0.67944E-05 -0.11135E-04 3030 0.273E-02 0.141E-02
DAV: 16 -0.810772129609E+03 0.45968E-05 -0.28331E-05 2340 0.175E-02
423 T= 508. E= -.80322317E+03 F= -.81077213E+03 E0= -.81079450E+03 EK= 0.75490E+01 SP= 0.00E+00 SK= 0.00E+00
424 T= 532. E= -.80290372E+03 F= -.81080819E+03 E0= -.81080819E+03 EK= 0.79045E+01 SP= 0.00E+00 SK= 0.00E+00
425 T= 577. E= -.80228199E+03 F= -.81085538E+03 E0= -.81085538E+03 EK= 0.85734E+01 SP= 0.00E+00 SK= 0.00E+00
426 T= 590. E= -.80189976E+03 F= -.81067008E+03 E0= -.81067008E+03 EK= 0.87703E+01 SP= 0.00E+00 SK= 0.00E+00
427 T= 598. E= -.80233451E+03 F= -.81122546E+03 E0= -.81122546E+03 EK= 0.88909E+01 SP= 0.00E+00 SK= 0.00E+00
428 T= 554. E= -.80260562E+03 F= -.81083673E+03 E0= -.81083673E+03 EK= 0.82311E+01 SP= 0.00E+00 SK= 0.00E+00
429 T= 538. E= -.80225386E+03 F= -.81024972E+03 E0= -.81024972E+03 EK= 0.79959E+01 SP= 0.00E+00 SK= 0.00E+00
430 T= 558. E= -.80198554E+03 F= -.81027954E+03 E0= -.81027954E+03 EK= 0.82940E+01 SP= 0.00E+00 SK= 0.00E+00
431 T= 542. E= -.80186450E+03 F= -.80992656E+03 E0= -.80992656E+03 EK= 0.80621E+01 SP= 0.00E+00 SK= 0.00E+00
432 T= 574. E= -.80203683E+03 F= -.81057542E+03 E0= -.81057542E+03 EK= 0.85386E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789109940813E+03 0.21662E+02 -0.64152E+03 2520 0.168E+02
DAV: 2 -0.815375118253E+03 -0.26265E+02 -0.26249E+02 3030 0.296E+01
DAV: 3 -0.815700282761E+03 -0.32516E+00 -0.32508E+00 3000 0.347E+00
DAV: 4 -0.815710109932E+03 -0.98272E-02 -0.98257E-02 3030 0.543E-01 0.154E+01
DAV: 5 -0.811476829837E+03 0.42333E+01 -0.56831E+00 2925 0.566E+00 0.811E+00
DAV: 6 -0.810615669531E+03 0.86116E+00 -0.55749E+00 3000 0.539E+00 0.229E+00
DAV: 7 -0.810673866777E+03 -0.58197E-01 -0.11680E+00 2985 0.247E+00 0.191E+00
DAV: 8 -0.810672428045E+03 0.14387E-02 -0.10442E-01 2970 0.748E-01 0.987E-01
DAV: 9 -0.810665098533E+03 0.73295E-02 -0.35303E-02 3000 0.497E-01 0.473E-01
DAV: 10 -0.810662771999E+03 0.23265E-02 -0.81513E-03 3195 0.318E-01 0.215E-01
DAV: 11 -0.810661822052E+03 0.94995E-03 -0.50152E-03 3015 0.232E-01 0.146E-01
DAV: 12 -0.810661754656E+03 0.67396E-04 -0.24913E-03 2970 0.121E-01 0.961E-02
DAV: 13 -0.810661519623E+03 0.23503E-03 -0.28840E-04 3045 0.657E-02 0.542E-02
DAV: 14 -0.810661281773E+03 0.23785E-03 -0.40151E-04 3165 0.984E-02 0.296E-02
DAV: 15 -0.810661251431E+03 0.30342E-04 -0.34732E-04 3180 0.608E-02 0.248E-02
DAV: 16 -0.810661252402E+03 -0.97093E-06 -0.13274E-04 2940 0.268E-02 0.172E-02
DAV: 17 -0.810661249969E+03 0.24324E-05 -0.98242E-06 1785 0.780E-03
433 T= 587. E= -.80193617E+03 F= -.81066125E+03 E0= -.81068435E+03 EK= 0.87251E+01 SP= 0.00E+00 SK= 0.00E+00
434 T= 604. E= -.80116740E+03 F= -.81014548E+03 E0= -.81014548E+03 EK= 0.89781E+01 SP= 0.00E+00 SK= 0.00E+00
435 T= 637. E= -.80083669E+03 F= -.81031292E+03 E0= -.81031292E+03 EK= 0.94762E+01 SP= 0.00E+00 SK= 0.00E+00
436 T= 603. E= -.80071739E+03 F= -.80967643E+03 E0= -.80967643E+03 EK= 0.89590E+01 SP= 0.00E+00 SK= 0.00E+00
437 T= 614. E= -.80120336E+03 F= -.81033521E+03 E0= -.81033521E+03 EK= 0.91318E+01 SP= 0.00E+00 SK= 0.00E+00
438 T= 634. E= -.80156815E+03 F= -.81099329E+03 E0= -.81099329E+03 EK= 0.94251E+01 SP= 0.00E+00 SK= 0.00E+00
439 T= 651. E= -.80143826E+03 F= -.81112077E+03 E0= -.81112077E+03 EK= 0.96825E+01 SP= 0.00E+00 SK= 0.00E+00
440 T= 657. E= -.80121404E+03 F= -.81097758E+03 E0= -.81097758E+03 EK= 0.97635E+01 SP= 0.00E+00 SK= 0.00E+00
441 T= 630. E= -.80148295E+03 F= -.81085364E+03 E0= -.81085364E+03 EK= 0.93707E+01 SP= 0.00E+00 SK= 0.00E+00
442 T= 570. E= -.80158297E+03 F= -.81004995E+03 E0= -.81004995E+03 EK= 0.84670E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.781026859086E+03 0.29634E+02 -0.81952E+03 2520 0.189E+02
DAV: 2 -0.815806720598E+03 -0.34780E+02 -0.34753E+02 2985 0.339E+01
DAV: 3 -0.816251729760E+03 -0.44501E+00 -0.44487E+00 2970 0.401E+00
DAV: 4 -0.816265487919E+03 -0.13758E-01 -0.13756E-01 2985 0.639E-01 0.168E+01
DAV: 5 -0.810795590210E+03 0.54699E+01 -0.75873E+00 2940 0.683E+00 0.872E+00
DAV: 6 -0.809770587631E+03 0.10250E+01 -0.70495E+00 3000 0.601E+00 0.274E+00
DAV: 7 -0.809823007423E+03 -0.52420E-01 -0.13294E+00 3060 0.270E+00 0.214E+00
DAV: 8 -0.809824656862E+03 -0.16494E-02 -0.15375E-01 3000 0.883E-01 0.120E+00
DAV: 9 -0.809820588203E+03 0.40687E-02 -0.40319E-02 2955 0.568E-01 0.645E-01
DAV: 10 -0.809815383127E+03 0.52051E-02 -0.29325E-02 3075 0.391E-01 0.299E-01
DAV: 11 -0.809813764858E+03 0.16183E-02 -0.97295E-03 3075 0.269E-01 0.130E-01
DAV: 12 -0.809813714256E+03 0.50602E-04 -0.36815E-03 2955 0.144E-01 0.103E-01
DAV: 13 -0.809813617052E+03 0.97205E-04 -0.38249E-04 3000 0.488E-02 0.657E-02
DAV: 14 -0.809813481344E+03 0.13571E-03 -0.36625E-04 3000 0.658E-02 0.234E-02
DAV: 15 -0.809813461503E+03 0.19841E-04 -0.17096E-04 3195 0.410E-02 0.232E-02
DAV: 16 -0.809813455367E+03 0.61356E-05 -0.94375E-05 2925 0.272E-02
443 T= 531. E= -.80192044E+03 F= -.80981346E+03 E0= -.80983059E+03 EK= 0.78930E+01 SP= 0.00E+00 SK= 0.00E+00
444 T= 549. E= -.80196104E+03 F= -.81011811E+03 E0= -.81011811E+03 EK= 0.81571E+01 SP= 0.00E+00 SK= 0.00E+00
445 T= 595. E= -.80188017E+03 F= -.81071939E+03 E0= -.81071939E+03 EK= 0.88392E+01 SP= 0.00E+00 SK= 0.00E+00
446 T= 647. E= -.80134460E+03 F= -.81096277E+03 E0= -.81096277E+03 EK= 0.96182E+01 SP= 0.00E+00 SK= 0.00E+00
447 T= 667. E= -.80107111E+03 F= -.81098440E+03 E0= -.81098440E+03 EK= 0.99133E+01 SP= 0.00E+00 SK= 0.00E+00
448 T= 599. E= -.80122374E+03 F= -.81012576E+03 E0= -.81012576E+03 EK= 0.89020E+01 SP= 0.00E+00 SK= 0.00E+00
449 T= 556. E= -.80186051E+03 F= -.81012596E+03 E0= -.81012596E+03 EK= 0.82655E+01 SP= 0.00E+00 SK= 0.00E+00
450 T= 584. E= -.80183256E+03 F= -.81051805E+03 E0= -.81051805E+03 EK= 0.86855E+01 SP= 0.00E+00 SK= 0.00E+00
451 T= 555. E= -.80187763E+03 F= -.81013223E+03 E0= -.81013223E+03 EK= 0.82546E+01 SP= 0.00E+00 SK= 0.00E+00
452 T= 556. E= -.80193452E+03 F= -.81019862E+03 E0= -.81019862E+03 EK= 0.82641E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788698846145E+03 0.21115E+02 -0.64370E+03 2520 0.168E+02
DAV: 2 -0.814171032164E+03 -0.25472E+02 -0.25455E+02 3000 0.292E+01
DAV: 3 -0.814497024423E+03 -0.32599E+00 -0.32592E+00 3015 0.343E+00
DAV: 4 -0.814506782414E+03 -0.97580E-02 -0.97565E-02 3000 0.544E-01 0.149E+01
DAV: 5 -0.810648877806E+03 0.38579E+01 -0.48563E+00 2895 0.556E+00 0.804E+00
DAV: 6 -0.809834760784E+03 0.81412E+00 -0.59595E+00 2970 0.574E+00 0.232E+00
DAV: 7 -0.809879750445E+03 -0.44990E-01 -0.12288E+00 2985 0.253E+00 0.191E+00
DAV: 8 -0.809878364349E+03 0.13861E-02 -0.11448E-01 2985 0.814E-01 0.101E+00
DAV: 9 -0.809869325153E+03 0.90392E-02 -0.40888E-02 3000 0.520E-01 0.460E-01
DAV: 10 -0.809865751542E+03 0.35736E-02 -0.13512E-02 3165 0.392E-01 0.215E-01
DAV: 11 -0.809865250454E+03 0.50109E-03 -0.12554E-02 2985 0.306E-01 0.158E-01
DAV: 12 -0.809865032951E+03 0.21750E-03 -0.20188E-03 3000 0.105E-01 0.117E-01
DAV: 13 -0.809864640644E+03 0.39231E-03 -0.74843E-04 3000 0.824E-02 0.628E-02
DAV: 14 -0.809864472918E+03 0.16773E-03 -0.69630E-04 3195 0.948E-02 0.510E-02
DAV: 15 -0.809864437355E+03 0.35563E-04 -0.38808E-04 3045 0.509E-02 0.353E-02
DAV: 16 -0.809864414091E+03 0.23263E-04 -0.98189E-05 2985 0.299E-02 0.192E-02
DAV: 17 -0.809864393757E+03 0.20334E-04 -0.17829E-05 2115 0.285E-02 0.911E-03
DAV: 18 -0.809864384037E+03 0.97202E-05 -0.34673E-05 2520 0.256E-02
453 T= 550. E= -.80169389E+03 F= -.80986438E+03 E0= -.80988979E+03 EK= 0.81705E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.809649781694E+03 0.21461E+00 -0.15405E+02 2520 0.258E+01 0.412E+00
DAV: 2 -0.809895101889E+03 -0.24532E+00 -0.36324E+00 3000 0.368E+00 0.191E+00
DAV: 3 -0.809838499929E+03 0.56602E-01 -0.15059E-01 3000 0.966E-01 0.112E+00
DAV: 4 -0.809820580221E+03 0.17920E-01 -0.79012E-02 2970 0.752E-01 0.393E-01
DAV: 5 -0.809819837632E+03 0.74259E-03 -0.19476E-02 3135 0.371E-01 0.261E-01
DAV: 6 -0.809819371565E+03 0.46607E-03 -0.49428E-03 2985 0.172E-01 0.147E-01
DAV: 7 -0.809819019194E+03 0.35237E-03 -0.55445E-04 3375 0.845E-02 0.888E-02
DAV: 8 -0.809818815144E+03 0.20405E-03 -0.43637E-04 3075 0.802E-02 0.309E-02
DAV: 9 -0.809818780058E+03 0.35086E-04 -0.21171E-04 3180 0.442E-02 0.233E-02
DAV: 10 -0.809818769918E+03 0.10140E-04 -0.75975E-05 2985 0.229E-02 0.151E-02
DAV: 11 -0.809818761469E+03 0.84490E-05 -0.77183E-06 2040 0.170E-02
454 T= 534. E= -.80188594E+03 F= -.80981876E+03 E0= -.80982370E+03 EK= 0.79328E+01 SP= 0.00E+00 SK= 0.00E+00
455 T= 540. E= -.80205035E+03 F= -.81007794E+03 E0= -.81007794E+03 EK= 0.80276E+01 SP= 0.00E+00 SK= 0.00E+00
456 T= 554. E= -.80238336E+03 F= -.81062091E+03 E0= -.81062091E+03 EK= 0.82376E+01 SP= 0.00E+00 SK= 0.00E+00
457 T= 571. E= -.80228245E+03 F= -.81077121E+03 E0= -.81077121E+03 EK= 0.84888E+01 SP= 0.00E+00 SK= 0.00E+00
458 T= 613. E= -.80230440E+03 F= -.81142220E+03 E0= -.81142220E+03 EK= 0.91178E+01 SP= 0.00E+00 SK= 0.00E+00
459 T= 596. E= -.80220570E+03 F= -.81106224E+03 E0= -.81106224E+03 EK= 0.88565E+01 SP= 0.00E+00 SK= 0.00E+00
460 T= 621. E= -.80164941E+03 F= -.81088440E+03 E0= -.81088440E+03 EK= 0.92350E+01 SP= 0.00E+00 SK= 0.00E+00
461 T= 611. E= -.80160517E+03 F= -.81068429E+03 E0= -.81068429E+03 EK= 0.90791E+01 SP= 0.00E+00 SK= 0.00E+00
462 T= 597. E= -.80198393E+03 F= -.81085191E+03 E0= -.81085191E+03 EK= 0.88680E+01 SP= 0.00E+00 SK= 0.00E+00
463 T= 578. E= -.80206590E+03 F= -.81065812E+03 E0= -.81065812E+03 EK= 0.85922E+01 SP= 0.00E+00 SK= 0.00E+00
464 T= 580. E= -.80234869E+03 F= -.81097136E+03 E0= -.81097136E+03 EK= 0.86227E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780719714736E+03 0.29099E+02 -0.80125E+03 2520 0.188E+02
DAV: 2 -0.816039477095E+03 -0.35320E+02 -0.35299E+02 2970 0.341E+01
DAV: 3 -0.816484035890E+03 -0.44456E+00 -0.44445E+00 2985 0.401E+00
DAV: 4 -0.816497276503E+03 -0.13241E-01 -0.13239E-01 3045 0.634E-01 0.164E+01
DAV: 5 -0.811524855291E+03 0.49724E+01 -0.61537E+00 2940 0.630E+00 0.862E+00
DAV: 6 -0.810477354038E+03 0.10475E+01 -0.69210E+00 3000 0.602E+00 0.252E+00
DAV: 7 -0.810537229972E+03 -0.59876E-01 -0.13779E+00 2955 0.283E+00 0.224E+00
DAV: 8 -0.810539963764E+03 -0.27338E-02 -0.14673E-01 2910 0.953E-01 0.141E+00
DAV: 9 -0.810535682112E+03 0.42817E-02 -0.43650E-02 3045 0.606E-01 0.794E-01
DAV: 10 -0.810527474554E+03 0.82076E-02 -0.27380E-02 3000 0.531E-01 0.230E-01
DAV: 11 -0.810527880126E+03 -0.40557E-03 -0.15995E-02 3000 0.307E-01 0.203E-01
DAV: 12 -0.810527870121E+03 0.10006E-04 -0.22924E-03 2940 0.101E-01 0.120E-01
DAV: 13 -0.810527726430E+03 0.14369E-03 -0.45521E-04 3000 0.489E-02 0.664E-02
DAV: 14 -0.810527624344E+03 0.10209E-03 -0.45414E-04 3060 0.772E-02 0.392E-02
DAV: 15 -0.810527580073E+03 0.44271E-04 -0.24785E-04 3510 0.657E-02 0.293E-02
DAV: 16 -0.810527585850E+03 -0.57771E-05 -0.16986E-04 2895 0.278E-02 0.169E-02
DAV: 17 -0.810527583833E+03 0.20172E-05 -0.81212E-06 1620 0.634E-03
465 T= 571. E= -.80204436E+03 F= -.81052758E+03 E0= -.81054584E+03 EK= 0.84832E+01 SP= 0.00E+00 SK= 0.00E+00
466 T= 573. E= -.80183077E+03 F= -.81034197E+03 E0= -.81034197E+03 EK= 0.85112E+01 SP= 0.00E+00 SK= 0.00E+00
467 T= 565. E= -.80240717E+03 F= -.81080966E+03 E0= -.81080966E+03 EK= 0.84025E+01 SP= 0.00E+00 SK= 0.00E+00
468 T= 548. E= -.80235066E+03 F= -.81048949E+03 E0= -.81048949E+03 EK= 0.81388E+01 SP= 0.00E+00 SK= 0.00E+00
469 T= 579. E= -.80240607E+03 F= -.81100929E+03 E0= -.81100929E+03 EK= 0.86032E+01 SP= 0.00E+00 SK= 0.00E+00
470 T= 556. E= -.80253081E+03 F= -.81078931E+03 E0= -.81078931E+03 EK= 0.82585E+01 SP= 0.00E+00 SK= 0.00E+00
471 T= 488. E= -.80228021E+03 F= -.80952928E+03 E0= -.80952928E+03 EK= 0.72491E+01 SP= 0.00E+00 SK= 0.00E+00
472 T= 516. E= -.80284620E+03 F= -.81051202E+03 E0= -.81051202E+03 EK= 0.76658E+01 SP= 0.00E+00 SK= 0.00E+00
473 T= 512. E= -.80286840E+03 F= -.81048217E+03 E0= -.81048217E+03 EK= 0.76138E+01 SP= 0.00E+00 SK= 0.00E+00
474 T= 559. E= -.80267155E+03 F= -.81097462E+03 E0= -.81097462E+03 EK= 0.83031E+01 SP= 0.00E+00 SK= 0.00E+00
475 T= 639. E= -.80233161E+03 F= -.81183074E+03 E0= -.81183074E+03 EK= 0.94991E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785602177531E+03 0.24925E+02 -0.71163E+03 2520 0.178E+02
DAV: 2 -0.815709038927E+03 -0.30107E+02 -0.30087E+02 3000 0.312E+01
DAV: 3 -0.816093238866E+03 -0.38420E+00 -0.38410E+00 2985 0.378E+00
DAV: 4 -0.816105060253E+03 -0.11821E-01 -0.11820E-01 3000 0.592E-01 0.144E+01
DAV: 5 -0.811954716486E+03 0.41503E+01 -0.47950E+00 2985 0.552E+00 0.775E+00
DAV: 6 -0.810974337662E+03 0.98038E+00 -0.61589E+00 3015 0.586E+00 0.212E+00
DAV: 7 -0.811037144100E+03 -0.62806E-01 -0.13062E+00 2955 0.258E+00 0.188E+00
DAV: 8 -0.811033190922E+03 0.39532E-02 -0.98525E-02 3000 0.747E-01 0.102E+00
DAV: 9 -0.811021989243E+03 0.11202E-01 -0.58515E-02 2970 0.561E-01 0.413E-01
DAV: 10 -0.811019377720E+03 0.26115E-02 -0.15496E-02 3360 0.430E-01 0.272E-01
DAV: 11 -0.811019474546E+03 -0.96825E-04 -0.15274E-02 2940 0.283E-01 0.171E-01
DAV: 12 -0.811019138461E+03 0.33608E-03 -0.16578E-03 3000 0.909E-02 0.911E-02
DAV: 13 -0.811018943775E+03 0.19469E-03 -0.71766E-04 3000 0.779E-02 0.447E-02
DAV: 14 -0.811018845531E+03 0.98244E-04 -0.22681E-04 3345 0.798E-02 0.302E-02
DAV: 15 -0.811018841302E+03 0.42292E-05 -0.28201E-04 3000 0.445E-02 0.180E-02
DAV: 16 -0.811018842323E+03 -0.10209E-05 -0.33895E-05 2205 0.120E-02
476 T= 615. E= -.80187080E+03 F= -.81101884E+03 E0= -.81103043E+03 EK= 0.91480E+01 SP= 0.00E+00 SK= 0.00E+00
477 T= 573. E= -.80215207E+03 F= -.81066400E+03 E0= -.81066400E+03 EK= 0.85119E+01 SP= 0.00E+00 SK= 0.00E+00
478 T= 583. E= -.80222910E+03 F= -.81089662E+03 E0= -.81089662E+03 EK= 0.86675E+01 SP= 0.00E+00 SK= 0.00E+00
479 T= 550. E= -.80185114E+03 F= -.81003306E+03 E0= -.81003306E+03 EK= 0.81819E+01 SP= 0.00E+00 SK= 0.00E+00
480 T= 545. E= -.80206898E+03 F= -.81016733E+03 E0= -.81016733E+03 EK= 0.80984E+01 SP= 0.00E+00 SK= 0.00E+00
481 T= 550. E= -.80210657E+03 F= -.81028908E+03 E0= -.81028908E+03 EK= 0.81825E+01 SP= 0.00E+00 SK= 0.00E+00
482 T= 536. E= -.80202103E+03 F= -.80998754E+03 E0= -.80998754E+03 EK= 0.79665E+01 SP= 0.00E+00 SK= 0.00E+00
483 T= 567. E= -.80207446E+03 F= -.81050030E+03 E0= -.81050030E+03 EK= 0.84258E+01 SP= 0.00E+00 SK= 0.00E+00
484 T= 583. E= -.80185602E+03 F= -.81052908E+03 E0= -.81052908E+03 EK= 0.86731E+01 SP= 0.00E+00 SK= 0.00E+00
485 T= 563. E= -.80228605E+03 F= -.81065957E+03 E0= -.81065957E+03 EK= 0.83735E+01 SP= 0.00E+00 SK= 0.00E+00
486 T= 534. E= -.80251411E+03 F= -.81045637E+03 E0= -.81045637E+03 EK= 0.79423E+01 SP= 0.00E+00 SK= 0.00E+00
487 T= 539. E= -.80229363E+03 F= -.81030384E+03 E0= -.81030384E+03 EK= 0.80102E+01 SP= 0.00E+00 SK= 0.00E+00
488 T= 570. E= -.80188851E+03 F= -.81036057E+03 E0= -.81036057E+03 EK= 0.84721E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.773810868486E+03 0.37208E+02 -0.89285E+03 2520 0.196E+02
DAV: 2 -0.815939252314E+03 -0.42128E+02 -0.42087E+02 3060 0.369E+01
DAV: 3 -0.816464815049E+03 -0.52556E+00 -0.52539E+00 3000 0.440E+00
DAV: 4 -0.816479589868E+03 -0.14775E-01 -0.14772E-01 3015 0.673E-01 0.171E+01
DAV: 5 -0.811344521310E+03 0.51351E+01 -0.66094E+00 2970 0.610E+00 0.924E+00
DAV: 6 -0.810271765158E+03 0.10728E+01 -0.72383E+00 2955 0.627E+00 0.257E+00
DAV: 7 -0.810340661115E+03 -0.68896E-01 -0.15585E+00 2940 0.287E+00 0.200E+00
DAV: 8 -0.810336842151E+03 0.38190E-02 -0.15519E-01 2880 0.914E-01 0.114E+00
DAV: 9 -0.810332136498E+03 0.47057E-02 -0.44238E-02 3000 0.537E-01 0.603E-01
DAV: 10 -0.810328284436E+03 0.38521E-02 -0.14694E-02 3000 0.391E-01 0.210E-01
DAV: 11 -0.810328231512E+03 0.52924E-04 -0.10719E-02 3000 0.276E-01 0.130E-01
DAV: 12 -0.810328262392E+03 -0.30880E-04 -0.17047E-03 2910 0.894E-02 0.914E-02
DAV: 13 -0.810328138421E+03 0.12397E-03 -0.28029E-04 3000 0.464E-02 0.485E-02
DAV: 14 -0.810328027899E+03 0.11052E-03 -0.29936E-04 3105 0.736E-02 0.342E-02
DAV: 15 -0.810327996321E+03 0.31578E-04 -0.23689E-04 3120 0.481E-02 0.218E-02
DAV: 16 -0.810327981614E+03 0.14707E-04 -0.72620E-05 2985 0.244E-02 0.139E-02
DAV: 17 -0.810327963766E+03 0.17848E-04 -0.98226E-06 1980 0.167E-02 0.120E-02
DAV: 18 -0.810327945618E+03 0.18148E-04 -0.21714E-05 2370 0.181E-02 0.117E-02
DAV: 19 -0.810327937916E+03 0.77019E-05 -0.15115E-05 1920 0.111E-02
489 T= 569. E= -.80186722E+03 F= -.81032794E+03 E0= -.81034005E+03 EK= 0.84607E+01 SP= 0.00E+00 SK= 0.00E+00
490 T= 560. E= -.80199189E+03 F= -.81032316E+03 E0= -.81032316E+03 EK= 0.83313E+01 SP= 0.00E+00 SK= 0.00E+00
491 T= 519. E= -.80222278E+03 F= -.80994324E+03 E0= -.80994324E+03 EK= 0.77205E+01 SP= 0.00E+00 SK= 0.00E+00
492 T= 484. E= -.80232657E+03 F= -.80952501E+03 E0= -.80952501E+03 EK= 0.71984E+01 SP= 0.00E+00 SK= 0.00E+00
493 T= 499. E= -.80217309E+03 F= -.80959035E+03 E0= -.80959035E+03 EK= 0.74173E+01 SP= 0.00E+00 SK= 0.00E+00
494 T= 544. E= -.80241230E+03 F= -.81049609E+03 E0= -.81049609E+03 EK= 0.80838E+01 SP= 0.00E+00 SK= 0.00E+00
495 T= 548. E= -.80242197E+03 F= -.81056875E+03 E0= -.81056875E+03 EK= 0.81468E+01 SP= 0.00E+00 SK= 0.00E+00
496 T= 588. E= -.80199276E+03 F= -.81073374E+03 E0= -.81073374E+03 EK= 0.87410E+01 SP= 0.00E+00 SK= 0.00E+00
497 T= 656. E= -.80151531E+03 F= -.81126046E+03 E0= -.81126046E+03 EK= 0.97452E+01 SP= 0.00E+00 SK= 0.00E+00
498 T= 607. E= -.80177454E+03 F= -.81079714E+03 E0= -.81079714E+03 EK= 0.90226E+01 SP= 0.00E+00 SK= 0.00E+00
499 T= 590. E= -.80230059E+03 F= -.81107753E+03 E0= -.81107753E+03 EK= 0.87769E+01 SP= 0.00E+00 SK= 0.00E+00
500 T= 576. E= -.80245819E+03 F= -.81102475E+03 E0= -.81102475E+03 EK= 0.85666E+01 SP= 0.00E+00 SK= 0.00E+00
501 T= 566. E= -.80269210E+03 F= -.81111297E+03 E0= -.81111297E+03 EK= 0.84209E+01 SP= 0.00E+00 SK= 0.00E+00
502 T= 602. E= -.80232333E+03 F= -.81127796E+03 E0= -.81127796E+03 EK= 0.89546E+01 SP= 0.00E+00 SK= 0.00E+00
503 T= 597. E= -.80179399E+03 F= -.81067283E+03 E0= -.81067283E+03 EK= 0.88788E+01 SP= 0.00E+00 SK= 0.00E+00
504 T= 562. E= -.80193689E+03 F= -.81028529E+03 E0= -.81028529E+03 EK= 0.83484E+01 SP= 0.00E+00 SK= 0.00E+00
505 T= 523. E= -.80224465E+03 F= -.81002143E+03 E0= -.81002143E+03 EK= 0.77768E+01 SP= 0.00E+00 SK= 0.00E+00
506 T= 490. E= -.80275927E+03 F= -.81004141E+03 E0= -.81004141E+03 EK= 0.72821E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.757382655914E+03 0.52945E+02 -0.11297E+04 2520 0.223E+02
DAV: 2 -0.817233506867E+03 -0.59851E+02 -0.59758E+02 3090 0.445E+01
DAV: 3 -0.817965215076E+03 -0.73171E+00 -0.73149E+00 2970 0.530E+00
DAV: 4 -0.817982747764E+03 -0.17533E-01 -0.17530E-01 3045 0.767E-01 0.171E+01
DAV: 5 -0.811534280121E+03 0.64485E+01 -0.80309E+00 2985 0.769E+00 0.897E+00
DAV: 6 -0.810277988919E+03 0.12563E+01 -0.91382E+00 2955 0.688E+00 0.293E+00
DAV: 7 -0.810321128472E+03 -0.43140E-01 -0.17444E+00 2940 0.336E+00 0.205E+00
DAV: 8 -0.810329446288E+03 -0.83178E-02 -0.21031E-01 2955 0.115E+00 0.945E-01
DAV: 9 -0.810326727817E+03 0.27185E-02 -0.45815E-02 2970 0.483E-01 0.518E-01
DAV: 10 -0.810322771607E+03 0.39562E-02 -0.13009E-02 3150 0.391E-01 0.267E-01
DAV: 11 -0.810319603857E+03 0.31678E-02 -0.10212E-02 2940 0.280E-01 0.275E-01
DAV: 12 -0.810321963781E+03 -0.23599E-02 -0.12150E-03 3045 0.139E-01 0.237E-01
DAV: 13 -0.810323528327E+03 -0.15645E-02 -0.16146E-03 3645 0.180E-01 0.196E-01
DAV: 14 -0.810325694057E+03 -0.21657E-02 -0.14694E-03 3915 0.259E-01 0.167E-01
DAV: 15 -0.810328537488E+03 -0.28434E-02 -0.34362E-03 3705 0.323E-01 0.215E-01
DAV: 16 -0.810329086134E+03 -0.54865E-03 -0.38051E-03 2880 0.120E-01 0.270E-01
DAV: 17 -0.810329225697E+03 -0.13956E-03 -0.69028E-05 3045 0.261E-02 0.266E-01
DAV: 18 -0.810329171724E+03 0.53973E-04 -0.21209E-03 3255 0.161E-01 0.374E-01
DAV: 19 -0.810330817887E+03 -0.16462E-02 -0.95997E-04 3270 0.111E-01 0.420E-01
DAV: 20 -0.810329260072E+03 0.15578E-02 -0.46847E-04 3315 0.107E-01 0.402E-01
DAV: 21 -0.810328242677E+03 0.10174E-02 -0.62859E-04 3495 0.846E-02 0.350E-01
DAV: 22 -0.810327940537E+03 0.30214E-03 -0.31205E-04 2970 0.533E-02 0.333E-01
DAV: 23 -0.810324911218E+03 0.30293E-02 -0.20469E-03 4395 0.343E-01 0.167E-01
DAV: 24 -0.810324426236E+03 0.48498E-03 -0.58373E-03 3090 0.249E-01 0.764E-02
DAV: 25 -0.810324590981E+03 -0.16475E-03 -0.16376E-03 2940 0.939E-02 0.109E-01
DAV: 26 -0.810324605802E+03 -0.14821E-04 -0.68479E-05 2955 0.180E-02 0.105E-01
DAV: 27 -0.810324591100E+03 0.14703E-04 -0.82175E-06 1815 0.774E-03 0.982E-02
DAV: 28 -0.810324605311E+03 -0.14212E-04 -0.18759E-04 3405 0.594E-02 0.576E-02
DAV: 29 -0.810324597110E+03 0.82017E-05 -0.13434E-04 2970 0.302E-02 0.392E-02
DAV: 30 -0.810324590318E+03 0.67912E-05 -0.39840E-05 2910 0.348E-02
507 T= 489. E= -.80305203E+03 F= -.81032459E+03 E0= -.81033345E+03 EK= 0.72726E+01 SP= 0.00E+00 SK= 0.00E+00
508 T= 525. E= -.80293954E+03 F= -.81073734E+03 E0= -.81073734E+03 EK= 0.77978E+01 SP= 0.00E+00 SK= 0.00E+00
509 T= 548. E= -.80301653E+03 F= -.81116761E+03 E0= -.81116761E+03 EK= 0.81511E+01 SP= 0.00E+00 SK= 0.00E+00
510 T= 550. E= -.80356503E+03 F= -.81174447E+03 E0= -.81174447E+03 EK= 0.81794E+01 SP= 0.00E+00 SK= 0.00E+00
511 T= 566. E= -.80337486E+03 F= -.81178197E+03 E0= -.81178197E+03 EK= 0.84071E+01 SP= 0.00E+00 SK= 0.00E+00
512 T= 583. E= -.80364306E+03 F= -.81231302E+03 E0= -.81231302E+03 EK= 0.86700E+01 SP= 0.00E+00 SK= 0.00E+00
513 T= 550. E= -.80364462E+03 F= -.81181845E+03 E0= -.81181845E+03 EK= 0.81738E+01 SP= 0.00E+00 SK= 0.00E+00
514 T= 546. E= -.80349098E+03 F= -.81160123E+03 E0= -.81160123E+03 EK= 0.81103E+01 SP= 0.00E+00 SK= 0.00E+00
515 T= 533. E= -.80350904E+03 F= -.81142703E+03 E0= -.81142703E+03 EK= 0.79180E+01 SP= 0.00E+00 SK= 0.00E+00
516 T= 496. E= -.80361040E+03 F= -.81098497E+03 E0= -.81098497E+03 EK= 0.73746E+01 SP= 0.00E+00 SK= 0.00E+00
517 T= 521. E= -.80400557E+03 F= -.81175138E+03 E0= -.81175138E+03 EK= 0.77458E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785133281877E+03 0.25191E+02 -0.71195E+03 2520 0.176E+02
DAV: 2 -0.816469021483E+03 -0.31336E+02 -0.31314E+02 3000 0.323E+01
DAV: 3 -0.816868675357E+03 -0.39965E+00 -0.39957E+00 2985 0.382E+00
DAV: 4 -0.816879943492E+03 -0.11268E-01 -0.11267E-01 3015 0.593E-01 0.156E+01
DAV: 5 -0.812018208969E+03 0.48617E+01 -0.61965E+00 2925 0.630E+00 0.804E+00
DAV: 6 -0.811068984351E+03 0.94922E+00 -0.67705E+00 2940 0.577E+00 0.240E+00
DAV: 7 -0.811108610419E+03 -0.39626E-01 -0.13010E+00 2940 0.271E+00 0.188E+00
DAV: 8 -0.811118067644E+03 -0.94572E-02 -0.13697E-01 2940 0.876E-01 0.835E-01
DAV: 9 -0.811110932387E+03 0.71353E-02 -0.33039E-02 2955 0.447E-01 0.344E-01
DAV: 10 -0.811109832217E+03 0.11002E-02 -0.10981E-02 3420 0.344E-01 0.175E-01
DAV: 11 -0.811109989059E+03 -0.15684E-03 -0.77277E-03 2940 0.200E-01 0.139E-01
DAV: 12 -0.811109713444E+03 0.27561E-03 -0.87975E-04 3000 0.746E-02 0.757E-02
DAV: 13 -0.811109535337E+03 0.17811E-03 -0.57052E-04 3045 0.860E-02 0.332E-02
DAV: 14 -0.811109437852E+03 0.97485E-04 -0.23442E-04 3465 0.929E-02 0.295E-02
DAV: 15 -0.811109452258E+03 -0.14406E-04 -0.31520E-04 2925 0.383E-02 0.222E-02
DAV: 16 -0.811109448517E+03 0.37405E-05 -0.13457E-05 1875 0.817E-03
518 T= 485. E= -.80390352E+03 F= -.81110945E+03 E0= -.81111394E+03 EK= 0.72059E+01 SP= 0.00E+00 SK= 0.00E+00
519 T= 490. E= -.80474723E+03 F= -.81203666E+03 E0= -.81203666E+03 EK= 0.72894E+01 SP= 0.00E+00 SK= 0.00E+00
520 T= 468. E= -.80501875E+03 F= -.81197662E+03 E0= -.81197662E+03 EK= 0.69579E+01 SP= 0.00E+00 SK= 0.00E+00
521 T= 453. E= -.80503594E+03 F= -.81177276E+03 E0= -.81177276E+03 EK= 0.67368E+01 SP= 0.00E+00 SK= 0.00E+00
522 T= 481. E= -.80466868E+03 F= -.81181862E+03 E0= -.81181862E+03 EK= 0.71499E+01 SP= 0.00E+00 SK= 0.00E+00
523 T= 484. E= -.80428283E+03 F= -.81147198E+03 E0= -.81147198E+03 EK= 0.71892E+01 SP= 0.00E+00 SK= 0.00E+00
524 T= 492. E= -.80442509E+03 F= -.81174512E+03 E0= -.81174512E+03 EK= 0.73200E+01 SP= 0.00E+00 SK= 0.00E+00
525 T= 533. E= -.80430834E+03 F= -.81222537E+03 E0= -.81222537E+03 EK= 0.79170E+01 SP= 0.00E+00 SK= 0.00E+00
526 T= 545. E= -.80375604E+03 F= -.81185014E+03 E0= -.81185014E+03 EK= 0.80941E+01 SP= 0.00E+00 SK= 0.00E+00
527 T= 558. E= -.80368394E+03 F= -.81198030E+03 E0= -.81198030E+03 EK= 0.82964E+01 SP= 0.00E+00 SK= 0.00E+00
528 T= 508. E= -.80366388E+03 F= -.81121368E+03 E0= -.81121368E+03 EK= 0.75498E+01 SP= 0.00E+00 SK= 0.00E+00
529 T= 515. E= -.80346804E+03 F= -.81111635E+03 E0= -.81111635E+03 EK= 0.76483E+01 SP= 0.00E+00 SK= 0.00E+00
530 T= 532. E= -.80357019E+03 F= -.81148088E+03 E0= -.81148088E+03 EK= 0.79107E+01 SP= 0.00E+00 SK= 0.00E+00
531 T= 525. E= -.80391191E+03 F= -.81171542E+03 E0= -.81171542E+03 EK= 0.78035E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780685494813E+03 0.30424E+02 -0.84604E+03 2520 0.193E+02
DAV: 2 -0.817847600474E+03 -0.37162E+02 -0.37140E+02 2985 0.349E+01
DAV: 3 -0.818315050134E+03 -0.46745E+00 -0.46733E+00 2985 0.415E+00
DAV: 4 -0.818328063294E+03 -0.13013E-01 -0.13011E-01 3000 0.636E-01 0.158E+01
DAV: 5 -0.813262835841E+03 0.50652E+01 -0.71562E+00 2970 0.674E+00 0.812E+00
DAV: 6 -0.812329904932E+03 0.93293E+00 -0.68360E+00 2940 0.604E+00 0.264E+00
DAV: 7 -0.812368012550E+03 -0.38108E-01 -0.11214E+00 2985 0.258E+00 0.210E+00
DAV: 8 -0.812372782759E+03 -0.47702E-02 -0.18769E-01 2955 0.945E-01 0.107E+00
DAV: 9 -0.812372477549E+03 0.30521E-03 -0.22354E-02 3225 0.558E-01 0.675E-01
DAV: 10 -0.812368171284E+03 0.43063E-02 -0.14541E-02 3195 0.439E-01 0.371E-01
DAV: 11 -0.812365223530E+03 0.29478E-02 -0.56301E-03 3045 0.308E-01 0.181E-01
DAV: 12 -0.812364388927E+03 0.83460E-03 -0.73034E-03 3000 0.241E-01 0.116E-01
DAV: 13 -0.812363922465E+03 0.46646E-03 -0.10778E-03 3075 0.105E-01 0.798E-02
DAV: 14 -0.812363456470E+03 0.46600E-03 -0.40271E-04 3495 0.111E-01 0.379E-02
DAV: 15 -0.812363370527E+03 0.85943E-04 -0.55594E-04 3015 0.747E-02 0.288E-02
DAV: 16 -0.812363367846E+03 0.26808E-05 -0.17408E-04 2985 0.307E-02 0.300E-02
DAV: 17 -0.812363360815E+03 0.70307E-05 -0.15370E-05 1905 0.938E-03
532 T= 536. E= -.80439615E+03 F= -.81236336E+03 E0= -.81238848E+03 EK= 0.79672E+01 SP= 0.00E+00 SK= 0.00E+00
533 T= 518. E= -.80418306E+03 F= -.81188015E+03 E0= -.81188015E+03 EK= 0.76971E+01 SP= 0.00E+00 SK= 0.00E+00
534 T= 530. E= -.80394261E+03 F= -.81181788E+03 E0= -.81181788E+03 EK= 0.78753E+01 SP= 0.00E+00 SK= 0.00E+00
535 T= 539. E= -.80381737E+03 F= -.81182640E+03 E0= -.81182640E+03 EK= 0.80090E+01 SP= 0.00E+00 SK= 0.00E+00
536 T= 518. E= -.80346833E+03 F= -.81116557E+03 E0= -.81116557E+03 EK= 0.76972E+01 SP= 0.00E+00 SK= 0.00E+00
537 T= 526. E= -.80325719E+03 F= -.81107507E+03 E0= -.81107507E+03 EK= 0.78179E+01 SP= 0.00E+00 SK= 0.00E+00
538 T= 510. E= -.80356817E+03 F= -.81114759E+03 E0= -.81114759E+03 EK= 0.75794E+01 SP= 0.00E+00 SK= 0.00E+00
539 T= 482. E= -.80409714E+03 F= -.81126124E+03 E0= -.81126124E+03 EK= 0.71641E+01 SP= 0.00E+00 SK= 0.00E+00
540 T= 498. E= -.80397779E+03 F= -.81138261E+03 E0= -.81138261E+03 EK= 0.74048E+01 SP= 0.00E+00 SK= 0.00E+00
541 T= 509. E= -.80344310E+03 F= -.81101376E+03 E0= -.81101376E+03 EK= 0.75707E+01 SP= 0.00E+00 SK= 0.00E+00
542 T= 528. E= -.80321037E+03 F= -.81105918E+03 E0= -.81105918E+03 EK= 0.78488E+01 SP= 0.00E+00 SK= 0.00E+00
543 T= 523. E= -.80308139E+03 F= -.81085806E+03 E0= -.81085806E+03 EK= 0.77767E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784953641523E+03 0.27410E+02 -0.72099E+03 2520 0.178E+02
DAV: 2 -0.815164821305E+03 -0.30211E+02 -0.30193E+02 3060 0.313E+01
DAV: 3 -0.815512736221E+03 -0.34791E+00 -0.34784E+00 2955 0.360E+00
DAV: 4 -0.815522560435E+03 -0.98242E-02 -0.98228E-02 3060 0.550E-01 0.149E+01
DAV: 5 -0.811212644770E+03 0.43099E+01 -0.53829E+00 2970 0.578E+00 0.789E+00
DAV: 6 -0.810333205999E+03 0.87944E+00 -0.62874E+00 3000 0.558E+00 0.222E+00
DAV: 7 -0.810369008455E+03 -0.35802E-01 -0.11704E+00 2955 0.264E+00 0.175E+00
DAV: 8 -0.810375336949E+03 -0.63285E-02 -0.12081E-01 2985 0.829E-01 0.807E-01
DAV: 9 -0.810366911627E+03 0.84253E-02 -0.35301E-02 3000 0.484E-01 0.356E-01
DAV: 10 -0.810364963461E+03 0.19482E-02 -0.92750E-03 3255 0.379E-01 0.245E-01
DAV: 11 -0.810363684053E+03 0.12794E-02 -0.74191E-03 2940 0.214E-01 0.181E-01
DAV: 12 -0.810362439506E+03 0.12445E-02 -0.10023E-03 3075 0.118E-01 0.143E-01
DAV: 13 -0.810360371719E+03 0.20678E-02 -0.15866E-03 4140 0.223E-01 0.982E-02
DAV: 14 -0.810359836769E+03 0.53495E-03 -0.15980E-03 3075 0.127E-01 0.797E-02
DAV: 15 -0.810359659710E+03 0.17706E-03 -0.58900E-04 3000 0.659E-02 0.472E-02
DAV: 16 -0.810359529808E+03 0.12990E-03 -0.26222E-04 3255 0.872E-02 0.434E-02
DAV: 17 -0.810359521916E+03 0.78914E-05 -0.15898E-04 3300 0.482E-02 0.259E-02
DAV: 18 -0.810359472995E+03 0.48921E-04 -0.81557E-05 3030 0.415E-02 0.155E-02
DAV: 19 -0.810359471498E+03 0.14968E-05 -0.81608E-05 2940 0.240E-02
544 T= 487. E= -.80311767E+03 F= -.81035947E+03 E0= -.81038361E+03 EK= 0.72418E+01 SP= 0.00E+00 SK= 0.00E+00
545 T= 519. E= -.80319551E+03 F= -.81091396E+03 E0= -.81091396E+03 EK= 0.77184E+01 SP= 0.00E+00 SK= 0.00E+00
546 T= 513. E= -.80296267E+03 F= -.81058967E+03 E0= -.81058967E+03 EK= 0.76270E+01 SP= 0.00E+00 SK= 0.00E+00
547 T= 530. E= -.80298669E+03 F= -.81086531E+03 E0= -.81086531E+03 EK= 0.78786E+01 SP= 0.00E+00 SK= 0.00E+00
548 T= 560. E= -.80322865E+03 F= -.81155129E+03 E0= -.81155129E+03 EK= 0.83226E+01 SP= 0.00E+00 SK= 0.00E+00
549 T= 563. E= -.80296785E+03 F= -.81134193E+03 E0= -.81134193E+03 EK= 0.83741E+01 SP= 0.00E+00 SK= 0.00E+00
550 T= 571. E= -.80310120E+03 F= -.81159135E+03 E0= -.81159135E+03 EK= 0.84901E+01 SP= 0.00E+00 SK= 0.00E+00
551 T= 564. E= -.80324372E+03 F= -.81162405E+03 E0= -.81162405E+03 EK= 0.83803E+01 SP= 0.00E+00 SK= 0.00E+00
552 T= 536. E= -.80281088E+03 F= -.81077402E+03 E0= -.81077402E+03 EK= 0.79631E+01 SP= 0.00E+00 SK= 0.00E+00
553 T= 563. E= -.80279053E+03 F= -.81116644E+03 E0= -.81116644E+03 EK= 0.83759E+01 SP= 0.00E+00 SK= 0.00E+00
554 T= 520. E= -.80281366E+03 F= -.81054404E+03 E0= -.81054404E+03 EK= 0.77304E+01 SP= 0.00E+00 SK= 0.00E+00
555 T= 502. E= -.80304846E+03 F= -.81050393E+03 E0= -.81050393E+03 EK= 0.74555E+01 SP= 0.00E+00 SK= 0.00E+00
556 T= 536. E= -.80361220E+03 F= -.81157267E+03 E0= -.81157267E+03 EK= 0.79605E+01 SP= 0.00E+00 SK= 0.00E+00
557 T= 523. E= -.80332858E+03 F= -.81110661E+03 E0= -.81110661E+03 EK= 0.77780E+01 SP= 0.00E+00 SK= 0.00E+00
558 T= 582. E= -.80320063E+03 F= -.81184934E+03 E0= -.81184934E+03 EK= 0.86487E+01 SP= 0.00E+00 SK= 0.00E+00
559 T= 598. E= -.80274023E+03 F= -.81163189E+03 E0= -.81163189E+03 EK= 0.88917E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.776075318637E+03 0.34284E+02 -0.89639E+03 2520 0.198E+02
DAV: 2 -0.816387810530E+03 -0.40312E+02 -0.40280E+02 2940 0.364E+01
DAV: 3 -0.816911189324E+03 -0.52338E+00 -0.52322E+00 2955 0.441E+00
DAV: 4 -0.816927241271E+03 -0.16052E-01 -0.16049E-01 2985 0.696E-01 0.157E+01
DAV: 5 -0.811852030103E+03 0.50752E+01 -0.62853E+00 2955 0.671E+00 0.825E+00
DAV: 6 -0.810840111455E+03 0.10119E+01 -0.68100E+00 2955 0.600E+00 0.251E+00
DAV: 7 -0.810898757949E+03 -0.58646E-01 -0.13277E+00 2970 0.271E+00 0.204E+00
DAV: 8 -0.810898668827E+03 0.89122E-04 -0.16484E-01 2955 0.927E-01 0.124E+00
DAV: 9 -0.810896979530E+03 0.16893E-02 -0.37992E-02 3120 0.560E-01 0.745E-01
DAV: 10 -0.810894120610E+03 0.28589E-02 -0.25569E-02 3135 0.416E-01 0.367E-01
DAV: 11 -0.810891732576E+03 0.23880E-02 -0.96864E-03 3315 0.331E-01 0.168E-01
DAV: 12 -0.810891930437E+03 -0.19786E-03 -0.64943E-03 2940 0.180E-01 0.106E-01
DAV: 13 -0.810891830632E+03 0.99805E-04 -0.51307E-04 3000 0.581E-02 0.611E-02
DAV: 14 -0.810891761360E+03 0.69272E-04 -0.38231E-04 3060 0.607E-02 0.299E-02
DAV: 15 -0.810891724525E+03 0.36834E-04 -0.10444E-04 3375 0.507E-02 0.248E-02
DAV: 16 -0.810891714775E+03 0.97508E-05 -0.11899E-04 3000 0.322E-02 0.124E-02
DAV: 17 -0.810891712412E+03 0.23630E-05 -0.19773E-05 2055 0.125E-02
560 T= 581. E= -.80225194E+03 F= -.81089171E+03 E0= -.81091825E+03 EK= 0.86398E+01 SP= 0.00E+00 SK= 0.00E+00
561 T= 604. E= -.80156554E+03 F= -.81054203E+03 E0= -.81054203E+03 EK= 0.89765E+01 SP= 0.00E+00 SK= 0.00E+00
562 T= 603. E= -.80106672E+03 F= -.81002799E+03 E0= -.81002799E+03 EK= 0.89613E+01 SP= 0.00E+00 SK= 0.00E+00
563 T= 620. E= -.80105075E+03 F= -.81026174E+03 E0= -.81026174E+03 EK= 0.92110E+01 SP= 0.00E+00 SK= 0.00E+00
564 T= 590. E= -.80116777E+03 F= -.80993342E+03 E0= -.80993342E+03 EK= 0.87656E+01 SP= 0.00E+00 SK= 0.00E+00
565 T= 623. E= -.80085877E+03 F= -.81012472E+03 E0= -.81012472E+03 EK= 0.92660E+01 SP= 0.00E+00 SK= 0.00E+00
566 T= 635. E= -.80075267E+03 F= -.81018548E+03 E0= -.81018548E+03 EK= 0.94328E+01 SP= 0.00E+00 SK= 0.00E+00
567 T= 609. E= -.80118773E+03 F= -.81023328E+03 E0= -.81023328E+03 EK= 0.90455E+01 SP= 0.00E+00 SK= 0.00E+00
568 T= 642. E= -.80163221E+03 F= -.81117678E+03 E0= -.81117678E+03 EK= 0.95446E+01 SP= 0.00E+00 SK= 0.00E+00
569 T= 658. E= -.80147401E+03 F= -.81125994E+03 E0= -.81125994E+03 EK= 0.97859E+01 SP= 0.00E+00 SK= 0.00E+00
570 T= 711. E= -.80158918E+03 F= -.81215682E+03 E0= -.81215682E+03 EK= 0.10568E+02 SP= 0.00E+00 SK= 0.00E+00
571 T= 689. E= -.80172727E+03 F= -.81196631E+03 E0= -.81196631E+03 EK= 0.10239E+02 SP= 0.00E+00 SK= 0.00E+00
572 T= 638. E= -.80208291E+03 F= -.81157103E+03 E0= -.81157103E+03 EK= 0.94881E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765894136931E+03 0.44998E+02 -0.10474E+04 2520 0.214E+02
DAV: 2 -0.816297145972E+03 -0.50403E+02 -0.50367E+02 3000 0.407E+01
DAV: 3 -0.816948098574E+03 -0.65095E+00 -0.65077E+00 3000 0.491E+00
DAV: 4 -0.816966905705E+03 -0.18807E-01 -0.18804E-01 3000 0.767E-01 0.173E+01
DAV: 5 -0.811537672797E+03 0.54292E+01 -0.69991E+00 2940 0.678E+00 0.909E+00
DAV: 6 -0.810462926953E+03 0.10747E+01 -0.73964E+00 3000 0.626E+00 0.274E+00
DAV: 7 -0.810516061323E+03 -0.53134E-01 -0.14519E+00 2925 0.286E+00 0.217E+00
DAV: 8 -0.810521052569E+03 -0.49912E-02 -0.18068E-01 2985 0.890E-01 0.123E+00
DAV: 9 -0.810520219452E+03 0.83312E-03 -0.54082E-02 3000 0.620E-01 0.698E-01
DAV: 10 -0.810515547362E+03 0.46721E-02 -0.24664E-02 3150 0.460E-01 0.257E-01
DAV: 11 -0.810515442497E+03 0.10487E-03 -0.10183E-02 3000 0.245E-01 0.137E-01
DAV: 12 -0.810515497018E+03 -0.54521E-04 -0.19992E-03 2985 0.980E-02 0.800E-02
DAV: 13 -0.810515475230E+03 0.21788E-04 -0.25448E-04 3015 0.462E-02 0.428E-02
DAV: 14 -0.810515455537E+03 0.19693E-04 -0.15593E-04 3240 0.469E-02 0.227E-02
DAV: 15 -0.810515448704E+03 0.68326E-05 -0.71346E-05 3000 0.301E-02
573 T= 579. E= -.80191089E+03 F= -.81051545E+03 E0= -.81053430E+03 EK= 0.86046E+01 SP= 0.00E+00 SK= 0.00E+00
574 T= 573. E= -.80147464E+03 F= -.80999124E+03 E0= -.80999124E+03 EK= 0.85166E+01 SP= 0.00E+00 SK= 0.00E+00
575 T= 613. E= -.80070690E+03 F= -.80981368E+03 E0= -.80981368E+03 EK= 0.91068E+01 SP= 0.00E+00 SK= 0.00E+00
576 T= 559. E= -.80079249E+03 F= -.80909709E+03 E0= -.80909709E+03 EK= 0.83046E+01 SP= 0.00E+00 SK= 0.00E+00
577 T= 592. E= -.80095486E+03 F= -.80975920E+03 E0= -.80975920E+03 EK= 0.88043E+01 SP= 0.00E+00 SK= 0.00E+00
578 T= 591. E= -.80096314E+03 F= -.80974421E+03 E0= -.80974421E+03 EK= 0.87811E+01 SP= 0.00E+00 SK= 0.00E+00
579 T= 560. E= -.80180997E+03 F= -.81014033E+03 E0= -.81014033E+03 EK= 0.83304E+01 SP= 0.00E+00 SK= 0.00E+00
580 T= 585. E= -.80202234E+03 F= -.81072361E+03 E0= -.81072361E+03 EK= 0.87013E+01 SP= 0.00E+00 SK= 0.00E+00
581 T= 560. E= -.80206892E+03 F= -.81039599E+03 E0= -.81039599E+03 EK= 0.83271E+01 SP= 0.00E+00 SK= 0.00E+00
582 T= 541. E= -.80232489E+03 F= -.81036788E+03 E0= -.81036788E+03 EK= 0.80430E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788910444094E+03 0.21605E+02 -0.65824E+03 2520 0.169E+02
DAV: 2 -0.816136087659E+03 -0.27226E+02 -0.27210E+02 3015 0.301E+01
DAV: 3 -0.816479165324E+03 -0.34308E+00 -0.34301E+00 3015 0.355E+00
DAV: 4 -0.816488460541E+03 -0.92952E-02 -0.92939E-02 3015 0.539E-01 0.158E+01
DAV: 5 -0.812004956550E+03 0.44835E+01 -0.60692E+00 2970 0.609E+00 0.834E+00
DAV: 6 -0.811167383921E+03 0.83757E+00 -0.61806E+00 2970 0.561E+00 0.257E+00
DAV: 7 -0.811224840912E+03 -0.57457E-01 -0.11668E+00 2985 0.256E+00 0.220E+00
DAV: 8 -0.811213732769E+03 0.11108E-01 -0.14846E-01 2955 0.848E-01 0.142E+00
DAV: 9 -0.811221432795E+03 -0.77000E-02 -0.67853E-02 3810 0.960E-01 0.125E+00
DAV: 10 -0.811205525140E+03 0.15908E-01 -0.57832E-02 3090 0.536E-01 0.780E-01
DAV: 11 -0.811197943009E+03 0.75821E-02 -0.25812E-02 3045 0.418E-01 0.277E-01
DAV: 12 -0.811198065487E+03 -0.12248E-03 -0.95779E-03 2970 0.220E-01 0.156E-01
DAV: 13 -0.811197945782E+03 0.11971E-03 -0.20537E-03 3210 0.105E-01 0.974E-02
DAV: 14 -0.811197839393E+03 0.10639E-03 -0.45544E-04 3135 0.658E-02 0.443E-02
DAV: 15 -0.811197835419E+03 0.39737E-05 -0.23550E-04 3225 0.445E-02 0.427E-02
DAV: 16 -0.811197799611E+03 0.35808E-04 -0.94630E-05 2910 0.374E-02 0.198E-02
DAV: 17 -0.811197789712E+03 0.98992E-05 -0.43491E-05 2760 0.272E-02
583 T= 559. E= -.80288628E+03 F= -.81119779E+03 E0= -.81123304E+03 EK= 0.83115E+01 SP= 0.00E+00 SK= 0.00E+00
584 T= 517. E= -.80250320E+03 F= -.81018243E+03 E0= -.81018243E+03 EK= 0.76792E+01 SP= 0.00E+00 SK= 0.00E+00
585 T= 562. E= -.80300821E+03 F= -.81136759E+03 E0= -.81136759E+03 EK= 0.83594E+01 SP= 0.00E+00 SK= 0.00E+00
586 T= 536. E= -.80290402E+03 F= -.81087707E+03 E0= -.81087707E+03 EK= 0.79730E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.806658461528E+03 0.45393E+01 -0.19626E+03 2580 0.929E+01
DAV: 2 -0.812654190516E+03 -0.59957E+01 -0.59936E+01 3000 0.142E+01
DAV: 3 -0.812732468441E+03 -0.78278E-01 -0.78271E-01 2940 0.164E+00
DAV: 4 -0.812735111376E+03 -0.26429E-02 -0.26427E-02 2985 0.269E-01 0.101E+01
DAV: 5 -0.810895719511E+03 0.18394E+01 -0.23992E+00 2955 0.379E+00 0.540E+00
DAV: 6 -0.810564394551E+03 0.33132E+00 -0.28643E+00 2970 0.405E+00 0.156E+00
DAV: 7 -0.810575607657E+03 -0.11213E-01 -0.60278E-01 2940 0.168E+00 0.153E+00
DAV: 8 -0.810568103570E+03 0.75041E-02 -0.61963E-02 2970 0.579E-01 0.869E-01
DAV: 9 -0.810563091434E+03 0.50121E-02 -0.23954E-02 2970 0.389E-01 0.428E-01
DAV: 10 -0.810562494827E+03 0.59661E-03 -0.63771E-03 3150 0.270E-01 0.165E-01
DAV: 11 -0.810562204870E+03 0.28996E-03 -0.36866E-03 3030 0.164E-01 0.104E-01
DAV: 12 -0.810562131181E+03 0.73689E-04 -0.86182E-04 3000 0.757E-02 0.572E-02
DAV: 13 -0.810562050793E+03 0.80388E-04 -0.16100E-04 3090 0.543E-02 0.326E-02
DAV: 14 -0.810562010617E+03 0.40176E-04 -0.10527E-04 3105 0.550E-02 0.164E-02
DAV: 15 -0.810562009408E+03 0.12083E-05 -0.11744E-04 3015 0.349E-02 0.116E-02
DAV: 16 -0.810562009063E+03 0.34533E-06 -0.23065E-05 2010 0.104E-02
587 T= 519. E= -.80285279E+03 F= -.81056201E+03 E0= -.81057582E+03 EK= 0.77092E+01 SP= 0.00E+00 SK= 0.00E+00
588 T= 566. E= -.80319518E+03 F= -.81160159E+03 E0= -.81160159E+03 EK= 0.84064E+01 SP= 0.00E+00 SK= 0.00E+00
589 T= 489. E= -.80311711E+03 F= -.81038027E+03 E0= -.81038027E+03 EK= 0.72632E+01 SP= 0.00E+00 SK= 0.00E+00
590 T= 520. E= -.80330425E+03 F= -.81103137E+03 E0= -.81103137E+03 EK= 0.77271E+01 SP= 0.00E+00 SK= 0.00E+00
591 T= 544. E= -.80302608E+03 F= -.81110848E+03 E0= -.81110848E+03 EK= 0.80824E+01 SP= 0.00E+00 SK= 0.00E+00
592 T= 544. E= -.80312452E+03 F= -.81120695E+03 E0= -.81120695E+03 EK= 0.80824E+01 SP= 0.00E+00 SK= 0.00E+00
593 T= 547. E= -.80369249E+03 F= -.81182046E+03 E0= -.81182046E+03 EK= 0.81280E+01 SP= 0.00E+00 SK= 0.00E+00
594 T= 524. E= -.80372645E+03 F= -.81152033E+03 E0= -.81152033E+03 EK= 0.77939E+01 SP= 0.00E+00 SK= 0.00E+00
595 T= 533. E= -.80377377E+03 F= -.81169495E+03 E0= -.81169495E+03 EK= 0.79212E+01 SP= 0.00E+00 SK= 0.00E+00
596 T= 529. E= -.80410235E+03 F= -.81197064E+03 E0= -.81197064E+03 EK= 0.78683E+01 SP= 0.00E+00 SK= 0.00E+00
597 T= 542. E= -.80400832E+03 F= -.81206975E+03 E0= -.81206975E+03 EK= 0.80614E+01 SP= 0.00E+00 SK= 0.00E+00
598 T= 566. E= -.80411003E+03 F= -.81251938E+03 E0= -.81251938E+03 EK= 0.84093E+01 SP= 0.00E+00 SK= 0.00E+00
599 T= 527. E= -.80447208E+03 F= -.81230959E+03 E0= -.81230959E+03 EK= 0.78375E+01 SP= 0.00E+00 SK= 0.00E+00
600 T= 492. E= -.80459904E+03 F= -.81191911E+03 E0= -.81191911E+03 EK= 0.73201E+01 SP= 0.00E+00 SK= 0.00E+00
601 T= 494. E= -.80465548E+03 F= -.81199219E+03 E0= -.81199219E+03 EK= 0.73367E+01 SP= 0.00E+00 SK= 0.00E+00
602 T= 461. E= -.80433127E+03 F= -.81119141E+03 E0= -.81119141E+03 EK= 0.68601E+01 SP= 0.00E+00 SK= 0.00E+00
603 T= 508. E= -.80424183E+03 F= -.81178687E+03 E0= -.81178687E+03 EK= 0.75450E+01 SP= 0.00E+00 SK= 0.00E+00
604 T= 534. E= -.80379670E+03 F= -.81173764E+03 E0= -.81173764E+03 EK= 0.79409E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.766303708306E+03 0.44258E+02 -0.10506E+04 2520 0.213E+02
DAV: 2 -0.817812119136E+03 -0.51508E+02 -0.51452E+02 3030 0.412E+01
DAV: 3 -0.818506053140E+03 -0.69393E+00 -0.69369E+00 2985 0.506E+00
DAV: 4 -0.818526501345E+03 -0.20448E-01 -0.20445E-01 3030 0.783E-01 0.181E+01
DAV: 5 -0.812473023948E+03 0.60535E+01 -0.81023E+00 2940 0.696E+00 0.955E+00
DAV: 6 -0.811353907284E+03 0.11191E+01 -0.74948E+00 3000 0.626E+00 0.298E+00
DAV: 7 -0.811421091339E+03 -0.67184E-01 -0.13403E+00 2985 0.256E+00 0.223E+00
DAV: 8 -0.811421385519E+03 -0.29418E-03 -0.16517E-01 3000 0.892E-01 0.121E+00
DAV: 9 -0.811421064693E+03 0.32083E-03 -0.30618E-02 3045 0.527E-01 0.539E-01
DAV: 10 -0.811419738119E+03 0.13266E-02 -0.10597E-02 3015 0.314E-01 0.191E-01
DAV: 11 -0.811419522296E+03 0.21582E-03 -0.68827E-03 3015 0.223E-01 0.101E-01
DAV: 12 -0.811419465957E+03 0.56340E-04 -0.92754E-04 3015 0.707E-02 0.679E-02
DAV: 13 -0.811419374605E+03 0.91351E-04 -0.16473E-04 3015 0.490E-02 0.336E-02
DAV: 14 -0.811419275873E+03 0.98732E-04 -0.18590E-04 3315 0.674E-02 0.212E-02
DAV: 15 -0.811419244516E+03 0.31357E-04 -0.16330E-04 3150 0.439E-02 0.186E-02
DAV: 16 -0.811419231908E+03 0.12608E-04 -0.59030E-05 2940 0.212E-02 0.148E-02
DAV: 17 -0.811419216008E+03 0.15900E-04 -0.36108E-06 1965 0.142E-02 0.117E-02
DAV: 18 -0.811419176908E+03 0.39100E-04 -0.21944E-05 2805 0.362E-02 0.120E-02
DAV: 19 -0.811419162961E+03 0.13947E-04 -0.72067E-05 2865 0.244E-02 0.107E-02
DAV: 20 -0.811419140232E+03 0.22729E-04 0.50935E-07 2085 0.256E-02 0.882E-03
DAV: 21 -0.811419086073E+03 0.54160E-04 -0.18291E-04 3675 0.856E-02 0.843E-03
DAV: 22 -0.811419107862E+03 -0.21789E-04 -0.26472E-04 3000 0.313E-02 0.144E-02
DAV: 23 -0.811419106978E+03 0.88425E-06 -0.12704E-05 1845 0.883E-03
605 T= 543. E= -.80334801E+03 F= -.81141911E+03 E0= -.81143058E+03 EK= 0.80711E+01 SP= 0.00E+00 SK= 0.00E+00
606 T= 551. E= -.80373064E+03 F= -.81192087E+03 E0= -.81192087E+03 EK= 0.81902E+01 SP= 0.00E+00 SK= 0.00E+00
607 T= 508. E= -.80379119E+03 F= -.81133782E+03 E0= -.81133782E+03 EK= 0.75466E+01 SP= 0.00E+00 SK= 0.00E+00
608 T= 495. E= -.80372206E+03 F= -.81107297E+03 E0= -.81107297E+03 EK= 0.73509E+01 SP= 0.00E+00 SK= 0.00E+00
609 T= 507. E= -.80381367E+03 F= -.81135255E+03 E0= -.81135255E+03 EK= 0.75389E+01 SP= 0.00E+00 SK= 0.00E+00
610 T= 509. E= -.80374816E+03 F= -.81132120E+03 E0= -.81132120E+03 EK= 0.75730E+01 SP= 0.00E+00 SK= 0.00E+00
611 T= 527. E= -.80392113E+03 F= -.81175636E+03 E0= -.81175636E+03 EK= 0.78352E+01 SP= 0.00E+00 SK= 0.00E+00
612 T= 540. E= -.80373865E+03 F= -.81176180E+03 E0= -.81176180E+03 EK= 0.80232E+01 SP= 0.00E+00 SK= 0.00E+00
613 T= 552. E= -.80360786E+03 F= -.81180925E+03 E0= -.81180925E+03 EK= 0.82014E+01 SP= 0.00E+00 SK= 0.00E+00
614 T= 568. E= -.80357147E+03 F= -.81201489E+03 E0= -.81201489E+03 EK= 0.84434E+01 SP= 0.00E+00 SK= 0.00E+00
615 T= 542. E= -.80342581E+03 F= -.81147670E+03 E0= -.81147670E+03 EK= 0.80509E+01 SP= 0.00E+00 SK= 0.00E+00
616 T= 549. E= -.80311624E+03 F= -.81127413E+03 E0= -.81127413E+03 EK= 0.81579E+01 SP= 0.00E+00 SK= 0.00E+00
617 T= 578. E= -.80246379E+03 F= -.81105206E+03 E0= -.81105206E+03 EK= 0.85883E+01 SP= 0.00E+00 SK= 0.00E+00
618 T= 577. E= -.80213779E+03 F= -.81071382E+03 E0= -.81071382E+03 EK= 0.85760E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779707647543E+03 0.31711E+02 -0.82136E+03 2520 0.190E+02
DAV: 2 -0.815910576056E+03 -0.36203E+02 -0.36184E+02 3030 0.346E+01
DAV: 3 -0.816351745350E+03 -0.44117E+00 -0.44108E+00 3000 0.398E+00
DAV: 4 -0.816363832843E+03 -0.12087E-01 -0.12086E-01 3015 0.626E-01 0.157E+01
DAV: 5 -0.811674149722E+03 0.46897E+01 -0.68802E+00 2940 0.673E+00 0.812E+00
DAV: 6 -0.810844364347E+03 0.82979E+00 -0.58964E+00 3000 0.573E+00 0.283E+00
DAV: 7 -0.810879106802E+03 -0.34742E-01 -0.10775E+00 3030 0.254E+00 0.205E+00
DAV: 8 -0.810881681170E+03 -0.25744E-02 -0.15666E-01 2940 0.915E-01 0.965E-01
DAV: 9 -0.810878824215E+03 0.28570E-02 -0.25617E-02 3030 0.443E-01 0.458E-01
DAV: 10 -0.810877428163E+03 0.13961E-02 -0.82381E-03 3015 0.277E-01 0.148E-01
DAV: 11 -0.810877577513E+03 -0.14935E-03 -0.47159E-03 3000 0.176E-01 0.901E-02
DAV: 12 -0.810877579945E+03 -0.24315E-05 -0.58331E-04 3030 0.566E-02 0.646E-02
DAV: 13 -0.810877555478E+03 0.24467E-04 -0.13398E-04 3000 0.280E-02 0.306E-02
DAV: 14 -0.810877533631E+03 0.21847E-04 -0.11364E-04 3030 0.456E-02 0.185E-02
DAV: 15 -0.810877531676E+03 0.19555E-05 -0.92941E-05 2835 0.276E-02
619 T= 562. E= -.80252441E+03 F= -.81087753E+03 E0= -.81088587E+03 EK= 0.83531E+01 SP= 0.00E+00 SK= 0.00E+00
620 T= 541. E= -.80231367E+03 F= -.81036049E+03 E0= -.81036049E+03 EK= 0.80468E+01 SP= 0.00E+00 SK= 0.00E+00
621 T= 564. E= -.80213997E+03 F= -.81052491E+03 E0= -.81052491E+03 EK= 0.83849E+01 SP= 0.00E+00 SK= 0.00E+00
622 T= 544. E= -.80231195E+03 F= -.81039785E+03 E0= -.81039785E+03 EK= 0.80859E+01 SP= 0.00E+00 SK= 0.00E+00
623 T= 544. E= -.80215132E+03 F= -.81023783E+03 E0= -.81023783E+03 EK= 0.80865E+01 SP= 0.00E+00 SK= 0.00E+00
624 T= 556. E= -.80194183E+03 F= -.81020001E+03 E0= -.81020001E+03 EK= 0.82582E+01 SP= 0.00E+00 SK= 0.00E+00
625 T= 551. E= -.80179795E+03 F= -.80999098E+03 E0= -.80999098E+03 EK= 0.81930E+01 SP= 0.00E+00 SK= 0.00E+00
626 T= 572. E= -.80171998E+03 F= -.81022219E+03 E0= -.81022219E+03 EK= 0.85022E+01 SP= 0.00E+00 SK= 0.00E+00
627 T= 593. E= -.80201216E+03 F= -.81082126E+03 E0= -.81082126E+03 EK= 0.88091E+01 SP= 0.00E+00 SK= 0.00E+00
628 T= 553. E= -.80227031E+03 F= -.81048754E+03 E0= -.81048754E+03 EK= 0.82172E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791207166929E+03 0.19670E+02 -0.60525E+03 2520 0.163E+02
DAV: 2 -0.815320702259E+03 -0.24114E+02 -0.24100E+02 3000 0.284E+01
DAV: 3 -0.815634822282E+03 -0.31412E+00 -0.31404E+00 3000 0.339E+00
DAV: 4 -0.815645059605E+03 -0.10237E-01 -0.10236E-01 3045 0.547E-01 0.147E+01
DAV: 5 -0.811469665733E+03 0.41754E+01 -0.53354E+00 2970 0.586E+00 0.781E+00
DAV: 6 -0.810545949888E+03 0.92372E+00 -0.58930E+00 2970 0.589E+00 0.226E+00
DAV: 7 -0.810611457488E+03 -0.65508E-01 -0.12865E+00 2985 0.251E+00 0.199E+00
DAV: 8 -0.810606630421E+03 0.48271E-02 -0.11135E-01 2955 0.740E-01 0.108E+00
DAV: 9 -0.810598644367E+03 0.79861E-02 -0.39806E-02 3000 0.464E-01 0.439E-01
DAV: 10 -0.810597492461E+03 0.11519E-02 -0.84169E-03 3060 0.306E-01 0.183E-01
DAV: 11 -0.810597486373E+03 0.60887E-05 -0.75633E-03 2985 0.218E-01 0.123E-01
DAV: 12 -0.810597336136E+03 0.15024E-03 -0.12768E-03 3000 0.944E-02 0.599E-02
DAV: 13 -0.810597287005E+03 0.49131E-04 -0.35242E-04 3000 0.543E-02 0.362E-02
DAV: 14 -0.810597217382E+03 0.69623E-04 -0.14051E-04 2970 0.634E-02 0.266E-02
DAV: 15 -0.810597209960E+03 0.74217E-05 -0.23900E-04 3000 0.421E-02 0.142E-02
DAV: 16 -0.810597210109E+03 -0.14895E-06 -0.38750E-05 2445 0.138E-02
629 T= 535. E= -.80265071E+03 F= -.81059721E+03 E0= -.81060150E+03 EK= 0.79465E+01 SP= 0.00E+00 SK= 0.00E+00
630 T= 532. E= -.80311843E+03 F= -.81102958E+03 E0= -.81102958E+03 EK= 0.79112E+01 SP= 0.00E+00 SK= 0.00E+00
631 T= 503. E= -.80337167E+03 F= -.81085290E+03 E0= -.81085290E+03 EK= 0.74812E+01 SP= 0.00E+00 SK= 0.00E+00
632 T= 494. E= -.80340883E+03 F= -.81075135E+03 E0= -.81075135E+03 EK= 0.73425E+01 SP= 0.00E+00 SK= 0.00E+00
633 T= 501. E= -.80385621E+03 F= -.81130138E+03 E0= -.81130138E+03 EK= 0.74452E+01 SP= 0.00E+00 SK= 0.00E+00
634 T= 499. E= -.80396411E+03 F= -.81138902E+03 E0= -.81138902E+03 EK= 0.74249E+01 SP= 0.00E+00 SK= 0.00E+00
635 T= 552. E= -.80373453E+03 F= -.81194472E+03 E0= -.81194472E+03 EK= 0.82102E+01 SP= 0.00E+00 SK= 0.00E+00
636 T= 595. E= -.80364133E+03 F= -.81248079E+03 E0= -.81248079E+03 EK= 0.88395E+01 SP= 0.00E+00 SK= 0.00E+00
637 T= 558. E= -.80386075E+03 F= -.81215592E+03 E0= -.81215592E+03 EK= 0.82952E+01 SP= 0.00E+00 SK= 0.00E+00
638 T= 526. E= -.80422405E+03 F= -.81204020E+03 E0= -.81204020E+03 EK= 0.78161E+01 SP= 0.00E+00 SK= 0.00E+00
639 T= 499. E= -.80451824E+03 F= -.81192950E+03 E0= -.81192950E+03 EK= 0.74113E+01 SP= 0.00E+00 SK= 0.00E+00
640 T= 481. E= -.80447141E+03 F= -.81162272E+03 E0= -.81162272E+03 EK= 0.71513E+01 SP= 0.00E+00 SK= 0.00E+00
641 T= 481. E= -.80457432E+03 F= -.81172301E+03 E0= -.81172301E+03 EK= 0.71487E+01 SP= 0.00E+00 SK= 0.00E+00
642 T= 500. E= -.80481335E+03 F= -.81223846E+03 E0= -.81223846E+03 EK= 0.74251E+01 SP= 0.00E+00 SK= 0.00E+00
643 T= 538. E= -.80425042E+03 F= -.81224806E+03 E0= -.81224806E+03 EK= 0.79976E+01 SP= 0.00E+00 SK= 0.00E+00
644 T= 549. E= -.80397260E+03 F= -.81213244E+03 E0= -.81213244E+03 EK= 0.81598E+01 SP= 0.00E+00 SK= 0.00E+00
645 T= 505. E= -.80447379E+03 F= -.81198063E+03 E0= -.81198063E+03 EK= 0.75068E+01 SP= 0.00E+00 SK= 0.00E+00
646 T= 504. E= -.80441661E+03 F= -.81191593E+03 E0= -.81191593E+03 EK= 0.74993E+01 SP= 0.00E+00 SK= 0.00E+00
647 T= 524. E= -.80412691E+03 F= -.81192264E+03 E0= -.81192264E+03 EK= 0.77957E+01 SP= 0.00E+00 SK= 0.00E+00
648 T= 557. E= -.80390233E+03 F= -.81218784E+03 E0= -.81218784E+03 EK= 0.82855E+01 SP= 0.00E+00 SK= 0.00E+00
649 T= 570. E= -.80370005E+03 F= -.81217834E+03 E0= -.81217834E+03 EK= 0.84783E+01 SP= 0.00E+00 SK= 0.00E+00
650 T= 529. E= -.80348551E+03 F= -.81134488E+03 E0= -.81134488E+03 EK= 0.78594E+01 SP= 0.00E+00 SK= 0.00E+00
651 T= 527. E= -.80348458E+03 F= -.81131931E+03 E0= -.81131931E+03 EK= 0.78347E+01 SP= 0.00E+00 SK= 0.00E+00
652 T= 533. E= -.80287494E+03 F= -.81079601E+03 E0= -.81079601E+03 EK= 0.79211E+01 SP= 0.00E+00 SK= 0.00E+00
653 T= 532. E= -.80256984E+03 F= -.81048428E+03 E0= -.81048428E+03 EK= 0.79144E+01 SP= 0.00E+00 SK= 0.00E+00
654 T= 543. E= -.80252884E+03 F= -.81059848E+03 E0= -.81059848E+03 EK= 0.80696E+01 SP= 0.00E+00 SK= 0.00E+00
655 T= 579. E= -.80201551E+03 F= -.81062338E+03 E0= -.81062338E+03 EK= 0.86079E+01 SP= 0.00E+00 SK= 0.00E+00
656 T= 577. E= -.80229883E+03 F= -.81087825E+03 E0= -.81087825E+03 EK= 0.85794E+01 SP= 0.00E+00 SK= 0.00E+00
657 T= 573. E= -.80280123E+03 F= -.81131801E+03 E0= -.81131801E+03 EK= 0.85168E+01 SP= 0.00E+00 SK= 0.00E+00
658 T= 562. E= -.80300629E+03 F= -.81136524E+03 E0= -.81136524E+03 EK= 0.83590E+01 SP= 0.00E+00 SK= 0.00E+00
659 T= 539. E= -.80356512E+03 F= -.81157256E+03 E0= -.81157256E+03 EK= 0.80074E+01 SP= 0.00E+00 SK= 0.00E+00
660 T= 506. E= -.80346887E+03 F= -.81098986E+03 E0= -.81098986E+03 EK= 0.75210E+01 SP= 0.00E+00 SK= 0.00E+00
661 T= 527. E= -.80349149E+03 F= -.81132397E+03 E0= -.81132397E+03 EK= 0.78325E+01 SP= 0.00E+00 SK= 0.00E+00
662 T= 522. E= -.80348189E+03 F= -.81124492E+03 E0= -.81124492E+03 EK= 0.77630E+01 SP= 0.00E+00 SK= 0.00E+00
663 T= 503. E= -.80362980E+03 F= -.81111228E+03 E0= -.81111228E+03 EK= 0.74825E+01 SP= 0.00E+00 SK= 0.00E+00
664 T= 509. E= -.80407155E+03 F= -.81163751E+03 E0= -.81163751E+03 EK= 0.75660E+01 SP= 0.00E+00 SK= 0.00E+00
665 T= 477. E= -.80415852E+03 F= -.81124881E+03 E0= -.81124881E+03 EK= 0.70903E+01 SP= 0.00E+00 SK= 0.00E+00
666 T= 472. E= -.80420842E+03 F= -.81122614E+03 E0= -.81122614E+03 EK= 0.70177E+01 SP= 0.00E+00 SK= 0.00E+00
667 T= 499. E= -.80440069E+03 F= -.81182444E+03 E0= -.81182444E+03 EK= 0.74237E+01 SP= 0.00E+00 SK= 0.00E+00
668 T= 534. E= -.80419683E+03 F= -.81213250E+03 E0= -.81213250E+03 EK= 0.79357E+01 SP= 0.00E+00 SK= 0.00E+00
669 T= 556. E= -.80405229E+03 F= -.81231096E+03 E0= -.81231096E+03 EK= 0.82587E+01 SP= 0.00E+00 SK= 0.00E+00
670 T= 564. E= -.80422765E+03 F= -.81261580E+03 E0= -.81261580E+03 EK= 0.83881E+01 SP= 0.00E+00 SK= 0.00E+00
671 T= 497. E= -.80455224E+03 F= -.81194668E+03 E0= -.81194668E+03 EK= 0.73944E+01 SP= 0.00E+00 SK= 0.00E+00
672 T= 492. E= -.80460462E+03 F= -.81192290E+03 E0= -.81192290E+03 EK= 0.73183E+01 SP= 0.00E+00 SK= 0.00E+00
673 T= 490. E= -.80470732E+03 F= -.81199385E+03 E0= -.81199385E+03 EK= 0.72865E+01 SP= 0.00E+00 SK= 0.00E+00
674 T= 475. E= -.80508189E+03 F= -.81214574E+03 E0= -.81214574E+03 EK= 0.70638E+01 SP= 0.00E+00 SK= 0.00E+00
675 T= 530. E= -.80471152E+03 F= -.81258907E+03 E0= -.81258907E+03 EK= 0.78775E+01 SP= 0.00E+00 SK= 0.00E+00
676 T= 552. E= -.80431437E+03 F= -.81252195E+03 E0= -.81252195E+03 EK= 0.82076E+01 SP= 0.00E+00 SK= 0.00E+00
677 T= 553. E= -.80427048E+03 F= -.81248873E+03 E0= -.81248873E+03 EK= 0.82183E+01 SP= 0.00E+00 SK= 0.00E+00
678 T= 550. E= -.80409677E+03 F= -.81226851E+03 E0= -.81226851E+03 EK= 0.81717E+01 SP= 0.00E+00 SK= 0.00E+00
679 T= 515. E= -.80405164E+03 F= -.81171219E+03 E0= -.81171219E+03 EK= 0.76605E+01 SP= 0.00E+00 SK= 0.00E+00
680 T= 524. E= -.80402314E+03 F= -.81181199E+03 E0= -.81181199E+03 EK= 0.77888E+01 SP= 0.00E+00 SK= 0.00E+00
681 T= 534. E= -.80372357E+03 F= -.81165890E+03 E0= -.81165890E+03 EK= 0.79353E+01 SP= 0.00E+00 SK= 0.00E+00
682 T= 541. E= -.80332406E+03 F= -.81137216E+03 E0= -.81137216E+03 EK= 0.80481E+01 SP= 0.00E+00 SK= 0.00E+00
683 T= 547. E= -.80350475E+03 F= -.81164206E+03 E0= -.81164206E+03 EK= 0.81373E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.651969602983E+03 0.15863E+03 -0.22141E+04 2520 0.307E+02
DAV: 2 -0.820952828983E+03 -0.16898E+03 -0.16876E+03 3075 0.737E+01
DAV: 3 -0.823291594807E+03 -0.23388E+01 -0.23379E+01 2970 0.963E+00
DAV: 4 -0.823339664131E+03 -0.48069E-01 -0.48062E-01 3105 0.130E+00 0.228E+01
DAV: 5 -0.812767981395E+03 0.10572E+02 -0.16785E+01 2940 0.977E+00 0.117E+01
DAV: 6 -0.810855599533E+03 0.19124E+01 -0.11311E+01 3000 0.791E+00 0.441E+00
DAV: 7 -0.810897588068E+03 -0.41989E-01 -0.23001E+00 3000 0.381E+00 0.279E+00
DAV: 8 -0.810893465606E+03 0.41225E-02 -0.36933E-01 3000 0.136E+00 0.121E+00
DAV: 9 -0.810877413458E+03 0.16052E-01 -0.54669E-02 3000 0.726E-01 0.505E-01
DAV: 10 -0.810872451492E+03 0.49620E-02 -0.19368E-02 3300 0.570E-01 0.192E-01
DAV: 11 -0.810872287204E+03 0.16429E-03 -0.13183E-02 3000 0.297E-01 0.196E-01
DAV: 12 -0.810871912067E+03 0.37514E-03 -0.11296E-03 2985 0.785E-02 0.151E-01
DAV: 13 -0.810871120942E+03 0.79113E-03 -0.11221E-03 3015 0.148E-01 0.478E-02
DAV: 14 -0.810870916009E+03 0.20493E-03 -0.98613E-04 3165 0.124E-01 0.779E-02
DAV: 15 -0.810870922565E+03 -0.65561E-05 -0.99078E-04 2940 0.781E-02 0.320E-02
DAV: 16 -0.810870908298E+03 0.14267E-04 -0.97594E-05 2985 0.258E-02 0.202E-02
DAV: 17 -0.810870903790E+03 0.45077E-05 -0.40248E-05 2760 0.212E-02
684 T= 520. E= -.80313445E+03 F= -.81087090E+03 E0= -.81087591E+03 EK= 0.77364E+01 SP= 0.00E+00 SK= 0.00E+00
685 T= 554. E= -.80300829E+03 F= -.81124888E+03 E0= -.81124888E+03 EK= 0.82406E+01 SP= 0.00E+00 SK= 0.00E+00
686 T= 562. E= -.80284225E+03 F= -.81119434E+03 E0= -.81119434E+03 EK= 0.83521E+01 SP= 0.00E+00 SK= 0.00E+00
687 T= 569. E= -.80280732E+03 F= -.81126505E+03 E0= -.81126505E+03 EK= 0.84577E+01 SP= 0.00E+00 SK= 0.00E+00
688 T= 567. E= -.80300479E+03 F= -.81142677E+03 E0= -.81142677E+03 EK= 0.84220E+01 SP= 0.00E+00 SK= 0.00E+00
689 T= 531. E= -.80351834E+03 F= -.81141020E+03 E0= -.81141020E+03 EK= 0.78919E+01 SP= 0.00E+00 SK= 0.00E+00
690 T= 507. E= -.80346221E+03 F= -.81100171E+03 E0= -.81100171E+03 EK= 0.75395E+01 SP= 0.00E+00 SK= 0.00E+00
691 T= 552. E= -.80321325E+03 F= -.81141474E+03 E0= -.81141474E+03 EK= 0.82015E+01 SP= 0.00E+00 SK= 0.00E+00
692 T= 611. E= -.80291369E+03 F= -.81199475E+03 E0= -.81199475E+03 EK= 0.90811E+01 SP= 0.00E+00 SK= 0.00E+00
693 T= 612. E= -.80265431E+03 F= -.81175729E+03 E0= -.81175729E+03 EK= 0.91030E+01 SP= 0.00E+00 SK= 0.00E+00
694 T= 640. E= -.80254237E+03 F= -.81205239E+03 E0= -.81205239E+03 EK= 0.95100E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785760363085E+03 0.25111E+02 -0.73522E+03 2520 0.180E+02
DAV: 2 -0.816819205803E+03 -0.31059E+02 -0.31040E+02 2985 0.322E+01
DAV: 3 -0.817220770960E+03 -0.40157E+00 -0.40146E+00 3000 0.385E+00
DAV: 4 -0.817232821918E+03 -0.12051E-01 -0.12049E-01 2985 0.606E-01 0.155E+01
DAV: 5 -0.812680903985E+03 0.45519E+01 -0.56482E+00 3000 0.637E+00 0.818E+00
DAV: 6 -0.811691623355E+03 0.98928E+00 -0.65443E+00 3000 0.616E+00 0.238E+00
DAV: 7 -0.811732455254E+03 -0.40832E-01 -0.13761E+00 3000 0.288E+00 0.186E+00
DAV: 8 -0.811727895382E+03 0.45599E-02 -0.14043E-01 2985 0.902E-01 0.904E-01
DAV: 9 -0.811715584963E+03 0.12310E-01 -0.38184E-02 3000 0.618E-01 0.462E-01
DAV: 10 -0.811712516555E+03 0.30684E-02 -0.14391E-02 3255 0.371E-01 0.223E-01
DAV: 11 -0.811711963002E+03 0.55355E-03 -0.92385E-03 3000 0.272E-01 0.137E-01
DAV: 12 -0.811711891119E+03 0.71884E-04 -0.15578E-03 2985 0.100E-01 0.103E-01
DAV: 13 -0.811711608550E+03 0.28257E-03 -0.42088E-04 3000 0.880E-02 0.396E-02
DAV: 14 -0.811711517713E+03 0.90837E-04 -0.35921E-04 3120 0.730E-02 0.251E-02
DAV: 15 -0.811711510907E+03 0.68058E-05 -0.21675E-04 3195 0.455E-02 0.171E-02
DAV: 16 -0.811711511940E+03 -0.10328E-05 -0.44244E-05 2520 0.139E-02
695 T= 616. E= -.80256045E+03 F= -.81171151E+03 E0= -.81172179E+03 EK= 0.91511E+01 SP= 0.00E+00 SK= 0.00E+00
696 T= 595. E= -.80233784E+03 F= -.81118684E+03 E0= -.81118684E+03 EK= 0.88490E+01 SP= 0.00E+00 SK= 0.00E+00
697 T= 620. E= -.80201542E+03 F= -.81122630E+03 E0= -.81122630E+03 EK= 0.92109E+01 SP= 0.00E+00 SK= 0.00E+00
698 T= 590. E= -.80181827E+03 F= -.81059229E+03 E0= -.81059229E+03 EK= 0.87740E+01 SP= 0.00E+00 SK= 0.00E+00
699 T= 583. E= -.80206170E+03 F= -.81073078E+03 E0= -.81073078E+03 EK= 0.86691E+01 SP= 0.00E+00 SK= 0.00E+00
700 T= 629. E= -.80179212E+03 F= -.81114358E+03 E0= -.81114358E+03 EK= 0.93515E+01 SP= 0.00E+00 SK= 0.00E+00
701 T= 661. E= -.80161007E+03 F= -.81143448E+03 E0= -.81143448E+03 EK= 0.98244E+01 SP= 0.00E+00 SK= 0.00E+00
702 T= 630. E= -.80174416E+03 F= -.81110711E+03 E0= -.81110711E+03 EK= 0.93630E+01 SP= 0.00E+00 SK= 0.00E+00
703 T= 595. E= -.80195662E+03 F= -.81079489E+03 E0= -.81079489E+03 EK= 0.88383E+01 SP= 0.00E+00 SK= 0.00E+00
704 T= 534. E= -.80214471E+03 F= -.81008063E+03 E0= -.81008063E+03 EK= 0.79359E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.782671854671E+03 0.29040E+02 -0.72541E+03 2520 0.178E+02
DAV: 2 -0.815231363738E+03 -0.32560E+02 -0.32528E+02 3090 0.328E+01
DAV: 3 -0.815605380133E+03 -0.37402E+00 -0.37394E+00 2985 0.372E+00
DAV: 4 -0.815614757046E+03 -0.93769E-02 -0.93756E-02 3045 0.551E-01 0.158E+01
DAV: 5 -0.810865339038E+03 0.47494E+01 -0.62077E+00 2985 0.616E+00 0.836E+00
DAV: 6 -0.809951093078E+03 0.91425E+00 -0.63917E+00 2985 0.570E+00 0.273E+00
DAV: 7 -0.809983756421E+03 -0.32663E-01 -0.11508E+00 3000 0.250E+00 0.238E+00
DAV: 8 -0.809975044736E+03 0.87117E-02 -0.22658E-01 2910 0.994E-01 0.145E+00
DAV: 9 -0.809978111527E+03 -0.30668E-02 -0.64868E-02 3375 0.615E-01 0.103E+00
DAV: 10 -0.809975142143E+03 0.29694E-02 -0.80961E-02 3390 0.472E-01 0.529E-01
DAV: 11 -0.809972161311E+03 0.29808E-02 -0.12720E-02 3090 0.308E-01 0.319E-01
DAV: 12 -0.809971256672E+03 0.90464E-03 -0.78385E-03 2970 0.217E-01 0.131E-01
DAV: 13 -0.809971346316E+03 -0.89645E-04 -0.16640E-03 3000 0.876E-02 0.780E-02
DAV: 14 -0.809971373427E+03 -0.27110E-04 -0.28060E-04 2970 0.368E-02 0.376E-02
DAV: 15 -0.809971396031E+03 -0.22604E-04 -0.13567E-04 2970 0.316E-02 0.190E-02
DAV: 16 -0.809971399006E+03 -0.29757E-05 -0.35920E-05 2520 0.192E-02
705 T= 510. E= -.80239649E+03 F= -.80997140E+03 E0= -.80999585E+03 EK= 0.75749E+01 SP= 0.00E+00 SK= 0.00E+00
706 T= 523. E= -.80272371E+03 F= -.81049412E+03 E0= -.81049412E+03 EK= 0.77704E+01 SP= 0.00E+00 SK= 0.00E+00
707 T= 514. E= -.80287052E+03 F= -.81051451E+03 E0= -.81051451E+03 EK= 0.76440E+01 SP= 0.00E+00 SK= 0.00E+00
708 T= 536. E= -.80297635E+03 F= -.81094752E+03 E0= -.81094752E+03 EK= 0.79712E+01 SP= 0.00E+00 SK= 0.00E+00
709 T= 531. E= -.80300869E+03 F= -.81090021E+03 E0= -.81090021E+03 EK= 0.78915E+01 SP= 0.00E+00 SK= 0.00E+00
710 T= 554. E= -.80295983E+03 F= -.81119591E+03 E0= -.81119591E+03 EK= 0.82361E+01 SP= 0.00E+00 SK= 0.00E+00
711 T= 622. E= -.80262039E+03 F= -.81186319E+03 E0= -.81186319E+03 EK= 0.92428E+01 SP= 0.00E+00 SK= 0.00E+00
712 T= 633. E= -.80236087E+03 F= -.81177177E+03 E0= -.81177177E+03 EK= 0.94109E+01 SP= 0.00E+00 SK= 0.00E+00
713 T= 587. E= -.80286023E+03 F= -.81158660E+03 E0= -.81158660E+03 EK= 0.87264E+01 SP= 0.00E+00 SK= 0.00E+00
714 T= 555. E= -.80320732E+03 F= -.81146128E+03 E0= -.81146128E+03 EK= 0.82540E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785210181889E+03 0.24761E+02 -0.74403E+03 2520 0.180E+02
DAV: 2 -0.816237444576E+03 -0.31027E+02 -0.31010E+02 3000 0.321E+01
DAV: 3 -0.816621807760E+03 -0.38436E+00 -0.38427E+00 3000 0.374E+00
DAV: 4 -0.816632635503E+03 -0.10828E-01 -0.10826E-01 3000 0.584E-01 0.155E+01
DAV: 5 -0.812044562663E+03 0.45881E+01 -0.59067E+00 2970 0.624E+00 0.812E+00
DAV: 6 -0.811093954723E+03 0.95061E+00 -0.63538E+00 2955 0.602E+00 0.259E+00
DAV: 7 -0.811141104057E+03 -0.47149E-01 -0.12541E+00 2985 0.269E+00 0.225E+00
DAV: 8 -0.811131534718E+03 0.95693E-02 -0.16513E-01 3015 0.886E-01 0.138E+00
DAV: 9 -0.811131312745E+03 0.22197E-03 -0.60800E-02 2970 0.619E-01 0.702E-01
DAV: 10 -0.811125421448E+03 0.58913E-02 -0.18658E-02 3210 0.483E-01 0.297E-01
DAV: 11 -0.811125046690E+03 0.37476E-03 -0.16109E-02 3000 0.316E-01 0.146E-01
DAV: 12 -0.811124990601E+03 0.56089E-04 -0.23773E-03 3000 0.121E-01 0.908E-02
DAV: 13 -0.811124919290E+03 0.71312E-04 -0.53280E-04 3000 0.655E-02 0.489E-02
DAV: 14 -0.811124850101E+03 0.69188E-04 -0.15158E-04 3090 0.671E-02 0.270E-02
DAV: 15 -0.811124810195E+03 0.39906E-04 -0.15056E-04 3345 0.583E-02 0.159E-02
DAV: 16 -0.811124811487E+03 -0.12914E-05 -0.14054E-04 3000 0.329E-02 0.158E-02
DAV: 17 -0.811124809903E+03 0.15843E-05 -0.12451E-05 1875 0.750E-03
715 T= 530. E= -.80324659E+03 F= -.81112481E+03 E0= -.81115496E+03 EK= 0.78782E+01 SP= 0.00E+00 SK= 0.00E+00
716 T= 548. E= -.80291157E+03 F= -.81106292E+03 E0= -.81106292E+03 EK= 0.81513E+01 SP= 0.00E+00 SK= 0.00E+00
717 T= 568. E= -.80278724E+03 F= -.81122479E+03 E0= -.81122479E+03 EK= 0.84375E+01 SP= 0.00E+00 SK= 0.00E+00
718 T= 593. E= -.80291593E+03 F= -.81173235E+03 E0= -.81173235E+03 EK= 0.88164E+01 SP= 0.00E+00 SK= 0.00E+00
719 T= 576. E= -.80279073E+03 F= -.81134931E+03 E0= -.81134931E+03 EK= 0.85586E+01 SP= 0.00E+00 SK= 0.00E+00
720 T= 587. E= -.80311624E+03 F= -.81183490E+03 E0= -.81183490E+03 EK= 0.87187E+01 SP= 0.00E+00 SK= 0.00E+00
721 T= 556. E= -.80336719E+03 F= -.81163481E+03 E0= -.81163481E+03 EK= 0.82676E+01 SP= 0.00E+00 SK= 0.00E+00
722 T= 517. E= -.80380546E+03 F= -.81148499E+03 E0= -.81148499E+03 EK= 0.76795E+01 SP= 0.00E+00 SK= 0.00E+00
723 T= 523. E= -.80366034E+03 F= -.81143546E+03 E0= -.81143546E+03 EK= 0.77751E+01 SP= 0.00E+00 SK= 0.00E+00
724 T= 502. E= -.80360606E+03 F= -.81107524E+03 E0= -.81107524E+03 EK= 0.74692E+01 SP= 0.00E+00 SK= 0.00E+00
725 T= 483. E= -.80411351E+03 F= -.81128901E+03 E0= -.81128901E+03 EK= 0.71755E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779982973542E+03 0.31142E+02 -0.82187E+03 2520 0.189E+02
DAV: 2 -0.816206211548E+03 -0.36223E+02 -0.36195E+02 3000 0.345E+01
DAV: 3 -0.816665433893E+03 -0.45922E+00 -0.45910E+00 2955 0.409E+00
DAV: 4 -0.816679066091E+03 -0.13632E-01 -0.13630E-01 3000 0.644E-01 0.156E+01
DAV: 5 -0.812106689479E+03 0.45724E+01 -0.55739E+00 2925 0.631E+00 0.823E+00
DAV: 6 -0.811176298392E+03 0.93039E+00 -0.65038E+00 2970 0.605E+00 0.238E+00
DAV: 7 -0.811231866659E+03 -0.55568E-01 -0.12815E+00 2955 0.264E+00 0.199E+00
DAV: 8 -0.811232595428E+03 -0.72877E-03 -0.12585E-01 3000 0.819E-01 0.114E+00
DAV: 9 -0.811228739777E+03 0.38557E-02 -0.31613E-02 3045 0.498E-01 0.577E-01
DAV: 10 -0.811223843294E+03 0.48965E-02 -0.11666E-02 3000 0.371E-01 0.216E-01
DAV: 11 -0.811223210249E+03 0.63304E-03 -0.98640E-03 3045 0.300E-01 0.141E-01
DAV: 12 -0.811223311449E+03 -0.10120E-03 -0.33073E-03 2940 0.125E-01 0.104E-01
DAV: 13 -0.811223143161E+03 0.16829E-03 -0.32951E-04 3000 0.481E-02 0.656E-02
DAV: 14 -0.811222898465E+03 0.24470E-03 -0.58664E-04 3150 0.115E-01 0.439E-02
DAV: 15 -0.811222856213E+03 0.42251E-04 -0.50554E-04 3315 0.723E-02 0.367E-02
DAV: 16 -0.811222853342E+03 0.28714E-05 -0.19881E-04 2940 0.320E-02 0.201E-02
DAV: 17 -0.811222844956E+03 0.83860E-05 -0.13248E-05 1965 0.124E-02
726 T= 473. E= -.80419298E+03 F= -.81122284E+03 E0= -.81124649E+03 EK= 0.70299E+01 SP= 0.00E+00 SK= 0.00E+00
727 T= 508. E= -.80403632E+03 F= -.81159398E+03 E0= -.81159398E+03 EK= 0.75577E+01 SP= 0.00E+00 SK= 0.00E+00
728 T= 530. E= -.80383985E+03 F= -.81171163E+03 E0= -.81171163E+03 EK= 0.78718E+01 SP= 0.00E+00 SK= 0.00E+00
729 T= 532. E= -.80344095E+03 F= -.81135358E+03 E0= -.81135358E+03 EK= 0.79126E+01 SP= 0.00E+00 SK= 0.00E+00
730 T= 498. E= -.80351919E+03 F= -.81091950E+03 E0= -.81091950E+03 EK= 0.74003E+01 SP= 0.00E+00 SK= 0.00E+00
731 T= 440. E= -.80342157E+03 F= -.80996410E+03 E0= -.80996410E+03 EK= 0.65425E+01 SP= 0.00E+00 SK= 0.00E+00
732 T= 442. E= -.80318242E+03 F= -.80974632E+03 E0= -.80974632E+03 EK= 0.65639E+01 SP= 0.00E+00 SK= 0.00E+00
733 T= 486. E= -.80292733E+03 F= -.81014966E+03 E0= -.81014966E+03 EK= 0.72223E+01 SP= 0.00E+00 SK= 0.00E+00
734 T= 468. E= -.80317229E+03 F= -.81012363E+03 E0= -.81012363E+03 EK= 0.69513E+01 SP= 0.00E+00 SK= 0.00E+00
735 T= 474. E= -.80322877E+03 F= -.81027041E+03 E0= -.81027041E+03 EK= 0.70416E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.790908695059E+03 0.20314E+02 -0.60161E+03 2520 0.163E+02
DAV: 2 -0.813937515076E+03 -0.23029E+02 -0.23015E+02 3000 0.277E+01
DAV: 3 -0.814230775644E+03 -0.29326E+00 -0.29319E+00 2985 0.328E+00
DAV: 4 -0.814240176042E+03 -0.94004E-02 -0.93989E-02 3000 0.526E-01 0.141E+01
DAV: 5 -0.810713485820E+03 0.35267E+01 -0.42439E+00 2970 0.531E+00 0.756E+00
DAV: 6 -0.809990218827E+03 0.72327E+00 -0.50713E+00 3000 0.546E+00 0.217E+00
DAV: 7 -0.810032400333E+03 -0.42182E-01 -0.10589E+00 2940 0.236E+00 0.187E+00
DAV: 8 -0.810032027670E+03 0.37266E-03 -0.98775E-02 2985 0.688E-01 0.111E+00
DAV: 9 -0.810031341431E+03 0.68624E-03 -0.34633E-02 2895 0.477E-01 0.550E-01
DAV: 10 -0.810028294650E+03 0.30468E-02 -0.11140E-02 3330 0.348E-01 0.206E-01
DAV: 11 -0.810028344940E+03 -0.50289E-04 -0.90608E-03 2970 0.225E-01 0.109E-01
DAV: 12 -0.810028351164E+03 -0.62243E-05 -0.11819E-03 2985 0.832E-02 0.631E-02
DAV: 13 -0.810028349673E+03 0.14909E-05 -0.28079E-04 3000 0.454E-02 0.329E-02
DAV: 14 -0.810028344192E+03 0.54814E-05 -0.64303E-05 3060 0.379E-02
736 T= 468. E= -.80307844E+03 F= -.81002834E+03 E0= -.81004957E+03 EK= 0.69499E+01 SP= 0.00E+00 SK= 0.00E+00
737 T= 484. E= -.80272279E+03 F= -.80991169E+03 E0= -.80991169E+03 EK= 0.71889E+01 SP= 0.00E+00 SK= 0.00E+00
738 T= 487. E= -.80283011E+03 F= -.81007369E+03 E0= -.81007369E+03 EK= 0.72436E+01 SP= 0.00E+00 SK= 0.00E+00
739 T= 494. E= -.80304276E+03 F= -.81038367E+03 E0= -.81038367E+03 EK= 0.73409E+01 SP= 0.00E+00 SK= 0.00E+00
740 T= 523. E= -.80268611E+03 F= -.81045895E+03 E0= -.81045895E+03 EK= 0.77728E+01 SP= 0.00E+00 SK= 0.00E+00
741 T= 555. E= -.80279087E+03 F= -.81104532E+03 E0= -.81104532E+03 EK= 0.82545E+01 SP= 0.00E+00 SK= 0.00E+00
742 T= 526. E= -.80314256E+03 F= -.81096274E+03 E0= -.81096274E+03 EK= 0.78202E+01 SP= 0.00E+00 SK= 0.00E+00
743 T= 472. E= -.80387587E+03 F= -.81089839E+03 E0= -.81089839E+03 EK= 0.70225E+01 SP= 0.00E+00 SK= 0.00E+00
744 T= 446. E= -.80421415E+03 F= -.81084234E+03 E0= -.81084234E+03 EK= 0.66282E+01 SP= 0.00E+00 SK= 0.00E+00
745 T= 490. E= -.80371399E+03 F= -.81100260E+03 E0= -.81100260E+03 EK= 0.72886E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.793000678417E+03 0.17028E+02 -0.59831E+03 2520 0.162E+02
DAV: 2 -0.815804910322E+03 -0.22804E+02 -0.22792E+02 3000 0.278E+01
DAV: 3 -0.816089284753E+03 -0.28437E+00 -0.28433E+00 3060 0.320E+00
DAV: 4 -0.816096457630E+03 -0.71729E-02 -0.71720E-02 3000 0.481E-01 0.145E+01
DAV: 5 -0.812062622715E+03 0.40338E+01 -0.54773E+00 2940 0.588E+00 0.755E+00
DAV: 6 -0.811202343746E+03 0.86028E+00 -0.51367E+00 2970 0.550E+00 0.245E+00
DAV: 7 -0.811241909208E+03 -0.39565E-01 -0.10962E+00 2940 0.249E+00 0.193E+00
DAV: 8 -0.811233764671E+03 0.81445E-02 -0.12107E-01 2985 0.756E-01 0.110E+00
DAV: 9 -0.811228956877E+03 0.48078E-02 -0.65775E-02 2985 0.558E-01 0.607E-01
DAV: 10 -0.811225119158E+03 0.38377E-02 -0.22878E-02 3225 0.334E-01 0.254E-01
DAV: 11 -0.811224104874E+03 0.10143E-02 -0.66215E-03 3180 0.247E-01 0.122E-01
DAV: 12 -0.811224092650E+03 0.12223E-04 -0.32386E-03 3045 0.149E-01 0.879E-02
DAV: 13 -0.811223957817E+03 0.13483E-03 -0.48389E-04 3000 0.629E-02 0.524E-02
DAV: 14 -0.811223830280E+03 0.12754E-03 -0.23724E-04 3000 0.669E-02 0.228E-02
DAV: 15 -0.811223789725E+03 0.40555E-04 -0.18563E-04 3330 0.545E-02 0.170E-02
DAV: 16 -0.811223791131E+03 -0.14062E-05 -0.13578E-04 3000 0.310E-02 0.131E-02
DAV: 17 -0.811223789597E+03 0.15345E-05 -0.13188E-05 1800 0.817E-03
746 T= 552. E= -.80301549E+03 F= -.81122379E+03 E0= -.81123929E+03 EK= 0.82083E+01 SP= 0.00E+00 SK= 0.00E+00
747 T= 577. E= -.80309393E+03 F= -.81167492E+03 E0= -.81167492E+03 EK= 0.85810E+01 SP= 0.00E+00 SK= 0.00E+00
748 T= 549. E= -.80361989E+03 F= -.81177690E+03 E0= -.81177690E+03 EK= 0.81570E+01 SP= 0.00E+00 SK= 0.00E+00
749 T= 539. E= -.80387306E+03 F= -.81188015E+03 E0= -.81188015E+03 EK= 0.80071E+01 SP= 0.00E+00 SK= 0.00E+00
750 T= 558. E= -.80411095E+03 F= -.81240131E+03 E0= -.81240131E+03 EK= 0.82904E+01 SP= 0.00E+00 SK= 0.00E+00
751 T= 539. E= -.80408239E+03 F= -.81209409E+03 E0= -.81209409E+03 EK= 0.80117E+01 SP= 0.00E+00 SK= 0.00E+00
752 T= 551. E= -.80371675E+03 F= -.81190951E+03 E0= -.81190951E+03 EK= 0.81928E+01 SP= 0.00E+00 SK= 0.00E+00
753 T= 543. E= -.80352472E+03 F= -.81160180E+03 E0= -.81160180E+03 EK= 0.80771E+01 SP= 0.00E+00 SK= 0.00E+00
754 T= 504. E= -.80375608E+03 F= -.81124901E+03 E0= -.81124901E+03 EK= 0.74929E+01 SP= 0.00E+00 SK= 0.00E+00
755 T= 489. E= -.80403660E+03 F= -.81131202E+03 E0= -.81131202E+03 EK= 0.72754E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784970691619E+03 0.26253E+02 -0.73846E+03 2520 0.181E+02
DAV: 2 -0.815630095726E+03 -0.30659E+02 -0.30640E+02 3000 0.316E+01
DAV: 3 -0.816005915761E+03 -0.37582E+00 -0.37573E+00 3000 0.372E+00
DAV: 4 -0.816017132886E+03 -0.11217E-01 -0.11216E-01 3000 0.585E-01 0.149E+01
DAV: 5 -0.811857921479E+03 0.41592E+01 -0.54522E+00 2925 0.588E+00 0.792E+00
DAV: 6 -0.810953983248E+03 0.90394E+00 -0.55863E+00 3000 0.566E+00 0.245E+00
DAV: 7 -0.810996752789E+03 -0.42770E-01 -0.11527E+00 3000 0.250E+00 0.199E+00
DAV: 8 -0.810992085384E+03 0.46674E-02 -0.12522E-01 2970 0.754E-01 0.104E+00
DAV: 9 -0.810989034833E+03 0.30506E-02 -0.37605E-02 3045 0.484E-01 0.617E-01
DAV: 10 -0.810986194534E+03 0.28403E-02 -0.16110E-02 3285 0.371E-01 0.280E-01
DAV: 11 -0.810984861097E+03 0.13334E-02 -0.49220E-03 3150 0.217E-01 0.137E-01
DAV: 12 -0.810984824162E+03 0.36936E-04 -0.32890E-03 3000 0.149E-01 0.861E-02
DAV: 13 -0.810984749434E+03 0.74728E-04 -0.55154E-04 3060 0.706E-02 0.523E-02
DAV: 14 -0.810984663468E+03 0.85965E-04 -0.19250E-04 3030 0.581E-02 0.248E-02
DAV: 15 -0.810984595867E+03 0.67601E-04 -0.12269E-04 3300 0.640E-02 0.159E-02
DAV: 16 -0.810984593140E+03 0.27276E-05 -0.19384E-04 3000 0.419E-02 0.136E-02
DAV: 17 -0.810984592558E+03 0.58172E-06 -0.30353E-05 2100 0.122E-02
756 T= 489. E= -.80371327E+03 F= -.81098459E+03 E0= -.81100394E+03 EK= 0.72713E+01 SP= 0.00E+00 SK= 0.00E+00
757 T= 511. E= -.80392621E+03 F= -.81151817E+03 E0= -.81151817E+03 EK= 0.75920E+01 SP= 0.00E+00 SK= 0.00E+00
758 T= 516. E= -.80424939E+03 F= -.81191735E+03 E0= -.81191735E+03 EK= 0.76680E+01 SP= 0.00E+00 SK= 0.00E+00
759 T= 501. E= -.80382777E+03 F= -.81128229E+03 E0= -.81128229E+03 EK= 0.74545E+01 SP= 0.00E+00 SK= 0.00E+00
760 T= 516. E= -.80403223E+03 F= -.81169576E+03 E0= -.81169576E+03 EK= 0.76635E+01 SP= 0.00E+00 SK= 0.00E+00
761 T= 471. E= -.80406421E+03 F= -.81107217E+03 E0= -.81107217E+03 EK= 0.70080E+01 SP= 0.00E+00 SK= 0.00E+00
762 T= 508. E= -.80362322E+03 F= -.81118005E+03 E0= -.81118005E+03 EK= 0.75568E+01 SP= 0.00E+00 SK= 0.00E+00
763 T= 543. E= -.80351536E+03 F= -.81158667E+03 E0= -.81158667E+03 EK= 0.80713E+01 SP= 0.00E+00 SK= 0.00E+00
764 T= 550. E= -.80360649E+03 F= -.81177893E+03 E0= -.81177893E+03 EK= 0.81724E+01 SP= 0.00E+00 SK= 0.00E+00
765 T= 547. E= -.80336865E+03 F= -.81150521E+03 E0= -.81150521E+03 EK= 0.81366E+01 SP= 0.00E+00 SK= 0.00E+00
766 T= 517. E= -.80332793E+03 F= -.81100895E+03 E0= -.81100895E+03 EK= 0.76810E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787205219860E+03 0.23779E+02 -0.64637E+03 2520 0.168E+02
DAV: 2 -0.814951447736E+03 -0.27746E+02 -0.27729E+02 3030 0.301E+01
DAV: 3 -0.815301812136E+03 -0.35036E+00 -0.35029E+00 2955 0.356E+00
DAV: 4 -0.815312117497E+03 -0.10305E-01 -0.10304E-01 3045 0.560E-01 0.150E+01
DAV: 5 -0.811564695651E+03 0.37474E+01 -0.51072E+00 2940 0.571E+00 0.791E+00
DAV: 6 -0.810809884743E+03 0.75481E+00 -0.49258E+00 3000 0.534E+00 0.240E+00
DAV: 7 -0.810863182855E+03 -0.53298E-01 -0.10675E+00 2940 0.245E+00 0.188E+00
DAV: 8 -0.810861663990E+03 0.15189E-02 -0.11871E-01 2940 0.771E-01 0.903E-01
DAV: 9 -0.810857359038E+03 0.43050E-02 -0.30521E-02 2985 0.409E-01 0.393E-01
DAV: 10 -0.810857052208E+03 0.30683E-03 -0.61514E-03 3075 0.247E-01 0.152E-01
DAV: 11 -0.810857097869E+03 -0.45661E-04 -0.50829E-03 2970 0.178E-01 0.917E-02
DAV: 12 -0.810857041832E+03 0.56037E-04 -0.68043E-04 3015 0.705E-02 0.483E-02
DAV: 13 -0.810857029349E+03 0.12483E-04 -0.25672E-04 3015 0.447E-02 0.295E-02
DAV: 14 -0.810856999632E+03 0.29717E-04 -0.95870E-05 3060 0.464E-02 0.220E-02
DAV: 15 -0.810856996873E+03 0.27588E-05 -0.12114E-04 2955 0.267E-02 0.121E-02
DAV: 16 -0.810856995912E+03 0.96092E-06 -0.14017E-05 1650 0.893E-03
767 T= 507. E= -.80332187E+03 F= -.81085700E+03 E0= -.81086163E+03 EK= 0.75351E+01 SP= 0.00E+00 SK= 0.00E+00
768 T= 525. E= -.80307276E+03 F= -.81088317E+03 E0= -.81088317E+03 EK= 0.78104E+01 SP= 0.00E+00 SK= 0.00E+00
769 T= 528. E= -.80319016E+03 F= -.81103683E+03 E0= -.81103683E+03 EK= 0.78467E+01 SP= 0.00E+00 SK= 0.00E+00
770 T= 520. E= -.80303647E+03 F= -.81076577E+03 E0= -.81076577E+03 EK= 0.77293E+01 SP= 0.00E+00 SK= 0.00E+00
771 T= 530. E= -.80315657E+03 F= -.81103387E+03 E0= -.81103387E+03 EK= 0.78773E+01 SP= 0.00E+00 SK= 0.00E+00
772 T= 535. E= -.80279892E+03 F= -.81075307E+03 E0= -.81075307E+03 EK= 0.79542E+01 SP= 0.00E+00 SK= 0.00E+00
773 T= 534. E= -.80292045E+03 F= -.81085303E+03 E0= -.81085303E+03 EK= 0.79326E+01 SP= 0.00E+00 SK= 0.00E+00
774 T= 547. E= -.80318548E+03 F= -.81131384E+03 E0= -.81131384E+03 EK= 0.81284E+01 SP= 0.00E+00 SK= 0.00E+00
775 T= 561. E= -.80298681E+03 F= -.81131888E+03 E0= -.81131888E+03 EK= 0.83321E+01 SP= 0.00E+00 SK= 0.00E+00
776 T= 563. E= -.80258596E+03 F= -.81095290E+03 E0= -.81095290E+03 EK= 0.83669E+01 SP= 0.00E+00 SK= 0.00E+00
777 T= 549. E= -.80252840E+03 F= -.81068488E+03 E0= -.81068488E+03 EK= 0.81565E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.781905256210E+03 0.28952E+02 -0.76582E+03 2520 0.183E+02
DAV: 2 -0.815597951264E+03 -0.33693E+02 -0.33672E+02 3045 0.335E+01
DAV: 3 -0.816012923220E+03 -0.41497E+00 -0.41488E+00 3000 0.390E+00
DAV: 4 -0.816024789998E+03 -0.11867E-01 -0.11865E-01 3015 0.608E-01 0.155E+01
DAV: 5 -0.811433345475E+03 0.45914E+01 -0.57044E+00 3015 0.610E+00 0.815E+00
DAV: 6 -0.810463912992E+03 0.96943E+00 -0.62314E+00 2970 0.593E+00 0.247E+00
DAV: 7 -0.810522406054E+03 -0.58493E-01 -0.12948E+00 3000 0.260E+00 0.203E+00
DAV: 8 -0.810517674922E+03 0.47311E-02 -0.12130E-01 3060 0.859E-01 0.123E+00
DAV: 9 -0.810512461496E+03 0.52134E-02 -0.35837E-02 3060 0.531E-01 0.664E-01
DAV: 10 -0.810507473825E+03 0.49877E-02 -0.11785E-02 3060 0.389E-01 0.228E-01
DAV: 11 -0.810506961906E+03 0.51192E-03 -0.78746E-03 3240 0.278E-01 0.128E-01
DAV: 12 -0.810507076259E+03 -0.11435E-03 -0.33988E-03 2940 0.133E-01 0.954E-02
DAV: 13 -0.810506985958E+03 0.90301E-04 -0.30969E-04 3000 0.442E-02 0.586E-02
DAV: 14 -0.810506849089E+03 0.13687E-03 -0.38223E-04 3000 0.781E-02 0.347E-02
DAV: 15 -0.810506817874E+03 0.31215E-04 -0.20716E-04 3315 0.510E-02 0.283E-02
DAV: 16 -0.810506811572E+03 0.63024E-05 -0.17304E-04 3000 0.360E-02 0.130E-02
DAV: 17 -0.810506809946E+03 0.16261E-05 -0.17359E-05 1995 0.102E-02
778 T= 539. E= -.80249602E+03 F= -.81050681E+03 E0= -.81054029E+03 EK= 0.80108E+01 SP= 0.00E+00 SK= 0.00E+00
779 T= 556. E= -.80206275E+03 F= -.81032923E+03 E0= -.81032923E+03 EK= 0.82665E+01 SP= 0.00E+00 SK= 0.00E+00
780 T= 589. E= -.80206750E+03 F= -.81081617E+03 E0= -.81081617E+03 EK= 0.87487E+01 SP= 0.00E+00 SK= 0.00E+00
781 T= 582. E= -.80209804E+03 F= -.81075535E+03 E0= -.81075535E+03 EK= 0.86573E+01 SP= 0.00E+00 SK= 0.00E+00
782 T= 575. E= -.80249214E+03 F= -.81104146E+03 E0= -.81104146E+03 EK= 0.85493E+01 SP= 0.00E+00 SK= 0.00E+00
783 T= 570. E= -.80281018E+03 F= -.81129060E+03 E0= -.81129060E+03 EK= 0.84804E+01 SP= 0.00E+00 SK= 0.00E+00
784 T= 568. E= -.80311924E+03 F= -.81156690E+03 E0= -.81156690E+03 EK= 0.84477E+01 SP= 0.00E+00 SK= 0.00E+00
785 T= 557. E= -.80328487E+03 F= -.81156377E+03 E0= -.81156377E+03 EK= 0.82789E+01 SP= 0.00E+00 SK= 0.00E+00
786 T= 531. E= -.80358817E+03 F= -.81148744E+03 E0= -.81148744E+03 EK= 0.78993E+01 SP= 0.00E+00 SK= 0.00E+00
787 T= 530. E= -.80375825E+03 F= -.81163596E+03 E0= -.81163596E+03 EK= 0.78777E+01 SP= 0.00E+00 SK= 0.00E+00
788 T= 547. E= -.80363902E+03 F= -.81177675E+03 E0= -.81177675E+03 EK= 0.81377E+01 SP= 0.00E+00 SK= 0.00E+00
789 T= 542. E= -.80364263E+03 F= -.81170656E+03 E0= -.81170656E+03 EK= 0.80639E+01 SP= 0.00E+00 SK= 0.00E+00
790 T= 530. E= -.80372507E+03 F= -.81160103E+03 E0= -.81160103E+03 EK= 0.78760E+01 SP= 0.00E+00 SK= 0.00E+00
791 T= 461. E= -.80451880E+03 F= -.81137827E+03 E0= -.81137827E+03 EK= 0.68595E+01 SP= 0.00E+00 SK= 0.00E+00
792 T= 439. E= -.80495201E+03 F= -.81148292E+03 E0= -.81148292E+03 EK= 0.65309E+01 SP= 0.00E+00 SK= 0.00E+00
793 T= 448. E= -.80462979E+03 F= -.81129116E+03 E0= -.81129116E+03 EK= 0.66614E+01 SP= 0.00E+00 SK= 0.00E+00
794 T= 451. E= -.80470164E+03 F= -.81139833E+03 E0= -.81139833E+03 EK= 0.66967E+01 SP= 0.00E+00 SK= 0.00E+00
795 T= 456. E= -.80508906E+03 F= -.81187413E+03 E0= -.81187413E+03 EK= 0.67851E+01 SP= 0.00E+00 SK= 0.00E+00
796 T= 477. E= -.80495053E+03 F= -.81203465E+03 E0= -.81203465E+03 EK= 0.70841E+01 SP= 0.00E+00 SK= 0.00E+00
797 T= 541. E= -.80449361E+03 F= -.81253342E+03 E0= -.81253342E+03 EK= 0.80398E+01 SP= 0.00E+00 SK= 0.00E+00
798 T= 559. E= -.80452591E+03 F= -.81282832E+03 E0= -.81282832E+03 EK= 0.83024E+01 SP= 0.00E+00 SK= 0.00E+00
799 T= 521. E= -.80434895E+03 F= -.81209502E+03 E0= -.81209502E+03 EK= 0.77461E+01 SP= 0.00E+00 SK= 0.00E+00
800 T= 482. E= -.80482174E+03 F= -.81199163E+03 E0= -.81199163E+03 EK= 0.71699E+01 SP= 0.00E+00 SK= 0.00E+00
801 T= 429. E= -.80460024E+03 F= -.81097491E+03 E0= -.81097491E+03 EK= 0.63747E+01 SP= 0.00E+00 SK= 0.00E+00
802 T= 443. E= -.80450009E+03 F= -.81109095E+03 E0= -.81109095E+03 EK= 0.65909E+01 SP= 0.00E+00 SK= 0.00E+00
803 T= 503. E= -.80451074E+03 F= -.81198972E+03 E0= -.81198972E+03 EK= 0.74790E+01 SP= 0.00E+00 SK= 0.00E+00
804 T= 540. E= -.80447900E+03 F= -.81251297E+03 E0= -.81251297E+03 EK= 0.80340E+01 SP= 0.00E+00 SK= 0.00E+00
805 T= 587. E= -.80436607E+03 F= -.81309149E+03 E0= -.81309149E+03 EK= 0.87254E+01 SP= 0.00E+00 SK= 0.00E+00
806 T= 582. E= -.80392330E+03 F= -.81256954E+03 E0= -.81256954E+03 EK= 0.86462E+01 SP= 0.00E+00 SK= 0.00E+00
807 T= 532. E= -.80378720E+03 F= -.81169358E+03 E0= -.81169358E+03 EK= 0.79064E+01 SP= 0.00E+00 SK= 0.00E+00
808 T= 495. E= -.80394521E+03 F= -.81131078E+03 E0= -.81131078E+03 EK= 0.73656E+01 SP= 0.00E+00 SK= 0.00E+00
809 T= 530. E= -.80333976E+03 F= -.81121544E+03 E0= -.81121544E+03 EK= 0.78757E+01 SP= 0.00E+00 SK= 0.00E+00
810 T= 618. E= -.80245485E+03 F= -.81163599E+03 E0= -.81163599E+03 EK= 0.91811E+01 SP= 0.00E+00 SK= 0.00E+00
811 T= 625. E= -.80263423E+03 F= -.81192381E+03 E0= -.81192381E+03 EK= 0.92896E+01 SP= 0.00E+00 SK= 0.00E+00
812 T= 600. E= -.80296411E+03 F= -.81189000E+03 E0= -.81189000E+03 EK= 0.89259E+01 SP= 0.00E+00 SK= 0.00E+00
813 T= 551. E= -.80323433E+03 F= -.81142274E+03 E0= -.81142274E+03 EK= 0.81884E+01 SP= 0.00E+00 SK= 0.00E+00
814 T= 504. E= -.80353101E+03 F= -.81102414E+03 E0= -.81102414E+03 EK= 0.74931E+01 SP= 0.00E+00 SK= 0.00E+00
815 T= 479. E= -.80371266E+03 F= -.81082571E+03 E0= -.81082571E+03 EK= 0.71130E+01 SP= 0.00E+00 SK= 0.00E+00
816 T= 495. E= -.80371540E+03 F= -.81107879E+03 E0= -.81107879E+03 EK= 0.73634E+01 SP= 0.00E+00 SK= 0.00E+00
817 T= 525. E= -.80346053E+03 F= -.81127000E+03 E0= -.81127000E+03 EK= 0.78095E+01 SP= 0.00E+00 SK= 0.00E+00
818 T= 551. E= -.80358760E+03 F= -.81177593E+03 E0= -.81177593E+03 EK= 0.81883E+01 SP= 0.00E+00 SK= 0.00E+00
819 T= 579. E= -.80354876E+03 F= -.81214940E+03 E0= -.81214940E+03 EK= 0.86006E+01 SP= 0.00E+00 SK= 0.00E+00
820 T= 580. E= -.80357582E+03 F= -.81219636E+03 E0= -.81219636E+03 EK= 0.86205E+01 SP= 0.00E+00 SK= 0.00E+00
821 T= 523. E= -.80377805E+03 F= -.81154535E+03 E0= -.81154535E+03 EK= 0.77673E+01 SP= 0.00E+00 SK= 0.00E+00
822 T= 489. E= -.80400386E+03 F= -.81126739E+03 E0= -.81126739E+03 EK= 0.72635E+01 SP= 0.00E+00 SK= 0.00E+00
823 T= 479. E= -.80368999E+03 F= -.81080577E+03 E0= -.81080577E+03 EK= 0.71158E+01 SP= 0.00E+00 SK= 0.00E+00
824 T= 493. E= -.80374082E+03 F= -.81106461E+03 E0= -.81106461E+03 EK= 0.73238E+01 SP= 0.00E+00 SK= 0.00E+00
825 T= 480. E= -.80385755E+03 F= -.81098743E+03 E0= -.81098743E+03 EK= 0.71299E+01 SP= 0.00E+00 SK= 0.00E+00
826 T= 482. E= -.80383977E+03 F= -.81100480E+03 E0= -.81100480E+03 EK= 0.71650E+01 SP= 0.00E+00 SK= 0.00E+00
827 T= 503. E= -.80363818E+03 F= -.81111581E+03 E0= -.81111581E+03 EK= 0.74776E+01 SP= 0.00E+00 SK= 0.00E+00
828 T= 523. E= -.80309966E+03 F= -.81087448E+03 E0= -.81087448E+03 EK= 0.77748E+01 SP= 0.00E+00 SK= 0.00E+00
829 T= 545. E= -.80333591E+03 F= -.81144154E+03 E0= -.81144154E+03 EK= 0.81056E+01 SP= 0.00E+00 SK= 0.00E+00
830 T= 525. E= -.80318751E+03 F= -.81098507E+03 E0= -.81098507E+03 EK= 0.77976E+01 SP= 0.00E+00 SK= 0.00E+00
831 T= 545. E= -.80367806E+03 F= -.81177595E+03 E0= -.81177595E+03 EK= 0.80979E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.677317336113E+03 0.13319E+03 -0.19564E+04 2520 0.287E+02
DAV: 2 -0.820459585574E+03 -0.14314E+03 -0.14282E+03 2970 0.678E+01
DAV: 3 -0.822658771015E+03 -0.21992E+01 -0.21982E+01 3000 0.920E+00
DAV: 4 -0.822711550589E+03 -0.52780E-01 -0.52771E-01 3000 0.132E+00 0.217E+01
DAV: 5 -0.812899743065E+03 0.98118E+01 -0.14835E+01 2910 0.904E+00 0.112E+01
DAV: 6 -0.811185381956E+03 0.17144E+01 -0.10716E+01 2985 0.716E+00 0.404E+00
DAV: 7 -0.811274828098E+03 -0.89446E-01 -0.19453E+00 3000 0.327E+00 0.248E+00
DAV: 8 -0.811290052397E+03 -0.15224E-01 -0.26182E-01 2940 0.113E+00 0.103E+00
DAV: 9 -0.811285216746E+03 0.48357E-02 -0.42349E-02 2985 0.539E-01 0.428E-01
DAV: 10 -0.811285303814E+03 -0.87069E-04 -0.11171E-02 3105 0.310E-01 0.158E-01
DAV: 11 -0.811285209075E+03 0.94739E-04 -0.44797E-03 2970 0.177E-01 0.103E-01
DAV: 12 -0.811285126100E+03 0.82975E-04 -0.64863E-04 3060 0.641E-02 0.574E-02
DAV: 13 -0.811285022836E+03 0.10326E-03 -0.22490E-04 3135 0.657E-02 0.201E-02
DAV: 14 -0.811284979236E+03 0.43599E-04 -0.16350E-04 3225 0.553E-02 0.182E-02
DAV: 15 -0.811284982208E+03 -0.29718E-05 -0.14432E-04 2985 0.322E-02 0.143E-02
DAV: 16 -0.811284978817E+03 0.33910E-05 -0.14807E-05 1770 0.104E-02
832 T= 547. E= -.80315760E+03 F= -.81128498E+03 E0= -.81129300E+03 EK= 0.81274E+01 SP= 0.00E+00 SK= 0.00E+00
833 T= 558. E= -.80319282E+03 F= -.81148297E+03 E0= -.81148297E+03 EK= 0.82902E+01 SP= 0.00E+00 SK= 0.00E+00
834 T= 539. E= -.80339174E+03 F= -.81140577E+03 E0= -.81140577E+03 EK= 0.80140E+01 SP= 0.00E+00 SK= 0.00E+00
835 T= 516. E= -.80314792E+03 F= -.81082192E+03 E0= -.81082192E+03 EK= 0.76740E+01 SP= 0.00E+00 SK= 0.00E+00
836 T= 549. E= -.80288899E+03 F= -.81105686E+03 E0= -.81105686E+03 EK= 0.81679E+01 SP= 0.00E+00 SK= 0.00E+00
837 T= 557. E= -.80244134E+03 F= -.81072498E+03 E0= -.81072498E+03 EK= 0.82836E+01 SP= 0.00E+00 SK= 0.00E+00
838 T= 567. E= -.80210414E+03 F= -.81053461E+03 E0= -.81053461E+03 EK= 0.84305E+01 SP= 0.00E+00 SK= 0.00E+00
839 T= 581. E= -.80220007E+03 F= -.81083036E+03 E0= -.81083036E+03 EK= 0.86303E+01 SP= 0.00E+00 SK= 0.00E+00
840 T= 575. E= -.80181285E+03 F= -.81036263E+03 E0= -.81036263E+03 EK= 0.85498E+01 SP= 0.00E+00 SK= 0.00E+00
841 T= 596. E= -.80152761E+03 F= -.81038657E+03 E0= -.81038657E+03 EK= 0.88590E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784755603626E+03 0.26529E+02 -0.74974E+03 2520 0.181E+02
DAV: 2 -0.816335613286E+03 -0.31580E+02 -0.31562E+02 3000 0.322E+01
DAV: 3 -0.816742031795E+03 -0.40642E+00 -0.40633E+00 3000 0.382E+00
DAV: 4 -0.816754376170E+03 -0.12344E-01 -0.12343E-01 2985 0.609E-01 0.157E+01
DAV: 5 -0.811761508126E+03 0.49929E+01 -0.64543E+00 2940 0.677E+00 0.819E+00
DAV: 6 -0.810698728536E+03 0.10628E+01 -0.65065E+00 2970 0.655E+00 0.259E+00
DAV: 7 -0.810752017575E+03 -0.53289E-01 -0.14550E+00 2970 0.271E+00 0.234E+00
DAV: 8 -0.810738107234E+03 0.13910E-01 -0.13346E-01 2970 0.753E-01 0.139E+00
DAV: 9 -0.810726360134E+03 0.11747E-01 -0.37334E-02 3000 0.535E-01 0.720E-01
DAV: 10 -0.810727401426E+03 -0.10413E-02 -0.18508E-02 3375 0.468E-01 0.827E-01
DAV: 11 -0.810719114337E+03 0.82871E-02 -0.10932E-02 3180 0.299E-01 0.233E-01
DAV: 12 -0.810718815576E+03 0.29876E-03 -0.73032E-03 2985 0.225E-01 0.118E-01
DAV: 13 -0.810718589180E+03 0.22640E-03 -0.16009E-03 3285 0.126E-01 0.771E-02
DAV: 14 -0.810718346172E+03 0.24301E-03 -0.60618E-04 3360 0.965E-02 0.409E-02
DAV: 15 -0.810718209277E+03 0.13690E-03 -0.26626E-04 3315 0.844E-02 0.154E-02
DAV: 16 -0.810718214806E+03 -0.55290E-05 -0.32858E-04 3000 0.492E-02 0.235E-02
DAV: 17 -0.810718214835E+03 -0.29540E-07 -0.48551E-05 2535 0.150E-02
842 T= 618. E= -.80153655E+03 F= -.81071821E+03 E0= -.81073966E+03 EK= 0.91817E+01 SP= 0.00E+00 SK= 0.00E+00
843 T= 597. E= -.80170166E+03 F= -.81058023E+03 E0= -.81058023E+03 EK= 0.88786E+01 SP= 0.00E+00 SK= 0.00E+00
844 T= 608. E= -.80189931E+03 F= -.81093756E+03 E0= -.81093756E+03 EK= 0.90382E+01 SP= 0.00E+00 SK= 0.00E+00
845 T= 589. E= -.80206992E+03 F= -.81082203E+03 E0= -.81082203E+03 EK= 0.87521E+01 SP= 0.00E+00 SK= 0.00E+00
846 T= 571. E= -.80229194E+03 F= -.81077725E+03 E0= -.81077725E+03 EK= 0.84853E+01 SP= 0.00E+00 SK= 0.00E+00
847 T= 568. E= -.80227215E+03 F= -.81071450E+03 E0= -.81071450E+03 EK= 0.84424E+01 SP= 0.00E+00 SK= 0.00E+00
848 T= 557. E= -.80231798E+03 F= -.81059606E+03 E0= -.81059606E+03 EK= 0.82781E+01 SP= 0.00E+00 SK= 0.00E+00
849 T= 532. E= -.80238567E+03 F= -.81028924E+03 E0= -.81028924E+03 EK= 0.79036E+01 SP= 0.00E+00 SK= 0.00E+00
850 T= 548. E= -.80264250E+03 F= -.81078734E+03 E0= -.81078734E+03 EK= 0.81448E+01 SP= 0.00E+00 SK= 0.00E+00
851 T= 555. E= -.80247044E+03 F= -.81072136E+03 E0= -.81072136E+03 EK= 0.82509E+01 SP= 0.00E+00 SK= 0.00E+00
852 T= 588. E= -.80234810E+03 F= -.81108522E+03 E0= -.81108522E+03 EK= 0.87371E+01 SP= 0.00E+00 SK= 0.00E+00
853 T= 604. E= -.80247409E+03 F= -.81144922E+03 E0= -.81144922E+03 EK= 0.89751E+01 SP= 0.00E+00 SK= 0.00E+00
854 T= 604. E= -.80233928E+03 F= -.81131313E+03 E0= -.81131313E+03 EK= 0.89739E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779570152915E+03 0.31148E+02 -0.81116E+03 2520 0.188E+02
DAV: 2 -0.816063531151E+03 -0.36493E+02 -0.36473E+02 3045 0.346E+01
DAV: 3 -0.816512259095E+03 -0.44873E+00 -0.44863E+00 3000 0.404E+00
DAV: 4 -0.816524981572E+03 -0.12722E-01 -0.12721E-01 3000 0.627E-01 0.158E+01
DAV: 5 -0.811860802997E+03 0.46642E+01 -0.59860E+00 2940 0.655E+00 0.830E+00
DAV: 6 -0.810889330929E+03 0.97147E+00 -0.69231E+00 2985 0.625E+00 0.266E+00
DAV: 7 -0.810926372630E+03 -0.37042E-01 -0.13079E+00 2985 0.282E+00 0.219E+00
DAV: 8 -0.810928248938E+03 -0.18763E-02 -0.16889E-01 3060 0.970E-01 0.132E+00
DAV: 9 -0.810924851771E+03 0.33972E-02 -0.47994E-02 2985 0.679E-01 0.739E-01
DAV: 10 -0.810915806549E+03 0.90452E-02 -0.26591E-02 3195 0.555E-01 0.241E-01
DAV: 11 -0.810915968649E+03 -0.16210E-03 -0.13842E-02 3000 0.295E-01 0.167E-01
DAV: 12 -0.810916003683E+03 -0.35034E-04 -0.23666E-03 2955 0.105E-01 0.110E-01
DAV: 13 -0.810915843858E+03 0.15982E-03 -0.41354E-04 3000 0.489E-02 0.592E-02
DAV: 14 -0.810915727608E+03 0.11625E-03 -0.43355E-04 3015 0.779E-02 0.374E-02
DAV: 15 -0.810915699744E+03 0.27864E-04 -0.27989E-04 3495 0.571E-02 0.238E-02
DAV: 16 -0.810915703765E+03 -0.40219E-05 -0.12423E-04 2865 0.241E-02 0.149E-02
DAV: 17 -0.810915701577E+03 0.21882E-05 -0.89770E-06 1725 0.681E-03
855 T= 574. E= -.80238028E+03 F= -.81091570E+03 E0= -.81093704E+03 EK= 0.85354E+01 SP= 0.00E+00 SK= 0.00E+00
856 T= 569. E= -.80271872E+03 F= -.81117165E+03 E0= -.81117165E+03 EK= 0.84529E+01 SP= 0.00E+00 SK= 0.00E+00
857 T= 565. E= -.80277059E+03 F= -.81117443E+03 E0= -.81117443E+03 EK= 0.84038E+01 SP= 0.00E+00 SK= 0.00E+00
858 T= 566. E= -.80278703E+03 F= -.81120167E+03 E0= -.81120167E+03 EK= 0.84146E+01 SP= 0.00E+00 SK= 0.00E+00
859 T= 563. E= -.80284811E+03 F= -.81121386E+03 E0= -.81121386E+03 EK= 0.83657E+01 SP= 0.00E+00 SK= 0.00E+00
860 T= 585. E= -.80262822E+03 F= -.81132329E+03 E0= -.81132329E+03 EK= 0.86951E+01 SP= 0.00E+00 SK= 0.00E+00
861 T= 607. E= -.80259564E+03 F= -.81161707E+03 E0= -.81161707E+03 EK= 0.90214E+01 SP= 0.00E+00 SK= 0.00E+00
862 T= 621. E= -.80256791E+03 F= -.81179633E+03 E0= -.81179633E+03 EK= 0.92284E+01 SP= 0.00E+00 SK= 0.00E+00
863 T= 637. E= -.80232030E+03 F= -.81178341E+03 E0= -.81178341E+03 EK= 0.94631E+01 SP= 0.00E+00 SK= 0.00E+00
864 T= 620. E= -.80220688E+03 F= -.81142276E+03 E0= -.81142276E+03 EK= 0.92159E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.781585482782E+03 0.29330E+02 -0.77908E+03 2520 0.186E+02
DAV: 2 -0.816874109295E+03 -0.35289E+02 -0.35264E+02 2940 0.338E+01
DAV: 3 -0.817334370885E+03 -0.46026E+00 -0.46012E+00 2970 0.414E+00
DAV: 4 -0.817348193608E+03 -0.13823E-01 -0.13821E-01 3030 0.642E-01 0.162E+01
DAV: 5 -0.812047295340E+03 0.53009E+01 -0.63499E+00 3000 0.667E+00 0.849E+00
DAV: 6 -0.810923315954E+03 0.11240E+01 -0.80889E+00 2955 0.695E+00 0.265E+00
DAV: 7 -0.810969182260E+03 -0.45866E-01 -0.16080E+00 2940 0.291E+00 0.263E+00
DAV: 8 -0.810958606907E+03 0.10575E-01 -0.16398E-01 3000 0.922E-01 0.177E+00
DAV: 9 -0.810955613016E+03 0.29939E-02 -0.69403E-02 3210 0.788E-01 0.107E+00
DAV: 10 -0.810939603056E+03 0.16010E-01 -0.48669E-02 3120 0.670E-01 0.592E-01
DAV: 11 -0.810936071705E+03 0.35314E-02 -0.44877E-02 3015 0.522E-01 0.284E-01
DAV: 12 -0.810935759917E+03 0.31179E-03 -0.98600E-03 2985 0.256E-01 0.202E-01
DAV: 13 -0.810935313773E+03 0.44614E-03 -0.27949E-03 3015 0.156E-01 0.109E-01
DAV: 14 -0.810935148133E+03 0.16564E-03 -0.87157E-04 3000 0.805E-02 0.574E-02
DAV: 15 -0.810935069803E+03 0.78331E-04 -0.21835E-04 3330 0.627E-02 0.366E-02
DAV: 16 -0.810935049665E+03 0.20138E-04 -0.29853E-04 3555 0.577E-02 0.269E-02
DAV: 17 -0.810935041951E+03 0.77146E-05 -0.89196E-05 3000 0.240E-02
865 T= 582. E= -.80229056E+03 F= -.81093504E+03 E0= -.81096335E+03 EK= 0.86445E+01 SP= 0.00E+00 SK= 0.00E+00
866 T= 544. E= -.80269427E+03 F= -.81078604E+03 E0= -.81078604E+03 EK= 0.80918E+01 SP= 0.00E+00 SK= 0.00E+00
867 T= 556. E= -.80255400E+03 F= -.81081503E+03 E0= -.81081503E+03 EK= 0.82610E+01 SP= 0.00E+00 SK= 0.00E+00
868 T= 535. E= -.80272518E+03 F= -.81067543E+03 E0= -.81067543E+03 EK= 0.79503E+01 SP= 0.00E+00 SK= 0.00E+00
869 T= 538. E= -.80282960E+03 F= -.81082227E+03 E0= -.81082227E+03 EK= 0.79927E+01 SP= 0.00E+00 SK= 0.00E+00
870 T= 572. E= -.80243058E+03 F= -.81092931E+03 E0= -.81092931E+03 EK= 0.84987E+01 SP= 0.00E+00 SK= 0.00E+00
871 T= 571. E= -.80235988E+03 F= -.81084075E+03 E0= -.81084075E+03 EK= 0.84809E+01 SP= 0.00E+00 SK= 0.00E+00
872 T= 584. E= -.80217237E+03 F= -.81084859E+03 E0= -.81084859E+03 EK= 0.86762E+01 SP= 0.00E+00 SK= 0.00E+00
873 T= 601. E= -.80178376E+03 F= -.81071323E+03 E0= -.81071323E+03 EK= 0.89295E+01 SP= 0.00E+00 SK= 0.00E+00
874 T= 630. E= -.80143148E+03 F= -.81080381E+03 E0= -.81080381E+03 EK= 0.93723E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788429191769E+03 0.22506E+02 -0.66948E+03 2520 0.173E+02
DAV: 2 -0.815228879413E+03 -0.26800E+02 -0.26785E+02 3000 0.298E+01
DAV: 3 -0.815558998765E+03 -0.33012E+00 -0.33003E+00 2985 0.349E+00
DAV: 4 -0.815569309985E+03 -0.10311E-01 -0.10310E-01 3015 0.556E-01 0.152E+01
DAV: 5 -0.811477730628E+03 0.40916E+01 -0.48420E+00 2925 0.587E+00 0.820E+00
DAV: 6 -0.810591698683E+03 0.88603E+00 -0.59451E+00 2985 0.597E+00 0.257E+00
DAV: 7 -0.810627519578E+03 -0.35821E-01 -0.11889E+00 3030 0.252E+00 0.237E+00
DAV: 8 -0.810616233814E+03 0.11286E-01 -0.16810E-01 2925 0.930E-01 0.148E+00
DAV: 9 -0.810617060932E+03 -0.82712E-03 -0.72269E-02 3495 0.755E-01 0.118E+00
DAV: 10 -0.810604793890E+03 0.12267E-01 -0.28732E-02 3420 0.579E-01 0.583E-01
DAV: 11 -0.810601357075E+03 0.34368E-02 -0.37013E-02 3300 0.418E-01 0.358E-01
DAV: 12 -0.810599766249E+03 0.15908E-02 -0.97364E-03 3000 0.286E-01 0.181E-01
DAV: 13 -0.810599714986E+03 0.51263E-04 -0.38295E-03 2985 0.141E-01 0.126E-01
DAV: 14 -0.810599499622E+03 0.21536E-03 -0.58900E-04 3030 0.723E-02 0.788E-02
DAV: 15 -0.810599239337E+03 0.26028E-03 -0.67288E-04 3390 0.108E-01 0.364E-02
DAV: 16 -0.810599179334E+03 0.60003E-04 -0.44948E-04 3255 0.748E-02 0.247E-02
DAV: 17 -0.810599185558E+03 -0.62234E-05 -0.18141E-04 2985 0.284E-02 0.227E-02
DAV: 18 -0.810599182526E+03 0.30316E-05 -0.12004E-05 1740 0.776E-03
875 T= 638. E= -.80112184E+03 F= -.81059918E+03 E0= -.81062408E+03 EK= 0.94773E+01 SP= 0.00E+00 SK= 0.00E+00
876 T= 627. E= -.80139560E+03 F= -.81070942E+03 E0= -.81070942E+03 EK= 0.93138E+01 SP= 0.00E+00 SK= 0.00E+00
877 T= 629. E= -.80136108E+03 F= -.81070854E+03 E0= -.81070854E+03 EK= 0.93475E+01 SP= 0.00E+00 SK= 0.00E+00
878 T= 621. E= -.80107250E+03 F= -.81030715E+03 E0= -.81030715E+03 EK= 0.92346E+01 SP= 0.00E+00 SK= 0.00E+00
879 T= 634. E= -.80112073E+03 F= -.81054371E+03 E0= -.81054371E+03 EK= 0.94230E+01 SP= 0.00E+00 SK= 0.00E+00
880 T= 625. E= -.80118113E+03 F= -.81047278E+03 E0= -.81047278E+03 EK= 0.92917E+01 SP= 0.00E+00 SK= 0.00E+00
881 T= 604. E= -.80148379E+03 F= -.81046386E+03 E0= -.81046386E+03 EK= 0.89801E+01 SP= 0.00E+00 SK= 0.00E+00
882 T= 593. E= -.80165974E+03 F= -.81048086E+03 E0= -.81048086E+03 EK= 0.88211E+01 SP= 0.00E+00 SK= 0.00E+00
883 T= 565. E= -.80198116E+03 F= -.81038256E+03 E0= -.81038256E+03 EK= 0.84014E+01 SP= 0.00E+00 SK= 0.00E+00
884 T= 526. E= -.80242877E+03 F= -.81025315E+03 E0= -.81025315E+03 EK= 0.78244E+01 SP= 0.00E+00 SK= 0.00E+00
885 T= 514. E= -.80271308E+03 F= -.81036058E+03 E0= -.81036058E+03 EK= 0.76475E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779236925556E+03 0.31362E+02 -0.82540E+03 2520 0.190E+02
DAV: 2 -0.816004709402E+03 -0.36768E+02 -0.36744E+02 2940 0.348E+01
DAV: 3 -0.816472224362E+03 -0.46751E+00 -0.46738E+00 2940 0.413E+00
DAV: 4 -0.816485942686E+03 -0.13718E-01 -0.13716E-01 3000 0.648E-01 0.162E+01
DAV: 5 -0.811386701825E+03 0.50992E+01 -0.61027E+00 3015 0.663E+00 0.863E+00
DAV: 6 -0.810305874707E+03 0.10808E+01 -0.74705E+00 2940 0.642E+00 0.257E+00
DAV: 7 -0.810352626720E+03 -0.46752E-01 -0.14391E+00 2940 0.290E+00 0.214E+00
DAV: 8 -0.810351813205E+03 0.81352E-03 -0.16847E-01 2955 0.892E-01 0.111E+00
DAV: 9 -0.810348271166E+03 0.35420E-02 -0.37993E-02 3000 0.491E-01 0.578E-01
DAV: 10 -0.810344630714E+03 0.36405E-02 -0.12363E-02 3225 0.400E-01 0.203E-01
DAV: 11 -0.810344879393E+03 -0.24868E-03 -0.11450E-02 2985 0.258E-01 0.141E-01
DAV: 12 -0.810344817152E+03 0.62241E-04 -0.11576E-03 2985 0.798E-02 0.891E-02
DAV: 13 -0.810344722659E+03 0.94493E-04 -0.44099E-04 3015 0.571E-02 0.452E-02
DAV: 14 -0.810344685376E+03 0.37283E-04 -0.30494E-04 3285 0.696E-02 0.352E-02
DAV: 15 -0.810344663311E+03 0.22065E-04 -0.19733E-04 3360 0.449E-02 0.194E-02
DAV: 16 -0.810344665136E+03 -0.18244E-05 -0.50914E-05 2565 0.148E-02
886 T= 527. E= -.80251472E+03 F= -.81034467E+03 E0= -.81035357E+03 EK= 0.78299E+01 SP= 0.00E+00 SK= 0.00E+00
887 T= 558. E= -.80200556E+03 F= -.81030210E+03 E0= -.81030210E+03 EK= 0.82965E+01 SP= 0.00E+00 SK= 0.00E+00
888 T= 574. E= -.80182196E+03 F= -.81035932E+03 E0= -.81035932E+03 EK= 0.85374E+01 SP= 0.00E+00 SK= 0.00E+00
889 T= 556. E= -.80173799E+03 F= -.81000584E+03 E0= -.81000584E+03 EK= 0.82678E+01 SP= 0.00E+00 SK= 0.00E+00
890 T= 553. E= -.80175182E+03 F= -.80997310E+03 E0= -.80997310E+03 EK= 0.82213E+01 SP= 0.00E+00 SK= 0.00E+00
891 T= 562. E= -.80183410E+03 F= -.81019337E+03 E0= -.81019337E+03 EK= 0.83593E+01 SP= 0.00E+00 SK= 0.00E+00
892 T= 553. E= -.80181146E+03 F= -.81003705E+03 E0= -.81003705E+03 EK= 0.82256E+01 SP= 0.00E+00 SK= 0.00E+00
893 T= 565. E= -.80231395E+03 F= -.81070728E+03 E0= -.81070728E+03 EK= 0.83933E+01 SP= 0.00E+00 SK= 0.00E+00
894 T= 592. E= -.80227475E+03 F= -.81107354E+03 E0= -.81107354E+03 EK= 0.87988E+01 SP= 0.00E+00 SK= 0.00E+00
895 T= 617. E= -.80264604E+03 F= -.81181770E+03 E0= -.81181770E+03 EK= 0.91717E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.793024468118E+03 0.17320E+02 -0.59441E+03 2520 0.162E+02
DAV: 2 -0.816422477824E+03 -0.23398E+02 -0.23382E+02 3000 0.278E+01
DAV: 3 -0.816730210680E+03 -0.30773E+00 -0.30766E+00 2985 0.336E+00
DAV: 4 -0.816739987069E+03 -0.97764E-02 -0.97751E-02 3030 0.533E-01 0.145E+01
DAV: 5 -0.812747657291E+03 0.39923E+01 -0.47422E+00 3000 0.557E+00 0.785E+00
DAV: 6 -0.811936150574E+03 0.81151E+00 -0.65536E+00 2985 0.613E+00 0.217E+00
DAV: 7 -0.811985696651E+03 -0.49546E-01 -0.12906E+00 2955 0.240E+00 0.226E+00
DAV: 8 -0.811970925027E+03 0.14772E-01 -0.92289E-02 2970 0.725E-01 0.150E+00
DAV: 9 -0.811963500893E+03 0.74241E-02 -0.55151E-02 2970 0.601E-01 0.760E-01
DAV: 10 -0.811962413596E+03 0.10873E-02 -0.20441E-02 3135 0.413E-01 0.300E-01
DAV: 11 -0.811961757194E+03 0.65640E-03 -0.11855E-02 3000 0.302E-01 0.175E-01
DAV: 12 -0.811961715388E+03 0.41806E-04 -0.26381E-03 2985 0.119E-01 0.965E-02
DAV: 13 -0.811961617437E+03 0.97951E-04 -0.56788E-04 3060 0.684E-02 0.505E-02
DAV: 14 -0.811961567699E+03 0.49738E-04 -0.16532E-04 3225 0.576E-02 0.274E-02
DAV: 15 -0.811961536162E+03 0.31537E-04 -0.11845E-04 3465 0.447E-02 0.125E-02
DAV: 16 -0.811961532169E+03 0.39933E-05 -0.65936E-05 3000 0.235E-02
896 T= 623. E= -.80270195E+03 F= -.81196153E+03 E0= -.81200304E+03 EK= 0.92596E+01 SP= 0.00E+00 SK= 0.00E+00
897 T= 631. E= -.80258063E+03 F= -.81196269E+03 E0= -.81196269E+03 EK= 0.93821E+01 SP= 0.00E+00 SK= 0.00E+00
898 T= 575. E= -.80335939E+03 F= -.81190440E+03 E0= -.81190440E+03 EK= 0.85450E+01 SP= 0.00E+00 SK= 0.00E+00
899 T= 555. E= -.80368347E+03 F= -.81193198E+03 E0= -.81193198E+03 EK= 0.82485E+01 SP= 0.00E+00 SK= 0.00E+00
900 T= 566. E= -.80362859E+03 F= -.81204832E+03 E0= -.81204832E+03 EK= 0.84197E+01 SP= 0.00E+00 SK= 0.00E+00
901 T= 545. E= -.80364789E+03 F= -.81175047E+03 E0= -.81175047E+03 EK= 0.81026E+01 SP= 0.00E+00 SK= 0.00E+00
902 T= 525. E= -.80379147E+03 F= -.81158948E+03 E0= -.81158948E+03 EK= 0.77980E+01 SP= 0.00E+00 SK= 0.00E+00
903 T= 493. E= -.80401882E+03 F= -.81135174E+03 E0= -.81135174E+03 EK= 0.73329E+01 SP= 0.00E+00 SK= 0.00E+00
904 T= 518. E= -.80401826E+03 F= -.81171465E+03 E0= -.81171465E+03 EK= 0.76964E+01 SP= 0.00E+00 SK= 0.00E+00
905 T= 563. E= -.80379266E+03 F= -.81216701E+03 E0= -.81216701E+03 EK= 0.83744E+01 SP= 0.00E+00 SK= 0.00E+00
906 T= 582. E= -.80351529E+03 F= -.81217176E+03 E0= -.81217176E+03 EK= 0.86565E+01 SP= 0.00E+00 SK= 0.00E+00
907 T= 574. E= -.80374296E+03 F= -.81227968E+03 E0= -.81227968E+03 EK= 0.85367E+01 SP= 0.00E+00 SK= 0.00E+00
908 T= 517. E= -.80395415E+03 F= -.81164301E+03 E0= -.81164301E+03 EK= 0.76889E+01 SP= 0.00E+00 SK= 0.00E+00
909 T= 476. E= -.80426153E+03 F= -.81133735E+03 E0= -.81133735E+03 EK= 0.70758E+01 SP= 0.00E+00 SK= 0.00E+00
910 T= 505. E= -.80389525E+03 F= -.81140179E+03 E0= -.81140179E+03 EK= 0.75065E+01 SP= 0.00E+00 SK= 0.00E+00
911 T= 541. E= -.80328656E+03 F= -.81133533E+03 E0= -.81133533E+03 EK= 0.80488E+01 SP= 0.00E+00 SK= 0.00E+00
912 T= 559. E= -.80339452E+03 F= -.81170229E+03 E0= -.81170229E+03 EK= 0.83078E+01 SP= 0.00E+00 SK= 0.00E+00
913 T= 550. E= -.80383698E+03 F= -.81201852E+03 E0= -.81201852E+03 EK= 0.81815E+01 SP= 0.00E+00 SK= 0.00E+00
914 T= 526. E= -.80414081E+03 F= -.81195328E+03 E0= -.81195328E+03 EK= 0.78125E+01 SP= 0.00E+00 SK= 0.00E+00
915 T= 524. E= -.80417457E+03 F= -.81196700E+03 E0= -.81196700E+03 EK= 0.77924E+01 SP= 0.00E+00 SK= 0.00E+00
916 T= 525. E= -.80405090E+03 F= -.81185849E+03 E0= -.81185849E+03 EK= 0.78076E+01 SP= 0.00E+00 SK= 0.00E+00
917 T= 565. E= -.80357773E+03 F= -.81197010E+03 E0= -.81197010E+03 EK= 0.83924E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.752237445335E+03 0.59724E+02 -0.12175E+04 2520 0.231E+02
DAV: 2 -0.818440138017E+03 -0.66203E+02 -0.66146E+02 3045 0.462E+01
DAV: 3 -0.819228408229E+03 -0.78827E+00 -0.78807E+00 2970 0.548E+00
DAV: 4 -0.819247100760E+03 -0.18693E-01 -0.18690E-01 3015 0.790E-01 0.172E+01
DAV: 5 -0.812978694966E+03 0.62684E+01 -0.72875E+00 3030 0.731E+00 0.910E+00
DAV: 6 -0.811682449873E+03 0.12962E+01 -0.96209E+00 3000 0.746E+00 0.275E+00
DAV: 7 -0.811772471593E+03 -0.90022E-01 -0.19404E+00 2940 0.320E+00 0.258E+00
DAV: 8 -0.811758508107E+03 0.13963E-01 -0.18933E-01 2970 0.978E-01 0.165E+00
DAV: 9 -0.811764719973E+03 -0.62119E-02 -0.85558E-02 2955 0.779E-01 0.103E+00
DAV: 10 -0.811757138305E+03 0.75817E-02 -0.25235E-02 3240 0.475E-01 0.500E-01
DAV: 11 -0.811753567067E+03 0.35712E-02 -0.28472E-02 3000 0.490E-01 0.235E-01
DAV: 12 -0.811753433398E+03 0.13367E-03 -0.86598E-03 3030 0.222E-01 0.139E-01
DAV: 13 -0.811753428593E+03 0.48055E-05 -0.23097E-03 3000 0.107E-01 0.895E-02
DAV: 14 -0.811753351365E+03 0.77227E-04 -0.51556E-04 3000 0.609E-02 0.470E-02
DAV: 15 -0.811753338096E+03 0.13270E-04 -0.16554E-04 3120 0.406E-02 0.339E-02
DAV: 16 -0.811753311504E+03 0.26592E-04 -0.10534E-04 3330 0.434E-02 0.140E-02
DAV: 17 -0.811753312130E+03 -0.62550E-06 -0.78348E-05 3000 0.224E-02
918 T= 581. E= -.80311313E+03 F= -.81175331E+03 E0= -.81177947E+03 EK= 0.86402E+01 SP= 0.00E+00 SK= 0.00E+00
919 T= 571. E= -.80292598E+03 F= -.81140949E+03 E0= -.81140949E+03 EK= 0.84835E+01 SP= 0.00E+00 SK= 0.00E+00
920 T= 582. E= -.80280797E+03 F= -.81146490E+03 E0= -.81146490E+03 EK= 0.86569E+01 SP= 0.00E+00 SK= 0.00E+00
921 T= 561. E= -.80292698E+03 F= -.81127352E+03 E0= -.81127352E+03 EK= 0.83465E+01 SP= 0.00E+00 SK= 0.00E+00
922 T= 505. E= -.80353228E+03 F= -.81103901E+03 E0= -.81103901E+03 EK= 0.75067E+01 SP= 0.00E+00 SK= 0.00E+00
923 T= 491. E= -.80393475E+03 F= -.81123709E+03 E0= -.81123709E+03 EK= 0.73023E+01 SP= 0.00E+00 SK= 0.00E+00
924 T= 489. E= -.80414035E+03 F= -.81141481E+03 E0= -.81141481E+03 EK= 0.72745E+01 SP= 0.00E+00 SK= 0.00E+00
925 T= 524. E= -.80387790E+03 F= -.81166478E+03 E0= -.81166478E+03 EK= 0.77869E+01 SP= 0.00E+00 SK= 0.00E+00
926 T= 547. E= -.80361455E+03 F= -.81174460E+03 E0= -.81174460E+03 EK= 0.81300E+01 SP= 0.00E+00 SK= 0.00E+00
927 T= 551. E= -.80391755E+03 F= -.81210981E+03 E0= -.81210981E+03 EK= 0.81923E+01 SP= 0.00E+00 SK= 0.00E+00
928 T= 554. E= -.80367182E+03 F= -.81190281E+03 E0= -.81190281E+03 EK= 0.82310E+01 SP= 0.00E+00 SK= 0.00E+00
929 T= 564. E= -.80349693E+03 F= -.81187764E+03 E0= -.81187764E+03 EK= 0.83807E+01 SP= 0.00E+00 SK= 0.00E+00
930 T= 586. E= -.80318409E+03 F= -.81189913E+03 E0= -.81189913E+03 EK= 0.87150E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.772461899846E+03 0.39291E+02 -0.90998E+03 2520 0.199E+02
DAV: 2 -0.818057644064E+03 -0.45596E+02 -0.45565E+02 3030 0.388E+01
DAV: 3 -0.818638824842E+03 -0.58118E+00 -0.58104E+00 2970 0.464E+00
DAV: 4 -0.818654625786E+03 -0.15801E-01 -0.15799E-01 3030 0.707E-01 0.165E+01
DAV: 5 -0.813203676650E+03 0.54509E+01 -0.73605E+00 3000 0.689E+00 0.864E+00
DAV: 6 -0.812232610261E+03 0.97107E+00 -0.77090E+00 3000 0.629E+00 0.281E+00
DAV: 7 -0.812278564983E+03 -0.45955E-01 -0.14328E+00 2955 0.276E+00 0.207E+00
DAV: 8 -0.812285094073E+03 -0.65291E-02 -0.15911E-01 2955 0.911E-01 0.985E-01
DAV: 9 -0.812283343031E+03 0.17510E-02 -0.32657E-02 3000 0.489E-01 0.489E-01
DAV: 10 -0.812280850065E+03 0.24930E-02 -0.13208E-02 3180 0.347E-01 0.144E-01
DAV: 11 -0.812281227003E+03 -0.37694E-03 -0.66116E-03 3000 0.185E-01 0.101E-01
DAV: 12 -0.812281221086E+03 0.59167E-05 -0.47870E-04 3000 0.537E-02 0.650E-02
DAV: 13 -0.812281225522E+03 -0.44358E-05 -0.29973E-04 3015 0.447E-02 0.291E-02
DAV: 14 -0.812281227979E+03 -0.24571E-05 -0.76305E-05 3060 0.357E-02
931 T= 637. E= -.80281413E+03 F= -.81228123E+03 E0= -.81230161E+03 EK= 0.94671E+01 SP= 0.00E+00 SK= 0.00E+00
932 T= 615. E= -.80295311E+03 F= -.81209414E+03 E0= -.81209414E+03 EK= 0.91410E+01 SP= 0.00E+00 SK= 0.00E+00
933 T= 603. E= -.80350322E+03 F= -.81246298E+03 E0= -.81246298E+03 EK= 0.89598E+01 SP= 0.00E+00 SK= 0.00E+00
934 T= 575. E= -.80361641E+03 F= -.81216818E+03 E0= -.81216818E+03 EK= 0.85518E+01 SP= 0.00E+00 SK= 0.00E+00
935 T= 540. E= -.80405855E+03 F= -.81208969E+03 E0= -.81208969E+03 EK= 0.80311E+01 SP= 0.00E+00 SK= 0.00E+00
936 T= 494. E= -.80452592E+03 F= -.81186529E+03 E0= -.81186529E+03 EK= 0.73394E+01 SP= 0.00E+00 SK= 0.00E+00
937 T= 453. E= -.80480294E+03 F= -.81153651E+03 E0= -.81153651E+03 EK= 0.67336E+01 SP= 0.00E+00 SK= 0.00E+00
938 T= 472. E= -.80465080E+03 F= -.81167173E+03 E0= -.81167173E+03 EK= 0.70209E+01 SP= 0.00E+00 SK= 0.00E+00
939 T= 486. E= -.80403245E+03 F= -.81125347E+03 E0= -.81125347E+03 EK= 0.72210E+01 SP= 0.00E+00 SK= 0.00E+00
940 T= 517. E= -.80373535E+03 F= -.81141585E+03 E0= -.81141585E+03 EK= 0.76805E+01 SP= 0.00E+00 SK= 0.00E+00
941 T= 519. E= -.80359526E+03 F= -.81131278E+03 E0= -.81131278E+03 EK= 0.77175E+01 SP= 0.00E+00 SK= 0.00E+00
942 T= 506. E= -.80389966E+03 F= -.81141565E+03 E0= -.81141565E+03 EK= 0.75160E+01 SP= 0.00E+00 SK= 0.00E+00
943 T= 474. E= -.80435920E+03 F= -.81140427E+03 E0= -.81140427E+03 EK= 0.70451E+01 SP= 0.00E+00 SK= 0.00E+00
944 T= 446. E= -.80453006E+03 F= -.81115376E+03 E0= -.81115376E+03 EK= 0.66237E+01 SP= 0.00E+00 SK= 0.00E+00
945 T= 466. E= -.80433451E+03 F= -.81126492E+03 E0= -.81126492E+03 EK= 0.69304E+01 SP= 0.00E+00 SK= 0.00E+00
946 T= 508. E= -.80407985E+03 F= -.81162943E+03 E0= -.81162943E+03 EK= 0.75496E+01 SP= 0.00E+00 SK= 0.00E+00
947 T= 521. E= -.80400811E+03 F= -.81175422E+03 E0= -.81175422E+03 EK= 0.77461E+01 SP= 0.00E+00 SK= 0.00E+00
948 T= 523. E= -.80397349E+03 F= -.81175156E+03 E0= -.81175156E+03 EK= 0.77781E+01 SP= 0.00E+00 SK= 0.00E+00
949 T= 533. E= -.80383602E+03 F= -.81176249E+03 E0= -.81176249E+03 EK= 0.79265E+01 SP= 0.00E+00 SK= 0.00E+00
950 T= 533. E= -.80354771E+03 F= -.81146492E+03 E0= -.81146492E+03 EK= 0.79172E+01 SP= 0.00E+00 SK= 0.00E+00
951 T= 560. E= -.80319432E+03 F= -.81151707E+03 E0= -.81151707E+03 EK= 0.83228E+01 SP= 0.00E+00 SK= 0.00E+00
952 T= 601. E= -.80265056E+03 F= -.81158056E+03 E0= -.81158056E+03 EK= 0.89300E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.755256339998E+03 0.57025E+02 -0.11291E+04 2520 0.223E+02
DAV: 2 -0.816794882635E+03 -0.61539E+02 -0.61468E+02 2880 0.447E+01
DAV: 3 -0.817685946877E+03 -0.89106E+00 -0.89082E+00 3000 0.580E+00
DAV: 4 -0.817710379350E+03 -0.24432E-01 -0.24429E-01 2955 0.886E-01 0.163E+01
DAV: 5 -0.812247796274E+03 0.54626E+01 -0.67670E+00 3000 0.720E+00 0.864E+00
DAV: 6 -0.811214292042E+03 0.10335E+01 -0.80628E+00 2970 0.675E+00 0.288E+00
DAV: 7 -0.811261362636E+03 -0.47071E-01 -0.15348E+00 2970 0.289E+00 0.243E+00
DAV: 8 -0.811251965159E+03 0.93975E-02 -0.20160E-01 2940 0.102E+00 0.139E+00
DAV: 9 -0.811256159134E+03 -0.41940E-02 -0.70748E-02 3030 0.782E-01 0.828E-01
DAV: 10 -0.811251619606E+03 0.45395E-02 -0.21554E-02 3210 0.409E-01 0.381E-01
DAV: 11 -0.811249712739E+03 0.19069E-02 -0.14036E-02 2970 0.334E-01 0.138E-01
DAV: 12 -0.811249863184E+03 -0.15045E-03 -0.38637E-03 3000 0.152E-01 0.965E-02
DAV: 13 -0.811249855396E+03 0.77880E-05 -0.57668E-04 2985 0.528E-02 0.608E-02
DAV: 14 -0.811249824089E+03 0.31307E-04 -0.22007E-04 3000 0.456E-02 0.371E-02
DAV: 15 -0.811249812388E+03 0.11701E-04 -0.92211E-05 3180 0.414E-02 0.230E-02
DAV: 16 -0.811249804769E+03 0.76186E-05 -0.90556E-05 2970 0.293E-02
953 T= 601. E= -.80231516E+03 F= -.81124980E+03 E0= -.81128165E+03 EK= 0.89346E+01 SP= 0.00E+00 SK= 0.00E+00
954 T= 623. E= -.80218577E+03 F= -.81144038E+03 E0= -.81144038E+03 EK= 0.92546E+01 SP= 0.00E+00 SK= 0.00E+00
955 T= 642. E= -.80169006E+03 F= -.81123018E+03 E0= -.81123018E+03 EK= 0.95401E+01 SP= 0.00E+00 SK= 0.00E+00
956 T= 606. E= -.80190664E+03 F= -.81092059E+03 E0= -.81092059E+03 EK= 0.90139E+01 SP= 0.00E+00 SK= 0.00E+00
957 T= 552. E= -.80238372E+03 F= -.81059550E+03 E0= -.81059550E+03 EK= 0.82118E+01 SP= 0.00E+00 SK= 0.00E+00
958 T= 523. E= -.80233318E+03 F= -.81010422E+03 E0= -.81010422E+03 EK= 0.77710E+01 SP= 0.00E+00 SK= 0.00E+00
959 T= 501. E= -.80195368E+03 F= -.80940193E+03 E0= -.80940193E+03 EK= 0.74483E+01 SP= 0.00E+00 SK= 0.00E+00
960 T= 509. E= -.80203533E+03 F= -.80960221E+03 E0= -.80960221E+03 EK= 0.75669E+01 SP= 0.00E+00 SK= 0.00E+00
961 T= 528. E= -.80181318E+03 F= -.80965752E+03 E0= -.80965752E+03 EK= 0.78443E+01 SP= 0.00E+00 SK= 0.00E+00
962 T= 573. E= -.80172527E+03 F= -.81024213E+03 E0= -.81024213E+03 EK= 0.85169E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786477919730E+03 0.24772E+02 -0.69464E+03 2520 0.174E+02
DAV: 2 -0.815108010165E+03 -0.28630E+02 -0.28614E+02 3030 0.307E+01
DAV: 3 -0.815454970951E+03 -0.34696E+00 -0.34689E+00 2985 0.359E+00
DAV: 4 -0.815465324120E+03 -0.10353E-01 -0.10352E-01 3060 0.559E-01 0.148E+01
DAV: 5 -0.811157686340E+03 0.43076E+01 -0.53645E+00 2910 0.623E+00 0.780E+00
DAV: 6 -0.810267826175E+03 0.88986E+00 -0.62287E+00 2970 0.604E+00 0.238E+00
DAV: 7 -0.810311343038E+03 -0.43517E-01 -0.12276E+00 2970 0.262E+00 0.203E+00
DAV: 8 -0.810311881511E+03 -0.53847E-03 -0.16078E-01 2955 0.881E-01 0.899E-01
DAV: 9 -0.810303572733E+03 0.83088E-02 -0.35493E-02 3000 0.476E-01 0.389E-01
DAV: 10 -0.810302758808E+03 0.81392E-03 -0.10185E-02 3345 0.342E-01 0.149E-01
DAV: 11 -0.810302987454E+03 -0.22865E-03 -0.53672E-03 3000 0.166E-01 0.134E-01
DAV: 12 -0.810302849533E+03 0.13792E-03 -0.39929E-04 3000 0.444E-02 0.857E-02
DAV: 13 -0.810302694692E+03 0.15484E-03 -0.56216E-04 3000 0.740E-02 0.376E-02
DAV: 14 -0.810302647666E+03 0.47026E-04 -0.19021E-04 3270 0.594E-02 0.345E-02
DAV: 15 -0.810302641048E+03 0.66171E-05 -0.27087E-04 2985 0.464E-02 0.155E-02
DAV: 16 -0.810302639796E+03 0.12524E-05 -0.35970E-05 2325 0.149E-02
963 T= 588. E= -.80156736E+03 F= -.81030264E+03 E0= -.81030683E+03 EK= 0.87353E+01 SP= 0.00E+00 SK= 0.00E+00
964 T= 572. E= -.80156806E+03 F= -.81006947E+03 E0= -.81006947E+03 EK= 0.85014E+01 SP= 0.00E+00 SK= 0.00E+00
965 T= 584. E= -.80128264E+03 F= -.80997008E+03 E0= -.80997008E+03 EK= 0.86874E+01 SP= 0.00E+00 SK= 0.00E+00
966 T= 563. E= -.80082801E+03 F= -.80919981E+03 E0= -.80919981E+03 EK= 0.83718E+01 SP= 0.00E+00 SK= 0.00E+00
967 T= 560. E= -.80048291E+03 F= -.80881022E+03 E0= -.80881022E+03 EK= 0.83273E+01 SP= 0.00E+00 SK= 0.00E+00
968 T= 574. E= -.80017808E+03 F= -.80871560E+03 E0= -.80871560E+03 EK= 0.85375E+01 SP= 0.00E+00 SK= 0.00E+00
969 T= 553. E= -.80018245E+03 F= -.80839582E+03 E0= -.80839582E+03 EK= 0.82134E+01 SP= 0.00E+00 SK= 0.00E+00
970 T= 601. E= -.80051794E+03 F= -.80945718E+03 E0= -.80945718E+03 EK= 0.89392E+01 SP= 0.00E+00 SK= 0.00E+00
971 T= 635. E= -.79997328E+03 F= -.80940730E+03 E0= -.80940730E+03 EK= 0.94340E+01 SP= 0.00E+00 SK= 0.00E+00
972 T= 645. E= -.79980616E+03 F= -.80939086E+03 E0= -.80939086E+03 EK= 0.95847E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791389721669E+03 0.18913E+02 -0.60439E+03 2520 0.163E+02
DAV: 2 -0.814617128815E+03 -0.23227E+02 -0.23212E+02 3000 0.280E+01
DAV: 3 -0.814911672559E+03 -0.29454E+00 -0.29446E+00 2970 0.325E+00
DAV: 4 -0.814921171339E+03 -0.94988E-02 -0.94972E-02 3015 0.525E-01 0.154E+01
DAV: 5 -0.810718910135E+03 0.42023E+01 -0.55791E+00 2970 0.586E+00 0.818E+00
DAV: 6 -0.809931257386E+03 0.78765E+00 -0.57749E+00 2985 0.603E+00 0.256E+00
DAV: 7 -0.809961436267E+03 -0.30179E-01 -0.12191E+00 2955 0.253E+00 0.241E+00
DAV: 8 -0.809954080719E+03 0.73555E-02 -0.14468E-01 3000 0.877E-01 0.145E+00
DAV: 9 -0.809953864804E+03 0.21591E-03 -0.63638E-02 3210 0.654E-01 0.933E-01
DAV: 10 -0.809942014471E+03 0.11850E-01 -0.13690E-02 3285 0.470E-01 0.349E-01
DAV: 11 -0.809940594028E+03 0.14204E-02 -0.17622E-02 3000 0.359E-01 0.287E-01
DAV: 12 -0.809940003486E+03 0.59054E-03 -0.73286E-03 3060 0.203E-01 0.153E-01
DAV: 13 -0.809939736483E+03 0.26700E-03 -0.12525E-03 3120 0.895E-02 0.909E-02
DAV: 14 -0.809939411184E+03 0.32530E-03 -0.33716E-04 3255 0.906E-02 0.383E-02
DAV: 15 -0.809939241224E+03 0.16996E-03 -0.38787E-04 3285 0.101E-01 0.232E-02
DAV: 16 -0.809939251392E+03 -0.10169E-04 -0.40138E-04 3000 0.524E-02 0.208E-02
DAV: 17 -0.809939252095E+03 -0.70258E-06 -0.41051E-05 2340 0.129E-02
973 T= 661. E= -.80011069E+03 F= -.80993925E+03 E0= -.80997015E+03 EK= 0.98286E+01 SP= 0.00E+00 SK= 0.00E+00
974 T= 616. E= -.79987084E+03 F= -.80902170E+03 E0= -.80902170E+03 EK= 0.91509E+01 SP= 0.00E+00 SK= 0.00E+00
975 T= 635. E= -.80001227E+03 F= -.80945795E+03 E0= -.80945795E+03 EK= 0.94457E+01 SP= 0.00E+00 SK= 0.00E+00
976 T= 631. E= -.80029087E+03 F= -.80966417E+03 E0= -.80966417E+03 EK= 0.93733E+01 SP= 0.00E+00 SK= 0.00E+00
977 T= 611. E= -.80054801E+03 F= -.80962343E+03 E0= -.80962343E+03 EK= 0.90754E+01 SP= 0.00E+00 SK= 0.00E+00
978 T= 616. E= -.80096059E+03 F= -.81012280E+03 E0= -.81012280E+03 EK= 0.91622E+01 SP= 0.00E+00 SK= 0.00E+00
979 T= 612. E= -.80106665E+03 F= -.81015970E+03 E0= -.81015970E+03 EK= 0.90930E+01 SP= 0.00E+00 SK= 0.00E+00
980 T= 641. E= -.80098833E+03 F= -.81051710E+03 E0= -.81051710E+03 EK= 0.95288E+01 SP= 0.00E+00 SK= 0.00E+00
981 T= 613. E= -.80084685E+03 F= -.80996557E+03 E0= -.80996557E+03 EK= 0.91187E+01 SP= 0.00E+00 SK= 0.00E+00
982 T= 587. E= -.80095706E+03 F= -.80967978E+03 E0= -.80967978E+03 EK= 0.87227E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785272272176E+03 0.24667E+02 -0.71522E+03 2520 0.178E+02
DAV: 2 -0.815001187790E+03 -0.29729E+02 -0.29708E+02 3000 0.315E+01
DAV: 3 -0.815372856851E+03 -0.37167E+00 -0.37156E+00 2985 0.374E+00
DAV: 4 -0.815383971966E+03 -0.11115E-01 -0.11113E-01 3000 0.583E-01 0.162E+01
DAV: 5 -0.810531562264E+03 0.48524E+01 -0.66318E+00 2940 0.655E+00 0.848E+00
DAV: 6 -0.809548750027E+03 0.98281E+00 -0.62156E+00 2940 0.594E+00 0.285E+00
DAV: 7 -0.809595046685E+03 -0.46297E-01 -0.12440E+00 3030 0.268E+00 0.240E+00
DAV: 8 -0.809586225418E+03 0.88213E-02 -0.17033E-01 3000 0.897E-01 0.143E+00
DAV: 9 -0.809583652740E+03 0.25727E-02 -0.48346E-02 3030 0.691E-01 0.954E-01
DAV: 10 -0.809576477755E+03 0.71750E-02 -0.27427E-02 3135 0.533E-01 0.446E-01
DAV: 11 -0.809571783189E+03 0.46946E-02 -0.15289E-02 3135 0.395E-01 0.202E-01
DAV: 12 -0.809571684270E+03 0.98920E-04 -0.91608E-03 3000 0.235E-01 0.142E-01
DAV: 13 -0.809571619286E+03 0.64984E-04 -0.12360E-03 2955 0.826E-02 0.940E-02
DAV: 14 -0.809571381063E+03 0.23822E-03 -0.57269E-04 3000 0.725E-02 0.431E-02
DAV: 15 -0.809571263401E+03 0.11766E-03 -0.31291E-04 3240 0.873E-02 0.284E-02
DAV: 16 -0.809571253495E+03 0.99061E-05 -0.30978E-04 3195 0.552E-02 0.149E-02
DAV: 17 -0.809571258398E+03 -0.49035E-05 -0.65483E-05 2760 0.161E-02
983 T= 576. E= -.80101254E+03 F= -.80957126E+03 E0= -.80958431E+03 EK= 0.85587E+01 SP= 0.00E+00 SK= 0.00E+00
984 T= 580. E= -.80106379E+03 F= -.80968882E+03 E0= -.80968882E+03 EK= 0.86250E+01 SP= 0.00E+00 SK= 0.00E+00
985 T= 592. E= -.80142097E+03 F= -.81022386E+03 E0= -.81022386E+03 EK= 0.88029E+01 SP= 0.00E+00 SK= 0.00E+00
986 T= 575. E= -.80210349E+03 F= -.81064479E+03 E0= -.81064479E+03 EK= 0.85413E+01 SP= 0.00E+00 SK= 0.00E+00
987 T= 524. E= -.80251481E+03 F= -.81030998E+03 E0= -.81030998E+03 EK= 0.77952E+01 SP= 0.00E+00 SK= 0.00E+00
988 T= 501. E= -.80264814E+03 F= -.81010285E+03 E0= -.81010285E+03 EK= 0.74547E+01 SP= 0.00E+00 SK= 0.00E+00
989 T= 475. E= -.80254695E+03 F= -.80960820E+03 E0= -.80960820E+03 EK= 0.70613E+01 SP= 0.00E+00 SK= 0.00E+00
990 T= 501. E= -.80227493E+03 F= -.80971883E+03 E0= -.80971883E+03 EK= 0.74439E+01 SP= 0.00E+00 SK= 0.00E+00
991 T= 522. E= -.80234990E+03 F= -.81010722E+03 E0= -.81010722E+03 EK= 0.77573E+01 SP= 0.00E+00 SK= 0.00E+00
992 T= 560. E= -.80208836E+03 F= -.81041498E+03 E0= -.81041498E+03 EK= 0.83266E+01 SP= 0.00E+00 SK= 0.00E+00
993 T= 584. E= -.80189257E+03 F= -.81057386E+03 E0= -.81057386E+03 EK= 0.86813E+01 SP= 0.00E+00 SK= 0.00E+00
994 T= 568. E= -.80229455E+03 F= -.81074528E+03 E0= -.81074528E+03 EK= 0.84507E+01 SP= 0.00E+00 SK= 0.00E+00
995 T= 523. E= -.80267577E+03 F= -.81044622E+03 E0= -.81044622E+03 EK= 0.77705E+01 SP= 0.00E+00 SK= 0.00E+00
996 T= 533. E= -.80290682E+03 F= -.81083607E+03 E0= -.81083607E+03 EK= 0.79293E+01 SP= 0.00E+00 SK= 0.00E+00
997 T= 571. E= -.80277566E+03 F= -.81126403E+03 E0= -.81126403E+03 EK= 0.84884E+01 SP= 0.00E+00 SK= 0.00E+00
998 T= 586. E= -.80262357E+03 F= -.81134012E+03 E0= -.81134012E+03 EK= 0.87166E+01 SP= 0.00E+00 SK= 0.00E+00
999 T= 593. E= -.80278952E+03 F= -.81159779E+03 E0= -.81159779E+03 EK= 0.88083E+01 SP= 0.00E+00 SK= 0.00E+00
1000 T= 574. E= -.80310411E+03 F= -.81163492E+03 E0= -.81163492E+03 EK= 0.85308E+01 SP= 0.00E+00 SK= 0.00E+00
1001 T= 529. E= -.80321922E+03 F= -.81108628E+03 E0= -.81108628E+03 EK= 0.78671E+01 SP= 0.00E+00 SK= 0.00E+00
1002 T= 523. E= -.80308699E+03 F= -.81086113E+03 E0= -.81086113E+03 EK= 0.77741E+01 SP= 0.00E+00 SK= 0.00E+00
1003 T= 554. E= -.80251934E+03 F= -.81075338E+03 E0= -.81075338E+03 EK= 0.82340E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746452198110E+03 0.63119E+02 -0.13546E+04 2520 0.242E+02
DAV: 2 -0.818881090926E+03 -0.72429E+02 -0.72371E+02 2955 0.490E+01
DAV: 3 -0.819846540230E+03 -0.96545E+00 -0.96515E+00 2970 0.603E+00
DAV: 4 -0.819873635411E+03 -0.27095E-01 -0.27090E-01 2985 0.934E-01 0.193E+01
DAV: 5 -0.812028485026E+03 0.78452E+01 -0.11544E+01 2940 0.812E+00 0.987E+00
DAV: 6 -0.810570162527E+03 0.14583E+01 -0.86025E+00 2970 0.662E+00 0.351E+00
DAV: 7 -0.810628124709E+03 -0.57962E-01 -0.15291E+00 2985 0.287E+00 0.248E+00
DAV: 8 -0.810629815647E+03 -0.16909E-02 -0.19150E-01 2955 0.104E+00 0.122E+00
DAV: 9 -0.810619988642E+03 0.98270E-02 -0.32352E-02 3000 0.575E-01 0.515E-01
DAV: 10 -0.810617019355E+03 0.29693E-02 -0.14273E-02 3000 0.356E-01 0.180E-01
DAV: 11 -0.810616779957E+03 0.23940E-03 -0.68623E-03 3000 0.230E-01 0.126E-01
DAV: 12 -0.810616773566E+03 0.63912E-05 -0.12986E-03 3000 0.774E-02 0.961E-02
DAV: 13 -0.810616606755E+03 0.16681E-03 -0.29015E-04 3000 0.523E-02 0.402E-02
DAV: 14 -0.810616483058E+03 0.12370E-03 -0.26817E-04 3120 0.787E-02 0.330E-02
DAV: 15 -0.810616464184E+03 0.18874E-04 -0.26141E-04 3165 0.487E-02 0.199E-02
DAV: 16 -0.810616465408E+03 -0.12235E-05 -0.65960E-05 2835 0.178E-02
1004 T= 565. E= -.80222326E+03 F= -.81061647E+03 E0= -.81063472E+03 EK= 0.83932E+01 SP= 0.00E+00 SK= 0.00E+00
1005 T= 566. E= -.80250540E+03 F= -.81092297E+03 E0= -.81092297E+03 EK= 0.84176E+01 SP= 0.00E+00 SK= 0.00E+00
1006 T= 539. E= -.80255035E+03 F= -.81056029E+03 E0= -.81056029E+03 EK= 0.80099E+01 SP= 0.00E+00 SK= 0.00E+00
1007 T= 546. E= -.80243369E+03 F= -.81055486E+03 E0= -.81055486E+03 EK= 0.81212E+01 SP= 0.00E+00 SK= 0.00E+00
1008 T= 554. E= -.80242801E+03 F= -.81066190E+03 E0= -.81066190E+03 EK= 0.82339E+01 SP= 0.00E+00 SK= 0.00E+00
1009 T= 530. E= -.80222269E+03 F= -.81009515E+03 E0= -.81009515E+03 EK= 0.78725E+01 SP= 0.00E+00 SK= 0.00E+00
1010 T= 566. E= -.80229140E+03 F= -.81070719E+03 E0= -.81070719E+03 EK= 0.84158E+01 SP= 0.00E+00 SK= 0.00E+00
1011 T= 578. E= -.80216474E+03 F= -.81075723E+03 E0= -.81075723E+03 EK= 0.85925E+01 SP= 0.00E+00 SK= 0.00E+00
1012 T= 619. E= -.80170598E+03 F= -.81090034E+03 E0= -.81090034E+03 EK= 0.91944E+01 SP= 0.00E+00 SK= 0.00E+00
1013 T= 649. E= -.80143436E+03 F= -.81108198E+03 E0= -.81108198E+03 EK= 0.96476E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.790192041235E+03 0.20424E+02 -0.65227E+03 2520 0.169E+02
DAV: 2 -0.815467635286E+03 -0.25276E+02 -0.25264E+02 3000 0.292E+01
DAV: 3 -0.815772490785E+03 -0.30486E+00 -0.30480E+00 2985 0.333E+00
DAV: 4 -0.815781746007E+03 -0.92552E-02 -0.92541E-02 3030 0.531E-01 0.161E+01
DAV: 5 -0.811170803183E+03 0.46109E+01 -0.68417E+00 2910 0.615E+00 0.821E+00
DAV: 6 -0.810313084339E+03 0.85772E+00 -0.54486E+00 2955 0.515E+00 0.266E+00
DAV: 7 -0.810349853960E+03 -0.36770E-01 -0.10093E+00 3045 0.241E+00 0.204E+00
DAV: 8 -0.810356782302E+03 -0.69283E-02 -0.15370E-01 3030 0.860E-01 0.995E-01
DAV: 9 -0.810350179873E+03 0.66024E-02 -0.25467E-02 3060 0.493E-01 0.516E-01
DAV: 10 -0.810347480967E+03 0.26989E-02 -0.17196E-02 3000 0.290E-01 0.191E-01
DAV: 11 -0.810347461383E+03 0.19584E-04 -0.58560E-03 3045 0.176E-01 0.130E-01
DAV: 12 -0.810347404012E+03 0.57371E-04 -0.14308E-03 2985 0.778E-02 0.874E-02
DAV: 13 -0.810347390638E+03 0.13374E-04 -0.18430E-04 3000 0.328E-02 0.533E-02
DAV: 14 -0.810347371222E+03 0.19416E-04 -0.12556E-04 3030 0.402E-02 0.171E-02
DAV: 15 -0.810347368728E+03 0.24941E-05 -0.83942E-05 3045 0.261E-02
1014 T= 598. E= -.80145405E+03 F= -.81034737E+03 E0= -.81037650E+03 EK= 0.88933E+01 SP= 0.00E+00 SK= 0.00E+00
1015 T= 592. E= -.80130639E+03 F= -.81010627E+03 E0= -.81010627E+03 EK= 0.87999E+01 SP= 0.00E+00 SK= 0.00E+00
1016 T= 614. E= -.80086292E+03 F= -.80998774E+03 E0= -.80998774E+03 EK= 0.91248E+01 SP= 0.00E+00 SK= 0.00E+00
1017 T= 630. E= -.80070235E+03 F= -.81007330E+03 E0= -.81007330E+03 EK= 0.93709E+01 SP= 0.00E+00 SK= 0.00E+00
1018 T= 653. E= -.80104411E+03 F= -.81075563E+03 E0= -.81075563E+03 EK= 0.97115E+01 SP= 0.00E+00 SK= 0.00E+00
1019 T= 611. E= -.80183349E+03 F= -.81091153E+03 E0= -.81091153E+03 EK= 0.90780E+01 SP= 0.00E+00 SK= 0.00E+00
1020 T= 559. E= -.80231202E+03 F= -.81062642E+03 E0= -.81062642E+03 EK= 0.83144E+01 SP= 0.00E+00 SK= 0.00E+00
1021 T= 569. E= -.80249509E+03 F= -.81094591E+03 E0= -.81094591E+03 EK= 0.84508E+01 SP= 0.00E+00 SK= 0.00E+00
1022 T= 506. E= -.80302555E+03 F= -.81055240E+03 E0= -.81055240E+03 EK= 0.75269E+01 SP= 0.00E+00 SK= 0.00E+00
1023 T= 476. E= -.80368415E+03 F= -.81075661E+03 E0= -.81075661E+03 EK= 0.70725E+01 SP= 0.00E+00 SK= 0.00E+00
1024 T= 531. E= -.80342600E+03 F= -.81131401E+03 E0= -.81131401E+03 EK= 0.78880E+01 SP= 0.00E+00 SK= 0.00E+00
1025 T= 559. E= -.80257760E+03 F= -.81088352E+03 E0= -.81088352E+03 EK= 0.83059E+01 SP= 0.00E+00 SK= 0.00E+00
1026 T= 598. E= -.80243382E+03 F= -.81132969E+03 E0= -.81132969E+03 EK= 0.88959E+01 SP= 0.00E+00 SK= 0.00E+00
1027 T= 621. E= -.80227517E+03 F= -.81150990E+03 E0= -.81150990E+03 EK= 0.92347E+01 SP= 0.00E+00 SK= 0.00E+00
1028 T= 593. E= -.80199310E+03 F= -.81081527E+03 E0= -.81081527E+03 EK= 0.88222E+01 SP= 0.00E+00 SK= 0.00E+00
1029 T= 602. E= -.80215421E+03 F= -.81110287E+03 E0= -.81110287E+03 EK= 0.89487E+01 SP= 0.00E+00 SK= 0.00E+00
1030 T= 562. E= -.80261176E+03 F= -.81095899E+03 E0= -.81095899E+03 EK= 0.83472E+01 SP= 0.00E+00 SK= 0.00E+00
1031 T= 537. E= -.80257765E+03 F= -.81055516E+03 E0= -.81055516E+03 EK= 0.79775E+01 SP= 0.00E+00 SK= 0.00E+00
1032 T= 590. E= -.80198489E+03 F= -.81074949E+03 E0= -.81074949E+03 EK= 0.87646E+01 SP= 0.00E+00 SK= 0.00E+00
1033 T= 596. E= -.80190146E+03 F= -.81075754E+03 E0= -.81075754E+03 EK= 0.88561E+01 SP= 0.00E+00 SK= 0.00E+00
1034 T= 570. E= -.80188495E+03 F= -.81035550E+03 E0= -.81035550E+03 EK= 0.84705E+01 SP= 0.00E+00 SK= 0.00E+00
1035 T= 559. E= -.80230278E+03 F= -.81061538E+03 E0= -.81061538E+03 EK= 0.83126E+01 SP= 0.00E+00 SK= 0.00E+00
1036 T= 530. E= -.80223182E+03 F= -.81011078E+03 E0= -.81011078E+03 EK= 0.78790E+01 SP= 0.00E+00 SK= 0.00E+00
1037 T= 540. E= -.80241658E+03 F= -.81044243E+03 E0= -.81044243E+03 EK= 0.80259E+01 SP= 0.00E+00 SK= 0.00E+00
1038 T= 534. E= -.80226553E+03 F= -.81019649E+03 E0= -.81019649E+03 EK= 0.79310E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.704192635709E+03 0.10615E+03 -0.16562E+04 2520 0.266E+02
DAV: 2 -0.818899129069E+03 -0.11471E+03 -0.11436E+03 2970 0.606E+01
DAV: 3 -0.820635975691E+03 -0.17368E+01 -0.17361E+01 3015 0.795E+00
DAV: 4 -0.820675730980E+03 -0.39755E-01 -0.39749E-01 2955 0.114E+00 0.211E+01
DAV: 5 -0.811741310691E+03 0.89344E+01 -0.14188E+01 2955 0.948E+00 0.107E+01
DAV: 6 -0.810245143030E+03 0.14962E+01 -0.10167E+01 3000 0.756E+00 0.420E+00
DAV: 7 -0.810267831355E+03 -0.22688E-01 -0.19461E+00 2985 0.329E+00 0.270E+00
DAV: 8 -0.810271693033E+03 -0.38617E-02 -0.30783E-01 3000 0.122E+00 0.133E+00
DAV: 9 -0.810264524874E+03 0.71682E-02 -0.55812E-02 3030 0.656E-01 0.642E-01
DAV: 10 -0.810261012329E+03 0.35125E-02 -0.23800E-02 3060 0.450E-01 0.287E-01
DAV: 11 -0.810259964798E+03 0.10475E-02 -0.96292E-03 3060 0.258E-01 0.144E-01
DAV: 12 -0.810259842263E+03 0.12253E-03 -0.25182E-03 2970 0.123E-01 0.920E-02
DAV: 13 -0.810259715059E+03 0.12720E-03 -0.47085E-04 3195 0.710E-02 0.545E-02
DAV: 14 -0.810259610968E+03 0.10409E-03 -0.24240E-04 3165 0.668E-02 0.248E-02
DAV: 15 -0.810259586436E+03 0.24531E-04 -0.20993E-04 3225 0.438E-02 0.173E-02
DAV: 16 -0.810259579325E+03 0.71111E-05 -0.48618E-05 2880 0.211E-02
1039 T= 573. E= -.80174445E+03 F= -.81025958E+03 E0= -.81029329E+03 EK= 0.85151E+01 SP= 0.00E+00 SK= 0.00E+00
1040 T= 590. E= -.80186476E+03 F= -.81064187E+03 E0= -.81064187E+03 EK= 0.87771E+01 SP= 0.00E+00 SK= 0.00E+00
1041 T= 603. E= -.80138961E+03 F= -.81034804E+03 E0= -.81034804E+03 EK= 0.89584E+01 SP= 0.00E+00 SK= 0.00E+00
1042 T= 612. E= -.80129288E+03 F= -.81039386E+03 E0= -.81039386E+03 EK= 0.91010E+01 SP= 0.00E+00 SK= 0.00E+00
1043 T= 595. E= -.80162836E+03 F= -.81048026E+03 E0= -.81048026E+03 EK= 0.88519E+01 SP= 0.00E+00 SK= 0.00E+00
1044 T= 589. E= -.80175419E+03 F= -.81051517E+03 E0= -.81051517E+03 EK= 0.87610E+01 SP= 0.00E+00 SK= 0.00E+00
1045 T= 559. E= -.80229208E+03 F= -.81060591E+03 E0= -.81060591E+03 EK= 0.83138E+01 SP= 0.00E+00 SK= 0.00E+00
1046 T= 515. E= -.80295559E+03 F= -.81060875E+03 E0= -.81060875E+03 EK= 0.76532E+01 SP= 0.00E+00 SK= 0.00E+00
1047 T= 521. E= -.80297099E+03 F= -.81070859E+03 E0= -.81070859E+03 EK= 0.77376E+01 SP= 0.00E+00 SK= 0.00E+00
1048 T= 536. E= -.80300656E+03 F= -.81097766E+03 E0= -.81097766E+03 EK= 0.79711E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.792872132512E+03 0.17387E+02 -0.58276E+03 2520 0.159E+02
DAV: 2 -0.815705275058E+03 -0.22833E+02 -0.22821E+02 2985 0.276E+01
DAV: 3 -0.815993948463E+03 -0.28867E+00 -0.28861E+00 2970 0.322E+00
DAV: 4 -0.816002767822E+03 -0.88194E-02 -0.88182E-02 3000 0.518E-01 0.156E+01
DAV: 5 -0.811718847924E+03 0.42839E+01 -0.56434E+00 2940 0.638E+00 0.822E+00
DAV: 6 -0.810874856255E+03 0.84399E+00 -0.62657E+00 2985 0.636E+00 0.250E+00
DAV: 7 -0.810921687964E+03 -0.46832E-01 -0.13886E+00 2970 0.277E+00 0.223E+00
DAV: 8 -0.810916864292E+03 0.48237E-02 -0.15746E-01 2940 0.868E-01 0.109E+00
DAV: 9 -0.810903065730E+03 0.13799E-01 -0.44743E-02 3000 0.515E-01 0.495E-01
DAV: 10 -0.810897579912E+03 0.54858E-02 -0.14148E-02 3390 0.473E-01 0.202E-01
DAV: 11 -0.810896893362E+03 0.68655E-03 -0.11875E-02 3000 0.301E-01 0.159E-01
DAV: 12 -0.810896464840E+03 0.42852E-03 -0.16238E-03 3000 0.107E-01 0.106E-01
DAV: 13 -0.810896061596E+03 0.40324E-03 -0.70724E-04 3015 0.877E-02 0.461E-02
DAV: 14 -0.810895877001E+03 0.18459E-03 -0.34501E-04 3285 0.967E-02 0.322E-02
DAV: 15 -0.810895873821E+03 0.31803E-05 -0.41871E-04 3000 0.552E-02 0.205E-02
DAV: 16 -0.810895873290E+03 0.53123E-06 -0.71281E-05 2940 0.200E-02
1049 T= 554. E= -.80265590E+03 F= -.81089587E+03 E0= -.81090995E+03 EK= 0.82400E+01 SP= 0.00E+00 SK= 0.00E+00
1050 T= 556. E= -.80274127E+03 F= -.81100973E+03 E0= -.81100973E+03 EK= 0.82685E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.809896281773E+03 0.99959E+00 -0.59758E+02 2520 0.513E+01
DAV: 2 -0.811578669738E+03 -0.16824E+01 -0.16820E+01 3000 0.755E+00
DAV: 3 -0.811602517267E+03 -0.23848E-01 -0.23847E-01 3015 0.872E-01
DAV: 4 -0.811603342397E+03 -0.82513E-03 -0.82510E-03 3015 0.145E-01 0.641E+00
DAV: 5 -0.810869441297E+03 0.73390E+00 -0.12790E+00 2910 0.248E+00 0.334E+00
DAV: 6 -0.810745526460E+03 0.12391E+00 -0.78790E-01 2955 0.209E+00 0.116E+00
DAV: 7 -0.810753603438E+03 -0.80770E-02 -0.15389E-01 3045 0.834E-01 0.812E-01
DAV: 8 -0.810751533144E+03 0.20703E-02 -0.12285E-02 2985 0.248E-01 0.404E-01
DAV: 9 -0.810749851329E+03 0.16818E-02 -0.29099E-03 3045 0.177E-01 0.190E-01
DAV: 10 -0.810747782254E+03 0.20691E-02 -0.27530E-03 3570 0.177E-01 0.166E-01
DAV: 11 -0.810748374309E+03 -0.59206E-03 -0.10153E-03 2925 0.667E-02 0.158E-01
DAV: 12 -0.810749143476E+03 -0.76917E-03 -0.44418E-04 3840 0.809E-02 0.138E-01
DAV: 13 -0.810750186638E+03 -0.10432E-02 -0.43159E-03 3960 0.291E-01 0.109E-01
DAV: 14 -0.810750320575E+03 -0.13394E-03 -0.23155E-03 2955 0.106E-01 0.132E-01
DAV: 15 -0.810750218882E+03 0.10169E-03 -0.34742E-04 3000 0.531E-02 0.882E-02
DAV: 16 -0.810750167788E+03 0.51094E-04 -0.93801E-05 2985 0.271E-02 0.587E-02
DAV: 17 -0.810750125571E+03 0.42217E-04 -0.11358E-04 3165 0.427E-02 0.198E-02
DAV: 18 -0.810750117728E+03 0.78431E-05 -0.11895E-04 3465 0.335E-02 0.149E-02
DAV: 19 -0.810750113074E+03 0.46546E-05 -0.23907E-05 2310 0.129E-02
1051 T= 523. E= -.80297381E+03 F= -.81075011E+03 E0= -.81075883E+03 EK= 0.77763E+01 SP= 0.00E+00 SK= 0.00E+00
1052 T= 552. E= -.80308083E+03 F= -.81128255E+03 E0= -.81128255E+03 EK= 0.82017E+01 SP= 0.00E+00 SK= 0.00E+00
1053 T= 576. E= -.80268387E+03 F= -.81125182E+03 E0= -.81125182E+03 EK= 0.85679E+01 SP= 0.00E+00 SK= 0.00E+00
1054 T= 615. E= -.80248500E+03 F= -.81162135E+03 E0= -.81162135E+03 EK= 0.91363E+01 SP= 0.00E+00 SK= 0.00E+00
1055 T= 619. E= -.80223873E+03 F= -.81144446E+03 E0= -.81144446E+03 EK= 0.92057E+01 SP= 0.00E+00 SK= 0.00E+00
1056 T= 619. E= -.80186300E+03 F= -.81106775E+03 E0= -.81106775E+03 EK= 0.92047E+01 SP= 0.00E+00 SK= 0.00E+00
1057 T= 614. E= -.80141892E+03 F= -.81055143E+03 E0= -.81055143E+03 EK= 0.91325E+01 SP= 0.00E+00 SK= 0.00E+00
1058 T= 582. E= -.80151396E+03 F= -.81015856E+03 E0= -.81015856E+03 EK= 0.86446E+01 SP= 0.00E+00 SK= 0.00E+00
1059 T= 555. E= -.80183246E+03 F= -.81008650E+03 E0= -.81008650E+03 EK= 0.82540E+01 SP= 0.00E+00 SK= 0.00E+00
1060 T= 521. E= -.80186416E+03 F= -.80960219E+03 E0= -.80960219E+03 EK= 0.77380E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784366897570E+03 0.26383E+02 -0.74763E+03 2520 0.181E+02
DAV: 2 -0.815710819681E+03 -0.31344E+02 -0.31325E+02 2940 0.322E+01
DAV: 3 -0.816101943391E+03 -0.39112E+00 -0.39102E+00 2985 0.377E+00
DAV: 4 -0.816113890780E+03 -0.11947E-01 -0.11946E-01 2970 0.598E-01 0.151E+01
DAV: 5 -0.810927893806E+03 0.51860E+01 -0.66021E+00 2970 0.647E+00 0.782E+00
DAV: 6 -0.809899380541E+03 0.10285E+01 -0.71531E+00 2955 0.610E+00 0.240E+00
DAV: 7 -0.809956039683E+03 -0.56659E-01 -0.12989E+00 2940 0.254E+00 0.218E+00
DAV: 8 -0.809959599113E+03 -0.35594E-02 -0.13509E-01 2940 0.782E-01 0.108E+00
DAV: 9 -0.809952699151E+03 0.69000E-02 -0.36460E-02 2955 0.463E-01 0.431E-01
DAV: 10 -0.809952201719E+03 0.49743E-03 -0.97205E-03 3285 0.324E-01 0.190E-01
DAV: 11 -0.809952231364E+03 -0.29645E-04 -0.49534E-03 3000 0.170E-01 0.147E-01
DAV: 12 -0.809952120187E+03 0.11118E-03 -0.56510E-04 2970 0.575E-02 0.907E-02
DAV: 13 -0.809951935582E+03 0.18460E-03 -0.42071E-04 3015 0.748E-02 0.409E-02
DAV: 14 -0.809951849529E+03 0.86053E-04 -0.25879E-04 3405 0.628E-02 0.302E-02
DAV: 15 -0.809951766639E+03 0.82890E-04 -0.20338E-04 3525 0.704E-02 0.192E-02
DAV: 16 -0.809951761919E+03 0.47197E-05 -0.18646E-04 2955 0.348E-02 0.191E-02
DAV: 17 -0.809951748914E+03 0.13005E-04 -0.22113E-05 2190 0.175E-02 0.134E-02
DAV: 18 -0.809951731574E+03 0.17340E-04 -0.16515E-05 2370 0.311E-02 0.577E-03
DAV: 19 -0.809951731400E+03 0.17488E-06 -0.43378E-05 2700 0.176E-02
1061 T= 544. E= -.80186592E+03 F= -.80995173E+03 E0= -.80997014E+03 EK= 0.80858E+01 SP= 0.00E+00 SK= 0.00E+00
1062 T= 547. E= -.80177836E+03 F= -.80991517E+03 E0= -.80991517E+03 EK= 0.81368E+01 SP= 0.00E+00 SK= 0.00E+00
1063 T= 537. E= -.80164041E+03 F= -.80962572E+03 E0= -.80962572E+03 EK= 0.79853E+01 SP= 0.00E+00 SK= 0.00E+00
1064 T= 521. E= -.80213695E+03 F= -.80988363E+03 E0= -.80988363E+03 EK= 0.77467E+01 SP= 0.00E+00 SK= 0.00E+00
1065 T= 509. E= -.80226500E+03 F= -.80982657E+03 E0= -.80982657E+03 EK= 0.75616E+01 SP= 0.00E+00 SK= 0.00E+00
1066 T= 521. E= -.80218164E+03 F= -.80992069E+03 E0= -.80992069E+03 EK= 0.77390E+01 SP= 0.00E+00 SK= 0.00E+00
1067 T= 554. E= -.80220874E+03 F= -.81043865E+03 E0= -.81043865E+03 EK= 0.82299E+01 SP= 0.00E+00 SK= 0.00E+00
1068 T= 593. E= -.80192587E+03 F= -.81074146E+03 E0= -.81074146E+03 EK= 0.88156E+01 SP= 0.00E+00 SK= 0.00E+00
1069 T= 599. E= -.80208662E+03 F= -.81099726E+03 E0= -.81099726E+03 EK= 0.89106E+01 SP= 0.00E+00 SK= 0.00E+00
1070 T= 603. E= -.80214555E+03 F= -.81111113E+03 E0= -.81111113E+03 EK= 0.89656E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786465410119E+03 0.23486E+02 -0.70266E+03 2520 0.175E+02
DAV: 2 -0.815852665639E+03 -0.29387E+02 -0.29368E+02 3000 0.309E+01
DAV: 3 -0.816233748250E+03 -0.38108E+00 -0.38098E+00 2970 0.373E+00
DAV: 4 -0.816245823439E+03 -0.12075E-01 -0.12073E-01 3015 0.596E-01 0.153E+01
DAV: 5 -0.811923825044E+03 0.43220E+01 -0.52599E+00 3000 0.583E+00 0.818E+00
DAV: 6 -0.811048159734E+03 0.87567E+00 -0.64408E+00 2985 0.606E+00 0.222E+00
DAV: 7 -0.811114195392E+03 -0.66036E-01 -0.12765E+00 2955 0.243E+00 0.203E+00
DAV: 8 -0.811113807087E+03 0.38831E-03 -0.11017E-01 2940 0.712E-01 0.104E+00
DAV: 9 -0.811106902709E+03 0.69044E-02 -0.40132E-02 2955 0.450E-01 0.395E-01
DAV: 10 -0.811106595786E+03 0.30692E-03 -0.76594E-03 3195 0.291E-01 0.158E-01
DAV: 11 -0.811106763427E+03 -0.16764E-03 -0.56418E-03 3000 0.186E-01 0.114E-01
DAV: 12 -0.811106643308E+03 0.12012E-03 -0.99898E-04 3000 0.806E-02 0.540E-02
DAV: 13 -0.811106598121E+03 0.45187E-04 -0.18971E-04 3000 0.493E-02 0.296E-02
DAV: 14 -0.811106537666E+03 0.60455E-04 -0.12510E-04 3270 0.688E-02 0.198E-02
DAV: 15 -0.811106546067E+03 -0.84012E-05 -0.21192E-04 2940 0.329E-02 0.163E-02
DAV: 16 -0.811106544716E+03 0.13509E-05 -0.13144E-05 1950 0.793E-03
1071 T= 606. E= -.80209156E+03 F= -.81110654E+03 E0= -.81111143E+03 EK= 0.90150E+01 SP= 0.00E+00 SK= 0.00E+00
1072 T= 601. E= -.80257614E+03 F= -.81150540E+03 E0= -.81150540E+03 EK= 0.89293E+01 SP= 0.00E+00 SK= 0.00E+00
1073 T= 583. E= -.80264897E+03 F= -.81131803E+03 E0= -.81131803E+03 EK= 0.86691E+01 SP= 0.00E+00 SK= 0.00E+00
1074 T= 577. E= -.80256725E+03 F= -.81114782E+03 E0= -.81114782E+03 EK= 0.85806E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.806938818307E+03 0.41677E+01 -0.19687E+03 2520 0.932E+01
DAV: 2 -0.812611267601E+03 -0.56724E+01 -0.56706E+01 3000 0.140E+01
DAV: 3 -0.812685697252E+03 -0.74430E-01 -0.74422E-01 3015 0.160E+00
DAV: 4 -0.812688190196E+03 -0.24929E-02 -0.24928E-02 3000 0.263E-01 0.963E+00
DAV: 5 -0.810967713832E+03 0.17205E+01 -0.22761E+00 2985 0.386E+00 0.515E+00
DAV: 6 -0.810653175717E+03 0.31454E+00 -0.27522E+00 2970 0.397E+00 0.143E+00
DAV: 7 -0.810676137615E+03 -0.22962E-01 -0.54955E-01 2940 0.162E+00 0.144E+00
DAV: 8 -0.810676214126E+03 -0.76511E-04 -0.44721E-02 2955 0.447E-01 0.863E-01
DAV: 9 -0.810674435001E+03 0.17791E-02 -0.22811E-02 2970 0.340E-01 0.435E-01
DAV: 10 -0.810672433609E+03 0.20014E-02 -0.12269E-02 3255 0.269E-01 0.189E-01
DAV: 11 -0.810672292953E+03 0.14066E-03 -0.50467E-03 3120 0.175E-01 0.119E-01
DAV: 12 -0.810672243247E+03 0.49706E-04 -0.11563E-03 2940 0.852E-02 0.563E-02
DAV: 13 -0.810672243334E+03 -0.86657E-07 -0.29667E-04 3000 0.425E-02 0.273E-02
DAV: 14 -0.810672244269E+03 -0.93498E-06 -0.74412E-05 3060 0.254E-02
1075 T= 578. E= -.80207888E+03 F= -.81067224E+03 E0= -.81069129E+03 EK= 0.85934E+01 SP= 0.00E+00 SK= 0.00E+00
1076 T= 568. E= -.80184080E+03 F= -.81028849E+03 E0= -.81028849E+03 EK= 0.84477E+01 SP= 0.00E+00 SK= 0.00E+00
1077 T= 553. E= -.80180736E+03 F= -.81002157E+03 E0= -.81002157E+03 EK= 0.82142E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.808503056873E+03 0.21692E+01 -0.11129E+03 2520 0.701E+01
DAV: 2 -0.811456842774E+03 -0.29538E+01 -0.29530E+01 3000 0.101E+01
DAV: 3 -0.811498550235E+03 -0.41707E-01 -0.41704E-01 2940 0.118E+00
DAV: 4 -0.811500064622E+03 -0.15144E-02 -0.15143E-02 2985 0.200E-01 0.752E+00
DAV: 5 -0.810437941537E+03 0.10621E+01 -0.13851E+00 2985 0.316E+00 0.407E+00
DAV: 6 -0.810219330222E+03 0.21861E+00 -0.14248E+00 2985 0.314E+00 0.144E+00
DAV: 7 -0.810223805000E+03 -0.44748E-02 -0.35041E-01 3000 0.134E+00 0.120E+00
DAV: 8 -0.810219358253E+03 0.44467E-02 -0.46018E-02 2940 0.463E-01 0.770E-01
DAV: 9 -0.810216504539E+03 0.28537E-02 -0.12386E-02 3000 0.282E-01 0.388E-01
DAV: 10 -0.810214545379E+03 0.19592E-02 -0.38276E-03 3195 0.266E-01 0.137E-01
DAV: 11 -0.810214297763E+03 0.24762E-03 -0.37763E-03 3000 0.183E-01 0.820E-02
DAV: 12 -0.810214256242E+03 0.41520E-04 -0.13661E-03 2970 0.918E-02 0.612E-02
DAV: 13 -0.810214219043E+03 0.37199E-04 -0.18200E-04 3000 0.331E-02 0.401E-02
DAV: 14 -0.810214152362E+03 0.66682E-04 -0.14598E-04 3000 0.490E-02 0.204E-02
DAV: 15 -0.810214136428E+03 0.15934E-04 -0.66133E-05 2925 0.386E-02 0.163E-02
DAV: 16 -0.810214138076E+03 -0.16479E-05 -0.91762E-05 2820 0.262E-02
1078 T= 528. E= -.80236083E+03 F= -.81021414E+03 E0= -.81023663E+03 EK= 0.78533E+01 SP= 0.00E+00 SK= 0.00E+00
1079 T= 525. E= -.80270728E+03 F= -.81050578E+03 E0= -.81050578E+03 EK= 0.77985E+01 SP= 0.00E+00 SK= 0.00E+00
1080 T= 570. E= -.80247578E+03 F= -.81094503E+03 E0= -.81094503E+03 EK= 0.84692E+01 SP= 0.00E+00 SK= 0.00E+00
1081 T= 588. E= -.80219750E+03 F= -.81094132E+03 E0= -.81094132E+03 EK= 0.87438E+01 SP= 0.00E+00 SK= 0.00E+00
1082 T= 581. E= -.80256010E+03 F= -.81119658E+03 E0= -.81119658E+03 EK= 0.86365E+01 SP= 0.00E+00 SK= 0.00E+00
1083 T= 543. E= -.80312540E+03 F= -.81118982E+03 E0= -.81118982E+03 EK= 0.80644E+01 SP= 0.00E+00 SK= 0.00E+00
1084 T= 511. E= -.80359374E+03 F= -.81118701E+03 E0= -.81118701E+03 EK= 0.75933E+01 SP= 0.00E+00 SK= 0.00E+00
1085 T= 492. E= -.80400906E+03 F= -.81132348E+03 E0= -.81132348E+03 EK= 0.73144E+01 SP= 0.00E+00 SK= 0.00E+00
1086 T= 477. E= -.80396191E+03 F= -.81105528E+03 E0= -.81105528E+03 EK= 0.70934E+01 SP= 0.00E+00 SK= 0.00E+00
1087 T= 505. E= -.80363151E+03 F= -.81114466E+03 E0= -.81114466E+03 EK= 0.75132E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.793659567728E+03 0.16555E+02 -0.58954E+03 2520 0.160E+02
DAV: 2 -0.816196101570E+03 -0.22537E+02 -0.22523E+02 3000 0.274E+01
DAV: 3 -0.816484602234E+03 -0.28850E+00 -0.28842E+00 2970 0.323E+00
DAV: 4 -0.816493803246E+03 -0.92010E-02 -0.91998E-02 3060 0.517E-01 0.153E+01
DAV: 5 -0.812273590881E+03 0.42202E+01 -0.53219E+00 2940 0.607E+00 0.820E+00
DAV: 6 -0.811411296657E+03 0.86229E+00 -0.61996E+00 3000 0.645E+00 0.240E+00
DAV: 7 -0.811464672980E+03 -0.53376E-01 -0.14584E+00 2955 0.269E+00 0.224E+00
DAV: 8 -0.811453120358E+03 0.11553E-01 -0.12700E-01 3000 0.796E-01 0.124E+00
DAV: 9 -0.811441047265E+03 0.12073E-01 -0.70142E-02 2970 0.689E-01 0.630E-01
DAV: 10 -0.811435430240E+03 0.56170E-02 -0.16124E-02 3135 0.450E-01 0.285E-01
DAV: 11 -0.811433769096E+03 0.16611E-02 -0.11559E-02 3015 0.327E-01 0.144E-01
DAV: 12 -0.811433086745E+03 0.68235E-03 -0.35383E-03 3045 0.184E-01 0.114E-01
DAV: 13 -0.811432161915E+03 0.92483E-03 -0.82330E-04 3150 0.136E-01 0.777E-02
DAV: 14 -0.811431058029E+03 0.11039E-02 -0.13876E-03 3840 0.214E-01 0.772E-02
DAV: 15 -0.811430773678E+03 0.28435E-03 -0.20169E-03 3045 0.137E-01 0.616E-02
DAV: 16 -0.811430680625E+03 0.93053E-04 -0.41851E-04 3015 0.540E-02 0.553E-02
DAV: 17 -0.811430494917E+03 0.18571E-03 -0.10762E-04 3450 0.618E-02 0.406E-02
DAV: 18 -0.811430296773E+03 0.19814E-03 -0.42049E-05 3510 0.100E-01 0.292E-02
DAV: 19 -0.811430297680E+03 -0.90661E-06 -0.33613E-04 3000 0.445E-02 0.220E-02
DAV: 20 -0.811430295795E+03 0.18847E-05 -0.35060E-05 2400 0.136E-02
1088 T= 560. E= -.80310966E+03 F= -.81143030E+03 E0= -.81146296E+03 EK= 0.83206E+01 SP= 0.00E+00 SK= 0.00E+00
1089 T= 595. E= -.80292556E+03 F= -.81176748E+03 E0= -.81176748E+03 EK= 0.88419E+01 SP= 0.00E+00 SK= 0.00E+00
1090 T= 603. E= -.80295568E+03 F= -.81191518E+03 E0= -.81191518E+03 EK= 0.89595E+01 SP= 0.00E+00 SK= 0.00E+00
1091 T= 590. E= -.80324692E+03 F= -.81201610E+03 E0= -.81201610E+03 EK= 0.87692E+01 SP= 0.00E+00 SK= 0.00E+00
1092 T= 572. E= -.80314547E+03 F= -.81164400E+03 E0= -.81164400E+03 EK= 0.84985E+01 SP= 0.00E+00 SK= 0.00E+00
1093 T= 590. E= -.80311211E+03 F= -.81188212E+03 E0= -.81188212E+03 EK= 0.87700E+01 SP= 0.00E+00 SK= 0.00E+00
1094 T= 589. E= -.80267355E+03 F= -.81142606E+03 E0= -.81142606E+03 EK= 0.87525E+01 SP= 0.00E+00 SK= 0.00E+00
1095 T= 572. E= -.80226241E+03 F= -.81076775E+03 E0= -.81076775E+03 EK= 0.85053E+01 SP= 0.00E+00 SK= 0.00E+00
1096 T= 556. E= -.80241924E+03 F= -.81068861E+03 E0= -.81068861E+03 EK= 0.82694E+01 SP= 0.00E+00 SK= 0.00E+00
1097 T= 564. E= -.80231583E+03 F= -.81069737E+03 E0= -.81069737E+03 EK= 0.83815E+01 SP= 0.00E+00 SK= 0.00E+00
1098 T= 522. E= -.80250749E+03 F= -.81026356E+03 E0= -.81026356E+03 EK= 0.77561E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.771842481617E+03 0.39588E+02 -0.90660E+03 2520 0.200E+02
DAV: 2 -0.815948649730E+03 -0.44106E+02 -0.44074E+02 3000 0.380E+01
DAV: 3 -0.816576232836E+03 -0.62758E+00 -0.62739E+00 3030 0.476E+00
DAV: 4 -0.816593489373E+03 -0.17257E-01 -0.17253E-01 3000 0.735E-01 0.163E+01
DAV: 5 -0.811203993831E+03 0.53895E+01 -0.68581E+00 2970 0.676E+00 0.862E+00
DAV: 6 -0.810066757337E+03 0.11372E+01 -0.76459E+00 2985 0.647E+00 0.260E+00
DAV: 7 -0.810123523186E+03 -0.56766E-01 -0.14601E+00 2970 0.281E+00 0.209E+00
DAV: 8 -0.810121539790E+03 0.19834E-02 -0.15405E-01 2955 0.855E-01 0.104E+00
DAV: 9 -0.810114014386E+03 0.75254E-02 -0.35002E-02 3075 0.571E-01 0.529E-01
DAV: 10 -0.810111638438E+03 0.23759E-02 -0.19359E-02 3300 0.382E-01 0.271E-01
DAV: 11 -0.810110978522E+03 0.65992E-03 -0.61082E-03 3090 0.232E-01 0.166E-01
DAV: 12 -0.810110930096E+03 0.48427E-04 -0.27494E-03 2985 0.127E-01 0.102E-01
DAV: 13 -0.810110808276E+03 0.12182E-03 -0.48587E-04 3180 0.638E-02 0.637E-02
DAV: 14 -0.810110739590E+03 0.68686E-04 -0.34531E-04 3075 0.664E-02 0.347E-02
DAV: 15 -0.810110716487E+03 0.23103E-04 -0.18181E-04 3375 0.422E-02 0.224E-02
DAV: 16 -0.810110710269E+03 0.62182E-05 -0.73684E-05 3000 0.241E-02
1099 T= 521. E= -.80237151E+03 F= -.81011071E+03 E0= -.81013723E+03 EK= 0.77392E+01 SP= 0.00E+00 SK= 0.00E+00
1100 T= 547. E= -.80207291E+03 F= -.81020049E+03 E0= -.81020049E+03 EK= 0.81276E+01 SP= 0.00E+00 SK= 0.00E+00
1101 T= 545. E= -.80203807E+03 F= -.81014386E+03 E0= -.81014386E+03 EK= 0.81058E+01 SP= 0.00E+00 SK= 0.00E+00
1102 T= 529. E= -.80220738E+03 F= -.81007106E+03 E0= -.81007106E+03 EK= 0.78637E+01 SP= 0.00E+00 SK= 0.00E+00
1103 T= 534. E= -.80227604E+03 F= -.81021064E+03 E0= -.81021064E+03 EK= 0.79346E+01 SP= 0.00E+00 SK= 0.00E+00
1104 T= 523. E= -.80232282E+03 F= -.81009066E+03 E0= -.81009066E+03 EK= 0.77678E+01 SP= 0.00E+00 SK= 0.00E+00
1105 T= 530. E= -.80228603E+03 F= -.81017144E+03 E0= -.81017144E+03 EK= 0.78854E+01 SP= 0.00E+00 SK= 0.00E+00
1106 T= 559. E= -.80185470E+03 F= -.81015874E+03 E0= -.81015874E+03 EK= 0.83040E+01 SP= 0.00E+00 SK= 0.00E+00
1107 T= 538. E= -.80187656E+03 F= -.80987836E+03 E0= -.80987836E+03 EK= 0.80018E+01 SP= 0.00E+00 SK= 0.00E+00
1108 T= 529. E= -.80201676E+03 F= -.80987697E+03 E0= -.80987697E+03 EK= 0.78602E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787962755815E+03 0.22148E+02 -0.68155E+03 2520 0.173E+02
DAV: 2 -0.815023973279E+03 -0.27061E+02 -0.27045E+02 3000 0.299E+01
DAV: 3 -0.815367557528E+03 -0.34358E+00 -0.34350E+00 2985 0.355E+00
DAV: 4 -0.815378689141E+03 -0.11132E-01 -0.11130E-01 3015 0.566E-01 0.158E+01
DAV: 5 -0.810427985345E+03 0.49507E+01 -0.62448E+00 2970 0.633E+00 0.834E+00
DAV: 6 -0.809442812003E+03 0.98517E+00 -0.71736E+00 2970 0.627E+00 0.250E+00
DAV: 7 -0.809504575807E+03 -0.61764E-01 -0.14655E+00 2940 0.264E+00 0.235E+00
DAV: 8 -0.809497593624E+03 0.69822E-02 -0.12864E-01 3000 0.834E-01 0.147E+00
DAV: 9 -0.809494570978E+03 0.30226E-02 -0.55374E-02 3015 0.571E-01 0.721E-01
DAV: 10 -0.809489217159E+03 0.53538E-02 -0.17877E-02 3135 0.413E-01 0.262E-01
DAV: 11 -0.809489312106E+03 -0.94948E-04 -0.14310E-02 3000 0.312E-01 0.196E-01
DAV: 12 -0.809489270442E+03 0.41664E-04 -0.30428E-03 2955 0.125E-01 0.119E-01
DAV: 13 -0.809489223476E+03 0.46966E-04 -0.57552E-04 2985 0.541E-02 0.689E-02
DAV: 14 -0.809489184745E+03 0.38731E-04 -0.35598E-04 3045 0.528E-02 0.393E-02
DAV: 15 -0.809489169555E+03 0.15191E-04 -0.14711E-04 3255 0.478E-02 0.263E-02
DAV: 16 -0.809489164145E+03 0.54092E-05 -0.13445E-04 3000 0.333E-02 0.148E-02
DAV: 17 -0.809489164444E+03 -0.29824E-06 -0.19456E-05 1875 0.928E-03
1109 T= 485. E= -.80228488E+03 F= -.80948916E+03 E0= -.80952074E+03 EK= 0.72043E+01 SP= 0.00E+00 SK= 0.00E+00
1110 T= 489. E= -.80250906E+03 F= -.80977208E+03 E0= -.80977208E+03 EK= 0.72630E+01 SP= 0.00E+00 SK= 0.00E+00
1111 T= 525. E= -.80242772E+03 F= -.81023312E+03 E0= -.81023312E+03 EK= 0.78054E+01 SP= 0.00E+00 SK= 0.00E+00
1112 T= 535. E= -.80244159E+03 F= -.81039240E+03 E0= -.81039240E+03 EK= 0.79508E+01 SP= 0.00E+00 SK= 0.00E+00
1113 T= 580. E= -.80224925E+03 F= -.81087321E+03 E0= -.81087321E+03 EK= 0.86240E+01 SP= 0.00E+00 SK= 0.00E+00
1114 T= 575. E= -.80249604E+03 F= -.81103874E+03 E0= -.81103874E+03 EK= 0.85427E+01 SP= 0.00E+00 SK= 0.00E+00
1115 T= 533. E= -.80315571E+03 F= -.81108363E+03 E0= -.81108363E+03 EK= 0.79279E+01 SP= 0.00E+00 SK= 0.00E+00
1116 T= 493. E= -.80378713E+03 F= -.81112286E+03 E0= -.81112286E+03 EK= 0.73357E+01 SP= 0.00E+00 SK= 0.00E+00
1117 T= 469. E= -.80375694E+03 F= -.81073150E+03 E0= -.81073150E+03 EK= 0.69746E+01 SP= 0.00E+00 SK= 0.00E+00
1118 T= 494. E= -.80358165E+03 F= -.81091824E+03 E0= -.81091824E+03 EK= 0.73366E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786061036917E+03 0.23428E+02 -0.71130E+03 2520 0.177E+02
DAV: 2 -0.816428555260E+03 -0.30368E+02 -0.30351E+02 3000 0.317E+01
DAV: 3 -0.816815922889E+03 -0.38737E+00 -0.38727E+00 3000 0.376E+00
DAV: 4 -0.816827671312E+03 -0.11748E-01 -0.11747E-01 3000 0.602E-01 0.155E+01
DAV: 5 -0.811788335340E+03 0.50393E+01 -0.67766E+00 2970 0.665E+00 0.803E+00
DAV: 6 -0.810820406196E+03 0.96793E+00 -0.70324E+00 2955 0.622E+00 0.255E+00
DAV: 7 -0.810874314022E+03 -0.53908E-01 -0.13455E+00 2955 0.267E+00 0.225E+00
DAV: 8 -0.810875169023E+03 -0.85500E-03 -0.15098E-01 2970 0.854E-01 0.105E+00
DAV: 9 -0.810866671230E+03 0.84978E-02 -0.39335E-02 2940 0.474E-01 0.423E-01
DAV: 10 -0.810865731663E+03 0.93957E-03 -0.91680E-03 3240 0.322E-01 0.168E-01
DAV: 11 -0.810865895942E+03 -0.16428E-03 -0.63287E-03 3000 0.184E-01 0.128E-01
DAV: 12 -0.810865755964E+03 0.13998E-03 -0.62507E-04 3000 0.609E-02 0.730E-02
DAV: 13 -0.810865645282E+03 0.11068E-03 -0.36463E-04 3045 0.678E-02 0.354E-02
DAV: 14 -0.810865582085E+03 0.63196E-04 -0.18334E-04 3300 0.651E-02 0.275E-02
DAV: 15 -0.810865572747E+03 0.93379E-05 -0.24497E-04 2985 0.433E-02 0.161E-02
DAV: 16 -0.810865568284E+03 0.44628E-05 -0.27221E-05 2130 0.130E-02
1119 T= 538. E= -.80286629E+03 F= -.81086557E+03 E0= -.81088759E+03 EK= 0.79993E+01 SP= 0.00E+00 SK= 0.00E+00
1120 T= 531. E= -.80275882E+03 F= -.81064715E+03 E0= -.81064715E+03 EK= 0.78883E+01 SP= 0.00E+00 SK= 0.00E+00
1121 T= 543. E= -.80293278E+03 F= -.81100654E+03 E0= -.81100654E+03 EK= 0.80738E+01 SP= 0.00E+00 SK= 0.00E+00
1122 T= 551. E= -.80286777E+03 F= -.81105456E+03 E0= -.81105456E+03 EK= 0.81868E+01 SP= 0.00E+00 SK= 0.00E+00
1123 T= 570. E= -.80288265E+03 F= -.81136136E+03 E0= -.81136136E+03 EK= 0.84787E+01 SP= 0.00E+00 SK= 0.00E+00
1124 T= 558. E= -.80343011E+03 F= -.81173040E+03 E0= -.81173040E+03 EK= 0.83003E+01 SP= 0.00E+00 SK= 0.00E+00
1125 T= 556. E= -.80346829E+03 F= -.81172640E+03 E0= -.81172640E+03 EK= 0.82581E+01 SP= 0.00E+00 SK= 0.00E+00
1126 T= 550. E= -.80331833E+03 F= -.81149655E+03 E0= -.81149655E+03 EK= 0.81782E+01 SP= 0.00E+00 SK= 0.00E+00
1127 T= 554. E= -.80302080E+03 F= -.81125743E+03 E0= -.81125743E+03 EK= 0.82366E+01 SP= 0.00E+00 SK= 0.00E+00
1128 T= 567. E= -.80277435E+03 F= -.81119964E+03 E0= -.81119964E+03 EK= 0.84253E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.790160554270E+03 0.20705E+02 -0.64198E+03 2520 0.168E+02
DAV: 2 -0.815884608698E+03 -0.25724E+02 -0.25707E+02 3000 0.296E+01
DAV: 3 -0.816224861554E+03 -0.34025E+00 -0.34016E+00 2985 0.353E+00
DAV: 4 -0.816235573572E+03 -0.10712E-01 -0.10710E-01 3000 0.569E-01 0.150E+01
DAV: 5 -0.811875420936E+03 0.43602E+01 -0.59694E+00 2940 0.631E+00 0.790E+00
DAV: 6 -0.811057349847E+03 0.81807E+00 -0.59227E+00 3000 0.573E+00 0.256E+00
DAV: 7 -0.811111259462E+03 -0.53910E-01 -0.11183E+00 2940 0.244E+00 0.215E+00
DAV: 8 -0.811098740407E+03 0.12519E-01 -0.13369E-01 3150 0.909E-01 0.132E+00
DAV: 9 -0.811095102394E+03 0.36380E-02 -0.36381E-02 3000 0.571E-01 0.628E-01
DAV: 10 -0.811088878423E+03 0.62240E-02 -0.13414E-02 3030 0.432E-01 0.249E-01
DAV: 11 -0.811086143174E+03 0.27352E-02 -0.10232E-02 3435 0.380E-01 0.161E-01
DAV: 12 -0.811085490384E+03 0.65279E-03 -0.43214E-03 2985 0.181E-01 0.137E-01
DAV: 13 -0.811084823850E+03 0.66653E-03 -0.51081E-04 3015 0.796E-02 0.109E-01
DAV: 14 -0.811082088522E+03 0.27353E-02 -0.38458E-04 3990 0.318E-01 0.725E-02
DAV: 15 -0.811080571078E+03 0.15174E-02 -0.40223E-03 3435 0.379E-01 0.860E-02
DAV: 16 -0.811080939854E+03 -0.36878E-03 -0.43238E-03 2880 0.118E-01 0.718E-02
DAV: 17 -0.811080837295E+03 0.10256E-03 -0.12356E-04 3000 0.414E-02 0.439E-02
DAV: 18 -0.811080756822E+03 0.80474E-04 -0.24682E-04 3000 0.492E-02 0.178E-02
DAV: 19 -0.811080754810E+03 0.20114E-05 -0.66184E-05 3000 0.216E-02
1129 T= 577. E= -.80250680E+03 F= -.81108075E+03 E0= -.81109563E+03 EK= 0.85740E+01 SP= 0.00E+00 SK= 0.00E+00
1130 T= 587. E= -.80242874E+03 F= -.81116147E+03 E0= -.81116147E+03 EK= 0.87327E+01 SP= 0.00E+00 SK= 0.00E+00
1131 T= 581. E= -.80262370E+03 F= -.81125836E+03 E0= -.81125836E+03 EK= 0.86347E+01 SP= 0.00E+00 SK= 0.00E+00
1132 T= 557. E= -.80268982E+03 F= -.81097549E+03 E0= -.81097549E+03 EK= 0.82857E+01 SP= 0.00E+00 SK= 0.00E+00
1133 T= 536. E= -.80267855E+03 F= -.81064915E+03 E0= -.81064915E+03 EK= 0.79706E+01 SP= 0.00E+00 SK= 0.00E+00
1134 T= 491. E= -.80327513E+03 F= -.81057854E+03 E0= -.81057854E+03 EK= 0.73034E+01 SP= 0.00E+00 SK= 0.00E+00
1135 T= 483. E= -.80359396E+03 F= -.81077697E+03 E0= -.81077697E+03 EK= 0.71830E+01 SP= 0.00E+00 SK= 0.00E+00
1136 T= 512. E= -.80300099E+03 F= -.81061580E+03 E0= -.81061580E+03 EK= 0.76148E+01 SP= 0.00E+00 SK= 0.00E+00
1137 T= 546. E= -.80259899E+03 F= -.81071221E+03 E0= -.81071221E+03 EK= 0.81132E+01 SP= 0.00E+00 SK= 0.00E+00
1138 T= 579. E= -.80268406E+03 F= -.81129704E+03 E0= -.81129704E+03 EK= 0.86130E+01 SP= 0.00E+00 SK= 0.00E+00
1139 T= 567. E= -.80267378E+03 F= -.81110739E+03 E0= -.81110739E+03 EK= 0.84336E+01 SP= 0.00E+00 SK= 0.00E+00
1140 T= 558. E= -.80304392E+03 F= -.81133803E+03 E0= -.81133803E+03 EK= 0.82941E+01 SP= 0.00E+00 SK= 0.00E+00
1141 T= 541. E= -.80274958E+03 F= -.81078498E+03 E0= -.81078498E+03 EK= 0.80354E+01 SP= 0.00E+00 SK= 0.00E+00
1142 T= 539. E= -.80316272E+03 F= -.81117432E+03 E0= -.81117432E+03 EK= 0.80116E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.773106000600E+03 0.37975E+02 -0.92671E+03 2520 0.201E+02
DAV: 2 -0.815631824874E+03 -0.42526E+02 -0.42498E+02 3000 0.372E+01
DAV: 3 -0.816161901442E+03 -0.53008E+00 -0.52995E+00 2985 0.442E+00
DAV: 4 -0.816177248881E+03 -0.15347E-01 -0.15345E-01 3015 0.685E-01 0.157E+01
DAV: 5 -0.811346806938E+03 0.48304E+01 -0.62914E+00 2955 0.625E+00 0.826E+00
DAV: 6 -0.810372488921E+03 0.97432E+00 -0.64036E+00 2985 0.587E+00 0.255E+00
DAV: 7 -0.810419983529E+03 -0.47495E-01 -0.12309E+00 2970 0.261E+00 0.195E+00
DAV: 8 -0.810419239787E+03 0.74374E-03 -0.17129E-01 2985 0.856E-01 0.112E+00
DAV: 9 -0.810411634363E+03 0.76054E-02 -0.35235E-02 2985 0.584E-01 0.556E-01
DAV: 10 -0.810408308934E+03 0.33254E-02 -0.15858E-02 3000 0.368E-01 0.219E-01
DAV: 11 -0.810408200086E+03 0.10885E-03 -0.81788E-03 3030 0.245E-01 0.145E-01
DAV: 12 -0.810408044119E+03 0.15597E-03 -0.17689E-03 3000 0.989E-02 0.992E-02
DAV: 13 -0.810407916148E+03 0.12797E-03 -0.31858E-04 3000 0.506E-02 0.522E-02
DAV: 14 -0.810407788287E+03 0.12786E-03 -0.18231E-04 3375 0.713E-02 0.228E-02
DAV: 15 -0.810407740675E+03 0.47612E-04 -0.16857E-04 3315 0.534E-02 0.186E-02
DAV: 16 -0.810407742015E+03 -0.13401E-05 -0.13492E-04 2970 0.293E-02 0.157E-02
DAV: 17 -0.810407737325E+03 0.46905E-05 -0.88295E-06 1815 0.865E-03
1143 T= 500. E= -.80297980E+03 F= -.81040774E+03 E0= -.81044786E+03 EK= 0.74279E+01 SP= 0.00E+00 SK= 0.00E+00
1144 T= 461. E= -.80314463E+03 F= -.80999139E+03 E0= -.80999139E+03 EK= 0.68468E+01 SP= 0.00E+00 SK= 0.00E+00
1145 T= 489. E= -.80323374E+03 F= -.81050488E+03 E0= -.81050488E+03 EK= 0.72711E+01 SP= 0.00E+00 SK= 0.00E+00
1146 T= 511. E= -.80262816E+03 F= -.81022406E+03 E0= -.81022406E+03 EK= 0.75959E+01 SP= 0.00E+00 SK= 0.00E+00
1147 T= 563. E= -.80267597E+03 F= -.81104364E+03 E0= -.81104364E+03 EK= 0.83677E+01 SP= 0.00E+00 SK= 0.00E+00
1148 T= 564. E= -.80266411E+03 F= -.81104325E+03 E0= -.81104325E+03 EK= 0.83791E+01 SP= 0.00E+00 SK= 0.00E+00
1149 T= 533. E= -.80266453E+03 F= -.81058291E+03 E0= -.81058291E+03 EK= 0.79184E+01 SP= 0.00E+00 SK= 0.00E+00
1150 T= 524. E= -.80289201E+03 F= -.81067847E+03 E0= -.81067847E+03 EK= 0.77865E+01 SP= 0.00E+00 SK= 0.00E+00
1151 T= 489. E= -.80291230E+03 F= -.81017683E+03 E0= -.81017683E+03 EK= 0.72645E+01 SP= 0.00E+00 SK= 0.00E+00
1152 T= 512. E= -.80326036E+03 F= -.81087558E+03 E0= -.81087558E+03 EK= 0.76152E+01 SP= 0.00E+00 SK= 0.00E+00
1153 T= 520. E= -.80342770E+03 F= -.81115711E+03 E0= -.81115711E+03 EK= 0.77294E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.792147177340E+03 0.18261E+02 -0.60110E+03 2520 0.163E+02
DAV: 2 -0.815182620951E+03 -0.23035E+02 -0.23024E+02 3000 0.277E+01
DAV: 3 -0.815466136396E+03 -0.28352E+00 -0.28346E+00 3000 0.321E+00
DAV: 4 -0.815474899336E+03 -0.87629E-02 -0.87619E-02 3000 0.514E-01 0.148E+01
DAV: 5 -0.811579771170E+03 0.38951E+01 -0.51592E+00 2910 0.560E+00 0.780E+00
DAV: 6 -0.810839553738E+03 0.74022E+00 -0.52186E+00 3000 0.543E+00 0.247E+00
DAV: 7 -0.810850920597E+03 -0.11367E-01 -0.10127E+00 3030 0.230E+00 0.215E+00
DAV: 8 -0.810844983410E+03 0.59372E-02 -0.16163E-01 2955 0.980E-01 0.110E+00
DAV: 9 -0.810847501250E+03 -0.25178E-02 -0.44459E-02 3510 0.703E-01 0.760E-01
DAV: 10 -0.810838760753E+03 0.87405E-02 -0.12832E-02 3285 0.441E-01 0.261E-01
DAV: 11 -0.810838413696E+03 0.34706E-03 -0.86757E-03 3000 0.265E-01 0.197E-01
DAV: 12 -0.810838062700E+03 0.35100E-03 -0.32281E-03 3045 0.153E-01 0.132E-01
DAV: 13 -0.810838028165E+03 0.34536E-04 -0.65162E-04 3000 0.579E-02 0.829E-02
DAV: 14 -0.810837925604E+03 0.10256E-03 -0.21141E-04 3285 0.655E-02 0.511E-02
DAV: 15 -0.810837833179E+03 0.92425E-04 -0.17040E-04 3420 0.594E-02 0.250E-02
DAV: 16 -0.810837820407E+03 0.12772E-04 -0.15143E-04 3000 0.356E-02 0.174E-02
DAV: 17 -0.810837816488E+03 0.39189E-05 -0.17773E-05 2055 0.119E-02
1154 T= 528. E= -.80298705E+03 F= -.81083782E+03 E0= -.81086378E+03 EK= 0.78508E+01 SP= 0.00E+00 SK= 0.00E+00
1155 T= 592. E= -.80240914E+03 F= -.81121474E+03 E0= -.81121474E+03 EK= 0.88056E+01 SP= 0.00E+00 SK= 0.00E+00
1156 T= 617. E= -.80182957E+03 F= -.81100244E+03 E0= -.81100244E+03 EK= 0.91729E+01 SP= 0.00E+00 SK= 0.00E+00
1157 T= 592. E= -.80156992E+03 F= -.81037524E+03 E0= -.81037524E+03 EK= 0.88053E+01 SP= 0.00E+00 SK= 0.00E+00
1158 T= 588. E= -.80196792E+03 F= -.81071454E+03 E0= -.81071454E+03 EK= 0.87466E+01 SP= 0.00E+00 SK= 0.00E+00
1159 T= 575. E= -.80215179E+03 F= -.81069926E+03 E0= -.81069926E+03 EK= 0.85475E+01 SP= 0.00E+00 SK= 0.00E+00
1160 T= 565. E= -.80276528E+03 F= -.81115825E+03 E0= -.81115825E+03 EK= 0.83930E+01 SP= 0.00E+00 SK= 0.00E+00
1161 T= 546. E= -.80320918E+03 F= -.81132389E+03 E0= -.81132389E+03 EK= 0.81147E+01 SP= 0.00E+00 SK= 0.00E+00
1162 T= 534. E= -.80324287E+03 F= -.81117823E+03 E0= -.81117823E+03 EK= 0.79354E+01 SP= 0.00E+00 SK= 0.00E+00
1163 T= 536. E= -.80346921E+03 F= -.81143076E+03 E0= -.81143076E+03 EK= 0.79615E+01 SP= 0.00E+00 SK= 0.00E+00
1164 T= 510. E= -.80356309E+03 F= -.81113830E+03 E0= -.81113830E+03 EK= 0.75752E+01 SP= 0.00E+00 SK= 0.00E+00
1165 T= 518. E= -.80341049E+03 F= -.81111503E+03 E0= -.81111503E+03 EK= 0.77045E+01 SP= 0.00E+00 SK= 0.00E+00
1166 T= 555. E= -.80330805E+03 F= -.81155611E+03 E0= -.81155611E+03 EK= 0.82481E+01 SP= 0.00E+00 SK= 0.00E+00
1167 T= 547. E= -.80334276E+03 F= -.81148034E+03 E0= -.81148034E+03 EK= 0.81376E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779986548614E+03 0.30851E+02 -0.83787E+03 2520 0.192E+02
DAV: 2 -0.816738462156E+03 -0.36752E+02 -0.36729E+02 3000 0.348E+01
DAV: 3 -0.817205676200E+03 -0.46721E+00 -0.46709E+00 3000 0.412E+00
DAV: 4 -0.817219271309E+03 -0.13595E-01 -0.13593E-01 3000 0.651E-01 0.149E+01
DAV: 5 -0.812469748066E+03 0.47495E+01 -0.63775E+00 3015 0.663E+00 0.765E+00
DAV: 6 -0.811538379860E+03 0.93137E+00 -0.65533E+00 3000 0.611E+00 0.253E+00
DAV: 7 -0.811573476630E+03 -0.35097E-01 -0.12111E+00 2955 0.254E+00 0.204E+00
DAV: 8 -0.811570604882E+03 0.28717E-02 -0.15550E-01 2985 0.829E-01 0.899E-01
DAV: 9 -0.811564471855E+03 0.61330E-02 -0.22300E-02 3000 0.423E-01 0.386E-01
DAV: 10 -0.811562748686E+03 0.17232E-02 -0.77463E-03 3315 0.354E-01 0.127E-01
DAV: 11 -0.811562794500E+03 -0.45814E-04 -0.54895E-03 3000 0.187E-01 0.118E-01
DAV: 12 -0.811562686071E+03 0.10843E-03 -0.43502E-04 3000 0.473E-02 0.891E-02
DAV: 13 -0.811562445394E+03 0.24068E-03 -0.38737E-04 3000 0.792E-02 0.353E-02
DAV: 14 -0.811562350722E+03 0.94672E-04 -0.31823E-04 3135 0.804E-02 0.468E-02
DAV: 15 -0.811562344946E+03 0.57764E-05 -0.42379E-04 2955 0.562E-02 0.212E-02
DAV: 16 -0.811562340392E+03 0.45536E-05 -0.66056E-05 2895 0.200E-02
1168 T= 533. E= -.80363613E+03 F= -.81156234E+03 E0= -.81156670E+03 EK= 0.79262E+01 SP= 0.00E+00 SK= 0.00E+00
1169 T= 545. E= -.80338204E+03 F= -.81148174E+03 E0= -.81148174E+03 EK= 0.80997E+01 SP= 0.00E+00 SK= 0.00E+00
1170 T= 578. E= -.80292359E+03 F= -.81151702E+03 E0= -.81151702E+03 EK= 0.85934E+01 SP= 0.00E+00 SK= 0.00E+00
1171 T= 571. E= -.80345414E+03 F= -.81193855E+03 E0= -.81193855E+03 EK= 0.84844E+01 SP= 0.00E+00 SK= 0.00E+00
1172 T= 517. E= -.80398055E+03 F= -.81166411E+03 E0= -.81166411E+03 EK= 0.76836E+01 SP= 0.00E+00 SK= 0.00E+00
1173 T= 500. E= -.80382930E+03 F= -.81125475E+03 E0= -.81125475E+03 EK= 0.74255E+01 SP= 0.00E+00 SK= 0.00E+00
1174 T= 526. E= -.80368575E+03 F= -.81150095E+03 E0= -.81150095E+03 EK= 0.78152E+01 SP= 0.00E+00 SK= 0.00E+00
1175 T= 524. E= -.80365768E+03 F= -.81144185E+03 E0= -.81144185E+03 EK= 0.77842E+01 SP= 0.00E+00 SK= 0.00E+00
1176 T= 516. E= -.80368480E+03 F= -.81135765E+03 E0= -.81135765E+03 EK= 0.76729E+01 SP= 0.00E+00 SK= 0.00E+00
1177 T= 506. E= -.80398609E+03 F= -.81151001E+03 E0= -.81151001E+03 EK= 0.75239E+01 SP= 0.00E+00 SK= 0.00E+00
1178 T= 463. E= -.80404913E+03 F= -.81092645E+03 E0= -.81092645E+03 EK= 0.68773E+01 SP= 0.00E+00 SK= 0.00E+00
1179 T= 471. E= -.80401655E+03 F= -.81101236E+03 E0= -.81101236E+03 EK= 0.69958E+01 SP= 0.00E+00 SK= 0.00E+00
1180 T= 544. E= -.80332796E+03 F= -.81141907E+03 E0= -.81141907E+03 EK= 0.80911E+01 SP= 0.00E+00 SK= 0.00E+00
1181 T= 539. E= -.80326922E+03 F= -.81128500E+03 E0= -.81128500E+03 EK= 0.80158E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.783260150391E+03 0.28302E+02 -0.76500E+03 2520 0.182E+02
DAV: 2 -0.816019797300E+03 -0.32760E+02 -0.32740E+02 3045 0.329E+01
DAV: 3 -0.816418585957E+03 -0.39879E+00 -0.39871E+00 2970 0.380E+00
DAV: 4 -0.816429780219E+03 -0.11194E-01 -0.11193E-01 3030 0.596E-01 0.150E+01
DAV: 5 -0.812124704661E+03 0.43051E+01 -0.61145E+00 2940 0.623E+00 0.773E+00
DAV: 6 -0.811327357491E+03 0.79735E+00 -0.53243E+00 2970 0.541E+00 0.254E+00
DAV: 7 -0.811368687799E+03 -0.41330E-01 -0.97079E-01 3000 0.244E+00 0.219E+00
DAV: 8 -0.811363497618E+03 0.51902E-02 -0.14140E-01 3210 0.100E+00 0.142E+00
DAV: 9 -0.811354111267E+03 0.93864E-02 -0.51236E-02 3060 0.593E-01 0.673E-01
DAV: 10 -0.811349344898E+03 0.47664E-02 -0.18088E-02 3000 0.475E-01 0.231E-01
DAV: 11 -0.811349056309E+03 0.28859E-03 -0.13506E-02 3090 0.295E-01 0.165E-01
DAV: 12 -0.811348886003E+03 0.17031E-03 -0.22043E-03 3000 0.984E-02 0.111E-01
DAV: 13 -0.811348740325E+03 0.14568E-03 -0.26780E-04 3000 0.385E-02 0.646E-02
DAV: 14 -0.811348582529E+03 0.15780E-03 -0.31909E-04 3000 0.712E-02 0.223E-02
DAV: 15 -0.811348559733E+03 0.22796E-04 -0.18705E-04 3285 0.457E-02 0.208E-02
DAV: 16 -0.811348561276E+03 -0.15431E-05 -0.97316E-05 3000 0.240E-02
1182 T= 514. E= -.80371115E+03 F= -.81134856E+03 E0= -.81138794E+03 EK= 0.76374E+01 SP= 0.00E+00 SK= 0.00E+00
1183 T= 486. E= -.80350889E+03 F= -.81073425E+03 E0= -.81073425E+03 EK= 0.72254E+01 SP= 0.00E+00 SK= 0.00E+00
1184 T= 484. E= -.80342607E+03 F= -.81061818E+03 E0= -.81061818E+03 EK= 0.71921E+01 SP= 0.00E+00 SK= 0.00E+00
1185 T= 510. E= -.80377987E+03 F= -.81135697E+03 E0= -.81135697E+03 EK= 0.75771E+01 SP= 0.00E+00 SK= 0.00E+00
1186 T= 517. E= -.80404619E+03 F= -.81172516E+03 E0= -.81172516E+03 EK= 0.76790E+01 SP= 0.00E+00 SK= 0.00E+00
1187 T= 530. E= -.80406648E+03 F= -.81194284E+03 E0= -.81194284E+03 EK= 0.78764E+01 SP= 0.00E+00 SK= 0.00E+00
1188 T= 521. E= -.80403920E+03 F= -.81177920E+03 E0= -.81177920E+03 EK= 0.77400E+01 SP= 0.00E+00 SK= 0.00E+00
1189 T= 490. E= -.80421796E+03 F= -.81150212E+03 E0= -.81150212E+03 EK= 0.72842E+01 SP= 0.00E+00 SK= 0.00E+00
1190 T= 489. E= -.80386233E+03 F= -.81113075E+03 E0= -.81113075E+03 EK= 0.72684E+01 SP= 0.00E+00 SK= 0.00E+00
1191 T= 520. E= -.80349822E+03 F= -.81122785E+03 E0= -.81122785E+03 EK= 0.77296E+01 SP= 0.00E+00 SK= 0.00E+00
1192 T= 542. E= -.80292693E+03 F= -.81098143E+03 E0= -.81098143E+03 EK= 0.80545E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788692733057E+03 0.22656E+02 -0.69051E+03 2520 0.174E+02
DAV: 2 -0.816710120690E+03 -0.28017E+02 -0.28001E+02 2985 0.304E+01
DAV: 3 -0.817055990231E+03 -0.34587E+00 -0.34579E+00 3000 0.356E+00
DAV: 4 -0.817066536637E+03 -0.10546E-01 -0.10545E-01 2985 0.563E-01 0.153E+01
DAV: 5 -0.812398956758E+03 0.46676E+01 -0.58796E+00 2970 0.611E+00 0.809E+00
DAV: 6 -0.811411304162E+03 0.98765E+00 -0.66026E+00 2970 0.609E+00 0.259E+00
DAV: 7 -0.811459943955E+03 -0.48640E-01 -0.12884E+00 2970 0.261E+00 0.242E+00
DAV: 8 -0.811443169449E+03 0.16775E-01 -0.13878E-01 3030 0.942E-01 0.158E+00
DAV: 9 -0.811434282803E+03 0.88866E-02 -0.90412E-02 3255 0.754E-01 0.821E-01
DAV: 10 -0.811424953545E+03 0.93293E-02 -0.27670E-02 3225 0.556E-01 0.361E-01
DAV: 11 -0.811423893452E+03 0.10601E-02 -0.18205E-02 3045 0.384E-01 0.242E-01
DAV: 12 -0.811423234606E+03 0.65885E-03 -0.37087E-03 3090 0.180E-01 0.131E-01
DAV: 13 -0.811422970573E+03 0.26403E-03 -0.84940E-04 3045 0.792E-02 0.823E-02
DAV: 14 -0.811422686281E+03 0.28429E-03 -0.30568E-04 3270 0.765E-02 0.419E-02
DAV: 15 -0.811422470834E+03 0.21545E-03 -0.30039E-04 3150 0.100E-01 0.332E-02
DAV: 16 -0.811422448061E+03 0.22772E-04 -0.51166E-04 3105 0.708E-02 0.220E-02
DAV: 17 -0.811422447347E+03 0.71364E-06 -0.11264E-04 3030 0.246E-02 0.214E-02
DAV: 18 -0.811422441362E+03 0.59856E-05 -0.69483E-06 1965 0.117E-02
1193 T= 578. E= -.80282705E+03 F= -.81142244E+03 E0= -.81144470E+03 EK= 0.85954E+01 SP= 0.00E+00 SK= 0.00E+00
1194 T= 575. E= -.80274069E+03 F= -.81128711E+03 E0= -.81128711E+03 EK= 0.85464E+01 SP= 0.00E+00 SK= 0.00E+00
1195 T= 610. E= -.80240920E+03 F= -.81147067E+03 E0= -.81147067E+03 EK= 0.90615E+01 SP= 0.00E+00 SK= 0.00E+00
1196 T= 640. E= -.80183917E+03 F= -.81135970E+03 E0= -.81135970E+03 EK= 0.95205E+01 SP= 0.00E+00 SK= 0.00E+00
1197 T= 609. E= -.80105306E+03 F= -.81010963E+03 E0= -.81010963E+03 EK= 0.90566E+01 SP= 0.00E+00 SK= 0.00E+00
1198 T= 639. E= -.80104500E+03 F= -.81053691E+03 E0= -.81053691E+03 EK= 0.94919E+01 SP= 0.00E+00 SK= 0.00E+00
1199 T= 553. E= -.80069896E+03 F= -.80891264E+03 E0= -.80891264E+03 EK= 0.82137E+01 SP= 0.00E+00 SK= 0.00E+00
1200 T= 559. E= -.80145250E+03 F= -.80976679E+03 E0= -.80976679E+03 EK= 0.83143E+01 SP= 0.00E+00 SK= 0.00E+00
1201 T= 553. E= -.80188388E+03 F= -.81010534E+03 E0= -.81010534E+03 EK= 0.82215E+01 SP= 0.00E+00 SK= 0.00E+00
1202 T= 565. E= -.80188356E+03 F= -.81028125E+03 E0= -.81028125E+03 EK= 0.83977E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787721988130E+03 0.23700E+02 -0.66804E+03 2520 0.170E+02
DAV: 2 -0.815778412760E+03 -0.28056E+02 -0.28035E+02 3000 0.306E+01
DAV: 3 -0.816148925584E+03 -0.37051E+00 -0.37042E+00 2955 0.366E+00
DAV: 4 -0.816160433042E+03 -0.11507E-01 -0.11506E-01 3000 0.587E-01 0.153E+01
DAV: 5 -0.811672340137E+03 0.44881E+01 -0.53838E+00 3030 0.625E+00 0.822E+00
DAV: 6 -0.810717289854E+03 0.95505E+00 -0.67599E+00 2955 0.651E+00 0.240E+00
DAV: 7 -0.810762095650E+03 -0.44806E-01 -0.14541E+00 2940 0.277E+00 0.211E+00
DAV: 8 -0.810755777050E+03 0.63186E-02 -0.14640E-01 3000 0.804E-01 0.111E+00
DAV: 9 -0.810744803947E+03 0.10973E-01 -0.39924E-02 2985 0.466E-01 0.500E-01
DAV: 10 -0.810740564849E+03 0.42391E-02 -0.10864E-02 3195 0.431E-01 0.211E-01
DAV: 11 -0.810740358145E+03 0.20670E-03 -0.15471E-02 3000 0.337E-01 0.164E-01
DAV: 12 -0.810739924519E+03 0.43363E-03 -0.32338E-03 3000 0.149E-01 0.792E-02
DAV: 13 -0.810739763804E+03 0.16072E-03 -0.44922E-04 3000 0.656E-02 0.513E-02
DAV: 14 -0.810739539722E+03 0.22408E-03 -0.41000E-04 3480 0.112E-01 0.312E-02
DAV: 15 -0.810739541547E+03 -0.18251E-05 -0.48487E-04 2985 0.523E-02 0.191E-02
DAV: 16 -0.810739540060E+03 0.14871E-05 -0.71812E-05 2955 0.209E-02
1203 T= 583. E= -.80207661E+03 F= -.81073954E+03 E0= -.81074701E+03 EK= 0.86629E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.809803809633E+03 0.93573E+00 -0.17021E+02 2535 0.272E+01 0.473E+00
DAV: 2 -0.810103922510E+03 -0.30011E+00 -0.47527E+00 2970 0.416E+00 0.230E+00
DAV: 3 -0.810024196107E+03 0.79726E-01 -0.22693E-01 3000 0.108E+00 0.128E+00
DAV: 4 -0.810005848042E+03 0.18348E-01 -0.99030E-02 2955 0.745E-01 0.432E-01
DAV: 5 -0.810005336958E+03 0.51108E-03 -0.17216E-02 3285 0.365E-01 0.250E-01
DAV: 6 -0.810005387077E+03 -0.50118E-04 -0.47723E-03 2970 0.166E-01 0.146E-01
DAV: 7 -0.810005139937E+03 0.24714E-03 -0.58365E-04 3150 0.760E-02 0.896E-02
DAV: 8 -0.810005048396E+03 0.91541E-04 -0.38944E-04 3000 0.581E-02 0.317E-02
DAV: 9 -0.810005019988E+03 0.28407E-04 -0.94702E-05 3195 0.375E-02 0.186E-02
DAV: 10 -0.810005013517E+03 0.64711E-05 -0.70885E-05 2955 0.238E-02
1204 T= 555. E= -.80175625E+03 F= -.81000501E+03 E0= -.81000915E+03 EK= 0.82488E+01 SP= 0.00E+00 SK= 0.00E+00
1205 T= 579. E= -.80169263E+03 F= -.81029287E+03 E0= -.81029287E+03 EK= 0.86002E+01 SP= 0.00E+00 SK= 0.00E+00
1206 T= 577. E= -.80140306E+03 F= -.80997799E+03 E0= -.80997799E+03 EK= 0.85749E+01 SP= 0.00E+00 SK= 0.00E+00
1207 T= 576. E= -.80127604E+03 F= -.80983471E+03 E0= -.80983471E+03 EK= 0.85587E+01 SP= 0.00E+00 SK= 0.00E+00
1208 T= 595. E= -.80157409E+03 F= -.81041868E+03 E0= -.81041868E+03 EK= 0.88446E+01 SP= 0.00E+00 SK= 0.00E+00
1209 T= 606. E= -.80161262E+03 F= -.81061784E+03 E0= -.81061784E+03 EK= 0.90052E+01 SP= 0.00E+00 SK= 0.00E+00
1210 T= 621. E= -.80159110E+03 F= -.81082657E+03 E0= -.81082657E+03 EK= 0.92355E+01 SP= 0.00E+00 SK= 0.00E+00
1211 T= 607. E= -.80165489E+03 F= -.81067985E+03 E0= -.81067985E+03 EK= 0.90250E+01 SP= 0.00E+00 SK= 0.00E+00
1212 T= 604. E= -.80196794E+03 F= -.81094302E+03 E0= -.81094302E+03 EK= 0.89751E+01 SP= 0.00E+00 SK= 0.00E+00
1213 T= 579. E= -.80190809E+03 F= -.81051805E+03 E0= -.81051805E+03 EK= 0.86100E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.785897093994E+03 0.24108E+02 -0.70752E+03 2520 0.176E+02
DAV: 2 -0.815181764853E+03 -0.29285E+02 -0.29268E+02 3000 0.311E+01
DAV: 3 -0.815549796651E+03 -0.36803E+00 -0.36795E+00 2985 0.367E+00
DAV: 4 -0.815561067224E+03 -0.11271E-01 -0.11269E-01 3000 0.584E-01 0.158E+01
DAV: 5 -0.811104628461E+03 0.44564E+01 -0.55447E+00 2985 0.606E+00 0.847E+00
DAV: 6 -0.810182320645E+03 0.92231E+00 -0.62550E+00 2985 0.596E+00 0.251E+00
DAV: 7 -0.810239266420E+03 -0.56946E-01 -0.12944E+00 2940 0.249E+00 0.224E+00
DAV: 8 -0.810227920320E+03 0.11346E-01 -0.13765E-01 3000 0.821E-01 0.141E+00
DAV: 9 -0.810226678223E+03 0.12421E-02 -0.52219E-02 3150 0.532E-01 0.876E-01
DAV: 10 -0.810222891298E+03 0.37869E-02 -0.23133E-02 3540 0.447E-01 0.471E-01
DAV: 11 -0.810219271193E+03 0.36201E-02 -0.11846E-02 3300 0.342E-01 0.228E-01
DAV: 12 -0.810219136885E+03 0.13431E-03 -0.91094E-03 2955 0.242E-01 0.146E-01
DAV: 13 -0.810219008558E+03 0.12833E-03 -0.12473E-03 3030 0.908E-02 0.695E-02
DAV: 14 -0.810218921819E+03 0.86739E-04 -0.41809E-04 3000 0.599E-02 0.413E-02
DAV: 15 -0.810218865116E+03 0.56703E-04 -0.17038E-04 3345 0.646E-02 0.283E-02
DAV: 16 -0.810218852579E+03 0.12537E-04 -0.15010E-04 3060 0.351E-02 0.174E-02
DAV: 17 -0.810218850345E+03 0.22342E-05 -0.44415E-05 2895 0.181E-02
1214 T= 592. E= -.80141297E+03 F= -.81021885E+03 E0= -.81024675E+03 EK= 0.88059E+01 SP= 0.00E+00 SK= 0.00E+00
1215 T= 618. E= -.80161914E+03 F= -.81080565E+03 E0= -.81080565E+03 EK= 0.91865E+01 SP= 0.00E+00 SK= 0.00E+00
1216 T= 602. E= -.80169222E+03 F= -.81064157E+03 E0= -.81064157E+03 EK= 0.89493E+01 SP= 0.00E+00 SK= 0.00E+00
1217 T= 553. E= -.80233530E+03 F= -.81055056E+03 E0= -.81055056E+03 EK= 0.82153E+01 SP= 0.00E+00 SK= 0.00E+00
1218 T= 550. E= -.80246756E+03 F= -.81063918E+03 E0= -.81063918E+03 EK= 0.81716E+01 SP= 0.00E+00 SK= 0.00E+00
1219 T= 557. E= -.80232926E+03 F= -.81060168E+03 E0= -.81060168E+03 EK= 0.82724E+01 SP= 0.00E+00 SK= 0.00E+00
1220 T= 538. E= -.80259759E+03 F= -.81059574E+03 E0= -.81059574E+03 EK= 0.79982E+01 SP= 0.00E+00 SK= 0.00E+00
1221 T= 524. E= -.80340559E+03 F= -.81119000E+03 E0= -.81119000E+03 EK= 0.77844E+01 SP= 0.00E+00 SK= 0.00E+00
1222 T= 528. E= -.80303062E+03 F= -.81087688E+03 E0= -.81087688E+03 EK= 0.78463E+01 SP= 0.00E+00 SK= 0.00E+00
1223 T= 566. E= -.80344461E+03 F= -.81185925E+03 E0= -.81185925E+03 EK= 0.84146E+01 SP= 0.00E+00 SK= 0.00E+00
1224 T= 549. E= -.80373998E+03 F= -.81190174E+03 E0= -.81190174E+03 EK= 0.81618E+01 SP= 0.00E+00 SK= 0.00E+00
1225 T= 556. E= -.80345268E+03 F= -.81172482E+03 E0= -.81172482E+03 EK= 0.82721E+01 SP= 0.00E+00 SK= 0.00E+00
1226 T= 596. E= -.80304017E+03 F= -.81190012E+03 E0= -.81190012E+03 EK= 0.88600E+01 SP= 0.00E+00 SK= 0.00E+00
1227 T= 574. E= -.80296525E+03 F= -.81149945E+03 E0= -.81149945E+03 EK= 0.85342E+01 SP= 0.00E+00 SK= 0.00E+00
1228 T= 519. E= -.80341424E+03 F= -.81112419E+03 E0= -.81112419E+03 EK= 0.77099E+01 SP= 0.00E+00 SK= 0.00E+00
1229 T= 517. E= -.80343571E+03 F= -.81112823E+03 E0= -.81112823E+03 EK= 0.76925E+01 SP= 0.00E+00 SK= 0.00E+00
1230 T= 513. E= -.80312661E+03 F= -.81075215E+03 E0= -.81075215E+03 EK= 0.76255E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.753217653176E+03 0.57001E+02 -0.11669E+04 2520 0.224E+02
DAV: 2 -0.816639562157E+03 -0.63422E+02 -0.63324E+02 2895 0.461E+01
DAV: 3 -0.817550598918E+03 -0.91104E+00 -0.91075E+00 3000 0.576E+00
DAV: 4 -0.817575079225E+03 -0.24480E-01 -0.24477E-01 2955 0.888E-01 0.169E+01
DAV: 5 -0.811617307285E+03 0.59578E+01 -0.80571E+00 3000 0.724E+00 0.883E+00
DAV: 6 -0.810486907875E+03 0.11304E+01 -0.76750E+00 2985 0.620E+00 0.296E+00
DAV: 7 -0.810544010801E+03 -0.57103E-01 -0.15194E+00 2910 0.304E+00 0.208E+00
DAV: 8 -0.810549181390E+03 -0.51706E-02 -0.21641E-01 3060 0.121E+00 0.113E+00
DAV: 9 -0.810545041761E+03 0.41396E-02 -0.37676E-02 3120 0.611E-01 0.669E-01
DAV: 10 -0.810540841854E+03 0.41999E-02 -0.17448E-02 3075 0.361E-01 0.243E-01
DAV: 11 -0.810540610460E+03 0.23139E-03 -0.87849E-03 2955 0.259E-01 0.120E-01
DAV: 12 -0.810540746740E+03 -0.13628E-03 -0.22602E-03 2955 0.104E-01 0.894E-02
DAV: 13 -0.810540719692E+03 0.27048E-04 -0.22138E-04 3000 0.361E-02 0.534E-02
DAV: 14 -0.810540700939E+03 0.18753E-04 -0.29672E-04 3030 0.515E-02 0.236E-02
DAV: 15 -0.810540694193E+03 0.67462E-05 -0.86183E-05 3045 0.274E-02
1231 T= 524. E= -.80274409E+03 F= -.81054069E+03 E0= -.81056414E+03 EK= 0.77966E+01 SP= 0.00E+00 SK= 0.00E+00
1232 T= 534. E= -.80292331E+03 F= -.81085387E+03 E0= -.81085387E+03 EK= 0.79306E+01 SP= 0.00E+00 SK= 0.00E+00
1233 T= 500. E= -.80280231E+03 F= -.81023758E+03 E0= -.81023758E+03 EK= 0.74353E+01 SP= 0.00E+00 SK= 0.00E+00
1234 T= 505. E= -.80334907E+03 F= -.81085223E+03 E0= -.81085223E+03 EK= 0.75032E+01 SP= 0.00E+00 SK= 0.00E+00
1235 T= 492. E= -.80351345E+03 F= -.81082104E+03 E0= -.81082104E+03 EK= 0.73076E+01 SP= 0.00E+00 SK= 0.00E+00
1236 T= 516. E= -.80319921E+03 F= -.81087195E+03 E0= -.81087195E+03 EK= 0.76727E+01 SP= 0.00E+00 SK= 0.00E+00
1237 T= 533. E= -.80332823E+03 F= -.81124849E+03 E0= -.81124849E+03 EK= 0.79203E+01 SP= 0.00E+00 SK= 0.00E+00
1238 T= 500. E= -.80344082E+03 F= -.81087588E+03 E0= -.81087588E+03 EK= 0.74351E+01 SP= 0.00E+00 SK= 0.00E+00
1239 T= 538. E= -.80284367E+03 F= -.81084787E+03 E0= -.81084787E+03 EK= 0.80042E+01 SP= 0.00E+00 SK= 0.00E+00
1240 T= 565. E= -.80254768E+03 F= -.81094296E+03 E0= -.81094296E+03 EK= 0.83953E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791095727432E+03 0.19445E+02 -0.59542E+03 2520 0.162E+02
DAV: 2 -0.814471465109E+03 -0.23376E+02 -0.23362E+02 3000 0.277E+01
DAV: 3 -0.814764013163E+03 -0.29255E+00 -0.29249E+00 3000 0.327E+00
DAV: 4 -0.814773142692E+03 -0.91295E-02 -0.91284E-02 3000 0.517E-01 0.147E+01
DAV: 5 -0.810823641609E+03 0.39495E+01 -0.48653E+00 3015 0.562E+00 0.790E+00
DAV: 6 -0.810002620730E+03 0.82102E+00 -0.60350E+00 2970 0.594E+00 0.218E+00
DAV: 7 -0.810064724018E+03 -0.62103E-01 -0.12587E+00 2955 0.247E+00 0.216E+00
DAV: 8 -0.810061534505E+03 0.31895E-02 -0.93545E-02 2970 0.654E-01 0.135E+00
DAV: 9 -0.810055678360E+03 0.58561E-02 -0.48745E-02 2970 0.521E-01 0.644E-01
DAV: 10 -0.810053469700E+03 0.22087E-02 -0.12147E-02 3165 0.345E-01 0.285E-01
DAV: 11 -0.810052956934E+03 0.51277E-03 -0.11413E-02 2940 0.272E-01 0.145E-01
DAV: 12 -0.810052828042E+03 0.12889E-03 -0.18278E-03 3030 0.115E-01 0.859E-02
DAV: 13 -0.810052743564E+03 0.84478E-04 -0.49031E-04 3015 0.670E-02 0.462E-02
DAV: 14 -0.810052658474E+03 0.85090E-04 -0.15137E-04 3240 0.532E-02 0.327E-02
DAV: 15 -0.810052565446E+03 0.93027E-04 -0.55836E-05 3540 0.746E-02 0.193E-02
DAV: 16 -0.810052556503E+03 0.89439E-05 -0.22105E-04 3000 0.435E-02 0.178E-02
DAV: 17 -0.810052553647E+03 0.28552E-05 -0.43141E-05 2685 0.152E-02
1241 T= 508. E= -.80249424E+03 F= -.81005255E+03 E0= -.81007509E+03 EK= 0.75583E+01 SP= 0.00E+00 SK= 0.00E+00
1242 T= 514. E= -.80289745E+03 F= -.81053094E+03 E0= -.81053094E+03 EK= 0.76335E+01 SP= 0.00E+00 SK= 0.00E+00
1243 T= 519. E= -.80274755E+03 F= -.81046137E+03 E0= -.81046137E+03 EK= 0.77138E+01 SP= 0.00E+00 SK= 0.00E+00
1244 T= 536. E= -.80225524E+03 F= -.81023009E+03 E0= -.81023009E+03 EK= 0.79748E+01 SP= 0.00E+00 SK= 0.00E+00
1245 T= 589. E= -.80230256E+03 F= -.81106319E+03 E0= -.81106319E+03 EK= 0.87606E+01 SP= 0.00E+00 SK= 0.00E+00
1246 T= 562. E= -.80242062E+03 F= -.81077585E+03 E0= -.81077585E+03 EK= 0.83552E+01 SP= 0.00E+00 SK= 0.00E+00
1247 T= 580. E= -.80267469E+03 F= -.81130375E+03 E0= -.81130375E+03 EK= 0.86291E+01 SP= 0.00E+00 SK= 0.00E+00
1248 T= 557. E= -.80288122E+03 F= -.81116623E+03 E0= -.81116623E+03 EK= 0.82850E+01 SP= 0.00E+00 SK= 0.00E+00
1249 T= 519. E= -.80268493E+03 F= -.81040221E+03 E0= -.81040221E+03 EK= 0.77173E+01 SP= 0.00E+00 SK= 0.00E+00
1250 T= 536. E= -.80313110E+03 F= -.81110251E+03 E0= -.81110251E+03 EK= 0.79714E+01 SP= 0.00E+00 SK= 0.00E+00
1251 T= 547. E= -.80314485E+03 F= -.81128165E+03 E0= -.81128165E+03 EK= 0.81368E+01 SP= 0.00E+00 SK= 0.00E+00
1252 T= 594. E= -.80308991E+03 F= -.81191720E+03 E0= -.81191720E+03 EK= 0.88273E+01 SP= 0.00E+00 SK= 0.00E+00
1253 T= 585. E= -.80340063E+03 F= -.81209102E+03 E0= -.81209102E+03 EK= 0.86904E+01 SP= 0.00E+00 SK= 0.00E+00
1254 T= 549. E= -.80361026E+03 F= -.81177632E+03 E0= -.81177632E+03 EK= 0.81661E+01 SP= 0.00E+00 SK= 0.00E+00
1255 T= 548. E= -.80327333E+03 F= -.81141340E+03 E0= -.81141340E+03 EK= 0.81401E+01 SP= 0.00E+00 SK= 0.00E+00
1256 T= 543. E= -.80304926E+03 F= -.81111777E+03 E0= -.81111777E+03 EK= 0.80685E+01 SP= 0.00E+00 SK= 0.00E+00
1257 T= 490. E= -.80318340E+03 F= -.81047203E+03 E0= -.81047203E+03 EK= 0.72886E+01 SP= 0.00E+00 SK= 0.00E+00
1258 T= 471. E= -.80372023E+03 F= -.81072215E+03 E0= -.81072215E+03 EK= 0.70019E+01 SP= 0.00E+00 SK= 0.00E+00
1259 T= 472. E= -.80366412E+03 F= -.81068364E+03 E0= -.81068364E+03 EK= 0.70195E+01 SP= 0.00E+00 SK= 0.00E+00
1260 T= 452. E= -.80379271E+03 F= -.81051269E+03 E0= -.81051269E+03 EK= 0.67200E+01 SP= 0.00E+00 SK= 0.00E+00
1261 T= 468. E= -.80408078E+03 F= -.81103962E+03 E0= -.81103962E+03 EK= 0.69588E+01 SP= 0.00E+00 SK= 0.00E+00
1262 T= 499. E= -.80338983E+03 F= -.81081058E+03 E0= -.81081058E+03 EK= 0.74207E+01 SP= 0.00E+00 SK= 0.00E+00
1263 T= 545. E= -.80302546E+03 F= -.81112394E+03 E0= -.81112394E+03 EK= 0.80985E+01 SP= 0.00E+00 SK= 0.00E+00
1264 T= 576. E= -.80283038E+03 F= -.81138858E+03 E0= -.81138858E+03 EK= 0.85582E+01 SP= 0.00E+00 SK= 0.00E+00
1265 T= 584. E= -.80247809E+03 F= -.81115557E+03 E0= -.81115557E+03 EK= 0.86775E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733687157473E+03 0.76365E+02 -0.14418E+04 2520 0.250E+02
DAV: 2 -0.819049918789E+03 -0.85363E+02 -0.85277E+02 3015 0.528E+01
DAV: 3 -0.820116273934E+03 -0.10664E+01 -0.10661E+01 2985 0.639E+00
DAV: 4 -0.820141129138E+03 -0.24855E-01 -0.24852E-01 3000 0.919E-01 0.188E+01
DAV: 5 -0.812309056248E+03 0.78321E+01 -0.10304E+01 2940 0.807E+00 0.980E+00
DAV: 6 -0.810765611833E+03 0.15434E+01 -0.10095E+01 3000 0.721E+00 0.320E+00
DAV: 7 -0.810839186590E+03 -0.73575E-01 -0.18175E+00 2955 0.307E+00 0.233E+00
DAV: 8 -0.810845024127E+03 -0.58375E-02 -0.21674E-01 2970 0.104E+00 0.103E+00
DAV: 9 -0.810838882444E+03 0.61417E-02 -0.33018E-02 2955 0.476E-01 0.441E-01
DAV: 10 -0.810838714965E+03 0.16748E-03 -0.10365E-02 3075 0.287E-01 0.149E-01
DAV: 11 -0.810838795146E+03 -0.80182E-04 -0.39931E-03 2985 0.158E-01 0.908E-02
DAV: 12 -0.810838762785E+03 0.32361E-04 -0.55381E-04 3000 0.592E-02 0.585E-02
DAV: 13 -0.810838724810E+03 0.37975E-04 -0.10863E-04 3075 0.410E-02 0.280E-02
DAV: 14 -0.810838672736E+03 0.52074E-04 -0.13922E-04 3105 0.560E-02 0.200E-02
DAV: 15 -0.810838652901E+03 0.19835E-04 -0.14115E-04 2940 0.362E-02 0.155E-02
DAV: 16 -0.810838640271E+03 0.12630E-04 -0.27176E-05 2445 0.172E-02 0.126E-02
DAV: 17 -0.810838618704E+03 0.21567E-04 -0.27687E-05 2445 0.249E-02 0.109E-02
DAV: 18 -0.810838594517E+03 0.24188E-04 -0.77244E-05 3120 0.350E-02 0.116E-02
DAV: 19 -0.810838588997E+03 0.55197E-05 -0.65657E-05 2835 0.215E-02
1266 T= 572. E= -.80233193E+03 F= -.81083859E+03 E0= -.81085116E+03 EK= 0.85067E+01 SP= 0.00E+00 SK= 0.00E+00
1267 T= 584. E= -.80271413E+03 F= -.81139482E+03 E0= -.81139482E+03 EK= 0.86807E+01 SP= 0.00E+00 SK= 0.00E+00
1268 T= 562. E= -.80304209E+03 F= -.81139644E+03 E0= -.81139644E+03 EK= 0.83543E+01 SP= 0.00E+00 SK= 0.00E+00
1269 T= 517. E= -.80393301E+03 F= -.81161838E+03 E0= -.81161838E+03 EK= 0.76854E+01 SP= 0.00E+00 SK= 0.00E+00
1270 T= 528. E= -.80416941E+03 F= -.81201318E+03 E0= -.81201318E+03 EK= 0.78438E+01 SP= 0.00E+00 SK= 0.00E+00
1271 T= 532. E= -.80404678E+03 F= -.81194824E+03 E0= -.81194824E+03 EK= 0.79015E+01 SP= 0.00E+00 SK= 0.00E+00
1272 T= 523. E= -.80441503E+03 F= -.81218844E+03 E0= -.81218844E+03 EK= 0.77734E+01 SP= 0.00E+00 SK= 0.00E+00
1273 T= 481. E= -.80501494E+03 F= -.81216625E+03 E0= -.81216625E+03 EK= 0.71513E+01 SP= 0.00E+00 SK= 0.00E+00
1274 T= 467. E= -.80526167E+03 F= -.81219938E+03 E0= -.81219938E+03 EK= 0.69377E+01 SP= 0.00E+00 SK= 0.00E+00
1275 T= 500. E= -.80502846E+03 F= -.81245795E+03 E0= -.81245795E+03 EK= 0.74295E+01 SP= 0.00E+00 SK= 0.00E+00
1276 T= 533. E= -.80466199E+03 F= -.81258881E+03 E0= -.81258881E+03 EK= 0.79268E+01 SP= 0.00E+00 SK= 0.00E+00
1277 T= 534. E= -.80437856E+03 F= -.81231272E+03 E0= -.81231272E+03 EK= 0.79342E+01 SP= 0.00E+00 SK= 0.00E+00
1278 T= 489. E= -.80422013E+03 F= -.81149625E+03 E0= -.81149625E+03 EK= 0.72761E+01 SP= 0.00E+00 SK= 0.00E+00
1279 T= 458. E= -.80433440E+03 F= -.81113771E+03 E0= -.81113771E+03 EK= 0.68033E+01 SP= 0.00E+00 SK= 0.00E+00
1280 T= 473. E= -.80415830E+03 F= -.81118258E+03 E0= -.81118258E+03 EK= 0.70243E+01 SP= 0.00E+00 SK= 0.00E+00
1281 T= 533. E= -.80367217E+03 F= -.81158832E+03 E0= -.81158832E+03 EK= 0.79161E+01 SP= 0.00E+00 SK= 0.00E+00
1282 T= 569. E= -.80324324E+03 F= -.81170049E+03 E0= -.81170049E+03 EK= 0.84573E+01 SP= 0.00E+00 SK= 0.00E+00
1283 T= 563. E= -.80330548E+03 F= -.81168110E+03 E0= -.81168110E+03 EK= 0.83756E+01 SP= 0.00E+00 SK= 0.00E+00
1284 T= 526. E= -.80369615E+03 F= -.81152217E+03 E0= -.81152217E+03 EK= 0.78260E+01 SP= 0.00E+00 SK= 0.00E+00
1285 T= 492. E= -.80384313E+03 F= -.81115222E+03 E0= -.81115222E+03 EK= 0.73091E+01 SP= 0.00E+00 SK= 0.00E+00
1286 T= 497. E= -.80378449E+03 F= -.81116914E+03 E0= -.81116914E+03 EK= 0.73846E+01 SP= 0.00E+00 SK= 0.00E+00
1287 T= 513. E= -.80361524E+03 F= -.81124420E+03 E0= -.81124420E+03 EK= 0.76290E+01 SP= 0.00E+00 SK= 0.00E+00
1288 T= 478. E= -.80352175E+03 F= -.81063342E+03 E0= -.81063342E+03 EK= 0.71117E+01 SP= 0.00E+00 SK= 0.00E+00
1289 T= 494. E= -.80362356E+03 F= -.81096766E+03 E0= -.81096766E+03 EK= 0.73441E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.754710569037E+03 0.56128E+02 -0.11544E+04 2520 0.223E+02
DAV: 2 -0.818181413528E+03 -0.63471E+02 -0.63395E+02 3120 0.459E+01
DAV: 3 -0.818911698505E+03 -0.73028E+00 -0.73014E+00 2985 0.517E+00
DAV: 4 -0.818927499162E+03 -0.15801E-01 -0.15799E-01 3045 0.731E-01 0.186E+01
DAV: 5 -0.811920462968E+03 0.70070E+01 -0.90768E+00 2940 0.759E+00 0.982E+00
DAV: 6 -0.810535775521E+03 0.13847E+01 -0.93499E+00 2985 0.704E+00 0.306E+00
DAV: 7 -0.810605539137E+03 -0.69764E-01 -0.17191E+00 3015 0.300E+00 0.253E+00
DAV: 8 -0.810609320700E+03 -0.37816E-02 -0.25064E-01 2940 0.106E+00 0.143E+00
DAV: 9 -0.810612608605E+03 -0.32879E-02 -0.47289E-02 3045 0.664E-01 0.905E-01
DAV: 10 -0.810607468259E+03 0.51403E-02 -0.18171E-02 3120 0.445E-01 0.472E-01
DAV: 11 -0.810604741150E+03 0.27271E-02 -0.13031E-02 3045 0.331E-01 0.221E-01
DAV: 12 -0.810604600963E+03 0.14019E-03 -0.74687E-03 2940 0.201E-01 0.120E-01
DAV: 13 -0.810604441123E+03 0.15984E-03 -0.82931E-04 3060 0.802E-02 0.762E-02
DAV: 14 -0.810604225205E+03 0.21592E-03 -0.34772E-04 3675 0.918E-02 0.371E-02
DAV: 15 -0.810604080948E+03 0.14426E-03 -0.28054E-04 3660 0.830E-02 0.283E-02
DAV: 16 -0.810603999447E+03 0.81501E-04 -0.15553E-04 3540 0.626E-02 0.174E-02
DAV: 17 -0.810603961438E+03 0.38009E-04 -0.45552E-05 3360 0.441E-02 0.124E-02
DAV: 18 -0.810603950685E+03 0.10753E-04 -0.34635E-05 3000 0.270E-02 0.107E-02
DAV: 19 -0.810603950917E+03 -0.23210E-06 -0.19188E-05 2190 0.104E-02
1290 T= 503. E= -.80313123E+03 F= -.81060395E+03 E0= -.81063555E+03 EK= 0.74727E+01 SP= 0.00E+00 SK= 0.00E+00
1291 T= 520. E= -.80301789E+03 F= -.81075343E+03 E0= -.81075343E+03 EK= 0.77355E+01 SP= 0.00E+00 SK= 0.00E+00
1292 T= 525. E= -.80308870E+03 F= -.81089934E+03 E0= -.81089934E+03 EK= 0.78106E+01 SP= 0.00E+00 SK= 0.00E+00
1293 T= 504. E= -.80298575E+03 F= -.81048437E+03 E0= -.81048437E+03 EK= 0.74986E+01 SP= 0.00E+00 SK= 0.00E+00
1294 T= 471. E= -.80316318E+03 F= -.81015739E+03 E0= -.81015739E+03 EK= 0.69942E+01 SP= 0.00E+00 SK= 0.00E+00
1295 T= 466. E= -.80285833E+03 F= -.80977812E+03 E0= -.80977812E+03 EK= 0.69198E+01 SP= 0.00E+00 SK= 0.00E+00
1296 T= 529. E= -.80251973E+03 F= -.81038366E+03 E0= -.81038366E+03 EK= 0.78639E+01 SP= 0.00E+00 SK= 0.00E+00
1297 T= 548. E= -.80250982E+03 F= -.81065901E+03 E0= -.81065901E+03 EK= 0.81492E+01 SP= 0.00E+00 SK= 0.00E+00
1298 T= 549. E= -.80294403E+03 F= -.81110825E+03 E0= -.81110825E+03 EK= 0.81642E+01 SP= 0.00E+00 SK= 0.00E+00
1299 T= 538. E= -.80318430E+03 F= -.81118000E+03 E0= -.81118000E+03 EK= 0.79957E+01 SP= 0.00E+00 SK= 0.00E+00
1300 T= 520. E= -.80310051E+03 F= -.81083351E+03 E0= -.81083351E+03 EK= 0.77330E+01 SP= 0.00E+00 SK= 0.00E+00
1301 T= 496. E= -.80334393E+03 F= -.81072167E+03 E0= -.81072167E+03 EK= 0.73777E+01 SP= 0.00E+00 SK= 0.00E+00
1302 T= 487. E= -.80365565E+03 F= -.81090056E+03 E0= -.81090056E+03 EK= 0.72449E+01 SP= 0.00E+00 SK= 0.00E+00
1303 T= 497. E= -.80344425E+03 F= -.81082706E+03 E0= -.81082706E+03 EK= 0.73828E+01 SP= 0.00E+00 SK= 0.00E+00
1304 T= 515. E= -.80362550E+03 F= -.81128483E+03 E0= -.81128483E+03 EK= 0.76593E+01 SP= 0.00E+00 SK= 0.00E+00
1305 T= 486. E= -.80380466E+03 F= -.81103375E+03 E0= -.81103375E+03 EK= 0.72291E+01 SP= 0.00E+00 SK= 0.00E+00
1306 T= 489. E= -.80376175E+03 F= -.81103201E+03 E0= -.81103201E+03 EK= 0.72703E+01 SP= 0.00E+00 SK= 0.00E+00
1307 T= 515. E= -.80363834E+03 F= -.81129251E+03 E0= -.81129251E+03 EK= 0.76542E+01 SP= 0.00E+00 SK= 0.00E+00
1308 T= 473. E= -.80337014E+03 F= -.81040084E+03 E0= -.81040084E+03 EK= 0.70307E+01 SP= 0.00E+00 SK= 0.00E+00
1309 T= 493. E= -.80398157E+03 F= -.81130455E+03 E0= -.81130455E+03 EK= 0.73230E+01 SP= 0.00E+00 SK= 0.00E+00
1310 T= 495. E= -.80389102E+03 F= -.81125454E+03 E0= -.81125454E+03 EK= 0.73635E+01 SP= 0.00E+00 SK= 0.00E+00
1311 T= 503. E= -.80384834E+03 F= -.81132963E+03 E0= -.81132963E+03 EK= 0.74813E+01 SP= 0.00E+00 SK= 0.00E+00
1312 T= 539. E= -.80390523E+03 F= -.81191174E+03 E0= -.81191174E+03 EK= 0.80065E+01 SP= 0.00E+00 SK= 0.00E+00
1313 T= 520. E= -.80340902E+03 F= -.81113145E+03 E0= -.81113145E+03 EK= 0.77224E+01 SP= 0.00E+00 SK= 0.00E+00
1314 T= 495. E= -.80414686E+03 F= -.81150155E+03 E0= -.81150155E+03 EK= 0.73547E+01 SP= 0.00E+00 SK= 0.00E+00
1315 T= 455. E= -.80447006E+03 F= -.81123744E+03 E0= -.81123744E+03 EK= 0.67674E+01 SP= 0.00E+00 SK= 0.00E+00
1316 T= 472. E= -.80436044E+03 F= -.81137333E+03 E0= -.81137333E+03 EK= 0.70129E+01 SP= 0.00E+00 SK= 0.00E+00
1317 T= 504. E= -.80387923E+03 F= -.81136402E+03 E0= -.81136402E+03 EK= 0.74848E+01 SP= 0.00E+00 SK= 0.00E+00
1318 T= 469. E= -.80387193E+03 F= -.81084898E+03 E0= -.81084898E+03 EK= 0.69770E+01 SP= 0.00E+00 SK= 0.00E+00
1319 T= 454. E= -.80392078E+03 F= -.81067186E+03 E0= -.81067186E+03 EK= 0.67511E+01 SP= 0.00E+00 SK= 0.00E+00
1320 T= 462. E= -.80369408E+03 F= -.81055918E+03 E0= -.81055918E+03 EK= 0.68651E+01 SP= 0.00E+00 SK= 0.00E+00
1321 T= 501. E= -.80358406E+03 F= -.81103456E+03 E0= -.81103456E+03 EK= 0.74505E+01 SP= 0.00E+00 SK= 0.00E+00
1322 T= 551. E= -.80340322E+03 F= -.81159290E+03 E0= -.81159290E+03 EK= 0.81897E+01 SP= 0.00E+00 SK= 0.00E+00
1323 T= 583. E= -.80323012E+03 F= -.81189185E+03 E0= -.81189185E+03 EK= 0.86617E+01 SP= 0.00E+00 SK= 0.00E+00
1324 T= 614. E= -.80260804E+03 F= -.81173521E+03 E0= -.81173521E+03 EK= 0.91272E+01 SP= 0.00E+00 SK= 0.00E+00
1325 T= 602. E= -.80237635E+03 F= -.81132576E+03 E0= -.81132576E+03 EK= 0.89494E+01 SP= 0.00E+00 SK= 0.00E+00
1326 T= 594. E= -.80222018E+03 F= -.81105016E+03 E0= -.81105016E+03 EK= 0.88300E+01 SP= 0.00E+00 SK= 0.00E+00
1327 T= 603. E= -.80185381E+03 F= -.81081307E+03 E0= -.81081307E+03 EK= 0.89593E+01 SP= 0.00E+00 SK= 0.00E+00
1328 T= 623. E= -.80157784E+03 F= -.81083923E+03 E0= -.81083923E+03 EK= 0.92614E+01 SP= 0.00E+00 SK= 0.00E+00
1329 T= 630. E= -.80129181E+03 F= -.81065191E+03 E0= -.81065191E+03 EK= 0.93601E+01 SP= 0.00E+00 SK= 0.00E+00
1330 T= 599. E= -.80129005E+03 F= -.81019377E+03 E0= -.81019377E+03 EK= 0.89037E+01 SP= 0.00E+00 SK= 0.00E+00
1331 T= 575. E= -.80120438E+03 F= -.80974481E+03 E0= -.80974481E+03 EK= 0.85404E+01 SP= 0.00E+00 SK= 0.00E+00
1332 T= 554. E= -.80172187E+03 F= -.80996216E+03 E0= -.80996216E+03 EK= 0.82403E+01 SP= 0.00E+00 SK= 0.00E+00
1333 T= 518. E= -.80157369E+03 F= -.80927460E+03 E0= -.80927460E+03 EK= 0.77009E+01 SP= 0.00E+00 SK= 0.00E+00
1334 T= 561. E= -.80179065E+03 F= -.81012301E+03 E0= -.81012301E+03 EK= 0.83324E+01 SP= 0.00E+00 SK= 0.00E+00
1335 T= 593. E= -.80142792E+03 F= -.81024321E+03 E0= -.81024321E+03 EK= 0.88153E+01 SP= 0.00E+00 SK= 0.00E+00
1336 T= 633. E= -.80114634E+03 F= -.81056279E+03 E0= -.81056279E+03 EK= 0.94165E+01 SP= 0.00E+00 SK= 0.00E+00
1337 T= 612. E= -.80160557E+03 F= -.81070182E+03 E0= -.81070182E+03 EK= 0.90962E+01 SP= 0.00E+00 SK= 0.00E+00
1338 T= 582. E= -.80180509E+03 F= -.81045940E+03 E0= -.81045940E+03 EK= 0.86543E+01 SP= 0.00E+00 SK= 0.00E+00
1339 T= 563. E= -.80158602E+03 F= -.80995387E+03 E0= -.80995387E+03 EK= 0.83679E+01 SP= 0.00E+00 SK= 0.00E+00
1340 T= 576. E= -.80125051E+03 F= -.80980955E+03 E0= -.80980955E+03 EK= 0.85590E+01 SP= 0.00E+00 SK= 0.00E+00
1341 T= 575. E= -.80129625E+03 F= -.80984233E+03 E0= -.80984233E+03 EK= 0.85461E+01 SP= 0.00E+00 SK= 0.00E+00
1342 T= 559. E= -.80143162E+03 F= -.80974618E+03 E0= -.80974618E+03 EK= 0.83146E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.660859479860E+03 0.14974E+03 -0.20655E+04 2520 0.297E+02
DAV: 2 -0.818619021249E+03 -0.15776E+03 -0.15714E+03 2880 0.709E+01
DAV: 3 -0.821561360828E+03 -0.29423E+01 -0.29406E+01 3000 0.106E+01
DAV: 4 -0.821635298764E+03 -0.73938E-01 -0.73925E-01 3030 0.152E+00 0.220E+01
DAV: 5 -0.811544927156E+03 0.10090E+02 -0.13130E+01 2925 0.917E+00 0.117E+01
DAV: 6 -0.809656497437E+03 0.18884E+01 -0.12483E+01 2955 0.767E+00 0.402E+00
DAV: 7 -0.809727845309E+03 -0.71348E-01 -0.21536E+00 2955 0.350E+00 0.271E+00
DAV: 8 -0.809750559408E+03 -0.22714E-01 -0.33453E-01 2955 0.143E+00 0.133E+00
DAV: 9 -0.809747759323E+03 0.28001E-02 -0.54946E-02 3315 0.841E-01 0.803E-01
DAV: 10 -0.809740451228E+03 0.73081E-02 -0.17387E-02 3105 0.462E-01 0.329E-01
DAV: 11 -0.809740462715E+03 -0.11487E-04 -0.20265E-02 3165 0.306E-01 0.248E-01
DAV: 12 -0.809740007059E+03 0.45566E-03 -0.36426E-03 3060 0.153E-01 0.113E-01
DAV: 13 -0.809740076923E+03 -0.69863E-04 -0.68302E-04 2910 0.543E-02 0.797E-02
DAV: 14 -0.809740059117E+03 0.17805E-04 -0.16261E-04 3120 0.372E-02 0.273E-02
DAV: 15 -0.809740065409E+03 -0.62916E-05 -0.10011E-04 3300 0.335E-02 0.190E-02
DAV: 16 -0.809740063300E+03 0.21091E-05 -0.32983E-05 2265 0.185E-02
1343 T= 561. E= -.80140450E+03 F= -.80974006E+03 E0= -.80976206E+03 EK= 0.83356E+01 SP= 0.00E+00 SK= 0.00E+00
1344 T= 581. E= -.80164858E+03 F= -.81027821E+03 E0= -.81027821E+03 EK= 0.86296E+01 SP= 0.00E+00 SK= 0.00E+00
1345 T= 608. E= -.80122410E+03 F= -.81026561E+03 E0= -.81026561E+03 EK= 0.90415E+01 SP= 0.00E+00 SK= 0.00E+00
1346 T= 628. E= -.80102682E+03 F= -.81036119E+03 E0= -.81036119E+03 EK= 0.93344E+01 SP= 0.00E+00 SK= 0.00E+00
1347 T= 647. E= -.80128739E+03 F= -.81090897E+03 E0= -.81090897E+03 EK= 0.96216E+01 SP= 0.00E+00 SK= 0.00E+00
1348 T= 616. E= -.80148936E+03 F= -.81064249E+03 E0= -.81064249E+03 EK= 0.91531E+01 SP= 0.00E+00 SK= 0.00E+00
1349 T= 595. E= -.80138572E+03 F= -.81023407E+03 E0= -.81023407E+03 EK= 0.88483E+01 SP= 0.00E+00 SK= 0.00E+00
1350 T= 564. E= -.80162500E+03 F= -.81001424E+03 E0= -.81001424E+03 EK= 0.83892E+01 SP= 0.00E+00 SK= 0.00E+00
1351 T= 540. E= -.80160429E+03 F= -.80963311E+03 E0= -.80963311E+03 EK= 0.80288E+01 SP= 0.00E+00 SK= 0.00E+00
1352 T= 579. E= -.80144079E+03 F= -.81004980E+03 E0= -.81004980E+03 EK= 0.86090E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.783056403473E+03 0.26684E+02 -0.75191E+03 2520 0.181E+02
DAV: 2 -0.815553560582E+03 -0.32497E+02 -0.32475E+02 3000 0.333E+01
DAV: 3 -0.815973962618E+03 -0.42040E+00 -0.42032E+00 2985 0.388E+00
DAV: 4 -0.815985686831E+03 -0.11724E-01 -0.11723E-01 3000 0.612E-01 0.162E+01
DAV: 5 -0.811062525358E+03 0.49232E+01 -0.73098E+00 2925 0.675E+00 0.832E+00
DAV: 6 -0.810163374656E+03 0.89915E+00 -0.61884E+00 2970 0.564E+00 0.286E+00
DAV: 7 -0.810189531648E+03 -0.26157E-01 -0.12219E+00 3000 0.277E+00 0.211E+00
DAV: 8 -0.810192594062E+03 -0.30624E-02 -0.17494E-01 2955 0.947E-01 0.913E-01
DAV: 9 -0.810183138635E+03 0.94554E-02 -0.34515E-02 3000 0.479E-01 0.375E-01
DAV: 10 -0.810181494165E+03 0.16445E-02 -0.89016E-03 3315 0.333E-01 0.152E-01
DAV: 11 -0.810181626995E+03 -0.13283E-03 -0.62687E-03 2970 0.184E-01 0.139E-01
DAV: 12 -0.810181438588E+03 0.18841E-03 -0.49220E-04 3000 0.473E-02 0.924E-02
DAV: 13 -0.810181143038E+03 0.29555E-03 -0.75075E-04 3000 0.875E-02 0.375E-02
DAV: 14 -0.810181072449E+03 0.70590E-04 -0.32487E-04 3240 0.704E-02 0.497E-02
DAV: 15 -0.810181062647E+03 0.98010E-05 -0.37659E-04 2940 0.485E-02 0.168E-02
DAV: 16 -0.810181061768E+03 0.87904E-06 -0.36227E-05 2265 0.154E-02
1353 T= 592. E= -.80137557E+03 F= -.81018106E+03 E0= -.81018477E+03 EK= 0.88055E+01 SP= 0.00E+00 SK= 0.00E+00
1354 T= 603. E= -.80182212E+03 F= -.81078930E+03 E0= -.81078930E+03 EK= 0.89672E+01 SP= 0.00E+00 SK= 0.00E+00
1355 T= 638. E= -.80209919E+03 F= -.81157690E+03 E0= -.81157690E+03 EK= 0.94777E+01 SP= 0.00E+00 SK= 0.00E+00
1356 T= 579. E= -.80223937E+03 F= -.81084355E+03 E0= -.81084355E+03 EK= 0.86042E+01 SP= 0.00E+00 SK= 0.00E+00
1357 T= 565. E= -.80231261E+03 F= -.81070473E+03 E0= -.81070473E+03 EK= 0.83921E+01 SP= 0.00E+00 SK= 0.00E+00
1358 T= 561. E= -.80221948E+03 F= -.81056104E+03 E0= -.81056104E+03 EK= 0.83416E+01 SP= 0.00E+00 SK= 0.00E+00
1359 T= 562. E= -.80192389E+03 F= -.81027455E+03 E0= -.81027455E+03 EK= 0.83507E+01 SP= 0.00E+00 SK= 0.00E+00
1360 T= 593. E= -.80206317E+03 F= -.81088065E+03 E0= -.81088065E+03 EK= 0.88175E+01 SP= 0.00E+00 SK= 0.00E+00
1361 T= 563. E= -.80252200E+03 F= -.81088569E+03 E0= -.81088569E+03 EK= 0.83637E+01 SP= 0.00E+00 SK= 0.00E+00
1362 T= 529. E= -.80285338E+03 F= -.81071598E+03 E0= -.81071598E+03 EK= 0.78626E+01 SP= 0.00E+00 SK= 0.00E+00
1363 T= 542. E= -.80308208E+03 F= -.81113816E+03 E0= -.81113816E+03 EK= 0.80561E+01 SP= 0.00E+00 SK= 0.00E+00
1364 T= 551. E= -.80288326E+03 F= -.81108112E+03 E0= -.81108112E+03 EK= 0.81979E+01 SP= 0.00E+00 SK= 0.00E+00
1365 T= 551. E= -.80301432E+03 F= -.81120848E+03 E0= -.81120848E+03 EK= 0.81942E+01 SP= 0.00E+00 SK= 0.00E+00
1366 T= 550. E= -.80293491E+03 F= -.81111137E+03 E0= -.81111137E+03 EK= 0.81765E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.767059029106E+03 0.43122E+02 -0.10137E+04 2520 0.209E+02
DAV: 2 -0.817281835051E+03 -0.50223E+02 -0.50186E+02 3045 0.406E+01
DAV: 3 -0.817925757340E+03 -0.64392E+00 -0.64377E+00 3000 0.489E+00
DAV: 4 -0.817943168590E+03 -0.17411E-01 -0.17409E-01 3045 0.747E-01 0.170E+01
DAV: 5 -0.812089905877E+03 0.58533E+01 -0.82174E+00 2910 0.711E+00 0.879E+00
DAV: 6 -0.810983995871E+03 0.11059E+01 -0.77471E+00 2985 0.641E+00 0.306E+00
DAV: 7 -0.810997938258E+03 -0.13942E-01 -0.14186E+00 2970 0.292E+00 0.254E+00
DAV: 8 -0.810991296598E+03 0.66417E-02 -0.21421E-01 2970 0.119E+00 0.136E+00
DAV: 9 -0.810989331271E+03 0.19653E-02 -0.50828E-02 3060 0.582E-01 0.733E-01
DAV: 10 -0.810986938812E+03 0.23925E-02 -0.11573E-02 3000 0.368E-01 0.277E-01
DAV: 11 -0.810986301178E+03 0.63763E-03 -0.54700E-03 3120 0.245E-01 0.142E-01
DAV: 12 -0.810986441102E+03 -0.13992E-03 -0.39109E-03 3000 0.149E-01 0.105E-01
DAV: 13 -0.810986366738E+03 0.74364E-04 -0.47214E-04 3045 0.625E-02 0.551E-02
DAV: 14 -0.810986342914E+03 0.23824E-04 -0.17438E-04 3000 0.496E-02 0.210E-02
DAV: 15 -0.810986322464E+03 0.20450E-04 -0.80857E-05 3105 0.398E-02 0.149E-02
DAV: 16 -0.810986319467E+03 0.29975E-05 -0.82689E-05 2940 0.271E-02
1367 T= 532. E= -.80307611E+03 F= -.81098632E+03 E0= -.81101424E+03 EK= 0.79102E+01 SP= 0.00E+00 SK= 0.00E+00
1368 T= 512. E= -.80348512E+03 F= -.81109074E+03 E0= -.81109074E+03 EK= 0.76056E+01 SP= 0.00E+00 SK= 0.00E+00
1369 T= 522. E= -.80326484E+03 F= -.81101767E+03 E0= -.81101767E+03 EK= 0.77528E+01 SP= 0.00E+00 SK= 0.00E+00
1370 T= 521. E= -.80344385E+03 F= -.81118154E+03 E0= -.81118154E+03 EK= 0.77377E+01 SP= 0.00E+00 SK= 0.00E+00
1371 T= 530. E= -.80316892E+03 F= -.81104642E+03 E0= -.81104642E+03 EK= 0.78775E+01 SP= 0.00E+00 SK= 0.00E+00
1372 T= 575. E= -.80286968E+03 F= -.81141072E+03 E0= -.81141072E+03 EK= 0.85410E+01 SP= 0.00E+00 SK= 0.00E+00
1373 T= 581. E= -.80232093E+03 F= -.81095658E+03 E0= -.81095658E+03 EK= 0.86357E+01 SP= 0.00E+00 SK= 0.00E+00
1374 T= 619. E= -.80219025E+03 F= -.81138588E+03 E0= -.81138588E+03 EK= 0.91956E+01 SP= 0.00E+00 SK= 0.00E+00
1375 T= 589. E= -.80181047E+03 F= -.81056443E+03 E0= -.81056443E+03 EK= 0.87540E+01 SP= 0.00E+00 SK= 0.00E+00
1376 T= 527. E= -.80229140E+03 F= -.81013012E+03 E0= -.81013012E+03 EK= 0.78387E+01 SP= 0.00E+00 SK= 0.00E+00
1377 T= 499. E= -.80274973E+03 F= -.81016599E+03 E0= -.81016599E+03 EK= 0.74163E+01 SP= 0.00E+00 SK= 0.00E+00
1378 T= 481. E= -.80265149E+03 F= -.80979936E+03 E0= -.80979936E+03 EK= 0.71479E+01 SP= 0.00E+00 SK= 0.00E+00
1379 T= 512. E= -.80309961E+03 F= -.81070756E+03 E0= -.81070756E+03 EK= 0.76080E+01 SP= 0.00E+00 SK= 0.00E+00
1380 T= 528. E= -.80289780E+03 F= -.81075058E+03 E0= -.81075058E+03 EK= 0.78528E+01 SP= 0.00E+00 SK= 0.00E+00
1381 T= 545. E= -.80307632E+03 F= -.81118311E+03 E0= -.81118311E+03 EK= 0.81068E+01 SP= 0.00E+00 SK= 0.00E+00
1382 T= 510. E= -.80337378E+03 F= -.81096159E+03 E0= -.81096159E+03 EK= 0.75878E+01 SP= 0.00E+00 SK= 0.00E+00
1383 T= 469. E= -.80361781E+03 F= -.81058368E+03 E0= -.81058368E+03 EK= 0.69659E+01 SP= 0.00E+00 SK= 0.00E+00
1384 T= 488. E= -.80399090E+03 F= -.81124889E+03 E0= -.81124889E+03 EK= 0.72580E+01 SP= 0.00E+00 SK= 0.00E+00
1385 T= 490. E= -.80361410E+03 F= -.81089251E+03 E0= -.81089251E+03 EK= 0.72784E+01 SP= 0.00E+00 SK= 0.00E+00
1386 T= 555. E= -.80368233E+03 F= -.81192690E+03 E0= -.81192690E+03 EK= 0.82446E+01 SP= 0.00E+00 SK= 0.00E+00
1387 T= 565. E= -.80364631E+03 F= -.81204774E+03 E0= -.81204774E+03 EK= 0.84014E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.746880107577E+03 0.64106E+02 -0.11784E+04 2520 0.226E+02
DAV: 2 -0.818236989374E+03 -0.71357E+02 -0.71169E+02 2910 0.473E+01
DAV: 3 -0.819394181577E+03 -0.11572E+01 -0.11568E+01 3000 0.645E+00
DAV: 4 -0.819423649811E+03 -0.29468E-01 -0.29465E-01 3000 0.952E-01 0.181E+01
DAV: 5 -0.812559685982E+03 0.68640E+01 -0.98716E+00 2940 0.785E+00 0.927E+00
DAV: 6 -0.811336075783E+03 0.12236E+01 -0.84520E+00 3045 0.651E+00 0.334E+00
DAV: 7 -0.811369552964E+03 -0.33477E-01 -0.15326E+00 2940 0.306E+00 0.221E+00
DAV: 8 -0.811373637042E+03 -0.40841E-02 -0.21095E-01 3015 0.115E+00 0.104E+00
DAV: 9 -0.811368745639E+03 0.48914E-02 -0.52657E-02 3090 0.565E-01 0.543E-01
DAV: 10 -0.811365184006E+03 0.35616E-02 -0.12464E-02 3000 0.379E-01 0.185E-01
DAV: 11 -0.811365064184E+03 0.11982E-03 -0.78236E-03 3030 0.252E-01 0.108E-01
DAV: 12 -0.811365066310E+03 -0.21262E-05 -0.13181E-03 3000 0.845E-02 0.868E-02
DAV: 13 -0.811364953468E+03 0.11284E-03 -0.15601E-04 3000 0.423E-02 0.443E-02
DAV: 14 -0.811364842320E+03 0.11115E-03 -0.27156E-04 3030 0.834E-02 0.287E-02
DAV: 15 -0.811364841105E+03 0.12151E-05 -0.25839E-04 3000 0.459E-02 0.170E-02
DAV: 16 -0.811364840574E+03 0.53064E-06 -0.46799E-05 2700 0.163E-02
1388 T= 553. E= -.80314590E+03 F= -.81136484E+03 E0= -.81137967E+03 EK= 0.82189E+01 SP= 0.00E+00 SK= 0.00E+00
1389 T= 581. E= -.80330724E+03 F= -.81194646E+03 E0= -.81194646E+03 EK= 0.86392E+01 SP= 0.00E+00 SK= 0.00E+00
1390 T= 530. E= -.80323044E+03 F= -.81111095E+03 E0= -.81111095E+03 EK= 0.78805E+01 SP= 0.00E+00 SK= 0.00E+00
1391 T= 516. E= -.80343665E+03 F= -.81111378E+03 E0= -.81111378E+03 EK= 0.76771E+01 SP= 0.00E+00 SK= 0.00E+00
1392 T= 555. E= -.80285627E+03 F= -.81110943E+03 E0= -.81110943E+03 EK= 0.82532E+01 SP= 0.00E+00 SK= 0.00E+00
1393 T= 567. E= -.80300996E+03 F= -.81143449E+03 E0= -.81143449E+03 EK= 0.84245E+01 SP= 0.00E+00 SK= 0.00E+00
1394 T= 564. E= -.80291228E+03 F= -.81129339E+03 E0= -.81129339E+03 EK= 0.83811E+01 SP= 0.00E+00 SK= 0.00E+00
1395 T= 604. E= -.80249843E+03 F= -.81147746E+03 E0= -.81147746E+03 EK= 0.89790E+01 SP= 0.00E+00 SK= 0.00E+00
1396 T= 593. E= -.80209887E+03 F= -.81090758E+03 E0= -.81090758E+03 EK= 0.88087E+01 SP= 0.00E+00 SK= 0.00E+00
1397 T= 581. E= -.80201376E+03 F= -.81065581E+03 E0= -.81065581E+03 EK= 0.86421E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.781155978144E+03 0.30209E+02 -0.78797E+03 2520 0.187E+02
DAV: 2 -0.815926530716E+03 -0.34771E+02 -0.34751E+02 2985 0.337E+01
DAV: 3 -0.816368619723E+03 -0.44209E+00 -0.44201E+00 3015 0.402E+00
DAV: 4 -0.816380660889E+03 -0.12041E-01 -0.12040E-01 3000 0.614E-01 0.154E+01
DAV: 5 -0.811743064442E+03 0.46376E+01 -0.63416E+00 2955 0.639E+00 0.798E+00
DAV: 6 -0.810840720986E+03 0.90234E+00 -0.61425E+00 2985 0.573E+00 0.260E+00
DAV: 7 -0.810865451108E+03 -0.24730E-01 -0.11438E+00 3000 0.259E+00 0.199E+00
DAV: 8 -0.810864482954E+03 0.96815E-03 -0.14165E-01 2955 0.846E-01 0.917E-01
DAV: 9 -0.810863406730E+03 0.10762E-02 -0.30107E-02 3465 0.530E-01 0.633E-01
DAV: 10 -0.810855945164E+03 0.74616E-02 -0.10376E-02 3330 0.393E-01 0.249E-01
DAV: 11 -0.810855138902E+03 0.80626E-03 -0.77276E-03 3045 0.246E-01 0.124E-01
DAV: 12 -0.810855071070E+03 0.67832E-04 -0.28899E-03 3015 0.126E-01 0.999E-02
DAV: 13 -0.810854940486E+03 0.13058E-03 -0.26784E-04 3000 0.457E-02 0.617E-02
DAV: 14 -0.810854691464E+03 0.24902E-03 -0.42329E-04 3240 0.104E-01 0.237E-02
DAV: 15 -0.810854674108E+03 0.17355E-04 -0.34569E-04 3060 0.487E-02 0.230E-02
DAV: 16 -0.810854666057E+03 0.80513E-05 -0.89454E-05 3000 0.263E-02
1398 T= 599. E= -.80194996E+03 F= -.81085467E+03 E0= -.81087499E+03 EK= 0.89047E+01 SP= 0.00E+00 SK= 0.00E+00
1399 T= 598. E= -.80209787E+03 F= -.81098493E+03 E0= -.81098493E+03 EK= 0.88871E+01 SP= 0.00E+00 SK= 0.00E+00
1400 T= 592. E= -.80248668E+03 F= -.81129013E+03 E0= -.81129013E+03 EK= 0.88035E+01 SP= 0.00E+00 SK= 0.00E+00
1401 T= 570. E= -.80255943E+03 F= -.81103075E+03 E0= -.81103075E+03 EK= 0.84713E+01 SP= 0.00E+00 SK= 0.00E+00
1402 T= 520. E= -.80264142E+03 F= -.81037711E+03 E0= -.81037711E+03 EK= 0.77357E+01 SP= 0.00E+00 SK= 0.00E+00
1403 T= 497. E= -.80293690E+03 F= -.81032778E+03 E0= -.81032778E+03 EK= 0.73909E+01 SP= 0.00E+00 SK= 0.00E+00
1404 T= 491. E= -.80312991E+03 F= -.81042627E+03 E0= -.81042627E+03 EK= 0.72964E+01 SP= 0.00E+00 SK= 0.00E+00
1405 T= 510. E= -.80313096E+03 F= -.81070914E+03 E0= -.81070914E+03 EK= 0.75782E+01 SP= 0.00E+00 SK= 0.00E+00
1406 T= 540. E= -.80306951E+03 F= -.81109647E+03 E0= -.81109647E+03 EK= 0.80270E+01 SP= 0.00E+00 SK= 0.00E+00
1407 T= 546. E= -.80339473E+03 F= -.81151064E+03 E0= -.81151064E+03 EK= 0.81159E+01 SP= 0.00E+00 SK= 0.00E+00
1408 T= 516. E= -.80383455E+03 F= -.81150250E+03 E0= -.81150250E+03 EK= 0.76680E+01 SP= 0.00E+00 SK= 0.00E+00
1409 T= 497. E= -.80372543E+03 F= -.81111874E+03 E0= -.81111874E+03 EK= 0.73933E+01 SP= 0.00E+00 SK= 0.00E+00
1410 T= 477. E= -.80396745E+03 F= -.81105298E+03 E0= -.81105298E+03 EK= 0.70855E+01 SP= 0.00E+00 SK= 0.00E+00
1411 T= 474. E= -.80396948E+03 F= -.81101329E+03 E0= -.81101329E+03 EK= 0.70438E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.774482347792E+03 0.36372E+02 -0.92524E+03 2520 0.202E+02
DAV: 2 -0.816073542190E+03 -0.41591E+02 -0.41565E+02 3015 0.369E+01
DAV: 3 -0.816590135646E+03 -0.51659E+00 -0.51646E+00 3000 0.436E+00
DAV: 4 -0.816605406568E+03 -0.15271E-01 -0.15268E-01 3045 0.681E-01 0.156E+01
DAV: 5 -0.811658989756E+03 0.49464E+01 -0.61097E+00 2940 0.637E+00 0.825E+00
DAV: 6 -0.810593362820E+03 0.10656E+01 -0.70637E+00 2970 0.619E+00 0.252E+00
DAV: 7 -0.810649267094E+03 -0.55904E-01 -0.14159E+00 2955 0.271E+00 0.221E+00
DAV: 8 -0.810652878794E+03 -0.36117E-02 -0.19592E-01 3015 0.102E+00 0.138E+00
DAV: 9 -0.810644985951E+03 0.78928E-02 -0.42943E-02 3105 0.666E-01 0.909E-01
DAV: 10 -0.810642520268E+03 0.24657E-02 -0.51103E-02 3645 0.531E-01 0.544E-01
DAV: 11 -0.810637514318E+03 0.50059E-02 -0.15035E-02 3135 0.334E-01 0.214E-01
DAV: 12 -0.810637968509E+03 -0.45419E-03 -0.10063E-02 2940 0.234E-01 0.186E-01
DAV: 13 -0.810637692686E+03 0.27582E-03 -0.26378E-03 3375 0.121E-01 0.991E-02
DAV: 14 -0.810637642628E+03 0.50058E-04 -0.34685E-04 2910 0.393E-02 0.536E-02
DAV: 15 -0.810637645271E+03 -0.26436E-05 -0.16705E-04 2985 0.361E-02 0.268E-02
DAV: 16 -0.810637636827E+03 0.84446E-05 -0.77088E-05 2955 0.295E-02
1412 T= 495. E= -.80327397E+03 F= -.81063764E+03 E0= -.81066653E+03 EK= 0.73637E+01 SP= 0.00E+00 SK= 0.00E+00
1413 T= 477. E= -.80327940E+03 F= -.81037552E+03 E0= -.81037552E+03 EK= 0.70961E+01 SP= 0.00E+00 SK= 0.00E+00
1414 T= 460. E= -.80379562E+03 F= -.81063423E+03 E0= -.81063423E+03 EK= 0.68386E+01 SP= 0.00E+00 SK= 0.00E+00
1415 T= 450. E= -.80381903E+03 F= -.81050613E+03 E0= -.81050613E+03 EK= 0.66871E+01 SP= 0.00E+00 SK= 0.00E+00
1416 T= 483. E= -.80379197E+03 F= -.81097749E+03 E0= -.81097749E+03 EK= 0.71855E+01 SP= 0.00E+00 SK= 0.00E+00
1417 T= 516. E= -.80355889E+03 F= -.81122800E+03 E0= -.81122800E+03 EK= 0.76691E+01 SP= 0.00E+00 SK= 0.00E+00
1418 T= 540. E= -.80280247E+03 F= -.81083455E+03 E0= -.81083455E+03 EK= 0.80321E+01 SP= 0.00E+00 SK= 0.00E+00
1419 T= 572. E= -.80221712E+03 F= -.81071456E+03 E0= -.81071456E+03 EK= 0.84974E+01 SP= 0.00E+00 SK= 0.00E+00
1420 T= 585. E= -.80150799E+03 F= -.81020695E+03 E0= -.81020695E+03 EK= 0.86990E+01 SP= 0.00E+00 SK= 0.00E+00
1421 T= 601. E= -.80090250E+03 F= -.80984080E+03 E0= -.80984080E+03 EK= 0.89383E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787961228768E+03 0.22676E+02 -0.64705E+03 2520 0.169E+02
DAV: 2 -0.814207108682E+03 -0.26246E+02 -0.26230E+02 3045 0.291E+01
DAV: 3 -0.814516233860E+03 -0.30913E+00 -0.30906E+00 2970 0.338E+00
DAV: 4 -0.814525244837E+03 -0.90110E-02 -0.90099E-02 3045 0.523E-01 0.152E+01
DAV: 5 -0.810632243775E+03 0.38930E+01 -0.51157E+00 2955 0.557E+00 0.816E+00
DAV: 6 -0.809856109455E+03 0.77613E+00 -0.57087E+00 2955 0.557E+00 0.238E+00
DAV: 7 -0.809895034951E+03 -0.38925E-01 -0.10820E+00 3045 0.243E+00 0.215E+00
DAV: 8 -0.809893613152E+03 0.14218E-02 -0.12385E-01 2940 0.749E-01 0.128E+00
DAV: 9 -0.809892576463E+03 0.10367E-02 -0.36850E-02 3000 0.493E-01 0.743E-01
DAV: 10 -0.809887968425E+03 0.46080E-02 -0.18527E-02 3135 0.374E-01 0.321E-01
DAV: 11 -0.809887112956E+03 0.85547E-03 -0.10954E-02 3030 0.261E-01 0.189E-01
DAV: 12 -0.809887219091E+03 -0.10614E-03 -0.64229E-03 3225 0.142E-01 0.181E-01
DAV: 13 -0.809886904587E+03 0.31450E-03 -0.20812E-03 3135 0.802E-02 0.673E-02
DAV: 14 -0.809886808257E+03 0.96329E-04 -0.38232E-04 3105 0.707E-02 0.425E-02
DAV: 15 -0.809886746678E+03 0.61579E-04 -0.22864E-04 3375 0.579E-02 0.227E-02
DAV: 16 -0.809886728414E+03 0.18265E-04 -0.11319E-04 3165 0.360E-02 0.130E-02
DAV: 17 -0.809886720004E+03 0.84100E-05 -0.20764E-05 2235 0.194E-02
1422 T= 591. E= -.80109962E+03 F= -.80988672E+03 E0= -.80992050E+03 EK= 0.87871E+01 SP= 0.00E+00 SK= 0.00E+00
1423 T= 598. E= -.80113351E+03 F= -.81002921E+03 E0= -.81002921E+03 EK= 0.88957E+01 SP= 0.00E+00 SK= 0.00E+00
1424 T= 622. E= -.80074599E+03 F= -.80999913E+03 E0= -.80999913E+03 EK= 0.92531E+01 SP= 0.00E+00 SK= 0.00E+00
1425 T= 633. E= -.80077278E+03 F= -.81017669E+03 E0= -.81017669E+03 EK= 0.94039E+01 SP= 0.00E+00 SK= 0.00E+00
1426 T= 613. E= -.80107871E+03 F= -.81019577E+03 E0= -.81019577E+03 EK= 0.91171E+01 SP= 0.00E+00 SK= 0.00E+00
1427 T= 594. E= -.80143518E+03 F= -.81026043E+03 E0= -.81026043E+03 EK= 0.88252E+01 SP= 0.00E+00 SK= 0.00E+00
1428 T= 583. E= -.80153337E+03 F= -.81020190E+03 E0= -.81020190E+03 EK= 0.86685E+01 SP= 0.00E+00 SK= 0.00E+00
1429 T= 560. E= -.80163038E+03 F= -.80994824E+03 E0= -.80994824E+03 EK= 0.83179E+01 SP= 0.00E+00 SK= 0.00E+00
1430 T= 535. E= -.80174321E+03 F= -.80969047E+03 E0= -.80969047E+03 EK= 0.79473E+01 SP= 0.00E+00 SK= 0.00E+00
1431 T= 526. E= -.80198860E+03 F= -.80980303E+03 E0= -.80980303E+03 EK= 0.78144E+01 SP= 0.00E+00 SK= 0.00E+00
1432 T= 512. E= -.80212759E+03 F= -.80973379E+03 E0= -.80973379E+03 EK= 0.76062E+01 SP= 0.00E+00 SK= 0.00E+00
1433 T= 534. E= -.80235719E+03 F= -.81029586E+03 E0= -.81029586E+03 EK= 0.79387E+01 SP= 0.00E+00 SK= 0.00E+00
1434 T= 554. E= -.80255224E+03 F= -.81078768E+03 E0= -.81078768E+03 EK= 0.82354E+01 SP= 0.00E+00 SK= 0.00E+00
1435 T= 574. E= -.80265750E+03 F= -.81119208E+03 E0= -.81119208E+03 EK= 0.85346E+01 SP= 0.00E+00 SK= 0.00E+00
1436 T= 580. E= -.80273420E+03 F= -.81135451E+03 E0= -.81135451E+03 EK= 0.86203E+01 SP= 0.00E+00 SK= 0.00E+00
1437 T= 563. E= -.80257310E+03 F= -.81094344E+03 E0= -.81094344E+03 EK= 0.83703E+01 SP= 0.00E+00 SK= 0.00E+00
1438 T= 507. E= -.80255053E+03 F= -.81009156E+03 E0= -.81009156E+03 EK= 0.75410E+01 SP= 0.00E+00 SK= 0.00E+00
1439 T= 497. E= -.80262932E+03 F= -.81001256E+03 E0= -.81001256E+03 EK= 0.73832E+01 SP= 0.00E+00 SK= 0.00E+00
1440 T= 506. E= -.80226416E+03 F= -.80977983E+03 E0= -.80977983E+03 EK= 0.75157E+01 SP= 0.00E+00 SK= 0.00E+00
1441 T= 540. E= -.80236085E+03 F= -.81038433E+03 E0= -.81038433E+03 EK= 0.80235E+01 SP= 0.00E+00 SK= 0.00E+00
1442 T= 551. E= -.80276632E+03 F= -.81095005E+03 E0= -.81095005E+03 EK= 0.81837E+01 SP= 0.00E+00 SK= 0.00E+00
1443 T= 529. E= -.80297686E+03 F= -.81084713E+03 E0= -.81084713E+03 EK= 0.78703E+01 SP= 0.00E+00 SK= 0.00E+00
1444 T= 545. E= -.80296078E+03 F= -.81105695E+03 E0= -.81105695E+03 EK= 0.80962E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.741250948774E+03 0.68636E+02 -0.13707E+04 2520 0.244E+02
DAV: 2 -0.817878735078E+03 -0.76628E+02 -0.76556E+02 3030 0.502E+01
DAV: 3 -0.818877402022E+03 -0.99867E+00 -0.99834E+00 2955 0.608E+00
DAV: 4 -0.818903468114E+03 -0.26066E-01 -0.26061E-01 3030 0.923E-01 0.190E+01
DAV: 5 -0.811789291221E+03 0.71142E+01 -0.89696E+00 2955 0.817E+00 0.100E+01
DAV: 6 -0.810429928474E+03 0.13594E+01 -0.10128E+01 2985 0.758E+00 0.338E+00
DAV: 7 -0.810476765604E+03 -0.46837E-01 -0.19552E+00 2970 0.344E+00 0.273E+00
DAV: 8 -0.810474977619E+03 0.17880E-02 -0.34044E-01 2895 0.129E+00 0.161E+00
DAV: 9 -0.810472961228E+03 0.20164E-02 -0.10876E-01 3405 0.908E-01 0.104E+00
DAV: 10 -0.810470972339E+03 0.19889E-02 -0.50586E-02 2970 0.486E-01 0.693E-01
DAV: 11 -0.810464515858E+03 0.64565E-02 -0.32459E-02 3165 0.413E-01 0.285E-01
DAV: 12 -0.810464050139E+03 0.46572E-03 -0.11210E-02 2985 0.261E-01 0.141E-01
DAV: 13 -0.810464007011E+03 0.43128E-04 -0.24523E-03 3090 0.115E-01 0.908E-02
DAV: 14 -0.810463912249E+03 0.94762E-04 -0.42810E-04 3060 0.627E-02 0.555E-02
DAV: 15 -0.810463808025E+03 0.10422E-03 -0.30551E-04 3135 0.684E-02 0.266E-02
DAV: 16 -0.810463784390E+03 0.23635E-04 -0.18330E-04 3300 0.429E-02 0.219E-02
DAV: 17 -0.810463776179E+03 0.82103E-05 -0.74553E-05 3000 0.240E-02
1445 T= 501. E= -.80301667E+03 F= -.81046378E+03 E0= -.81049939E+03 EK= 0.74471E+01 SP= 0.00E+00 SK= 0.00E+00
1446 T= 480. E= -.80327347E+03 F= -.81040490E+03 E0= -.81040490E+03 EK= 0.71314E+01 SP= 0.00E+00 SK= 0.00E+00
1447 T= 527. E= -.80292059E+03 F= -.81076032E+03 E0= -.81076032E+03 EK= 0.78397E+01 SP= 0.00E+00 SK= 0.00E+00
1448 T= 547. E= -.80291014E+03 F= -.81104660E+03 E0= -.81104660E+03 EK= 0.81365E+01 SP= 0.00E+00 SK= 0.00E+00
1449 T= 551. E= -.80302652E+03 F= -.81121805E+03 E0= -.81121805E+03 EK= 0.81915E+01 SP= 0.00E+00 SK= 0.00E+00
1450 T= 573. E= -.80317854E+03 F= -.81169196E+03 E0= -.81169196E+03 EK= 0.85134E+01 SP= 0.00E+00 SK= 0.00E+00
1451 T= 584. E= -.80278454E+03 F= -.81146836E+03 E0= -.81146836E+03 EK= 0.86838E+01 SP= 0.00E+00 SK= 0.00E+00
1452 T= 601. E= -.80218945E+03 F= -.81112591E+03 E0= -.81112591E+03 EK= 0.89365E+01 SP= 0.00E+00 SK= 0.00E+00
1453 T= 577. E= -.80188024E+03 F= -.81046170E+03 E0= -.81046170E+03 EK= 0.85815E+01 SP= 0.00E+00 SK= 0.00E+00
1454 T= 548. E= -.80207126E+03 F= -.81021226E+03 E0= -.81021226E+03 EK= 0.81410E+01 SP= 0.00E+00 SK= 0.00E+00
1455 T= 546. E= -.80191031E+03 F= -.81002647E+03 E0= -.81002647E+03 EK= 0.81162E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.784368247250E+03 0.26096E+02 -0.70347E+03 2520 0.176E+02
DAV: 2 -0.814686817498E+03 -0.30319E+02 -0.30299E+02 3015 0.315E+01
DAV: 3 -0.815081153662E+03 -0.39434E+00 -0.39423E+00 3000 0.382E+00
DAV: 4 -0.815092865497E+03 -0.11712E-01 -0.11710E-01 3015 0.596E-01 0.160E+01
DAV: 5 -0.810316052152E+03 0.47768E+01 -0.56682E+00 2985 0.621E+00 0.863E+00
DAV: 6 -0.809346696726E+03 0.96936E+00 -0.72543E+00 2970 0.634E+00 0.258E+00
DAV: 7 -0.809410441596E+03 -0.63745E-01 -0.15042E+00 2940 0.263E+00 0.248E+00
DAV: 8 -0.809399496749E+03 0.10945E-01 -0.13935E-01 2985 0.845E-01 0.170E+00
DAV: 9 -0.809405214052E+03 -0.57173E-02 -0.74864E-02 3540 0.813E-01 0.117E+00
DAV: 10 -0.809391150069E+03 0.14064E-01 -0.36047E-02 3180 0.473E-01 0.625E-01
DAV: 11 -0.809388496500E+03 0.26536E-02 -0.30265E-02 3045 0.393E-01 0.328E-01
DAV: 12 -0.809387862920E+03 0.63358E-03 -0.88067E-03 2970 0.209E-01 0.160E-01
DAV: 13 -0.809387774298E+03 0.88621E-04 -0.15693E-03 3000 0.865E-02 0.922E-02
DAV: 14 -0.809387751844E+03 0.22455E-04 -0.34487E-04 3120 0.568E-02 0.503E-02
DAV: 15 -0.809387738658E+03 0.13185E-04 -0.17163E-04 3180 0.488E-02 0.240E-02
DAV: 16 -0.809387731187E+03 0.74716E-05 -0.88408E-05 3285 0.330E-02
1456 T= 570. E= -.80091147E+03 F= -.80938773E+03 E0= -.80941460E+03 EK= 0.84763E+01 SP= 0.00E+00 SK= 0.00E+00
1457 T= 615. E= -.80105522E+03 F= -.81019237E+03 E0= -.81019237E+03 EK= 0.91372E+01 SP= 0.00E+00 SK= 0.00E+00
1458 T= 610. E= -.80068233E+03 F= -.80974621E+03 E0= -.80974621E+03 EK= 0.90639E+01 SP= 0.00E+00 SK= 0.00E+00
1459 T= 569. E= -.80041631E+03 F= -.80887767E+03 E0= -.80887767E+03 EK= 0.84614E+01 SP= 0.00E+00 SK= 0.00E+00
1460 T= 546. E= -.80128248E+03 F= -.80940449E+03 E0= -.80940449E+03 EK= 0.81220E+01 SP= 0.00E+00 SK= 0.00E+00
1461 T= 472. E= -.80150225E+03 F= -.80852188E+03 E0= -.80852188E+03 EK= 0.70196E+01 SP= 0.00E+00 SK= 0.00E+00
1462 T= 500. E= -.80163190E+03 F= -.80906139E+03 E0= -.80906139E+03 EK= 0.74295E+01 SP= 0.00E+00 SK= 0.00E+00
1463 T= 548. E= -.80156664E+03 F= -.80971535E+03 E0= -.80971535E+03 EK= 0.81487E+01 SP= 0.00E+00 SK= 0.00E+00
1464 T= 574. E= -.80127891E+03 F= -.80980734E+03 E0= -.80980734E+03 EK= 0.85284E+01 SP= 0.00E+00 SK= 0.00E+00
1465 T= 622. E= -.80128949E+03 F= -.81053508E+03 E0= -.81053508E+03 EK= 0.92456E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.791061841796E+03 0.18326E+02 -0.59436E+03 2520 0.160E+02
DAV: 2 -0.815363667257E+03 -0.24302E+02 -0.24285E+02 3000 0.279E+01
DAV: 3 -0.815687608173E+03 -0.32394E+00 -0.32385E+00 2985 0.342E+00
DAV: 4 -0.815698174709E+03 -0.10567E-01 -0.10565E-01 3045 0.544E-01 0.149E+01
DAV: 5 -0.811605909263E+03 0.40923E+01 -0.53727E+00 2925 0.595E+00 0.788E+00
DAV: 6 -0.810777481925E+03 0.82843E+00 -0.55535E+00 3000 0.577E+00 0.255E+00
DAV: 7 -0.810829698909E+03 -0.52217E-01 -0.11497E+00 2955 0.232E+00 0.223E+00
DAV: 8 -0.810817809769E+03 0.11889E-01 -0.13145E-01 2985 0.781E-01 0.132E+00
DAV: 9 -0.810813576775E+03 0.42330E-02 -0.31917E-02 2970 0.455E-01 0.598E-01
DAV: 10 -0.810812216166E+03 0.13606E-02 -0.15030E-02 3405 0.369E-01 0.341E-01
DAV: 11 -0.810810855242E+03 0.13609E-02 -0.95372E-03 3390 0.239E-01 0.163E-01
DAV: 12 -0.810810823064E+03 0.32178E-04 -0.24586E-03 3000 0.123E-01 0.995E-02
DAV: 13 -0.810810747883E+03 0.75181E-04 -0.73929E-04 3090 0.751E-02 0.615E-02
DAV: 14 -0.810810680065E+03 0.67818E-04 -0.27370E-04 3195 0.575E-02 0.299E-02
DAV: 15 -0.810810648480E+03 0.31585E-04 -0.99222E-05 3210 0.435E-02 0.162E-02
DAV: 16 -0.810810641633E+03 0.68469E-05 -0.96388E-05 3300 0.322E-02
1466 T= 637. E= -.80133782E+03 F= -.81081064E+03 E0= -.81085219E+03 EK= 0.94728E+01 SP= 0.00E+00 SK= 0.00E+00
1467 T= 581. E= -.80169599E+03 F= -.81033040E+03 E0= -.81033040E+03 EK= 0.86344E+01 SP= 0.00E+00 SK= 0.00E+00
1468 T= 549. E= -.80133210E+03 F= -.80949696E+03 E0= -.80949696E+03 EK= 0.81649E+01 SP= 0.00E+00 SK= 0.00E+00
1469 T= 558. E= -.80100377E+03 F= -.80930368E+03 E0= -.80930368E+03 EK= 0.82999E+01 SP= 0.00E+00 SK= 0.00E+00
1470 T= 534. E= -.80106165E+03 F= -.80899906E+03 E0= -.80899906E+03 EK= 0.79374E+01 SP= 0.00E+00 SK= 0.00E+00
1471 T= 555. E= -.80123523E+03 F= -.80948280E+03 E0= -.80948280E+03 EK= 0.82476E+01 SP= 0.00E+00 SK= 0.00E+00
1472 T= 587. E= -.80088000E+03 F= -.80960500E+03 E0= -.80960500E+03 EK= 0.87250E+01 SP= 0.00E+00 SK= 0.00E+00
1473 T= 585. E= -.80087233E+03 F= -.80956640E+03 E0= -.80956640E+03 EK= 0.86941E+01 SP= 0.00E+00 SK= 0.00E+00
1474 T= 567. E= -.80114575E+03 F= -.80957966E+03 E0= -.80957966E+03 EK= 0.84339E+01 SP= 0.00E+00 SK= 0.00E+00
1475 T= 575. E= -.80123446E+03 F= -.80977731E+03 E0= -.80977731E+03 EK= 0.85429E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786545726239E+03 0.24265E+02 -0.69667E+03 2520 0.174E+02
DAV: 2 -0.814890380194E+03 -0.28345E+02 -0.28329E+02 3030 0.306E+01
DAV: 3 -0.815238683872E+03 -0.34830E+00 -0.34823E+00 3000 0.354E+00
DAV: 4 -0.815249389639E+03 -0.10706E-01 -0.10705E-01 3060 0.565E-01 0.153E+01
DAV: 5 -0.810603280982E+03 0.46461E+01 -0.56501E+00 3000 0.617E+00 0.809E+00
DAV: 6 -0.809547075088E+03 0.10562E+01 -0.67714E+00 2985 0.643E+00 0.233E+00
DAV: 7 -0.809617018363E+03 -0.69943E-01 -0.15544E+00 3000 0.280E+00 0.212E+00
DAV: 8 -0.809609674888E+03 0.73435E-02 -0.12861E-01 2940 0.780E-01 0.119E+00
DAV: 9 -0.809596964530E+03 0.12710E-01 -0.53072E-02 2970 0.499E-01 0.519E-01
DAV: 10 -0.809593251745E+03 0.37128E-02 -0.11796E-02 3270 0.432E-01 0.247E-01
DAV: 11 -0.809592908719E+03 0.34303E-03 -0.17530E-02 3000 0.348E-01 0.159E-01
DAV: 12 -0.809592432238E+03 0.47648E-03 -0.35375E-03 3000 0.149E-01 0.704E-02
DAV: 13 -0.809592273659E+03 0.15858E-03 -0.36413E-04 3075 0.700E-02 0.465E-02
DAV: 14 -0.809592081952E+03 0.19171E-03 -0.41644E-04 3420 0.112E-01 0.232E-02
DAV: 15 -0.809592098131E+03 -0.16179E-04 -0.41326E-04 3000 0.453E-02 0.207E-02
DAV: 16 -0.809592100113E+03 -0.19824E-05 -0.49308E-05 2730 0.154E-02
1476 T= 579. E= -.80097950E+03 F= -.80959210E+03 E0= -.80959638E+03 EK= 0.86126E+01 SP= 0.00E+00 SK= 0.00E+00
1477 T= 598. E= -.80116274E+03 F= -.81004708E+03 E0= -.81004708E+03 EK= 0.88843E+01 SP= 0.00E+00 SK= 0.00E+00
1478 T= 604. E= -.80158102E+03 F= -.81055247E+03 E0= -.81055247E+03 EK= 0.89714E+01 SP= 0.00E+00 SK= 0.00E+00
1479 T= 597. E= -.80186853E+03 F= -.81074206E+03 E0= -.81074206E+03 EK= 0.88735E+01 SP= 0.00E+00 SK= 0.00E+00
1480 T= 600. E= -.80204271E+03 F= -.81096653E+03 E0= -.81096653E+03 EK= 0.89238E+01 SP= 0.00E+00 SK= 0.00E+00
1481 T= 590. E= -.80222711E+03 F= -.81099421E+03 E0= -.81099421E+03 EK= 0.87671E+01 SP= 0.00E+00 SK= 0.00E+00
1482 T= 583. E= -.80220986E+03 F= -.81086995E+03 E0= -.81086995E+03 EK= 0.86601E+01 SP= 0.00E+00 SK= 0.00E+00
1483 T= 578. E= -.80233795E+03 F= -.81092695E+03 E0= -.81092695E+03 EK= 0.85890E+01 SP= 0.00E+00 SK= 0.00E+00
1484 T= 531. E= -.80240277E+03 F= -.81029113E+03 E0= -.81029113E+03 EK= 0.78884E+01 SP= 0.00E+00 SK= 0.00E+00
1485 T= 505. E= -.80263712E+03 F= -.81014932E+03 E0= -.81014932E+03 EK= 0.75122E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.779441752855E+03 0.30150E+02 -0.84459E+03 2520 0.193E+02
DAV: 2 -0.816369976670E+03 -0.36928E+02 -0.36907E+02 3000 0.348E+01
DAV: 3 -0.816838070517E+03 -0.46809E+00 -0.46798E+00 3000 0.415E+00
DAV: 4 -0.816852361304E+03 -0.14291E-01 -0.14289E-01 3015 0.657E-01 0.165E+01
DAV: 5 -0.811333946189E+03 0.55184E+01 -0.67705E+00 2985 0.692E+00 0.858E+00
DAV: 6 -0.810217321547E+03 0.11166E+01 -0.78465E+00 3000 0.663E+00 0.264E+00
DAV: 7 -0.810274146120E+03 -0.56825E-01 -0.15011E+00 2970 0.278E+00 0.254E+00
DAV: 8 -0.810258184295E+03 0.15962E-01 -0.17737E-01 2940 0.940E-01 0.165E+00
DAV: 9 -0.810257999658E+03 0.18464E-03 -0.73154E-02 3015 0.699E-01 0.908E-01
DAV: 10 -0.810248687668E+03 0.93120E-02 -0.33962E-02 3060 0.549E-01 0.435E-01
DAV: 11 -0.810247653158E+03 0.10345E-02 -0.19732E-02 3150 0.355E-01 0.287E-01
DAV: 12 -0.810247091052E+03 0.56211E-03 -0.65327E-03 2955 0.186E-01 0.122E-01
DAV: 13 -0.810247016577E+03 0.74476E-04 -0.10314E-03 3015 0.841E-02 0.655E-02
DAV: 14 -0.810246959808E+03 0.56768E-04 -0.46873E-04 3150 0.684E-02 0.469E-02
DAV: 15 -0.810246907665E+03 0.52143E-04 -0.20884E-04 3510 0.575E-02 0.194E-02
DAV: 16 -0.810246897855E+03 0.98108E-05 -0.11906E-04 3120 0.340E-02 0.123E-02
DAV: 17 -0.810246898402E+03 -0.54764E-06 -0.32741E-05 2385 0.136E-02
1486 T= 509. E= -.80267856E+03 F= -.81024690E+03 E0= -.81026727E+03 EK= 0.75683E+01 SP= 0.00E+00 SK= 0.00E+00
1487 T= 489. E= -.80266438E+03 F= -.80993294E+03 E0= -.80993294E+03 EK= 0.72686E+01 SP= 0.00E+00 SK= 0.00E+00
1488 T= 530. E= -.80272757E+03 F= -.81060605E+03 E0= -.81060605E+03 EK= 0.78785E+01 SP= 0.00E+00 SK= 0.00E+00
1489 T= 526. E= -.80271480E+03 F= -.81052644E+03 E0= -.81052644E+03 EK= 0.78116E+01 SP= 0.00E+00 SK= 0.00E+00
1490 T= 520. E= -.80293152E+03 F= -.81065791E+03 E0= -.81065791E+03 EK= 0.77264E+01 SP= 0.00E+00 SK= 0.00E+00
1491 T= 529. E= -.80317491E+03 F= -.81104287E+03 E0= -.81104287E+03 EK= 0.78680E+01 SP= 0.00E+00 SK= 0.00E+00
1492 T= 554. E= -.80279896E+03 F= -.81103942E+03 E0= -.81103942E+03 EK= 0.82405E+01 SP= 0.00E+00 SK= 0.00E+00
1493 T= 612. E= -.80291539E+03 F= -.81200657E+03 E0= -.81200657E+03 EK= 0.90912E+01 SP= 0.00E+00 SK= 0.00E+00
1494 T= 600. E= -.80292086E+03 F= -.81184353E+03 E0= -.81184353E+03 EK= 0.89227E+01 SP= 0.00E+00 SK= 0.00E+00
1495 T= 580. E= -.80303967E+03 F= -.81166305E+03 E0= -.81166305E+03 EK= 0.86234E+01 SP= 0.00E+00 SK= 0.00E+00
1496 T= 570. E= -.80321390E+03 F= -.81168400E+03 E0= -.81168400E+03 EK= 0.84701E+01 SP= 0.00E+00 SK= 0.00E+00
1497 T= 539. E= -.80321431E+03 F= -.81122692E+03 E0= -.81122692E+03 EK= 0.80126E+01 SP= 0.00E+00 SK= 0.00E+00
1498 T= 533. E= -.80320078E+03 F= -.81112656E+03 E0= -.81112656E+03 EK= 0.79258E+01 SP= 0.00E+00 SK= 0.00E+00
1499 T= 524. E= -.80333133E+03 F= -.81112786E+03 E0= -.81112786E+03 EK= 0.77965E+01 SP= 0.00E+00 SK= 0.00E+00
1500 T= 507. E= -.80310106E+03 F= -.81063987E+03 E0= -.81063987E+03 EK= 0.75388E+01 SP= 0.00E+00 SK= 0.00E+00
1501 T= 507. E= -.80325245E+03 F= -.81078318E+03 E0= -.81078318E+03 EK= 0.75307E+01 SP= 0.00E+00 SK= 0.00E+00
1502 T= 512. E= -.80353460E+03 F= -.81114802E+03 E0= -.81114802E+03 EK= 0.76134E+01 SP= 0.00E+00 SK= 0.00E+00
1503 T= 510. E= -.80319688E+03 F= -.81078241E+03 E0= -.81078241E+03 EK= 0.75855E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.765401589797E+03 0.44845E+02 -0.10334E+04 2520 0.210E+02
DAV: 2 -0.817510782153E+03 -0.52109E+02 -0.52063E+02 3045 0.414E+01
DAV: 3 -0.818130721767E+03 -0.61994E+00 -0.61980E+00 2970 0.476E+00
DAV: 4 -0.818146330474E+03 -0.15609E-01 -0.15607E-01 3045 0.715E-01 0.172E+01
DAV: 5 -0.812061838243E+03 0.60845E+01 -0.77418E+00 2970 0.718E+00 0.899E+00
DAV: 6 -0.810857228843E+03 0.12046E+01 -0.82380E+00 3000 0.652E+00 0.270E+00
DAV: 7 -0.810923530944E+03 -0.66302E-01 -0.15792E+00 2940 0.298E+00 0.198E+00
DAV: 8 -0.810928809162E+03 -0.52782E-02 -0.16688E-01 3000 0.961E-01 0.935E-01
DAV: 9 -0.810923115044E+03 0.56941E-02 -0.34633E-02 2940 0.444E-01 0.402E-01
DAV: 10 -0.810921163462E+03 0.19516E-02 -0.88877E-03 3240 0.383E-01 0.169E-01
DAV: 11 -0.810921548630E+03 -0.38517E-03 -0.10168E-02 2940 0.236E-01 0.148E-01
DAV: 12 -0.810921349873E+03 0.19876E-03 -0.77445E-04 3000 0.608E-02 0.988E-02
DAV: 13 -0.810921188590E+03 0.16128E-03 -0.61612E-04 3000 0.660E-02 0.365E-02
DAV: 14 -0.810921132281E+03 0.56309E-04 -0.27809E-04 3180 0.775E-02 0.478E-02
DAV: 15 -0.810921112437E+03 0.19844E-04 -0.23779E-04 2970 0.401E-02 0.220E-02
DAV: 16 -0.810921111181E+03 0.12557E-05 -0.54152E-05 2910 0.168E-02
1504 T= 533. E= -.80299256E+03 F= -.81092111E+03 E0= -.81092541E+03 EK= 0.79286E+01 SP= 0.00E+00 SK= 0.00E+00
1505 T= 500. E= -.80306518E+03 F= -.81049783E+03 E0= -.81049783E+03 EK= 0.74326E+01 SP= 0.00E+00 SK= 0.00E+00
1506 T= 494. E= -.80301583E+03 F= -.81036551E+03 E0= -.81036551E+03 EK= 0.73497E+01 SP= 0.00E+00 SK= 0.00E+00
1507 T= 529. E= -.80284826E+03 F= -.81070730E+03 E0= -.81070730E+03 EK= 0.78590E+01 SP= 0.00E+00 SK= 0.00E+00
1508 T= 491. E= -.80314535E+03 F= -.81045046E+03 E0= -.81045046E+03 EK= 0.73051E+01 SP= 0.00E+00 SK= 0.00E+00
1509 T= 506. E= -.80374244E+03 F= -.81126623E+03 E0= -.81126623E+03 EK= 0.75238E+01 SP= 0.00E+00 SK= 0.00E+00
1510 T= 529. E= -.80372977E+03 F= -.81159146E+03 E0= -.81159146E+03 EK= 0.78617E+01 SP= 0.00E+00 SK= 0.00E+00
1511 T= 522. E= -.80351633E+03 F= -.81127081E+03 E0= -.81127081E+03 EK= 0.77545E+01 SP= 0.00E+00 SK= 0.00E+00
1512 T= 541. E= -.80367999E+03 F= -.81172755E+03 E0= -.81172755E+03 EK= 0.80476E+01 SP= 0.00E+00 SK= 0.00E+00
1513 T= 510. E= -.80340458E+03 F= -.81098554E+03 E0= -.81098554E+03 EK= 0.75810E+01 SP= 0.00E+00 SK= 0.00E+00
1514 T= 495. E= -.80350542E+03 F= -.81085653E+03 E0= -.81085653E+03 EK= 0.73511E+01 SP= 0.00E+00 SK= 0.00E+00
1515 T= 481. E= -.80328609E+03 F= -.81044306E+03 E0= -.81044306E+03 EK= 0.71570E+01 SP= 0.00E+00 SK= 0.00E+00
1516 T= 479. E= -.80294462E+03 F= -.81006417E+03 E0= -.81006417E+03 EK= 0.71196E+01 SP= 0.00E+00 SK= 0.00E+00
1517 T= 500. E= -.80305592E+03 F= -.81049583E+03 E0= -.81049583E+03 EK= 0.74399E+01 SP= 0.00E+00 SK= 0.00E+00
1518 T= 513. E= -.80312997E+03 F= -.81076178E+03 E0= -.81076178E+03 EK= 0.76318E+01 SP= 0.00E+00 SK= 0.00E+00
1519 T= 549. E= -.80304602E+03 F= -.81120511E+03 E0= -.81120511E+03 EK= 0.81591E+01 SP= 0.00E+00 SK= 0.00E+00
1520 T= 565. E= -.80288059E+03 F= -.81127223E+03 E0= -.81127223E+03 EK= 0.83916E+01 SP= 0.00E+00 SK= 0.00E+00
1521 T= 539. E= -.80271494E+03 F= -.81073448E+03 E0= -.81073448E+03 EK= 0.80195E+01 SP= 0.00E+00 SK= 0.00E+00
1522 T= 513. E= -.80271540E+03 F= -.81033484E+03 E0= -.81033484E+03 EK= 0.76194E+01 SP= 0.00E+00 SK= 0.00E+00
1523 T= 465. E= -.80302873E+03 F= -.80994787E+03 E0= -.80994787E+03 EK= 0.69191E+01 SP= 0.00E+00 SK= 0.00E+00
1524 T= 473. E= -.80330757E+03 F= -.81034136E+03 E0= -.81034136E+03 EK= 0.70338E+01 SP= 0.00E+00 SK= 0.00E+00
1525 T= 531. E= -.80271563E+03 F= -.81061637E+03 E0= -.81061637E+03 EK= 0.79007E+01 SP= 0.00E+00 SK= 0.00E+00
1526 T= 568. E= -.80298645E+03 F= -.81142974E+03 E0= -.81142974E+03 EK= 0.84433E+01 SP= 0.00E+00 SK= 0.00E+00
1527 T= 583. E= -.80320747E+03 F= -.81187470E+03 E0= -.81187470E+03 EK= 0.86672E+01 SP= 0.00E+00 SK= 0.00E+00
1528 T= 574. E= -.80309795E+03 F= -.81162369E+03 E0= -.81162369E+03 EK= 0.85257E+01 SP= 0.00E+00 SK= 0.00E+00
1529 T= 562. E= -.80296857E+03 F= -.81132655E+03 E0= -.81132655E+03 EK= 0.83580E+01 SP= 0.00E+00 SK= 0.00E+00
1530 T= 533. E= -.80286752E+03 F= -.81079169E+03 E0= -.81079169E+03 EK= 0.79242E+01 SP= 0.00E+00 SK= 0.00E+00
1531 T= 516. E= -.80298805E+03 F= -.81065234E+03 E0= -.81065234E+03 EK= 0.76643E+01 SP= 0.00E+00 SK= 0.00E+00
1532 T= 519. E= -.80311678E+03 F= -.81083905E+03 E0= -.81083905E+03 EK= 0.77223E+01 SP= 0.00E+00 SK= 0.00E+00
1533 T= 536. E= -.80308276E+03 F= -.81104367E+03 E0= -.81104367E+03 EK= 0.79609E+01 SP= 0.00E+00 SK= 0.00E+00
1534 T= 549. E= -.80326985E+03 F= -.81143029E+03 E0= -.81143029E+03 EK= 0.81604E+01 SP= 0.00E+00 SK= 0.00E+00
1535 T= 518. E= -.80366272E+03 F= -.81135981E+03 E0= -.81135981E+03 EK= 0.76971E+01 SP= 0.00E+00 SK= 0.00E+00
1536 T= 506. E= -.80356497E+03 F= -.81108397E+03 E0= -.81108397E+03 EK= 0.75190E+01 SP= 0.00E+00 SK= 0.00E+00
1537 T= 509. E= -.80316569E+03 F= -.81073644E+03 E0= -.81073644E+03 EK= 0.75707E+01 SP= 0.00E+00 SK= 0.00E+00
1538 T= 529. E= -.80305974E+03 F= -.81091613E+03 E0= -.81091613E+03 EK= 0.78564E+01 SP= 0.00E+00 SK= 0.00E+00
1539 T= 569. E= -.80302230E+03 F= -.81148249E+03 E0= -.81148249E+03 EK= 0.84602E+01 SP= 0.00E+00 SK= 0.00E+00
1540 T= 541. E= -.80334535E+03 F= -.81138366E+03 E0= -.81138366E+03 EK= 0.80383E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.740750996921E+03 0.70170E+02 -0.13133E+04 2520 0.237E+02
DAV: 2 -0.818012680048E+03 -0.77262E+02 -0.77092E+02 3060 0.495E+01
DAV: 3 -0.818960784987E+03 -0.94810E+00 -0.94775E+00 3000 0.602E+00
DAV: 4 -0.818982077833E+03 -0.21293E-01 -0.21290E-01 3030 0.847E-01 0.179E+01
DAV: 5 -0.812609794055E+03 0.63723E+01 -0.74029E+00 3000 0.702E+00 0.965E+00
DAV: 6 -0.811311791673E+03 0.12980E+01 -0.88388E+00 2985 0.684E+00 0.290E+00
DAV: 7 -0.811359372431E+03 -0.47581E-01 -0.16759E+00 2925 0.299E+00 0.222E+00
DAV: 8 -0.811365446117E+03 -0.60737E-02 -0.19608E-01 3000 0.944E-01 0.124E+00
DAV: 9 -0.811364243619E+03 0.12025E-02 -0.49792E-02 3060 0.573E-01 0.690E-01
DAV: 10 -0.811360610487E+03 0.36331E-02 -0.26339E-02 3105 0.402E-01 0.270E-01
DAV: 11 -0.811360309380E+03 0.30111E-03 -0.82318E-03 3075 0.263E-01 0.167E-01
DAV: 12 -0.811360237182E+03 0.72198E-04 -0.28486E-03 3015 0.127E-01 0.114E-01
DAV: 13 -0.811360144679E+03 0.92503E-04 -0.61113E-04 3015 0.533E-02 0.740E-02
DAV: 14 -0.811360067516E+03 0.77164E-04 -0.41981E-04 3045 0.598E-02 0.374E-02
DAV: 15 -0.811360022677E+03 0.44838E-04 -0.15983E-04 3285 0.524E-02 0.223E-02
DAV: 16 -0.811360016556E+03 0.61211E-05 -0.11608E-04 3000 0.321E-02 0.127E-02
DAV: 17 -0.811360014211E+03 0.23446E-05 -0.21004E-05 2085 0.138E-02
1541 T= 503. E= -.80387993E+03 F= -.81136001E+03 E0= -.81138306E+03 EK= 0.74801E+01 SP= 0.00E+00 SK= 0.00E+00
1542 T= 504. E= -.80363353E+03 F= -.81112763E+03 E0= -.81112763E+03 EK= 0.74941E+01 SP= 0.00E+00 SK= 0.00E+00
1543 T= 543. E= -.80309362E+03 F= -.81116776E+03 E0= -.81116776E+03 EK= 0.80741E+01 SP= 0.00E+00 SK= 0.00E+00
1544 T= 542. E= -.80293661E+03 F= -.81098756E+03 E0= -.81098756E+03 EK= 0.80510E+01 SP= 0.00E+00 SK= 0.00E+00
1545 T= 517. E= -.80291001E+03 F= -.81060102E+03 E0= -.81060102E+03 EK= 0.76910E+01 SP= 0.00E+00 SK= 0.00E+00
1546 T= 515. E= -.80275223E+03 F= -.81041068E+03 E0= -.81041068E+03 EK= 0.76584E+01 SP= 0.00E+00 SK= 0.00E+00
1547 T= 504. E= -.80283943E+03 F= -.81032924E+03 E0= -.81032924E+03 EK= 0.74898E+01 SP= 0.00E+00 SK= 0.00E+00
1548 T= 518. E= -.80266025E+03 F= -.81036361E+03 E0= -.81036361E+03 EK= 0.77034E+01 SP= 0.00E+00 SK= 0.00E+00
1549 T= 554. E= -.80270630E+03 F= -.81094770E+03 E0= -.81094770E+03 EK= 0.82414E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.795201199620E+03 0.16159E+02 -0.54692E+03 2520 0.155E+02
DAV: 2 -0.814631761846E+03 -0.19431E+02 -0.19420E+02 3000 0.255E+01
DAV: 3 -0.814877868698E+03 -0.24611E+00 -0.24606E+00 2985 0.296E+00
DAV: 4 -0.814885484486E+03 -0.76158E-02 -0.76149E-02 3015 0.471E-01 0.143E+01
DAV: 5 -0.811297645764E+03 0.35878E+01 -0.43380E+00 2940 0.526E+00 0.770E+00
DAV: 6 -0.810515457113E+03 0.78219E+00 -0.52578E+00 2985 0.556E+00 0.209E+00
DAV: 7 -0.810582054295E+03 -0.66597E-01 -0.11706E+00 2955 0.236E+00 0.201E+00
DAV: 8 -0.810569508587E+03 0.12546E-01 -0.78532E-02 2985 0.680E-01 0.141E+00
DAV: 9 -0.810565542202E+03 0.39664E-02 -0.68097E-02 2985 0.630E-01 0.804E-01
DAV: 10 -0.810554616640E+03 0.10926E-01 -0.20324E-02 3015 0.517E-01 0.331E-01
DAV: 11 -0.810553982737E+03 0.63390E-03 -0.15975E-02 3030 0.319E-01 0.231E-01
DAV: 12 -0.810553929554E+03 0.53183E-04 -0.48189E-03 2970 0.157E-01 0.106E-01
DAV: 13 -0.810553822225E+03 0.10733E-03 -0.69271E-04 3000 0.636E-02 0.607E-02
DAV: 14 -0.810553756743E+03 0.65482E-04 -0.33219E-04 3135 0.630E-02 0.333E-02
DAV: 15 -0.810553732236E+03 0.24507E-04 -0.19885E-04 3465 0.497E-02 0.204E-02
DAV: 16 -0.810553732856E+03 -0.62001E-06 -0.96181E-05 3000 0.243E-02
1550 T= 540. E= -.80252115E+03 F= -.81055373E+03 E0= -.81058151E+03 EK= 0.80326E+01 SP= 0.00E+00 SK= 0.00E+00
1551 T= 523. E= -.80270670E+03 F= -.81047717E+03 E0= -.81047717E+03 EK= 0.77705E+01 SP= 0.00E+00 SK= 0.00E+00
1552 T= 525. E= -.80275057E+03 F= -.81054864E+03 E0= -.81054864E+03 EK= 0.77981E+01 SP= 0.00E+00 SK= 0.00E+00
1553 T= 542. E= -.80235321E+03 F= -.81041088E+03 E0= -.81041088E+03 EK= 0.80577E+01 SP= 0.00E+00 SK= 0.00E+00
1554 T= 559. E= -.80199218E+03 F= -.81029491E+03 E0= -.81029491E+03 EK= 0.83027E+01 SP= 0.00E+00 SK= 0.00E+00
1555 T= 563. E= -.80172125E+03 F= -.81009073E+03 E0= -.81009073E+03 EK= 0.83695E+01 SP= 0.00E+00 SK= 0.00E+00
1556 T= 525. E= -.80182860E+03 F= -.80963696E+03 E0= -.80963696E+03 EK= 0.78084E+01 SP= 0.00E+00 SK= 0.00E+00
1557 T= 525. E= -.80198510E+03 F= -.80978509E+03 E0= -.80978509E+03 EK= 0.78000E+01 SP= 0.00E+00 SK= 0.00E+00
1558 T= 529. E= -.80224245E+03 F= -.81010160E+03 E0= -.81010160E+03 EK= 0.78591E+01 SP= 0.00E+00 SK= 0.00E+00
1559 T= 570. E= -.80229812E+03 F= -.81076519E+03 E0= -.81076519E+03 EK= 0.84671E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787721540733E+03 0.22832E+02 -0.69112E+03 2520 0.174E+02
DAV: 2 -0.815244435148E+03 -0.27523E+02 -0.27509E+02 2970 0.302E+01
DAV: 3 -0.815580327446E+03 -0.33589E+00 -0.33582E+00 2955 0.349E+00
DAV: 4 -0.815590463060E+03 -0.10136E-01 -0.10134E-01 2985 0.557E-01 0.147E+01
DAV: 5 -0.811441044915E+03 0.41494E+01 -0.53543E+00 2925 0.593E+00 0.771E+00
DAV: 6 -0.810576846731E+03 0.86420E+00 -0.56516E+00 3015 0.565E+00 0.236E+00
DAV: 7 -0.810609348024E+03 -0.32501E-01 -0.10791E+00 2970 0.242E+00 0.202E+00
DAV: 8 -0.810606457056E+03 0.28910E-02 -0.13848E-01 2970 0.794E-01 0.116E+00
DAV: 9 -0.810603199380E+03 0.32577E-02 -0.32839E-02 2985 0.457E-01 0.585E-01
DAV: 10 -0.810600531916E+03 0.26675E-02 -0.18340E-02 3015 0.340E-01 0.263E-01
DAV: 11 -0.810600158945E+03 0.37297E-03 -0.87200E-03 3135 0.214E-01 0.170E-01
DAV: 12 -0.810600011785E+03 0.14716E-03 -0.24823E-03 3210 0.118E-01 0.113E-01
DAV: 13 -0.810599947858E+03 0.63927E-04 -0.42665E-04 2970 0.488E-02 0.567E-02
DAV: 14 -0.810599878925E+03 0.68932E-04 -0.24985E-04 3060 0.647E-02 0.246E-02
DAV: 15 -0.810599863015E+03 0.15910E-04 -0.16368E-04 3315 0.395E-02 0.185E-02
DAV: 16 -0.810599855638E+03 0.73768E-05 -0.52124E-05 2820 0.216E-02
1560 T= 575. E= -.80205876E+03 F= -.81059986E+03 E0= -.81062522E+03 EK= 0.85411E+01 SP= 0.00E+00 SK= 0.00E+00
1561 T= 547. E= -.80227030E+03 F= -.81040833E+03 E0= -.81040833E+03 EK= 0.81380E+01 SP= 0.00E+00 SK= 0.00E+00
1562 T= 526. E= -.80234243E+03 F= -.81015640E+03 E0= -.81015640E+03 EK= 0.78140E+01 SP= 0.00E+00 SK= 0.00E+00
1563 T= 488. E= -.80259281E+03 F= -.80984156E+03 E0= -.80984156E+03 EK= 0.72488E+01 SP= 0.00E+00 SK= 0.00E+00
1564 T= 512. E= -.80268631E+03 F= -.81030070E+03 E0= -.81030070E+03 EK= 0.76144E+01 SP= 0.00E+00 SK= 0.00E+00
1565 T= 540. E= -.80303207E+03 F= -.81106324E+03 E0= -.81106324E+03 EK= 0.80312E+01 SP= 0.00E+00 SK= 0.00E+00
1566 T= 573. E= -.80268633E+03 F= -.81119806E+03 E0= -.81119806E+03 EK= 0.85117E+01 SP= 0.00E+00 SK= 0.00E+00
1567 T= 581. E= -.80285934E+03 F= -.81149382E+03 E0= -.81149382E+03 EK= 0.86345E+01 SP= 0.00E+00 SK= 0.00E+00
1568 T= 552. E= -.80322473E+03 F= -.81142382E+03 E0= -.81142382E+03 EK= 0.81991E+01 SP= 0.00E+00 SK= 0.00E+00
1569 T= 518. E= -.80343716E+03 F= -.81113797E+03 E0= -.81113797E+03 EK= 0.77008E+01 SP= 0.00E+00 SK= 0.00E+00
1570 T= 540. E= -.80341207E+03 F= -.81143239E+03 E0= -.81143239E+03 EK= 0.80203E+01 SP= 0.00E+00 SK= 0.00E+00
1571 T= 558. E= -.80315938E+03 F= -.81145280E+03 E0= -.81145280E+03 EK= 0.82934E+01 SP= 0.00E+00 SK= 0.00E+00
1572 T= 571. E= -.80294979E+03 F= -.81144030E+03 E0= -.81144030E+03 EK= 0.84905E+01 SP= 0.00E+00 SK= 0.00E+00
1573 T= 583. E= -.80290408E+03 F= -.81156606E+03 E0= -.81156606E+03 EK= 0.86620E+01 SP= 0.00E+00 SK= 0.00E+00
1574 T= 575. E= -.80328724E+03 F= -.81183592E+03 E0= -.81183592E+03 EK= 0.85487E+01 SP= 0.00E+00 SK= 0.00E+00
1575 T= 570. E= -.80319578E+03 F= -.81166808E+03 E0= -.81166808E+03 EK= 0.84723E+01 SP= 0.00E+00 SK= 0.00E+00
1576 T= 577. E= -.80311816E+03 F= -.81169721E+03 E0= -.81169721E+03 EK= 0.85791E+01 SP= 0.00E+00 SK= 0.00E+00
1577 T= 578. E= -.80327233E+03 F= -.81186651E+03 E0= -.81186651E+03 EK= 0.85942E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739950537847E+03 0.70649E+02 -0.13393E+04 2520 0.241E+02
DAV: 2 -0.818929222132E+03 -0.78979E+02 -0.78862E+02 3105 0.510E+01
DAV: 3 -0.819910685947E+03 -0.98146E+00 -0.98117E+00 2970 0.606E+00
DAV: 4 -0.819933146665E+03 -0.22461E-01 -0.22457E-01 3105 0.865E-01 0.184E+01
DAV: 5 -0.812635895983E+03 0.72973E+01 -0.93222E+00 2940 0.770E+00 0.959E+00
DAV: 6 -0.811266753951E+03 0.13691E+01 -0.97161E+00 2970 0.697E+00 0.300E+00
DAV: 7 -0.811345770125E+03 -0.79016E-01 -0.16900E+00 2955 0.311E+00 0.231E+00
DAV: 8 -0.811354264839E+03 -0.84947E-02 -0.22840E-01 3015 0.114E+00 0.121E+00
DAV: 9 -0.811352242049E+03 0.20228E-02 -0.36915E-02 3045 0.520E-01 0.560E-01
DAV: 10 -0.811349647185E+03 0.25949E-02 -0.13098E-02 3045 0.359E-01 0.164E-01
DAV: 11 -0.811349933414E+03 -0.28623E-03 -0.74278E-03 3000 0.211E-01 0.135E-01
DAV: 12 -0.811349880782E+03 0.52632E-04 -0.73999E-04 2970 0.586E-02 0.965E-02
DAV: 13 -0.811349777029E+03 0.10375E-03 -0.26144E-04 3000 0.420E-02 0.424E-02
DAV: 14 -0.811349706359E+03 0.70670E-04 -0.21839E-04 3165 0.670E-02 0.294E-02
DAV: 15 -0.811349684096E+03 0.22263E-04 -0.18101E-04 3330 0.457E-02 0.184E-02
DAV: 16 -0.811349684593E+03 -0.49781E-06 -0.69009E-05 2910 0.194E-02
1578 T= 560. E= -.80303195E+03 F= -.81134968E+03 E0= -.81136344E+03 EK= 0.83177E+01 SP= 0.00E+00 SK= 0.00E+00
1579 T= 546. E= -.80315104E+03 F= -.81126743E+03 E0= -.81126743E+03 EK= 0.81164E+01 SP= 0.00E+00 SK= 0.00E+00
1580 T= 511. E= -.80335396E+03 F= -.81095111E+03 E0= -.81095111E+03 EK= 0.75972E+01 SP= 0.00E+00 SK= 0.00E+00
1581 T= 469. E= -.80377617E+03 F= -.81074761E+03 E0= -.81074761E+03 EK= 0.69714E+01 SP= 0.00E+00 SK= 0.00E+00
1582 T= 480. E= -.80322918E+03 F= -.81036270E+03 E0= -.81036270E+03 EK= 0.71335E+01 SP= 0.00E+00 SK= 0.00E+00
1583 T= 486. E= -.80254227E+03 F= -.80976167E+03 E0= -.80976167E+03 EK= 0.72194E+01 SP= 0.00E+00 SK= 0.00E+00
1584 T= 524. E= -.80238773E+03 F= -.81017574E+03 E0= -.81017574E+03 EK= 0.77880E+01 SP= 0.00E+00 SK= 0.00E+00
1585 T= 554. E= -.80169784E+03 F= -.80992668E+03 E0= -.80992668E+03 EK= 0.82288E+01 SP= 0.00E+00 SK= 0.00E+00
1586 T= 601. E= -.80157011E+03 F= -.81051031E+03 E0= -.81051031E+03 EK= 0.89402E+01 SP= 0.00E+00 SK= 0.00E+00
1587 T= 627. E= -.80170162E+03 F= -.81102037E+03 E0= -.81102037E+03 EK= 0.93188E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787241739268E+03 0.24108E+02 -0.68871E+03 2520 0.174E+02
DAV: 2 -0.814657547845E+03 -0.27416E+02 -0.27403E+02 3000 0.302E+01
DAV: 3 -0.814992138143E+03 -0.33459E+00 -0.33453E+00 2985 0.347E+00
DAV: 4 -0.815001917346E+03 -0.97792E-02 -0.97781E-02 3000 0.551E-01 0.146E+01
DAV: 5 -0.810806767913E+03 0.41951E+01 -0.56841E+00 2940 0.618E+00 0.760E+00
DAV: 6 -0.810040398199E+03 0.76637E+00 -0.55589E+00 3000 0.555E+00 0.248E+00
DAV: 7 -0.810074545113E+03 -0.34147E-01 -0.10594E+00 2970 0.226E+00 0.215E+00
DAV: 8 -0.810072428962E+03 0.21162E-02 -0.14915E-01 2940 0.836E-01 0.126E+00
DAV: 9 -0.810074903393E+03 -0.24744E-02 -0.37195E-02 3195 0.571E-01 0.636E-01
DAV: 10 -0.810071239533E+03 0.36639E-02 -0.14979E-02 3000 0.348E-01 0.247E-01
DAV: 11 -0.810070980197E+03 0.25934E-03 -0.75678E-03 3000 0.207E-01 0.131E-01
DAV: 12 -0.810070921163E+03 0.59034E-04 -0.15179E-03 2970 0.959E-02 0.634E-02
DAV: 13 -0.810070886050E+03 0.35113E-04 -0.25006E-04 3000 0.477E-02 0.349E-02
DAV: 14 -0.810070857262E+03 0.28788E-04 -0.11355E-04 3330 0.448E-02 0.196E-02
DAV: 15 -0.810070840580E+03 0.16682E-04 -0.56123E-05 2880 0.351E-02 0.102E-02
DAV: 16 -0.810070839310E+03 0.12703E-05 -0.46553E-05 2970 0.203E-02
1588 T= 583. E= -.80139877E+03 F= -.81007084E+03 E0= -.81009599E+03 EK= 0.86721E+01 SP= 0.00E+00 SK= 0.00E+00
1589 T= 582. E= -.80139054E+03 F= -.81003729E+03 E0= -.81003729E+03 EK= 0.86468E+01 SP= 0.00E+00 SK= 0.00E+00
1590 T= 594. E= -.80125595E+03 F= -.81007883E+03 E0= -.81007883E+03 EK= 0.88229E+01 SP= 0.00E+00 SK= 0.00E+00
1591 T= 570. E= -.80098863E+03 F= -.80946887E+03 E0= -.80946887E+03 EK= 0.84802E+01 SP= 0.00E+00 SK= 0.00E+00
1592 T= 617. E= -.80139274E+03 F= -.81056624E+03 E0= -.81056624E+03 EK= 0.91735E+01 SP= 0.00E+00 SK= 0.00E+00
1593 T= 580. E= -.80192063E+03 F= -.81054128E+03 E0= -.81054128E+03 EK= 0.86206E+01 SP= 0.00E+00 SK= 0.00E+00
1594 T= 548. E= -.80221409E+03 F= -.81035736E+03 E0= -.81035736E+03 EK= 0.81433E+01 SP= 0.00E+00 SK= 0.00E+00
1595 T= 562. E= -.80245239E+03 F= -.81079943E+03 E0= -.81079943E+03 EK= 0.83470E+01 SP= 0.00E+00 SK= 0.00E+00
1596 T= 553. E= -.80234457E+03 F= -.81056193E+03 E0= -.81056193E+03 EK= 0.82174E+01 SP= 0.00E+00 SK= 0.00E+00
1597 T= 576. E= -.80222847E+03 F= -.81079200E+03 E0= -.81079200E+03 EK= 0.85635E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.793387115751E+03 0.16684E+02 -0.57289E+03 2520 0.158E+02
DAV: 2 -0.814819677584E+03 -0.21433E+02 -0.21414E+02 3000 0.267E+01
DAV: 3 -0.815103435508E+03 -0.28376E+00 -0.28368E+00 2970 0.321E+00
DAV: 4 -0.815112731332E+03 -0.92958E-02 -0.92946E-02 3060 0.512E-01 0.149E+01
DAV: 5 -0.811390885146E+03 0.37218E+01 -0.44970E+00 2970 0.529E+00 0.812E+00
DAV: 6 -0.810604206793E+03 0.78668E+00 -0.55586E+00 2985 0.562E+00 0.211E+00
DAV: 7 -0.810663106619E+03 -0.58900E-01 -0.11402E+00 2955 0.237E+00 0.193E+00
DAV: 8 -0.810660557125E+03 0.25495E-02 -0.93923E-02 3000 0.708E-01 0.113E+00
DAV: 9 -0.810656501836E+03 0.40553E-02 -0.45878E-02 3060 0.496E-01 0.663E-01
DAV: 10 -0.810652477179E+03 0.40247E-02 -0.24753E-02 3045 0.359E-01 0.269E-01
DAV: 11 -0.810651464590E+03 0.10126E-02 -0.63648E-03 3075 0.262E-01 0.168E-01
DAV: 12 -0.810651377941E+03 0.86649E-04 -0.48218E-03 2970 0.180E-01 0.118E-01
DAV: 13 -0.810651267340E+03 0.11060E-03 -0.72226E-04 3000 0.657E-02 0.772E-02
DAV: 14 -0.810651068098E+03 0.19924E-03 -0.41496E-04 3000 0.675E-02 0.373E-02
DAV: 15 -0.810650945998E+03 0.12210E-03 -0.17035E-04 3510 0.796E-02 0.275E-02
DAV: 16 -0.810650904125E+03 0.41872E-04 -0.24335E-04 3540 0.661E-02 0.146E-02
DAV: 17 -0.810650911340E+03 -0.72150E-05 -0.12789E-04 2955 0.247E-02 0.181E-02
DAV: 18 -0.810650906182E+03 0.51583E-05 -0.38073E-06 1920 0.986E-03
1598 T= 567. E= -.80222651E+03 F= -.81065091E+03 E0= -.81067736E+03 EK= 0.84244E+01 SP= 0.00E+00 SK= 0.00E+00
1599 T= 540. E= -.80235971E+03 F= -.81038436E+03 E0= -.81038436E+03 EK= 0.80247E+01 SP= 0.00E+00 SK= 0.00E+00
1600 T= 505. E= -.80259574E+03 F= -.81009590E+03 E0= -.81009590E+03 EK= 0.75002E+01 SP= 0.00E+00 SK= 0.00E+00
1601 T= 520. E= -.80227550E+03 F= -.81001138E+03 E0= -.81001138E+03 EK= 0.77359E+01 SP= 0.00E+00 SK= 0.00E+00
1602 T= 559. E= -.80185796E+03 F= -.81016180E+03 E0= -.81016180E+03 EK= 0.83038E+01 SP= 0.00E+00 SK= 0.00E+00
1603 T= 566. E= -.80192469E+03 F= -.81034353E+03 E0= -.81034353E+03 EK= 0.84188E+01 SP= 0.00E+00 SK= 0.00E+00
1604 T= 598. E= -.80166103E+03 F= -.81055106E+03 E0= -.81055106E+03 EK= 0.88900E+01 SP= 0.00E+00 SK= 0.00E+00
1605 T= 626. E= -.80176269E+03 F= -.81107002E+03 E0= -.81107002E+03 EK= 0.93073E+01 SP= 0.00E+00 SK= 0.00E+00
1606 T= 610. E= -.80186200E+03 F= -.81092531E+03 E0= -.81092531E+03 EK= 0.90633E+01 SP= 0.00E+00 SK= 0.00E+00
1607 T= 601. E= -.80174743E+03 F= -.81067532E+03 E0= -.81067532E+03 EK= 0.89279E+01 SP= 0.00E+00 SK= 0.00E+00
1608 T= 555. E= -.80212781E+03 F= -.81038279E+03 E0= -.81038279E+03 EK= 0.82550E+01 SP= 0.00E+00 SK= 0.00E+00
1609 T= 558. E= -.80199169E+03 F= -.81029243E+03 E0= -.81029243E+03 EK= 0.83007E+01 SP= 0.00E+00 SK= 0.00E+00
1610 T= 534. E= -.80208645E+03 F= -.81002397E+03 E0= -.81002397E+03 EK= 0.79375E+01 SP= 0.00E+00 SK= 0.00E+00
1611 T= 494. E= -.80240366E+03 F= -.80975315E+03 E0= -.80975315E+03 EK= 0.73495E+01 SP= 0.00E+00 SK= 0.00E+00
1612 T= 510. E= -.80235718E+03 F= -.80994510E+03 E0= -.80994510E+03 EK= 0.75879E+01 SP= 0.00E+00 SK= 0.00E+00
1613 T= 528. E= -.80232558E+03 F= -.81017031E+03 E0= -.81017031E+03 EK= 0.78447E+01 SP= 0.00E+00 SK= 0.00E+00
1614 T= 548. E= -.80197652E+03 F= -.81012857E+03 E0= -.81012857E+03 EK= 0.81521E+01 SP= 0.00E+00 SK= 0.00E+00
1615 T= 591. E= -.80202782E+03 F= -.81080900E+03 E0= -.81080900E+03 EK= 0.87812E+01 SP= 0.00E+00 SK= 0.00E+00
1616 T= 567. E= -.80203575E+03 F= -.81046999E+03 E0= -.81046999E+03 EK= 0.84342E+01 SP= 0.00E+00 SK= 0.00E+00
1617 T= 561. E= -.80211742E+03 F= -.81045843E+03 E0= -.81045843E+03 EK= 0.83410E+01 SP= 0.00E+00 SK= 0.00E+00
1618 T= 534. E= -.80265978E+03 F= -.81059213E+03 E0= -.81059213E+03 EK= 0.79323E+01 SP= 0.00E+00 SK= 0.00E+00
1619 T= 492. E= -.80306022E+03 F= -.81037728E+03 E0= -.81037728E+03 EK= 0.73171E+01 SP= 0.00E+00 SK= 0.00E+00
1620 T= 527. E= -.80284526E+03 F= -.81067717E+03 E0= -.81067717E+03 EK= 0.78319E+01 SP= 0.00E+00 SK= 0.00E+00
1621 T= 584. E= -.80238356E+03 F= -.81106755E+03 E0= -.81106755E+03 EK= 0.86840E+01 SP= 0.00E+00 SK= 0.00E+00
1622 T= 612. E= -.80219368E+03 F= -.81129098E+03 E0= -.81129098E+03 EK= 0.90973E+01 SP= 0.00E+00 SK= 0.00E+00
1623 T= 621. E= -.80227072E+03 F= -.81150884E+03 E0= -.81150884E+03 EK= 0.92381E+01 SP= 0.00E+00 SK= 0.00E+00
1624 T= 619. E= -.80214013E+03 F= -.81134082E+03 E0= -.81134082E+03 EK= 0.92007E+01 SP= 0.00E+00 SK= 0.00E+00
1625 T= 584. E= -.80183218E+03 F= -.81050857E+03 E0= -.81050857E+03 EK= 0.86764E+01 SP= 0.00E+00 SK= 0.00E+00
1626 T= 532. E= -.80170829E+03 F= -.80961796E+03 E0= -.80961796E+03 EK= 0.79097E+01 SP= 0.00E+00 SK= 0.00E+00
1627 T= 485. E= -.80141794E+03 F= -.80862201E+03 E0= -.80862201E+03 EK= 0.72041E+01 SP= 0.00E+00 SK= 0.00E+00
1628 T= 498. E= -.80141503E+03 F= -.80881931E+03 E0= -.80881931E+03 EK= 0.74043E+01 SP= 0.00E+00 SK= 0.00E+00
1629 T= 526. E= -.80141424E+03 F= -.80924012E+03 E0= -.80924012E+03 EK= 0.78259E+01 SP= 0.00E+00 SK= 0.00E+00
1630 T= 591. E= -.80139222E+03 F= -.81018041E+03 E0= -.81018041E+03 EK= 0.87882E+01 SP= 0.00E+00 SK= 0.00E+00
1631 T= 592. E= -.80188866E+03 F= -.81069202E+03 E0= -.81069202E+03 EK= 0.88034E+01 SP= 0.00E+00 SK= 0.00E+00
1632 T= 589. E= -.80237779E+03 F= -.81113428E+03 E0= -.81113428E+03 EK= 0.87565E+01 SP= 0.00E+00 SK= 0.00E+00
1633 T= 547. E= -.80267883E+03 F= -.81081053E+03 E0= -.81081053E+03 EK= 0.81317E+01 SP= 0.00E+00 SK= 0.00E+00
1634 T= 528. E= -.80276460E+03 F= -.81061737E+03 E0= -.81061737E+03 EK= 0.78528E+01 SP= 0.00E+00 SK= 0.00E+00
1635 T= 533. E= -.80282059E+03 F= -.81074234E+03 E0= -.81074234E+03 EK= 0.79217E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.702214378054E+03 0.10844E+03 -0.17435E+04 2520 0.274E+02
DAV: 2 -0.818613269197E+03 -0.11640E+03 -0.11623E+03 3030 0.624E+01
DAV: 3 -0.820212814752E+03 -0.15995E+01 -0.15990E+01 2985 0.778E+00
DAV: 4 -0.820250323645E+03 -0.37509E-01 -0.37503E-01 3000 0.113E+00 0.206E+01
DAV: 5 -0.811820826263E+03 0.84295E+01 -0.11071E+01 2955 0.855E+00 0.108E+01
DAV: 6 -0.810222458392E+03 0.15984E+01 -0.10666E+01 2985 0.735E+00 0.369E+00
DAV: 7 -0.810285536778E+03 -0.63078E-01 -0.17550E+00 2985 0.313E+00 0.273E+00
DAV: 8 -0.810297724280E+03 -0.12188E-01 -0.30969E-01 2940 0.118E+00 0.152E+00
DAV: 9 -0.810305004387E+03 -0.72801E-02 -0.83292E-02 3360 0.780E-01 0.927E-01
DAV: 10 -0.810297520776E+03 0.74836E-02 -0.44936E-02 3540 0.497E-01 0.416E-01
DAV: 11 -0.810296156485E+03 0.13643E-02 -0.12562E-02 2985 0.300E-01 0.177E-01
DAV: 12 -0.810296282668E+03 -0.12618E-03 -0.57523E-03 2955 0.170E-01 0.109E-01
DAV: 13 -0.810296250235E+03 0.32433E-04 -0.76239E-04 3120 0.587E-02 0.675E-02
DAV: 14 -0.810296235945E+03 0.14290E-04 -0.28880E-04 3165 0.511E-02 0.317E-02
DAV: 15 -0.810296230932E+03 0.50128E-05 -0.16000E-04 3195 0.392E-02 0.179E-02
DAV: 16 -0.810296228687E+03 0.22446E-05 -0.56690E-05 2910 0.209E-02
1636 T= 488. E= -.80303664E+03 F= -.81029623E+03 E0= -.81033646E+03 EK= 0.72596E+01 SP= 0.00E+00 SK= 0.00E+00
1637 T= 485. E= -.80332644E+03 F= -.81053829E+03 E0= -.81053829E+03 EK= 0.72118E+01 SP= 0.00E+00 SK= 0.00E+00
1638 T= 462. E= -.80356993E+03 F= -.81044461E+03 E0= -.81044461E+03 EK= 0.68747E+01 SP= 0.00E+00 SK= 0.00E+00
1639 T= 465. E= -.80349655E+03 F= -.81041183E+03 E0= -.81041183E+03 EK= 0.69153E+01 SP= 0.00E+00 SK= 0.00E+00
1640 T= 517. E= -.80325389E+03 F= -.81093728E+03 E0= -.81093728E+03 EK= 0.76834E+01 SP= 0.00E+00 SK= 0.00E+00
1641 T= 536. E= -.80292962E+03 F= -.81088984E+03 E0= -.81088984E+03 EK= 0.79602E+01 SP= 0.00E+00 SK= 0.00E+00
1642 T= 570. E= -.80275495E+03 F= -.81123034E+03 E0= -.81123034E+03 EK= 0.84754E+01 SP= 0.00E+00 SK= 0.00E+00
1643 T= 568. E= -.80288064E+03 F= -.81131929E+03 E0= -.81131929E+03 EK= 0.84387E+01 SP= 0.00E+00 SK= 0.00E+00
1644 T= 532. E= -.80274993E+03 F= -.81065953E+03 E0= -.81065953E+03 EK= 0.79096E+01 SP= 0.00E+00 SK= 0.00E+00
1645 T= 554. E= -.80252578E+03 F= -.81076339E+03 E0= -.81076339E+03 EK= 0.82376E+01 SP= 0.00E+00 SK= 0.00E+00
1646 T= 570. E= -.80215896E+03 F= -.81063643E+03 E0= -.81063643E+03 EK= 0.84775E+01 SP= 0.00E+00 SK= 0.00E+00
1647 T= 581. E= -.80193089E+03 F= -.81056270E+03 E0= -.81056270E+03 EK= 0.86318E+01 SP= 0.00E+00 SK= 0.00E+00
1648 T= 590. E= -.80188856E+03 F= -.81066230E+03 E0= -.81066230E+03 EK= 0.87737E+01 SP= 0.00E+00 SK= 0.00E+00
1649 T= 585. E= -.80175581E+03 F= -.81045636E+03 E0= -.81045636E+03 EK= 0.87006E+01 SP= 0.00E+00 SK= 0.00E+00
1650 T= 613. E= -.80163461E+03 F= -.81074493E+03 E0= -.81074493E+03 EK= 0.91103E+01 SP= 0.00E+00 SK= 0.00E+00
1651 T= 606. E= -.80184984E+03 F= -.81085301E+03 E0= -.81085301E+03 EK= 0.90032E+01 SP= 0.00E+00 SK= 0.00E+00
1652 T= 598. E= -.80188103E+03 F= -.81077188E+03 E0= -.81077188E+03 EK= 0.88908E+01 SP= 0.00E+00 SK= 0.00E+00
1653 T= 602. E= -.80188943E+03 F= -.81083086E+03 E0= -.81083086E+03 EK= 0.89414E+01 SP= 0.00E+00 SK= 0.00E+00
1654 T= 577. E= -.80209637E+03 F= -.81067294E+03 E0= -.81067294E+03 EK= 0.85766E+01 SP= 0.00E+00 SK= 0.00E+00
1655 T= 566. E= -.80238471E+03 F= -.81079102E+03 E0= -.81079102E+03 EK= 0.84063E+01 SP= 0.00E+00 SK= 0.00E+00
1656 T= 562. E= -.80281032E+03 F= -.81115725E+03 E0= -.81115725E+03 EK= 0.83469E+01 SP= 0.00E+00 SK= 0.00E+00
1657 T= 571. E= -.80302214E+03 F= -.81151330E+03 E0= -.81151330E+03 EK= 0.84912E+01 SP= 0.00E+00 SK= 0.00E+00
1658 T= 573. E= -.80278812E+03 F= -.81130625E+03 E0= -.81130625E+03 EK= 0.85181E+01 SP= 0.00E+00 SK= 0.00E+00
1659 T= 559. E= -.80293476E+03 F= -.81124634E+03 E0= -.81124634E+03 EK= 0.83116E+01 SP= 0.00E+00 SK= 0.00E+00
1660 T= 545. E= -.80310009E+03 F= -.81119810E+03 E0= -.81119810E+03 EK= 0.80980E+01 SP= 0.00E+00 SK= 0.00E+00
1661 T= 517. E= -.80344586E+03 F= -.81113335E+03 E0= -.81113335E+03 EK= 0.76875E+01 SP= 0.00E+00 SK= 0.00E+00
1662 T= 488. E= -.80385692E+03 F= -.81110838E+03 E0= -.81110838E+03 EK= 0.72515E+01 SP= 0.00E+00 SK= 0.00E+00
1663 T= 484. E= -.80416168E+03 F= -.81136252E+03 E0= -.81136252E+03 EK= 0.72008E+01 SP= 0.00E+00 SK= 0.00E+00
1664 T= 488. E= -.80438054E+03 F= -.81163220E+03 E0= -.81163220E+03 EK= 0.72517E+01 SP= 0.00E+00 SK= 0.00E+00
1665 T= 487. E= -.80481982E+03 F= -.81206634E+03 E0= -.81206634E+03 EK= 0.72465E+01 SP= 0.00E+00 SK= 0.00E+00
1666 T= 467. E= -.80513234E+03 F= -.81206896E+03 E0= -.81206896E+03 EK= 0.69366E+01 SP= 0.00E+00 SK= 0.00E+00
1667 T= 472. E= -.80532060E+03 F= -.81233659E+03 E0= -.81233659E+03 EK= 0.70160E+01 SP= 0.00E+00 SK= 0.00E+00
1668 T= 477. E= -.80499172E+03 F= -.81208017E+03 E0= -.81208017E+03 EK= 0.70884E+01 SP= 0.00E+00 SK= 0.00E+00
1669 T= 468. E= -.80477802E+03 F= -.81173133E+03 E0= -.81173133E+03 EK= 0.69533E+01 SP= 0.00E+00 SK= 0.00E+00
1670 T= 472. E= -.80474518E+03 F= -.81175625E+03 E0= -.81175625E+03 EK= 0.70111E+01 SP= 0.00E+00 SK= 0.00E+00
1671 T= 503. E= -.80427152E+03 F= -.81174230E+03 E0= -.81174230E+03 EK= 0.74708E+01 SP= 0.00E+00 SK= 0.00E+00
1672 T= 524. E= -.80390583E+03 F= -.81169622E+03 E0= -.81169622E+03 EK= 0.77904E+01 SP= 0.00E+00 SK= 0.00E+00
1673 T= 550. E= -.80346414E+03 F= -.81163448E+03 E0= -.81163448E+03 EK= 0.81703E+01 SP= 0.00E+00 SK= 0.00E+00
1674 T= 540. E= -.80321480E+03 F= -.81124307E+03 E0= -.81124307E+03 EK= 0.80283E+01 SP= 0.00E+00 SK= 0.00E+00
1675 T= 537. E= -.80331324E+03 F= -.81129622E+03 E0= -.81129622E+03 EK= 0.79830E+01 SP= 0.00E+00 SK= 0.00E+00
1676 T= 554. E= -.80275757E+03 F= -.81099749E+03 E0= -.81099749E+03 EK= 0.82399E+01 SP= 0.00E+00 SK= 0.00E+00
1677 T= 568. E= -.80244330E+03 F= -.81088259E+03 E0= -.81088259E+03 EK= 0.84393E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.678499916722E+03 0.13180E+03 -0.18616E+04 2520 0.282E+02
DAV: 2 -0.820523985421E+03 -0.14202E+03 -0.14157E+03 3090 0.673E+01
DAV: 3 -0.822610927681E+03 -0.20869E+01 -0.20862E+01 2955 0.880E+00
DAV: 4 -0.822654462621E+03 -0.43535E-01 -0.43529E-01 3090 0.121E+00 0.224E+01
DAV: 5 -0.812544243787E+03 0.10110E+02 -0.12853E+01 2940 0.947E+00 0.119E+01
DAV: 6 -0.810712942895E+03 0.18313E+01 -0.13685E+01 3000 0.823E+00 0.394E+00
DAV: 7 -0.810795234141E+03 -0.82291E-01 -0.23477E+00 3000 0.374E+00 0.281E+00
DAV: 8 -0.810811452335E+03 -0.16218E-01 -0.40915E-01 2970 0.139E+00 0.154E+00
DAV: 9 -0.810815228912E+03 -0.37766E-02 -0.78558E-02 3225 0.863E-01 0.916E-01
DAV: 10 -0.810812509562E+03 0.27193E-02 -0.42534E-02 3180 0.523E-01 0.432E-01
DAV: 11 -0.810810294586E+03 0.22150E-02 -0.14262E-02 3225 0.364E-01 0.168E-01
DAV: 12 -0.810810397463E+03 -0.10288E-03 -0.65672E-03 2955 0.185E-01 0.111E-01
DAV: 13 -0.810810266908E+03 0.13055E-03 -0.47953E-04 3000 0.609E-02 0.677E-02
DAV: 14 -0.810810082651E+03 0.18426E-03 -0.32563E-04 3345 0.952E-02 0.253E-02
DAV: 15 -0.810810015951E+03 0.66700E-04 -0.24381E-04 3180 0.719E-02 0.234E-02
DAV: 16 -0.810810003018E+03 0.12933E-04 -0.20294E-04 3090 0.463E-02 0.147E-02
DAV: 17 -0.810809999738E+03 0.32799E-05 -0.32395E-05 2430 0.154E-02
1678 T= 571. E= -.80231999E+03 F= -.81081000E+03 E0= -.81084345E+03 EK= 0.84900E+01 SP= 0.00E+00 SK= 0.00E+00
1679 T= 594. E= -.80211180E+03 F= -.81094676E+03 E0= -.81094676E+03 EK= 0.88350E+01 SP= 0.00E+00 SK= 0.00E+00
1680 T= 595. E= -.80185467E+03 F= -.81069344E+03 E0= -.81069344E+03 EK= 0.88388E+01 SP= 0.00E+00 SK= 0.00E+00
1681 T= 585. E= -.80199526E+03 F= -.81069024E+03 E0= -.81069024E+03 EK= 0.86950E+01 SP= 0.00E+00 SK= 0.00E+00
1682 T= 562. E= -.80188778E+03 F= -.81023586E+03 E0= -.81023586E+03 EK= 0.83481E+01 SP= 0.00E+00 SK= 0.00E+00
1683 T= 560. E= -.80180861E+03 F= -.81012734E+03 E0= -.81012734E+03 EK= 0.83187E+01 SP= 0.00E+00 SK= 0.00E+00
1684 T= 547. E= -.80189633E+03 F= -.81002079E+03 E0= -.81002079E+03 EK= 0.81245E+01 SP= 0.00E+00 SK= 0.00E+00
1685 T= 546. E= -.80150652E+03 F= -.80962442E+03 E0= -.80962442E+03 EK= 0.81179E+01 SP= 0.00E+00 SK= 0.00E+00
1686 T= 586. E= -.80128233E+03 F= -.80999839E+03 E0= -.80999839E+03 EK= 0.87161E+01 SP= 0.00E+00 SK= 0.00E+00
1687 T= 585. E= -.80120534E+03 F= -.80989681E+03 E0= -.80989681E+03 EK= 0.86915E+01 SP= 0.00E+00 SK= 0.00E+00
1688 T= 583. E= -.80140081E+03 F= -.81007110E+03 E0= -.81007110E+03 EK= 0.86703E+01 SP= 0.00E+00 SK= 0.00E+00
1689 T= 623. E= -.80118174E+03 F= -.81044568E+03 E0= -.81044568E+03 EK= 0.92639E+01 SP= 0.00E+00 SK= 0.00E+00
1690 T= 652. E= -.80025415E+03 F= -.80994930E+03 E0= -.80994930E+03 EK= 0.96951E+01 SP= 0.00E+00 SK= 0.00E+00
1691 T= 677. E= -.80044473E+03 F= -.81051103E+03 E0= -.81051103E+03 EK= 0.10066E+02 SP= 0.00E+00 SK= 0.00E+00
1692 T= 634. E= -.80092057E+03 F= -.81033926E+03 E0= -.81033926E+03 EK= 0.94187E+01 SP= 0.00E+00 SK= 0.00E+00
1693 T= 622. E= -.80129577E+03 F= -.81054032E+03 E0= -.81054032E+03 EK= 0.92445E+01 SP= 0.00E+00 SK= 0.00E+00
1694 T= 616. E= -.80216873E+03 F= -.81132101E+03 E0= -.81132101E+03 EK= 0.91523E+01 SP= 0.00E+00 SK= 0.00E+00
1695 T= 576. E= -.80285125E+03 F= -.81140697E+03 E0= -.81140697E+03 EK= 0.85557E+01 SP= 0.00E+00 SK= 0.00E+00
1696 T= 512. E= -.80352158E+03 F= -.81112660E+03 E0= -.81112660E+03 EK= 0.76050E+01 SP= 0.00E+00 SK= 0.00E+00
1697 T= 463. E= -.80398582E+03 F= -.81087411E+03 E0= -.81087411E+03 EK= 0.68883E+01 SP= 0.00E+00 SK= 0.00E+00
1698 T= 486. E= -.80348821E+03 F= -.81071192E+03 E0= -.81071192E+03 EK= 0.72237E+01 SP= 0.00E+00 SK= 0.00E+00
1699 T= 505. E= -.80324429E+03 F= -.81075340E+03 E0= -.81075340E+03 EK= 0.75091E+01 SP= 0.00E+00 SK= 0.00E+00
1700 T= 533. E= -.80295454E+03 F= -.81088480E+03 E0= -.81088480E+03 EK= 0.79303E+01 SP= 0.00E+00 SK= 0.00E+00
1701 T= 544. E= -.80286972E+03 F= -.81095466E+03 E0= -.81095466E+03 EK= 0.80849E+01 SP= 0.00E+00 SK= 0.00E+00
1702 T= 558. E= -.80311832E+03 F= -.81140687E+03 E0= -.81140687E+03 EK= 0.82885E+01 SP= 0.00E+00 SK= 0.00E+00
1703 T= 564. E= -.80338928E+03 F= -.81177688E+03 E0= -.81177688E+03 EK= 0.83876E+01 SP= 0.00E+00 SK= 0.00E+00
1704 T= 570. E= -.80331775E+03 F= -.81178817E+03 E0= -.81178817E+03 EK= 0.84704E+01 SP= 0.00E+00 SK= 0.00E+00
1705 T= 592. E= -.80311698E+03 F= -.81191449E+03 E0= -.81191449E+03 EK= 0.87975E+01 SP= 0.00E+00 SK= 0.00E+00
1706 T= 625. E= -.80301233E+03 F= -.81230280E+03 E0= -.81230280E+03 EK= 0.92905E+01 SP= 0.00E+00 SK= 0.00E+00
1707 T= 604. E= -.80287418E+03 F= -.81184947E+03 E0= -.81184947E+03 EK= 0.89753E+01 SP= 0.00E+00 SK= 0.00E+00
1708 T= 589. E= -.80332555E+03 F= -.81208742E+03 E0= -.81208742E+03 EK= 0.87619E+01 SP= 0.00E+00 SK= 0.00E+00
1709 T= 555. E= -.80356677E+03 F= -.81181907E+03 E0= -.81181907E+03 EK= 0.82523E+01 SP= 0.00E+00 SK= 0.00E+00
1710 T= 566. E= -.80329525E+03 F= -.81170750E+03 E0= -.81170750E+03 EK= 0.84122E+01 SP= 0.00E+00 SK= 0.00E+00
1711 T= 576. E= -.80291199E+03 F= -.81146912E+03 E0= -.81146912E+03 EK= 0.85571E+01 SP= 0.00E+00 SK= 0.00E+00
1712 T= 580. E= -.80266382E+03 F= -.81129245E+03 E0= -.81129245E+03 EK= 0.86286E+01 SP= 0.00E+00 SK= 0.00E+00
1713 T= 612. E= -.80226252E+03 F= -.81135583E+03 E0= -.81135583E+03 EK= 0.90933E+01 SP= 0.00E+00 SK= 0.00E+00
1714 T= 627. E= -.80163490E+03 F= -.81095555E+03 E0= -.81095555E+03 EK= 0.93207E+01 SP= 0.00E+00 SK= 0.00E+00
1715 T= 654. E= -.80197064E+03 F= -.81169574E+03 E0= -.81169574E+03 EK= 0.97251E+01 SP= 0.00E+00 SK= 0.00E+00
1716 T= 672. E= -.80171397E+03 F= -.81170349E+03 E0= -.81170349E+03 EK= 0.99895E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.688769017586E+03 0.12204E+03 -0.18854E+04 2520 0.284E+02
DAV: 2 -0.819806867771E+03 -0.13104E+03 -0.13077E+03 2940 0.653E+01
DAV: 3 -0.821815931029E+03 -0.20091E+01 -0.20081E+01 3000 0.880E+00
DAV: 4 -0.821864201245E+03 -0.48270E-01 -0.48261E-01 2970 0.126E+00 0.219E+01
DAV: 5 -0.812778119698E+03 0.90861E+01 -0.11795E+01 2940 0.858E+00 0.117E+01
DAV: 6 -0.810997636974E+03 0.17805E+01 -0.11579E+01 3000 0.767E+00 0.369E+00
DAV: 7 -0.811114190319E+03 -0.11655E+00 -0.22389E+00 3000 0.373E+00 0.270E+00
DAV: 8 -0.811124691582E+03 -0.10501E-01 -0.41298E-01 3105 0.126E+00 0.163E+00
DAV: 9 -0.811117376361E+03 0.73152E-02 -0.66087E-02 3045 0.770E-01 0.946E-01
DAV: 10 -0.811110564092E+03 0.68123E-02 -0.40100E-02 3075 0.500E-01 0.359E-01
DAV: 11 -0.811109094346E+03 0.14697E-02 -0.16407E-02 3120 0.372E-01 0.192E-01
DAV: 12 -0.811109139502E+03 -0.45156E-04 -0.65094E-03 2940 0.179E-01 0.130E-01
DAV: 13 -0.811109024196E+03 0.11531E-03 -0.58485E-04 3000 0.610E-02 0.840E-02
DAV: 14 -0.811108844678E+03 0.17952E-03 -0.40958E-04 3135 0.819E-02 0.319E-02
DAV: 15 -0.811108799305E+03 0.45374E-04 -0.27218E-04 3240 0.623E-02 0.305E-02
DAV: 16 -0.811108792166E+03 0.71386E-05 -0.18746E-04 3000 0.374E-02 0.161E-02
DAV: 17 -0.811108791632E+03 0.53386E-06 -0.22719E-05 1950 0.108E-02
1717 T= 639. E= -.80160579E+03 F= -.81110879E+03 E0= -.81113510E+03 EK= 0.95030E+01 SP= 0.00E+00 SK= 0.00E+00
1718 T= 622. E= -.80212580E+03 F= -.81137901E+03 E0= -.81137901E+03 EK= 0.92532E+01 SP= 0.00E+00 SK= 0.00E+00
1719 T= 585. E= -.80273725E+03 F= -.81143747E+03 E0= -.81143747E+03 EK= 0.87002E+01 SP= 0.00E+00 SK= 0.00E+00
1720 T= 530. E= -.80247607E+03 F= -.81034780E+03 E0= -.81034780E+03 EK= 0.78717E+01 SP= 0.00E+00 SK= 0.00E+00
1721 T= 546. E= -.80269434E+03 F= -.81081356E+03 E0= -.81081356E+03 EK= 0.81192E+01 SP= 0.00E+00 SK= 0.00E+00
1722 T= 529. E= -.80229519E+03 F= -.81016340E+03 E0= -.81016340E+03 EK= 0.78682E+01 SP= 0.00E+00 SK= 0.00E+00
1723 T= 540. E= -.80209687E+03 F= -.81013083E+03 E0= -.81013083E+03 EK= 0.80340E+01 SP= 0.00E+00 SK= 0.00E+00
1724 T= 578. E= -.80230424E+03 F= -.81090105E+03 E0= -.81090105E+03 EK= 0.85968E+01 SP= 0.00E+00 SK= 0.00E+00
1725 T= 533. E= -.80249248E+03 F= -.81041766E+03 E0= -.81041766E+03 EK= 0.79252E+01 SP= 0.00E+00 SK= 0.00E+00
1726 T= 565. E= -.80268267E+03 F= -.81108781E+03 E0= -.81108781E+03 EK= 0.84051E+01 SP= 0.00E+00 SK= 0.00E+00
1727 T= 571. E= -.80222767E+03 F= -.81070984E+03 E0= -.81070984E+03 EK= 0.84822E+01 SP= 0.00E+00 SK= 0.00E+00
1728 T= 532. E= -.80251119E+03 F= -.81042185E+03 E0= -.81042185E+03 EK= 0.79107E+01 SP= 0.00E+00 SK= 0.00E+00
1729 T= 555. E= -.80266557E+03 F= -.81092269E+03 E0= -.81092269E+03 EK= 0.82571E+01 SP= 0.00E+00 SK= 0.00E+00
1730 T= 591. E= -.80263477E+03 F= -.81142360E+03 E0= -.81142360E+03 EK= 0.87888E+01 SP= 0.00E+00 SK= 0.00E+00
1731 T= 595. E= -.80241591E+03 F= -.81126259E+03 E0= -.81126259E+03 EK= 0.88467E+01 SP= 0.00E+00 SK= 0.00E+00
1732 T= 637. E= -.80254157E+03 F= -.81201249E+03 E0= -.81201249E+03 EK= 0.94709E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.747829577398E+03 0.63279E+02 -0.11691E+04 2520 0.226E+02
DAV: 2 -0.817130028809E+03 -0.69300E+02 -0.69195E+02 3090 0.470E+01
DAV: 3 -0.817964985295E+03 -0.83496E+00 -0.83470E+00 2985 0.565E+00
DAV: 4 -0.817982906233E+03 -0.17921E-01 -0.17919E-01 3045 0.785E-01 0.170E+01
DAV: 5 -0.812099927699E+03 0.58830E+01 -0.75340E+00 3000 0.695E+00 0.899E+00
DAV: 6 -0.810891649083E+03 0.12083E+01 -0.78218E+00 2985 0.627E+00 0.282E+00
DAV: 7 -0.810968505542E+03 -0.76856E-01 -0.14700E+00 2970 0.286E+00 0.207E+00
DAV: 8 -0.810971509634E+03 -0.30041E-02 -0.14931E-01 2955 0.909E-01 0.125E+00
DAV: 9 -0.810969101477E+03 0.24082E-02 -0.52842E-02 2985 0.677E-01 0.698E-01
DAV: 10 -0.810964489208E+03 0.46123E-02 -0.22962E-02 2955 0.442E-01 0.256E-01
DAV: 11 -0.810964114346E+03 0.37486E-03 -0.11200E-02 3030 0.267E-01 0.116E-01
DAV: 12 -0.810964104801E+03 0.95450E-05 -0.17095E-03 3000 0.105E-01 0.744E-02
DAV: 13 -0.810963980293E+03 0.12451E-03 -0.20488E-04 3270 0.624E-02 0.480E-02
DAV: 14 -0.810963727799E+03 0.25249E-03 0.37821E-06 4005 0.106E-01 0.322E-02
DAV: 15 -0.810963607268E+03 0.12053E-03 -0.35731E-04 3090 0.725E-02 0.279E-02
DAV: 16 -0.810963495855E+03 0.11141E-03 -0.47520E-05 3585 0.621E-02 0.208E-02
DAV: 17 -0.810963319809E+03 0.17605E-03 0.14173E-04 4080 0.111E-01 0.153E-02
DAV: 18 -0.810963284787E+03 0.35022E-04 -0.31268E-04 3585 0.107E-01 0.185E-02
DAV: 19 -0.810963311240E+03 -0.26454E-04 -0.32097E-04 2955 0.437E-02 0.305E-02
DAV: 20 -0.810963310539E+03 0.70177E-06 -0.28863E-05 2400 0.104E-02
1733 T= 576. E= -.80240375E+03 F= -.81096331E+03 E0= -.81099823E+03 EK= 0.85596E+01 SP= 0.00E+00 SK= 0.00E+00
1734 T= 522. E= -.80277631E+03 F= -.81053868E+03 E0= -.81053868E+03 EK= 0.77624E+01 SP= 0.00E+00 SK= 0.00E+00
1735 T= 524. E= -.80288740E+03 F= -.81066972E+03 E0= -.81066972E+03 EK= 0.77823E+01 SP= 0.00E+00 SK= 0.00E+00
1736 T= 480. E= -.80197491E+03 F= -.80910641E+03 E0= -.80910641E+03 EK= 0.71315E+01 SP= 0.00E+00 SK= 0.00E+00
1737 T= 558. E= -.80255194E+03 F= -.81084311E+03 E0= -.81084311E+03 EK= 0.82912E+01 SP= 0.00E+00 SK= 0.00E+00
1738 T= 562. E= -.80279883E+03 F= -.81115718E+03 E0= -.81115718E+03 EK= 0.83583E+01 SP= 0.00E+00 SK= 0.00E+00
1739 T= 552. E= -.80288889E+03 F= -.81109194E+03 E0= -.81109194E+03 EK= 0.82031E+01 SP= 0.00E+00 SK= 0.00E+00
1740 T= 604. E= -.80287256E+03 F= -.81184405E+03 E0= -.81184405E+03 EK= 0.89715E+01 SP= 0.00E+00 SK= 0.00E+00
1741 T= 569. E= -.80296951E+03 F= -.81142649E+03 E0= -.81142649E+03 EK= 0.84570E+01 SP= 0.00E+00 SK= 0.00E+00
1742 T= 557. E= -.80278270E+03 F= -.81106940E+03 E0= -.81106940E+03 EK= 0.82867E+01 SP= 0.00E+00 SK= 0.00E+00
1743 T= 609. E= -.80264933E+03 F= -.81170104E+03 E0= -.81170104E+03 EK= 0.90517E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.786324143029E+03 0.24639E+02 -0.73677E+03 2520 0.180E+02
DAV: 2 -0.816660872769E+03 -0.30337E+02 -0.30317E+02 2985 0.317E+01
DAV: 3 -0.817043050198E+03 -0.38218E+00 -0.38208E+00 3000 0.375E+00
DAV: 4 -0.817054959581E+03 -0.11909E-01 -0.11908E-01 3030 0.593E-01 0.153E+01
DAV: 5 -0.812108111271E+03 0.49468E+01 -0.61914E+00 2985 0.619E+00 0.809E+00
DAV: 6 -0.811098705435E+03 0.10094E+01 -0.70286E+00 2955 0.632E+00 0.244E+00
DAV: 7 -0.811165385958E+03 -0.66681E-01 -0.15099E+00 3000 0.276E+00 0.233E+00
DAV: 8 -0.811153148293E+03 0.12238E-01 -0.12600E-01 3000 0.860E-01 0.152E+00
DAV: 9 -0.811150371064E+03 0.27772E-02 -0.92158E-02 2940 0.695E-01 0.793E-01
DAV: 10 -0.811143083323E+03 0.72877E-02 -0.19325E-02 3195 0.449E-01 0.369E-01
DAV: 11 -0.811141623294E+03 0.14600E-02 -0.21626E-02 3000 0.392E-01 0.180E-01
DAV: 12 -0.811141700423E+03 -0.77128E-04 -0.52352E-03 3090 0.168E-01 0.981E-02
DAV: 13 -0.811141631538E+03 0.68885E-04 -0.71415E-04 3135 0.641E-02 0.639E-02
DAV: 14 -0.811141556781E+03 0.74757E-04 -0.31440E-04 3000 0.510E-02 0.379E-02
DAV: 15 -0.811141522485E+03 0.34296E-04 -0.15091E-04 3180 0.517E-02 0.213E-02
DAV: 16 -0.811141521361E+03 0.11242E-05 -0.15263E-04 3000 0.346E-02 0.160E-02
DAV: 17 -0.811141519156E+03 0.22051E-05 -0.24664E-05 1830 0.119E-02
1744 T= 560. E= -.80281203E+03 F= -.81114152E+03 E0= -.81116527E+03 EK= 0.83295E+01 SP= 0.00E+00 SK= 0.00E+00
1745 T= 550. E= -.80292766E+03 F= -.81110136E+03 E0= -.81110136E+03 EK= 0.81737E+01 SP= 0.00E+00 SK= 0.00E+00
1746 T= 594. E= -.80279909E+03 F= -.81163357E+03 E0= -.81163357E+03 EK= 0.88345E+01 SP= 0.00E+00 SK= 0.00E+00
1747 T= 569. E= -.80182725E+03 F= -.81027987E+03 E0= -.81027987E+03 EK= 0.84526E+01 SP= 0.00E+00 SK= 0.00E+00
1748 T= 598. E= -.80184757E+03 F= -.81073495E+03 E0= -.81073495E+03 EK= 0.88874E+01 SP= 0.00E+00 SK= 0.00E+00
1749 T= 549. E= -.80185162E+03 F= -.81000651E+03 E0= -.81000651E+03 EK= 0.81549E+01 SP= 0.00E+00 SK= 0.00E+00
1750 T= 519. E= -.80168796E+03 F= -.80940494E+03 E0= -.80940494E+03 EK= 0.77170E+01 SP= 0.00E+00 SK= 0.00E+00
1751 T= 567. E= -.80152362E+03 F= -.80995277E+03 E0= -.80995277E+03 EK= 0.84292E+01 SP= 0.00E+00 SK= 0.00E+00
1752 T= 562. E= -.80138780E+03 F= -.80974193E+03 E0= -.80974193E+03 EK= 0.83541E+01 SP= 0.00E+00 SK= 0.00E+00
1753 T= 567. E= -.80140531E+03 F= -.80984108E+03 E0= -.80984108E+03 EK= 0.84358E+01 SP= 0.00E+00 SK= 0.00E+00
1754 T= 543. E= -.80165311E+03 F= -.80971988E+03 E0= -.80971988E+03 EK= 0.80668E+01 SP= 0.00E+00 SK= 0.00E+00
1755 T= 522. E= -.80197912E+03 F= -.80973418E+03 E0= -.80973418E+03 EK= 0.77551E+01 SP= 0.00E+00 SK= 0.00E+00
1756 T= 527. E= -.80196265E+03 F= -.80978973E+03 E0= -.80978973E+03 EK= 0.78271E+01 SP= 0.00E+00 SK= 0.00E+00
1757 T= 525. E= -.80227469E+03 F= -.81007456E+03 E0= -.81007456E+03 EK= 0.77999E+01 SP= 0.00E+00 SK= 0.00E+00
1758 T= 548. E= -.80232753E+03 F= -.81047700E+03 E0= -.81047700E+03 EK= 0.81495E+01 SP= 0.00E+00 SK= 0.00E+00
1759 T= 545. E= -.80273308E+03 F= -.81083354E+03 E0= -.81083354E+03 EK= 0.81005E+01 SP= 0.00E+00 SK= 0.00E+00
1760 T= 513. E= -.80279118E+03 F= -.81042153E+03 E0= -.81042153E+03 EK= 0.76304E+01 SP= 0.00E+00 SK= 0.00E+00
1761 T= 509. E= -.80314842E+03 F= -.81071373E+03 E0= -.81071373E+03 EK= 0.75653E+01 SP= 0.00E+00 SK= 0.00E+00
1762 T= 519. E= -.80333826E+03 F= -.81104719E+03 E0= -.81104719E+03 EK= 0.77089E+01 SP= 0.00E+00 SK= 0.00E+00
1763 T= 531. E= -.80307449E+03 F= -.81096575E+03 E0= -.81096575E+03 EK= 0.78913E+01 SP= 0.00E+00 SK= 0.00E+00
1764 T= 579. E= -.80301176E+03 F= -.81162043E+03 E0= -.81162043E+03 EK= 0.86087E+01 SP= 0.00E+00 SK= 0.00E+00
1765 T= 582. E= -.80294254E+03 F= -.81159684E+03 E0= -.81159684E+03 EK= 0.86543E+01 SP= 0.00E+00 SK= 0.00E+00
1766 T= 540. E= -.80308094E+03 F= -.81110810E+03 E0= -.81110810E+03 EK= 0.80272E+01 SP= 0.00E+00 SK= 0.00E+00
1767 T= 518. E= -.80382546E+03 F= -.81152212E+03 E0= -.81152212E+03 EK= 0.76967E+01 SP= 0.00E+00 SK= 0.00E+00
1768 T= 507. E= -.80417494E+03 F= -.81171192E+03 E0= -.81171192E+03 EK= 0.75370E+01 SP= 0.00E+00 SK= 0.00E+00
1769 T= 507. E= -.80402837E+03 F= -.81156445E+03 E0= -.81156445E+03 EK= 0.75361E+01 SP= 0.00E+00 SK= 0.00E+00
1770 T= 497. E= -.80437347E+03 F= -.81176571E+03 E0= -.81176571E+03 EK= 0.73922E+01 SP= 0.00E+00 SK= 0.00E+00
1771 T= 498. E= -.80421693E+03 F= -.81162351E+03 E0= -.81162351E+03 EK= 0.74066E+01 SP= 0.00E+00 SK= 0.00E+00
1772 T= 505. E= -.80392571E+03 F= -.81143632E+03 E0= -.81143632E+03 EK= 0.75106E+01 SP= 0.00E+00 SK= 0.00E+00
1773 T= 516. E= -.80400231E+03 F= -.81166594E+03 E0= -.81166594E+03 EK= 0.76636E+01 SP= 0.00E+00 SK= 0.00E+00
1774 T= 527. E= -.80360100E+03 F= -.81143181E+03 E0= -.81143181E+03 EK= 0.78308E+01 SP= 0.00E+00 SK= 0.00E+00
1775 T= 546. E= -.80364892E+03 F= -.81176093E+03 E0= -.81176093E+03 EK= 0.81120E+01 SP= 0.00E+00 SK= 0.00E+00
1776 T= 559. E= -.80360293E+03 F= -.81190729E+03 E0= -.81190729E+03 EK= 0.83044E+01 SP= 0.00E+00 SK= 0.00E+00
1777 T= 573. E= -.80356893E+03 F= -.81208944E+03 E0= -.81208944E+03 EK= 0.85205E+01 SP= 0.00E+00 SK= 0.00E+00
1778 T= 587. E= -.80402724E+03 F= -.81275976E+03 E0= -.81275976E+03 EK= 0.87325E+01 SP= 0.00E+00 SK= 0.00E+00
1779 T= 553. E= -.80350434E+03 F= -.81172510E+03 E0= -.81172510E+03 EK= 0.82208E+01 SP= 0.00E+00 SK= 0.00E+00
1780 T= 547. E= -.80344431E+03 F= -.81157099E+03 E0= -.81157099E+03 EK= 0.81267E+01 SP= 0.00E+00 SK= 0.00E+00
1781 T= 497. E= -.80386057E+03 F= -.81124263E+03 E0= -.81124263E+03 EK= 0.73821E+01 SP= 0.00E+00 SK= 0.00E+00
1782 T= 488. E= -.80389402E+03 F= -.81114573E+03 E0= -.81114573E+03 EK= 0.72517E+01 SP= 0.00E+00 SK= 0.00E+00
1783 T= 538. E= -.80379954E+03 F= -.81179440E+03 E0= -.81179440E+03 EK= 0.79949E+01 SP= 0.00E+00 SK= 0.00E+00
1784 T= 526. E= -.80396639E+03 F= -.81178481E+03 E0= -.81178481E+03 EK= 0.78184E+01 SP= 0.00E+00 SK= 0.00E+00
1785 T= 491. E= -.80462017E+03 F= -.81191854E+03 E0= -.81191854E+03 EK= 0.72984E+01 SP= 0.00E+00 SK= 0.00E+00
1786 T= 505. E= -.80472052E+03 F= -.81222906E+03 E0= -.81222906E+03 EK= 0.75085E+01 SP= 0.00E+00 SK= 0.00E+00
1787 T= 523. E= -.80447722E+03 F= -.81224945E+03 E0= -.81224945E+03 EK= 0.77722E+01 SP= 0.00E+00 SK= 0.00E+00
1788 T= 531. E= -.80449663E+03 F= -.81239541E+03 E0= -.81239541E+03 EK= 0.78988E+01 SP= 0.00E+00 SK= 0.00E+00
1789 T= 532. E= -.80470646E+03 F= -.81261354E+03 E0= -.81261354E+03 EK= 0.79071E+01 SP= 0.00E+00 SK= 0.00E+00
1790 T= 501. E= -.80502002E+03 F= -.81247270E+03 E0= -.81247270E+03 EK= 0.74527E+01 SP= 0.00E+00 SK= 0.00E+00
1791 T= 467. E= -.80467950E+03 F= -.81162514E+03 E0= -.81162514E+03 EK= 0.69456E+01 SP= 0.00E+00 SK= 0.00E+00
1792 T= 513. E= -.80414031E+03 F= -.81176015E+03 E0= -.81176015E+03 EK= 0.76198E+01 SP= 0.00E+00 SK= 0.00E+00
1793 T= 527. E= -.80356915E+03 F= -.81139827E+03 E0= -.81139827E+03 EK= 0.78291E+01 SP= 0.00E+00 SK= 0.00E+00
1794 T= 570. E= -.80311333E+03 F= -.81159209E+03 E0= -.81159209E+03 EK= 0.84788E+01 SP= 0.00E+00 SK= 0.00E+00
1795 T= 551. E= -.80327514E+03 F= -.81146091E+03 E0= -.81146091E+03 EK= 0.81858E+01 SP= 0.00E+00 SK= 0.00E+00
1796 T= 507. E= -.80358695E+03 F= -.81112715E+03 E0= -.81112715E+03 EK= 0.75402E+01 SP= 0.00E+00 SK= 0.00E+00
1797 T= 534. E= -.80378647E+03 F= -.81172265E+03 E0= -.81172265E+03 EK= 0.79362E+01 SP= 0.00E+00 SK= 0.00E+00
1798 T= 507. E= -.80319755E+03 F= -.81073338E+03 E0= -.81073338E+03 EK= 0.75358E+01 SP= 0.00E+00 SK= 0.00E+00
1799 T= 563. E= -.80328383E+03 F= -.81165336E+03 E0= -.81165336E+03 EK= 0.83695E+01 SP= 0.00E+00 SK= 0.00E+00
1800 T= 567. E= -.80304474E+03 F= -.81147998E+03 E0= -.81147998E+03 EK= 0.84352E+01 SP= 0.00E+00 SK= 0.00E+00
1801 T= 579. E= -.80275993E+03 F= -.81137183E+03 E0= -.81137183E+03 EK= 0.86119E+01 SP= 0.00E+00 SK= 0.00E+00
1802 T= 584. E= -.80288939E+03 F= -.81157384E+03 E0= -.81157384E+03 EK= 0.86845E+01 SP= 0.00E+00 SK= 0.00E+00
1803 T= 566. E= -.80289105E+03 F= -.81130180E+03 E0= -.81130180E+03 EK= 0.84108E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.668245723776E+03 0.14290E+03 -0.20490E+04 2520 0.297E+02
DAV: 2 -0.819589302183E+03 -0.15134E+03 -0.15097E+03 2925 0.701E+01
DAV: 3 -0.822132180694E+03 -0.25429E+01 -0.25419E+01 2970 0.991E+00
DAV: 4 -0.822195052456E+03 -0.62872E-01 -0.62860E-01 2985 0.145E+00 0.210E+01
DAV: 5 -0.812812126945E+03 0.93829E+01 -0.12214E+01 2910 0.897E+00 0.111E+01
DAV: 6 -0.811012515585E+03 0.17996E+01 -0.12836E+01 2985 0.819E+00 0.368E+00
DAV: 7 -0.811113183389E+03 -0.10067E+00 -0.23792E+00 2925 0.366E+00 0.268E+00
DAV: 8 -0.811112223129E+03 0.96026E-03 -0.26668E-01 2985 0.116E+00 0.138E+00
DAV: 9 -0.811111837485E+03 0.38564E-03 -0.57567E-02 2985 0.657E-01 0.722E-01
DAV: 10 -0.811110035602E+03 0.18019E-02 -0.20923E-02 3465 0.494E-01 0.381E-01
DAV: 11 -0.811107591522E+03 0.24441E-02 -0.12681E-02 3120 0.322E-01 0.145E-01
DAV: 12 -0.811107614753E+03 -0.23232E-04 -0.31757E-03 2985 0.126E-01 0.104E-01
DAV: 13 -0.811107496442E+03 0.11831E-03 -0.36526E-04 3000 0.637E-02 0.627E-02
DAV: 14 -0.811107331490E+03 0.16495E-03 -0.27759E-04 3540 0.935E-02 0.236E-02
DAV: 15 -0.811107298153E+03 0.33337E-04 -0.23543E-04 3090 0.550E-02 0.206E-02
DAV: 16 -0.811107296268E+03 0.18848E-05 -0.12266E-04 3000 0.287E-02 0.157E-02
DAV: 17 -0.811107292614E+03 0.36537E-05 -0.10402E-05 1830 0.948E-03
1804 T= 594. E= -.80227246E+03 F= -.81110729E+03 E0= -.81113046E+03 EK= 0.88348E+01 SP= 0.00E+00 SK= 0.00E+00
1805 T= 618. E= -.80190336E+03 F= -.81108284E+03 E0= -.81108284E+03 EK= 0.91795E+01 SP= 0.00E+00 SK= 0.00E+00
1806 T= 554. E= -.80273325E+03 F= -.81097418E+03 E0= -.81097418E+03 EK= 0.82409E+01 SP= 0.00E+00 SK= 0.00E+00
1807 T= 573. E= -.80296325E+03 F= -.81147974E+03 E0= -.81147974E+03 EK= 0.85165E+01 SP= 0.00E+00 SK= 0.00E+00
1808 T= 593. E= -.80296121E+03 F= -.81178263E+03 E0= -.81178263E+03 EK= 0.88214E+01 SP= 0.00E+00 SK= 0.00E+00
1809 T= 569. E= -.80302729E+03 F= -.81148570E+03 E0= -.81148570E+03 EK= 0.84584E+01 SP= 0.00E+00 SK= 0.00E+00
1810 T= 592. E= -.80295090E+03 F= -.81174478E+03 E0= -.81174478E+03 EK= 0.87939E+01 SP= 0.00E+00 SK= 0.00E+00
1811 T= 571. E= -.80262943E+03 F= -.81111377E+03 E0= -.81111377E+03 EK= 0.84843E+01 SP= 0.00E+00 SK= 0.00E+00
1812 T= 567. E= -.80277901E+03 F= -.81120041E+03 E0= -.81120041E+03 EK= 0.84214E+01 SP= 0.00E+00 SK= 0.00E+00
1813 T= 561. E= -.80327599E+03 F= -.81162046E+03 E0= -.81162046E+03 EK= 0.83445E+01 SP= 0.00E+00 SK= 0.00E+00
1814 T= 530. E= -.80346412E+03 F= -.81134228E+03 E0= -.81134228E+03 EK= 0.78782E+01 SP= 0.00E+00 SK= 0.00E+00
1815 T= 521. E= -.80412583E+03 F= -.81187473E+03 E0= -.81187473E+03 EK= 0.77489E+01 SP= 0.00E+00 SK= 0.00E+00
1816 T= 506. E= -.80404453E+03 F= -.81156964E+03 E0= -.81156964E+03 EK= 0.75251E+01 SP= 0.00E+00 SK= 0.00E+00
1817 T= 552. E= -.80366403E+03 F= -.81186805E+03 E0= -.81186805E+03 EK= 0.82040E+01 SP= 0.00E+00 SK= 0.00E+00
1818 T= 551. E= -.80403116E+03 F= -.81221673E+03 E0= -.81221673E+03 EK= 0.81856E+01 SP= 0.00E+00 SK= 0.00E+00
1819 T= 551. E= -.80373131E+03 F= -.81191536E+03 E0= -.81191536E+03 EK= 0.81841E+01 SP= 0.00E+00 SK= 0.00E+00
1820 T= 601. E= -.80346601E+03 F= -.81239808E+03 E0= -.81239808E+03 EK= 0.89321E+01 SP= 0.00E+00 SK= 0.00E+00
1821 T= 582. E= -.80318516E+03 F= -.81184127E+03 E0= -.81184127E+03 EK= 0.86561E+01 SP= 0.00E+00 SK= 0.00E+00
1822 T= 569. E= -.80290939E+03 F= -.81136822E+03 E0= -.81136822E+03 EK= 0.84588E+01 SP= 0.00E+00 SK= 0.00E+00
1823 T= 591. E= -.80290961E+03 F= -.81169139E+03 E0= -.81169139E+03 EK= 0.87818E+01 SP= 0.00E+00 SK= 0.00E+00
1824 T= 604. E= -.80303535E+03 F= -.81201779E+03 E0= -.81201779E+03 EK= 0.89824E+01 SP= 0.00E+00 SK= 0.00E+00
1825 T= 580. E= -.80367717E+03 F= -.81229181E+03 E0= -.81229181E+03 EK= 0.86146E+01 SP= 0.00E+00 SK= 0.00E+00
1826 T= 536. E= -.80399294E+03 F= -.81195920E+03 E0= -.81195920E+03 EK= 0.79663E+01 SP= 0.00E+00 SK= 0.00E+00
1827 T= 526. E= -.80350489E+03 F= -.81131725E+03 E0= -.81131725E+03 EK= 0.78124E+01 SP= 0.00E+00 SK= 0.00E+00
1828 T= 540. E= -.80347136E+03 F= -.81149246E+03 E0= -.81149246E+03 EK= 0.80211E+01 SP= 0.00E+00 SK= 0.00E+00
1829 T= 541. E= -.80329945E+03 F= -.81133625E+03 E0= -.81133625E+03 EK= 0.80368E+01 SP= 0.00E+00 SK= 0.00E+00
1830 T= 584. E= -.80266051E+03 F= -.81134510E+03 E0= -.81134510E+03 EK= 0.86846E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.728188417157E+03 0.82919E+02 -0.15290E+04 2520 0.258E+02
DAV: 2 -0.820042429810E+03 -0.91854E+02 -0.91760E+02 3060 0.548E+01
DAV: 3 -0.821107845613E+03 -0.10654E+01 -0.10651E+01 2985 0.642E+00
DAV: 4 -0.821130403945E+03 -0.22558E-01 -0.22555E-01 3060 0.898E-01 0.193E+01
DAV: 5 -0.813032338664E+03 0.80981E+01 -0.99898E+00 3000 0.810E+00 0.101E+01
DAV: 6 -0.811401280512E+03 0.16311E+01 -0.10883E+01 2985 0.740E+00 0.314E+00
DAV: 7 -0.811484282774E+03 -0.83002E-01 -0.19096E+00 2955 0.322E+00 0.247E+00
DAV: 8 -0.811493161775E+03 -0.88790E-02 -0.22334E-01 2985 0.100E+00 0.129E+00
DAV: 9 -0.811491809768E+03 0.13520E-02 -0.41757E-02 3030 0.575E-01 0.699E-01
DAV: 10 -0.811489861726E+03 0.19480E-02 -0.19431E-02 3135 0.387E-01 0.337E-01
DAV: 11 -0.811487970348E+03 0.18914E-02 -0.11084E-02 3015 0.305E-01 0.162E-01
DAV: 12 -0.811488168528E+03 -0.19818E-03 -0.43201E-03 2970 0.141E-01 0.111E-01
DAV: 13 -0.811488078024E+03 0.90504E-04 -0.31468E-04 3000 0.471E-02 0.678E-02
DAV: 14 -0.811487992349E+03 0.85674E-04 -0.45152E-04 3150 0.772E-02 0.275E-02
DAV: 15 -0.811487976298E+03 0.16051E-04 -0.18213E-04 3285 0.444E-02 0.244E-02
DAV: 16 -0.811487967392E+03 0.89067E-05 -0.74488E-05 2925 0.243E-02
1831 T= 600. E= -.80257099E+03 F= -.81148797E+03 E0= -.81151360E+03 EK= 0.89170E+01 SP= 0.00E+00 SK= 0.00E+00
1832 T= 571. E= -.80300920E+03 F= -.81150228E+03 E0= -.81150228E+03 EK= 0.84931E+01 SP= 0.00E+00 SK= 0.00E+00
1833 T= 565. E= -.80287757E+03 F= -.81127270E+03 E0= -.81127270E+03 EK= 0.83951E+01 SP= 0.00E+00 SK= 0.00E+00
1834 T= 580. E= -.80221616E+03 F= -.81084392E+03 E0= -.81084392E+03 EK= 0.86278E+01 SP= 0.00E+00 SK= 0.00E+00
1835 T= 592. E= -.80210370E+03 F= -.81089810E+03 E0= -.81089810E+03 EK= 0.87944E+01 SP= 0.00E+00 SK= 0.00E+00
1836 T= 572. E= -.80189113E+03 F= -.81038805E+03 E0= -.81038805E+03 EK= 0.84969E+01 SP= 0.00E+00 SK= 0.00E+00
1837 T= 590. E= -.80193447E+03 F= -.81069797E+03 E0= -.81069797E+03 EK= 0.87635E+01 SP= 0.00E+00 SK= 0.00E+00
1838 T= 575. E= -.80218261E+03 F= -.81072946E+03 E0= -.81072946E+03 EK= 0.85468E+01 SP= 0.00E+00 SK= 0.00E+00
1839 T= 549. E= -.80224843E+03 F= -.81040930E+03 E0= -.81040930E+03 EK= 0.81609E+01 SP= 0.00E+00 SK= 0.00E+00
1840 T= 556. E= -.80226761E+03 F= -.81053387E+03 E0= -.81053387E+03 EK= 0.82663E+01 SP= 0.00E+00 SK= 0.00E+00
1841 T= 559. E= -.80223221E+03 F= -.81053473E+03 E0= -.81053473E+03 EK= 0.83025E+01 SP= 0.00E+00 SK= 0.00E+00
1842 T= 595. E= -.80180298E+03 F= -.81064149E+03 E0= -.81064149E+03 EK= 0.88385E+01 SP= 0.00E+00 SK= 0.00E+00
1843 T= 625. E= -.80170137E+03 F= -.81099705E+03 E0= -.81099705E+03 EK= 0.92957E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.776808984077E+03 0.34679E+02 -0.84308E+03 2520 0.193E+02
DAV: 2 -0.815709281982E+03 -0.38900E+02 -0.38869E+02 3060 0.357E+01
DAV: 3 -0.816186891773E+03 -0.47761E+00 -0.47750E+00 2955 0.420E+00
DAV: 4 -0.816199914060E+03 -0.13022E-01 -0.13020E-01 3045 0.641E-01 0.165E+01
DAV: 5 -0.811119864806E+03 0.50800E+01 -0.66956E+00 2955 0.669E+00 0.870E+00
DAV: 6 -0.810117020455E+03 0.10028E+01 -0.70594E+00 2955 0.616E+00 0.267E+00
DAV: 7 -0.810168544098E+03 -0.51524E-01 -0.12793E+00 2940 0.259E+00 0.217E+00
DAV: 8 -0.810167243879E+03 0.13002E-02 -0.21025E-01 2970 0.107E+00 0.133E+00
DAV: 9 -0.810169692424E+03 -0.24485E-02 -0.10106E-01 3285 0.740E-01 0.843E-01
DAV: 10 -0.810161732731E+03 0.79597E-02 -0.20818E-02 3180 0.527E-01 0.422E-01
DAV: 11 -0.810159963804E+03 0.17689E-02 -0.13771E-02 2985 0.269E-01 0.176E-01
DAV: 12 -0.810159992571E+03 -0.28768E-04 -0.44022E-03 2970 0.148E-01 0.108E-01
DAV: 13 -0.810159956749E+03 0.35823E-04 -0.49461E-04 2985 0.530E-02 0.601E-02
DAV: 14 -0.810159905172E+03 0.51576E-04 -0.22999E-04 3060 0.583E-02 0.234E-02
DAV: 15 -0.810159892901E+03 0.12271E-04 -0.13467E-04 3315 0.385E-02 0.184E-02
DAV: 16 -0.810159887588E+03 0.53126E-05 -0.55464E-05 2835 0.217E-02
1844 T= 593. E= -.80134825E+03 F= -.81015989E+03 E0= -.81019141E+03 EK= 0.88116E+01 SP= 0.00E+00 SK= 0.00E+00
1845 T= 588. E= -.80159527E+03 F= -.81032853E+03 E0= -.81032853E+03 EK= 0.87333E+01 SP= 0.00E+00 SK= 0.00E+00
1846 T= 563. E= -.80157350E+03 F= -.80994019E+03 E0= -.80994019E+03 EK= 0.83667E+01 SP= 0.00E+00 SK= 0.00E+00
1847 T= 581. E= -.80145650E+03 F= -.81009402E+03 E0= -.81009402E+03 EK= 0.86375E+01 SP= 0.00E+00 SK= 0.00E+00
1848 T= 582. E= -.80223442E+03 F= -.81088286E+03 E0= -.81088286E+03 EK= 0.86484E+01 SP= 0.00E+00 SK= 0.00E+00
1849 T= 553. E= -.80229438E+03 F= -.81051877E+03 E0= -.81051877E+03 EK= 0.82244E+01 SP= 0.00E+00 SK= 0.00E+00
1850 T= 615. E= -.80232705E+03 F= -.81147535E+03 E0= -.81147535E+03 EK= 0.91483E+01 SP= 0.00E+00 SK= 0.00E+00
1851 T= 593. E= -.80256044E+03 F= -.81137923E+03 E0= -.81137923E+03 EK= 0.88188E+01 SP= 0.00E+00 SK= 0.00E+00
1852 T= 542. E= -.80290534E+03 F= -.81095644E+03 E0= -.81095644E+03 EK= 0.80511E+01 SP= 0.00E+00 SK= 0.00E+00
1853 T= 551. E= -.80319318E+03 F= -.81138306E+03 E0= -.81138306E+03 EK= 0.81899E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789759246414E+03 0.20401E+02 -0.63874E+03 2520 0.168E+02
DAV: 2 -0.815121727897E+03 -0.25362E+02 -0.25347E+02 3000 0.291E+01
DAV: 3 -0.815433229010E+03 -0.31150E+00 -0.31143E+00 3000 0.338E+00
DAV: 4 -0.815442915705E+03 -0.96867E-02 -0.96854E-02 3015 0.537E-01 0.149E+01
DAV: 5 -0.811307366818E+03 0.41355E+01 -0.50835E+00 2955 0.599E+00 0.795E+00
DAV: 6 -0.810462608207E+03 0.84476E+00 -0.65281E+00 2955 0.621E+00 0.234E+00
DAV: 7 -0.810526698264E+03 -0.64090E-01 -0.12826E+00 2940 0.248E+00 0.231E+00
DAV: 8 -0.810515484877E+03 0.11213E-01 -0.10051E-01 3000 0.712E-01 0.153E+00
DAV: 9 -0.810517620741E+03 -0.21359E-02 -0.62080E-02 2940 0.628E-01 0.767E-01
DAV: 10 -0.810510977159E+03 0.66436E-02 -0.19282E-02 3390 0.427E-01 0.348E-01
DAV: 11 -0.810509947481E+03 0.10297E-02 -0.16431E-02 2985 0.326E-01 0.182E-01
DAV: 12 -0.810509861104E+03 0.86377E-04 -0.39107E-03 3015 0.153E-01 0.109E-01
DAV: 13 -0.810509791719E+03 0.69384E-04 -0.74674E-04 3000 0.733E-02 0.564E-02
DAV: 14 -0.810509758234E+03 0.33486E-04 -0.25057E-04 3000 0.566E-02 0.345E-02
DAV: 15 -0.810509720077E+03 0.38157E-04 -0.10659E-04 3210 0.549E-02 0.161E-02
DAV: 16 -0.810509718459E+03 0.16177E-05 -0.13022E-04 3000 0.336E-02 0.134E-02
DAV: 17 -0.810509716191E+03 0.22682E-05 -0.16928E-05 1950 0.982E-03
1854 T= 519. E= -.80279730E+03 F= -.81050972E+03 E0= -.81053889E+03 EK= 0.77124E+01 SP= 0.00E+00 SK= 0.00E+00
1855 T= 573. E= -.80275650E+03 F= -.81127342E+03 E0= -.81127342E+03 EK= 0.85169E+01 SP= 0.00E+00 SK= 0.00E+00
1856 T= 552. E= -.80302609E+03 F= -.81122907E+03 E0= -.81122907E+03 EK= 0.82030E+01 SP= 0.00E+00 SK= 0.00E+00
1857 T= 558. E= -.80304896E+03 F= -.81135021E+03 E0= -.81135021E+03 EK= 0.83013E+01 SP= 0.00E+00 SK= 0.00E+00
1858 T= 581. E= -.80351793E+03 F= -.81215768E+03 E0= -.81215768E+03 EK= 0.86397E+01 SP= 0.00E+00 SK= 0.00E+00
1859 T= 535. E= -.80382964E+03 F= -.81178965E+03 E0= -.81178965E+03 EK= 0.79600E+01 SP= 0.00E+00 SK= 0.00E+00
1860 T= 540. E= -.80423289E+03 F= -.81226280E+03 E0= -.81226280E+03 EK= 0.80299E+01 SP= 0.00E+00 SK= 0.00E+00
1861 T= 535. E= -.80393291E+03 F= -.81188520E+03 E0= -.81188520E+03 EK= 0.79523E+01 SP= 0.00E+00 SK= 0.00E+00
1862 T= 521. E= -.80339923E+03 F= -.81114301E+03 E0= -.81114301E+03 EK= 0.77438E+01 SP= 0.00E+00 SK= 0.00E+00
1863 T= 542. E= -.80314531E+03 F= -.81119911E+03 E0= -.81119911E+03 EK= 0.80538E+01 SP= 0.00E+00 SK= 0.00E+00
1864 T= 533. E= -.80266076E+03 F= -.81059003E+03 E0= -.81059003E+03 EK= 0.79293E+01 SP= 0.00E+00 SK= 0.00E+00
1865 T= 541. E= -.80237430E+03 F= -.81041920E+03 E0= -.81041920E+03 EK= 0.80449E+01 SP= 0.00E+00 SK= 0.00E+00
1866 T= 573. E= -.80212975E+03 F= -.81065146E+03 E0= -.81065146E+03 EK= 0.85217E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.775953739930E+03 0.34556E+02 -0.87939E+03 2520 0.197E+02
DAV: 2 -0.816283135292E+03 -0.40329E+02 -0.40300E+02 2985 0.369E+01
DAV: 3 -0.816789319135E+03 -0.50618E+00 -0.50605E+00 2985 0.433E+00
DAV: 4 -0.816803709499E+03 -0.14390E-01 -0.14388E-01 2985 0.679E-01 0.168E+01
DAV: 5 -0.811198629413E+03 0.56051E+01 -0.81202E+00 2970 0.727E+00 0.852E+00
DAV: 6 -0.810222396205E+03 0.97623E+00 -0.70833E+00 2940 0.607E+00 0.302E+00
DAV: 7 -0.810215081260E+03 0.73149E-02 -0.12853E+00 3030 0.279E+00 0.219E+00
DAV: 8 -0.810221464226E+03 -0.63830E-02 -0.20251E-01 2985 0.104E+00 0.106E+00
DAV: 9 -0.810216360967E+03 0.51033E-02 -0.29551E-02 3030 0.509E-01 0.543E-01
DAV: 10 -0.810213961323E+03 0.23996E-02 -0.15569E-02 3075 0.421E-01 0.258E-01
DAV: 11 -0.810213407947E+03 0.55338E-03 -0.10615E-02 3210 0.234E-01 0.126E-01
DAV: 12 -0.810213124765E+03 0.28318E-03 -0.15268E-03 2985 0.107E-01 0.864E-02
DAV: 13 -0.810212995393E+03 0.12937E-03 -0.54680E-04 3150 0.731E-02 0.498E-02
DAV: 14 -0.810212901088E+03 0.94305E-04 -0.16012E-04 3390 0.634E-02 0.265E-02
DAV: 15 -0.810212849567E+03 0.51521E-04 -0.13721E-04 3135 0.535E-02 0.174E-02
DAV: 16 -0.810212853866E+03 -0.42993E-05 -0.13926E-04 3000 0.302E-02 0.187E-02
DAV: 17 -0.810212849724E+03 0.41421E-05 -0.11528E-05 1785 0.929E-03
1867 T= 577. E= -.80163248E+03 F= -.81021285E+03 E0= -.81022905E+03 EK= 0.85804E+01 SP= 0.00E+00 SK= 0.00E+00
1868 T= 594. E= -.80186135E+03 F= -.81069452E+03 E0= -.81069452E+03 EK= 0.88332E+01 SP= 0.00E+00 SK= 0.00E+00
1869 T= 592. E= -.80230217E+03 F= -.81109561E+03 E0= -.81109561E+03 EK= 0.87934E+01 SP= 0.00E+00 SK= 0.00E+00
1870 T= 574. E= -.80246367E+03 F= -.81100202E+03 E0= -.81100202E+03 EK= 0.85383E+01 SP= 0.00E+00 SK= 0.00E+00
1871 T= 589. E= -.80250000E+03 F= -.81126208E+03 E0= -.81126208E+03 EK= 0.87621E+01 SP= 0.00E+00 SK= 0.00E+00
1872 T= 584. E= -.80232105E+03 F= -.81099790E+03 E0= -.81099790E+03 EK= 0.86769E+01 SP= 0.00E+00 SK= 0.00E+00
1873 T= 581. E= -.80234318E+03 F= -.81097465E+03 E0= -.81097465E+03 EK= 0.86315E+01 SP= 0.00E+00 SK= 0.00E+00
1874 T= 595. E= -.80201848E+03 F= -.81086624E+03 E0= -.81086624E+03 EK= 0.88478E+01 SP= 0.00E+00 SK= 0.00E+00
1875 T= 613. E= -.80186170E+03 F= -.81097552E+03 E0= -.81097552E+03 EK= 0.91138E+01 SP= 0.00E+00 SK= 0.00E+00
1876 T= 604. E= -.80218443E+03 F= -.81115620E+03 E0= -.81115620E+03 EK= 0.89718E+01 SP= 0.00E+00 SK= 0.00E+00
1877 T= 588. E= -.80238627E+03 F= -.81112986E+03 E0= -.81112986E+03 EK= 0.87436E+01 SP= 0.00E+00 SK= 0.00E+00
1878 T= 556. E= -.80256385E+03 F= -.81082164E+03 E0= -.81082164E+03 EK= 0.82578E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.777275072070E+03 0.32938E+02 -0.86650E+03 2520 0.194E+02
DAV: 2 -0.816739325341E+03 -0.39464E+02 -0.39428E+02 2985 0.360E+01
DAV: 3 -0.817254438864E+03 -0.51511E+00 -0.51491E+00 2955 0.439E+00
DAV: 4 -0.817270215172E+03 -0.15776E-01 -0.15773E-01 3045 0.686E-01 0.174E+01
DAV: 5 -0.811589880166E+03 0.56803E+01 -0.72204E+00 2940 0.665E+00 0.918E+00
DAV: 6 -0.810485226073E+03 0.11047E+01 -0.75415E+00 3000 0.624E+00 0.267E+00
DAV: 7 -0.810557382264E+03 -0.72156E-01 -0.14229E+00 2985 0.271E+00 0.209E+00
DAV: 8 -0.810560780536E+03 -0.33983E-02 -0.14238E-01 2970 0.868E-01 0.995E-01
DAV: 9 -0.810557519553E+03 0.32610E-02 -0.36636E-02 2955 0.451E-01 0.430E-01
DAV: 10 -0.810557181530E+03 0.33802E-03 -0.89111E-03 3255 0.285E-01 0.174E-01
DAV: 11 -0.810557299950E+03 -0.11842E-03 -0.55057E-03 2895 0.168E-01 0.110E-01
DAV: 12 -0.810557250043E+03 0.49907E-04 -0.57054E-04 2985 0.620E-02 0.583E-02
DAV: 13 -0.810557242200E+03 0.78425E-05 -0.23635E-04 3210 0.467E-02 0.290E-02
DAV: 14 -0.810557220018E+03 0.22183E-04 -0.69576E-05 3060 0.443E-02 0.153E-02
DAV: 15 -0.810557214768E+03 0.52497E-05 -0.95543E-05 2850 0.282E-02
1879 T= 548. E= -.80240959E+03 F= -.81055721E+03 E0= -.81056654E+03 EK= 0.81476E+01 SP= 0.00E+00 SK= 0.00E+00
1880 T= 561. E= -.80219656E+03 F= -.81053747E+03 E0= -.81053747E+03 EK= 0.83409E+01 SP= 0.00E+00 SK= 0.00E+00
1881 T= 567. E= -.80232490E+03 F= -.81075402E+03 E0= -.81075402E+03 EK= 0.84291E+01 SP= 0.00E+00 SK= 0.00E+00
1882 T= 566. E= -.80246638E+03 F= -.81087710E+03 E0= -.81087710E+03 EK= 0.84107E+01 SP= 0.00E+00 SK= 0.00E+00
1883 T= 543. E= -.80307790E+03 F= -.81114878E+03 E0= -.81114878E+03 EK= 0.80709E+01 SP= 0.00E+00 SK= 0.00E+00
1884 T= 513. E= -.80330645E+03 F= -.81092823E+03 E0= -.81092823E+03 EK= 0.76218E+01 SP= 0.00E+00 SK= 0.00E+00
1885 T= 508. E= -.80323155E+03 F= -.81077569E+03 E0= -.81077569E+03 EK= 0.75441E+01 SP= 0.00E+00 SK= 0.00E+00
1886 T= 541. E= -.80269700E+03 F= -.81073246E+03 E0= -.81073246E+03 EK= 0.80355E+01 SP= 0.00E+00 SK= 0.00E+00
1887 T= 574. E= -.80221181E+03 F= -.81073865E+03 E0= -.81073865E+03 EK= 0.85268E+01 SP= 0.00E+00 SK= 0.00E+00
1888 T= 597. E= -.80174303E+03 F= -.81062163E+03 E0= -.81062163E+03 EK= 0.88786E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787427796744E+03 0.23129E+02 -0.67997E+03 2520 0.173E+02
DAV: 2 -0.815429874974E+03 -0.28002E+02 -0.27982E+02 3045 0.305E+01
DAV: 3 -0.815762464039E+03 -0.33259E+00 -0.33250E+00 2970 0.353E+00
DAV: 4 -0.815772229508E+03 -0.97655E-02 -0.97639E-02 3030 0.548E-01 0.154E+01
DAV: 5 -0.811144226635E+03 0.46280E+01 -0.59668E+00 2955 0.639E+00 0.808E+00
DAV: 6 -0.810209610811E+03 0.93462E+00 -0.65443E+00 3000 0.623E+00 0.240E+00
DAV: 7 -0.810262325629E+03 -0.52715E-01 -0.13867E+00 2985 0.278E+00 0.208E+00
DAV: 8 -0.810259986062E+03 0.23396E-02 -0.15009E-01 2940 0.843E-01 0.107E+00
DAV: 9 -0.810250371239E+03 0.96148E-02 -0.46929E-02 2940 0.551E-01 0.572E-01
DAV: 10 -0.810247232422E+03 0.31388E-02 -0.12702E-02 3225 0.397E-01 0.235E-01
DAV: 11 -0.810246355301E+03 0.87712E-03 -0.76079E-03 3060 0.253E-01 0.144E-01
DAV: 12 -0.810245971225E+03 0.38408E-03 -0.22354E-03 3000 0.139E-01 0.974E-02
DAV: 13 -0.810245414273E+03 0.55695E-03 -0.71260E-04 3135 0.114E-01 0.453E-02
DAV: 14 -0.810245178395E+03 0.23588E-03 -0.85861E-04 3270 0.112E-01 0.405E-02
DAV: 15 -0.810245172499E+03 0.58959E-05 -0.48268E-04 2970 0.576E-02 0.312E-02
DAV: 16 -0.810245171166E+03 0.13335E-05 -0.68982E-05 2925 0.174E-02
1889 T= 603. E= -.80127874E+03 F= -.81024517E+03 E0= -.81025964E+03 EK= 0.89664E+01 SP= 0.00E+00 SK= 0.00E+00
1890 T= 586. E= -.80201405E+03 F= -.81072480E+03 E0= -.81072480E+03 EK= 0.87107E+01 SP= 0.00E+00 SK= 0.00E+00
1891 T= 560. E= -.80243970E+03 F= -.81076652E+03 E0= -.81076652E+03 EK= 0.83268E+01 SP= 0.00E+00 SK= 0.00E+00
1892 T= 586. E= -.80232414E+03 F= -.81103938E+03 E0= -.81103938E+03 EK= 0.87152E+01 SP= 0.00E+00 SK= 0.00E+00
1893 T= 618. E= -.80225534E+03 F= -.81144243E+03 E0= -.81144243E+03 EK= 0.91871E+01 SP= 0.00E+00 SK= 0.00E+00
1894 T= 609. E= -.80205129E+03 F= -.81110916E+03 E0= -.81110916E+03 EK= 0.90579E+01 SP= 0.00E+00 SK= 0.00E+00
1895 T= 615. E= -.80174840E+03 F= -.81089425E+03 E0= -.81089425E+03 EK= 0.91458E+01 SP= 0.00E+00 SK= 0.00E+00
1896 T= 631. E= -.80086669E+03 F= -.81024241E+03 E0= -.81024241E+03 EK= 0.93757E+01 SP= 0.00E+00 SK= 0.00E+00
1897 T= 625. E= -.80052327E+03 F= -.80980715E+03 E0= -.80980715E+03 EK= 0.92839E+01 SP= 0.00E+00 SK= 0.00E+00
1898 T= 609. E= -.80099258E+03 F= -.81004623E+03 E0= -.81004623E+03 EK= 0.90536E+01 SP= 0.00E+00 SK= 0.00E+00
1899 T= 607. E= -.80096356E+03 F= -.80998501E+03 E0= -.80998501E+03 EK= 0.90214E+01 SP= 0.00E+00 SK= 0.00E+00
1900 T= 625. E= -.80095058E+03 F= -.81023540E+03 E0= -.81023540E+03 EK= 0.92848E+01 SP= 0.00E+00 SK= 0.00E+00
1901 T= 613. E= -.80136458E+03 F= -.81048194E+03 E0= -.81048194E+03 EK= 0.91174E+01 SP= 0.00E+00 SK= 0.00E+00
1902 T= 617. E= -.80136505E+03 F= -.81054059E+03 E0= -.81054059E+03 EK= 0.91755E+01 SP= 0.00E+00 SK= 0.00E+00
1903 T= 634. E= -.80107114E+03 F= -.81049021E+03 E0= -.81049021E+03 EK= 0.94191E+01 SP= 0.00E+00 SK= 0.00E+00
1904 T= 636. E= -.80153672E+03 F= -.81098627E+03 E0= -.81098627E+03 EK= 0.94496E+01 SP= 0.00E+00 SK= 0.00E+00
1905 T= 596. E= -.80174888E+03 F= -.81060467E+03 E0= -.81060467E+03 EK= 0.88558E+01 SP= 0.00E+00 SK= 0.00E+00
1906 T= 611. E= -.80181297E+03 F= -.81089422E+03 E0= -.81089422E+03 EK= 0.90812E+01 SP= 0.00E+00 SK= 0.00E+00
1907 T= 584. E= -.80223561E+03 F= -.81092346E+03 E0= -.81092346E+03 EK= 0.86878E+01 SP= 0.00E+00 SK= 0.00E+00
1908 T= 558. E= -.80217107E+03 F= -.81046509E+03 E0= -.81046509E+03 EK= 0.82940E+01 SP= 0.00E+00 SK= 0.00E+00
1909 T= 610. E= -.80238416E+03 F= -.81144894E+03 E0= -.81144894E+03 EK= 0.90648E+01 SP= 0.00E+00 SK= 0.00E+00
1910 T= 560. E= -.80230724E+03 F= -.81063432E+03 E0= -.81063432E+03 EK= 0.83271E+01 SP= 0.00E+00 SK= 0.00E+00
1911 T= 562. E= -.80277130E+03 F= -.81112546E+03 E0= -.81112546E+03 EK= 0.83542E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.732981700576E+03 0.77263E+02 -0.15152E+04 2520 0.256E+02
DAV: 2 -0.820548785158E+03 -0.87567E+02 -0.87469E+02 3000 0.543E+01
DAV: 3 -0.821789517988E+03 -0.12407E+01 -0.12402E+01 3000 0.685E+00
DAV: 4 -0.821823686642E+03 -0.34169E-01 -0.34161E-01 3000 0.105E+00 0.206E+01
DAV: 5 -0.812886928174E+03 0.89368E+01 -0.10645E+01 2910 0.809E+00 0.111E+01
DAV: 6 -0.811032333531E+03 0.18546E+01 -0.12661E+01 2940 0.792E+00 0.307E+00
DAV: 7 -0.811158879509E+03 -0.12655E+00 -0.24178E+00 2940 0.355E+00 0.228E+00
DAV: 8 -0.811168230900E+03 -0.93514E-02 -0.21065E-01 3000 0.102E+00 0.111E+00
DAV: 9 -0.811161580159E+03 0.66507E-02 -0.46790E-02 2940 0.531E-01 0.495E-01
DAV: 10 -0.811159818114E+03 0.17620E-02 -0.14190E-02 3405 0.418E-01 0.194E-01
DAV: 11 -0.811160018054E+03 -0.19994E-03 -0.10765E-02 2985 0.245E-01 0.152E-01
DAV: 12 -0.811159752331E+03 0.26572E-03 -0.97797E-04 3000 0.804E-02 0.901E-02
DAV: 13 -0.811159407691E+03 0.34464E-03 -0.64760E-04 3165 0.102E-01 0.420E-02
DAV: 14 -0.811159055194E+03 0.35250E-03 -0.62380E-04 3450 0.119E-01 0.494E-02
DAV: 15 -0.811159008329E+03 0.46864E-04 -0.57175E-04 2940 0.519E-02 0.439E-02
DAV: 16 -0.811158973982E+03 0.34348E-04 -0.20417E-05 2250 0.113E-02 0.415E-02
DAV: 17 -0.811158858756E+03 0.11523E-03 -0.44600E-05 2700 0.265E-02 0.434E-02
DAV: 18 -0.811158597048E+03 0.26171E-03 -0.23138E-04 3300 0.717E-02 0.641E-02
DAV: 19 -0.811158344711E+03 0.25234E-03 -0.92146E-04 3600 0.166E-01 0.635E-02
DAV: 20 -0.811158597003E+03 -0.25229E-03 -0.91953E-04 3630 0.152E-01 0.376E-02
DAV: 21 -0.811158442929E+03 0.15407E-03 -0.99248E-05 3090 0.621E-02 0.381E-02
DAV: 22 -0.811158384003E+03 0.58926E-04 -0.12804E-04 3195 0.399E-02 0.237E-02
DAV: 23 -0.811158371308E+03 0.12694E-04 -0.78104E-05 2955 0.224E-02 0.148E-02
DAV: 24 -0.811158363197E+03 0.81114E-05 -0.49402E-06 2010 0.120E-02
1912 T= 548. E= -.80301358E+03 F= -.81115836E+03 E0= -.81116755E+03 EK= 0.81448E+01 SP= 0.00E+00 SK= 0.00E+00
1913 T= 530. E= -.80293380E+03 F= -.81081673E+03 E0= -.81081673E+03 EK= 0.78829E+01 SP= 0.00E+00 SK= 0.00E+00
1914 T= 544. E= -.80313462E+03 F= -.81122658E+03 E0= -.81122658E+03 EK= 0.80920E+01 SP= 0.00E+00 SK= 0.00E+00
1915 T= 549. E= -.80308294E+03 F= -.81124104E+03 E0= -.81124104E+03 EK= 0.81581E+01 SP= 0.00E+00 SK= 0.00E+00
1916 T= 555. E= -.80280245E+03 F= -.81105550E+03 E0= -.81105550E+03 EK= 0.82530E+01 SP= 0.00E+00 SK= 0.00E+00
1917 T= 585. E= -.80293631E+03 F= -.81163128E+03 E0= -.81163128E+03 EK= 0.86950E+01 SP= 0.00E+00 SK= 0.00E+00
1918 T= 573. E= -.80291358E+03 F= -.81143103E+03 E0= -.81143103E+03 EK= 0.85174E+01 SP= 0.00E+00 SK= 0.00E+00
1919 T= 586. E= -.80260504E+03 F= -.81131471E+03 E0= -.81131471E+03 EK= 0.87097E+01 SP= 0.00E+00 SK= 0.00E+00
1920 T= 561. E= -.80288979E+03 F= -.81123584E+03 E0= -.81123584E+03 EK= 0.83460E+01 SP= 0.00E+00 SK= 0.00E+00
1921 T= 510. E= -.80307143E+03 F= -.81065963E+03 E0= -.81065963E+03 EK= 0.75882E+01 SP= 0.00E+00 SK= 0.00E+00
1922 T= 541. E= -.80238095E+03 F= -.81041954E+03 E0= -.81041954E+03 EK= 0.80386E+01 SP= 0.00E+00 SK= 0.00E+00
1923 T= 559. E= -.80218050E+03 F= -.81049428E+03 E0= -.81049428E+03 EK= 0.83138E+01 SP= 0.00E+00 SK= 0.00E+00
1924 T= 533. E= -.80199841E+03 F= -.80991468E+03 E0= -.80991468E+03 EK= 0.79163E+01 SP= 0.00E+00 SK= 0.00E+00
1925 T= 555. E= -.80191165E+03 F= -.81016635E+03 E0= -.81016635E+03 EK= 0.82547E+01 SP= 0.00E+00 SK= 0.00E+00
1926 T= 534. E= -.80224134E+03 F= -.81017827E+03 E0= -.81017827E+03 EK= 0.79369E+01 SP= 0.00E+00 SK= 0.00E+00
1927 T= 544. E= -.80218553E+03 F= -.81027259E+03 E0= -.81027259E+03 EK= 0.80871E+01 SP= 0.00E+00 SK= 0.00E+00
1928 T= 559. E= -.80220628E+03 F= -.81051295E+03 E0= -.81051295E+03 EK= 0.83067E+01 SP= 0.00E+00 SK= 0.00E+00
1929 T= 550. E= -.80255568E+03 F= -.81073212E+03 E0= -.81073212E+03 EK= 0.81764E+01 SP= 0.00E+00 SK= 0.00E+00
1930 T= 555. E= -.80286518E+03 F= -.81111340E+03 E0= -.81111340E+03 EK= 0.82482E+01 SP= 0.00E+00 SK= 0.00E+00
1931 T= 548. E= -.80328699E+03 F= -.81142741E+03 E0= -.81142741E+03 EK= 0.81404E+01 SP= 0.00E+00 SK= 0.00E+00
1932 T= 574. E= -.80322001E+03 F= -.81175992E+03 E0= -.81175992E+03 EK= 0.85399E+01 SP= 0.00E+00 SK= 0.00E+00
1933 T= 591. E= -.80303154E+03 F= -.81181201E+03 E0= -.81181201E+03 EK= 0.87805E+01 SP= 0.00E+00 SK= 0.00E+00
1934 T= 580. E= -.80335252E+03 F= -.81197750E+03 E0= -.81197750E+03 EK= 0.86250E+01 SP= 0.00E+00 SK= 0.00E+00
1935 T= 553. E= -.80359114E+03 F= -.81180517E+03 E0= -.81180517E+03 EK= 0.82140E+01 SP= 0.00E+00 SK= 0.00E+00
1936 T= 558. E= -.80346874E+03 F= -.81176704E+03 E0= -.81176704E+03 EK= 0.82983E+01 SP= 0.00E+00 SK= 0.00E+00
1937 T= 596. E= -.80292750E+03 F= -.81179008E+03 E0= -.81179008E+03 EK= 0.88626E+01 SP= 0.00E+00 SK= 0.00E+00
1938 T= 596. E= -.80296821E+03 F= -.81182887E+03 E0= -.81182887E+03 EK= 0.88607E+01 SP= 0.00E+00 SK= 0.00E+00
1939 T= 540. E= -.80369006E+03 F= -.81171273E+03 E0= -.81171273E+03 EK= 0.80227E+01 SP= 0.00E+00 SK= 0.00E+00
1940 T= 505. E= -.80435898E+03 F= -.81186810E+03 E0= -.81186810E+03 EK= 0.75091E+01 SP= 0.00E+00 SK= 0.00E+00
1941 T= 492. E= -.80437631E+03 F= -.81168481E+03 E0= -.81168481E+03 EK= 0.73085E+01 SP= 0.00E+00 SK= 0.00E+00
1942 T= 508. E= -.80403241E+03 F= -.81158500E+03 E0= -.81158500E+03 EK= 0.75526E+01 SP= 0.00E+00 SK= 0.00E+00
1943 T= 492. E= -.80387843E+03 F= -.81118765E+03 E0= -.81118765E+03 EK= 0.73092E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.739002496625E+03 0.72156E+02 -0.13410E+04 2520 0.240E+02
DAV: 2 -0.817935472253E+03 -0.78933E+02 -0.78842E+02 2925 0.516E+01
DAV: 3 -0.819046135216E+03 -0.11107E+01 -0.11102E+01 3000 0.637E+00
DAV: 4 -0.819074232578E+03 -0.28097E-01 -0.28092E-01 2970 0.957E-01 0.188E+01
DAV: 5 -0.812031525277E+03 0.70427E+01 -0.86021E+00 2925 0.788E+00 0.999E+00
DAV: 6 -0.810689706380E+03 0.13418E+01 -0.98616E+00 2940 0.716E+00 0.313E+00
DAV: 7 -0.810757391931E+03 -0.67686E-01 -0.18435E+00 2940 0.332E+00 0.224E+00
DAV: 8 -0.810774013043E+03 -0.16621E-01 -0.22421E-01 2955 0.104E+00 0.111E+00
DAV: 9 -0.810771819781E+03 0.21933E-02 -0.44156E-02 2985 0.509E-01 0.598E-01
DAV: 10 -0.810769348203E+03 0.24716E-02 -0.16289E-02 3030 0.373E-01 0.182E-01
DAV: 11 -0.810769585677E+03 -0.23747E-03 -0.88906E-03 3000 0.231E-01 0.118E-01
DAV: 12 -0.810769582022E+03 0.36552E-05 -0.93390E-04 2970 0.665E-02 0.803E-02
DAV: 13 -0.810769533343E+03 0.48679E-04 -0.24023E-04 3030 0.417E-02 0.353E-02
DAV: 14 -0.810769504223E+03 0.29120E-04 -0.20439E-04 3195 0.522E-02 0.224E-02
DAV: 15 -0.810769498403E+03 0.58205E-05 -0.10066E-04 3045 0.289E-02 0.156E-02
DAV: 16 -0.810769496803E+03 0.15999E-05 -0.23911E-05 1875 0.123E-02
1944 T= 467. E= -.80383250E+03 F= -.81076950E+03 E0= -.81078736E+03 EK= 0.69370E+01 SP= 0.00E+00 SK= 0.00E+00
1945 T= 481. E= -.80393237E+03 F= -.81108287E+03 E0= -.81108287E+03 EK= 0.71505E+01 SP= 0.00E+00 SK= 0.00E+00
1946 T= 514. E= -.80365691E+03 F= -.81129620E+03 E0= -.81129620E+03 EK= 0.76393E+01 SP= 0.00E+00 SK= 0.00E+00
1947 T= 561. E= -.80336056E+03 F= -.81169802E+03 E0= -.81169802E+03 EK= 0.83375E+01 SP= 0.00E+00 SK= 0.00E+00
1948 T= 593. E= -.80281368E+03 F= -.81162721E+03 E0= -.81162721E+03 EK= 0.88135E+01 SP= 0.00E+00 SK= 0.00E+00
1949 T= 584. E= -.80252515E+03 F= -.81120702E+03 E0= -.81120702E+03 EK= 0.86819E+01 SP= 0.00E+00 SK= 0.00E+00
1950 T= 536. E= -.80279341E+03 F= -.81076562E+03 E0= -.81076562E+03 EK= 0.79722E+01 SP= 0.00E+00 SK= 0.00E+00
1951 T= 522. E= -.80304342E+03 F= -.81079960E+03 E0= -.81079960E+03 EK= 0.77562E+01 SP= 0.00E+00 SK= 0.00E+00
1952 T= 539. E= -.80285315E+03 F= -.81087102E+03 E0= -.81087102E+03 EK= 0.80179E+01 SP= 0.00E+00 SK= 0.00E+00
1953 T= 575. E= -.80300407E+03 F= -.81155570E+03 E0= -.81155570E+03 EK= 0.85516E+01 SP= 0.00E+00 SK= 0.00E+00
1954 T= 571. E= -.80324913E+03 F= -.81174245E+03 E0= -.81174245E+03 EK= 0.84933E+01 SP= 0.00E+00 SK= 0.00E+00
1955 T= 554. E= -.80362518E+03 F= -.81185470E+03 E0= -.81185470E+03 EK= 0.82295E+01 SP= 0.00E+00 SK= 0.00E+00
1956 T= 547. E= -.80381304E+03 F= -.81194703E+03 E0= -.81194703E+03 EK= 0.81340E+01 SP= 0.00E+00 SK= 0.00E+00
1957 T= 542. E= -.80369736E+03 F= -.81175464E+03 E0= -.81175464E+03 EK= 0.80573E+01 SP= 0.00E+00 SK= 0.00E+00
1958 T= 545. E= -.80382517E+03 F= -.81193207E+03 E0= -.81193207E+03 EK= 0.81069E+01 SP= 0.00E+00 SK= 0.00E+00
1959 T= 529. E= -.80376605E+03 F= -.81162367E+03 E0= -.81162367E+03 EK= 0.78576E+01 SP= 0.00E+00 SK= 0.00E+00
1960 T= 546. E= -.80358002E+03 F= -.81169239E+03 E0= -.81169239E+03 EK= 0.81124E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.761097064981E+03 0.49672E+02 -0.10305E+04 2520 0.213E+02
DAV: 2 -0.816889445602E+03 -0.55792E+02 -0.55652E+02 2880 0.420E+01
DAV: 3 -0.817744714597E+03 -0.85527E+00 -0.85494E+00 3000 0.565E+00
DAV: 4 -0.817766537130E+03 -0.21823E-01 -0.21819E-01 2985 0.827E-01 0.166E+01
DAV: 5 -0.811914686529E+03 0.58519E+01 -0.85186E+00 2940 0.739E+00 0.854E+00
DAV: 6 -0.810872364266E+03 0.10423E+01 -0.67913E+00 2985 0.610E+00 0.318E+00
DAV: 7 -0.810883503837E+03 -0.11140E-01 -0.12032E+00 2970 0.259E+00 0.220E+00
DAV: 8 -0.810884811967E+03 -0.13081E-02 -0.20212E-01 2955 0.101E+00 0.111E+00
DAV: 9 -0.810880364020E+03 0.44479E-02 -0.25399E-02 3165 0.557E-01 0.571E-01
DAV: 10 -0.810878788266E+03 0.15758E-02 -0.16470E-02 3075 0.373E-01 0.278E-01
DAV: 11 -0.810878251280E+03 0.53699E-03 -0.51929E-03 3030 0.214E-01 0.144E-01
DAV: 12 -0.810878073578E+03 0.17770E-03 -0.20258E-03 3000 0.113E-01 0.926E-02
DAV: 13 -0.810878048618E+03 0.24960E-04 -0.38725E-04 3000 0.465E-02 0.510E-02
DAV: 14 -0.810877997822E+03 0.50796E-04 -0.97209E-05 3045 0.522E-02 0.189E-02
DAV: 15 -0.810877973079E+03 0.24742E-04 -0.12623E-04 3255 0.475E-02 0.131E-02
DAV: 16 -0.810877975593E+03 -0.25134E-05 -0.78370E-05 3000 0.213E-02
1961 T= 510. E= -.80330372E+03 F= -.81087798E+03 E0= -.81089922E+03 EK= 0.75743E+01 SP= 0.00E+00 SK= 0.00E+00
1962 T= 533. E= -.80321308E+03 F= -.81113437E+03 E0= -.81113437E+03 EK= 0.79213E+01 SP= 0.00E+00 SK= 0.00E+00
1963 T= 574. E= -.80292481E+03 F= -.81145593E+03 E0= -.81145593E+03 EK= 0.85311E+01 SP= 0.00E+00 SK= 0.00E+00
1964 T= 579. E= -.80286339E+03 F= -.81147536E+03 E0= -.81147536E+03 EK= 0.86120E+01 SP= 0.00E+00 SK= 0.00E+00
1965 T= 582. E= -.80318372E+03 F= -.81182836E+03 E0= -.81182836E+03 EK= 0.86446E+01 SP= 0.00E+00 SK= 0.00E+00
1966 T= 538. E= -.80394847E+03 F= -.81194731E+03 E0= -.81194731E+03 EK= 0.79988E+01 SP= 0.00E+00 SK= 0.00E+00
1967 T= 484. E= -.80415543E+03 F= -.81135006E+03 E0= -.81135006E+03 EK= 0.71946E+01 SP= 0.00E+00 SK= 0.00E+00
1968 T= 476. E= -.80440744E+03 F= -.81147909E+03 E0= -.81147909E+03 EK= 0.70717E+01 SP= 0.00E+00 SK= 0.00E+00
1969 T= 484. E= -.80433241E+03 F= -.81153414E+03 E0= -.81153414E+03 EK= 0.72017E+01 SP= 0.00E+00 SK= 0.00E+00
1970 T= 480. E= -.80436580E+03 F= -.81150477E+03 E0= -.81150477E+03 EK= 0.71390E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.789328705353E+03 0.21549E+02 -0.64260E+03 2520 0.168E+02
DAV: 2 -0.816642217262E+03 -0.27314E+02 -0.27296E+02 3030 0.299E+01
DAV: 3 -0.816988530032E+03 -0.34631E+00 -0.34622E+00 2985 0.361E+00
DAV: 4 -0.816998747443E+03 -0.10217E-01 -0.10216E-01 3030 0.556E-01 0.151E+01
DAV: 5 -0.812528166707E+03 0.44706E+01 -0.57543E+00 2985 0.635E+00 0.787E+00
DAV: 6 -0.811593966827E+03 0.93420E+00 -0.59182E+00 3000 0.613E+00 0.248E+00
DAV: 7 -0.811648974860E+03 -0.55008E-01 -0.13718E+00 2970 0.273E+00 0.204E+00
DAV: 8 -0.811640229282E+03 0.87456E-02 -0.12836E-01 2985 0.791E-01 0.103E+00
DAV: 9 -0.811630456518E+03 0.97728E-02 -0.38263E-02 3000 0.480E-01 0.428E-01
DAV: 10 -0.811626731545E+03 0.37250E-02 -0.91646E-03 3360 0.417E-01 0.204E-01
DAV: 11 -0.811626101100E+03 0.63045E-03 -0.13135E-02 3000 0.317E-01 0.153E-01
DAV: 12 -0.811625639082E+03 0.46202E-03 -0.21825E-03 3015 0.132E-01 0.909E-02
DAV: 13 -0.811625238308E+03 0.40077E-03 -0.45924E-04 3120 0.928E-02 0.509E-02
DAV: 14 -0.811624872602E+03 0.36571E-03 -0.75949E-04 3735 0.157E-01 0.398E-02
DAV: 15 -0.811624915689E+03 -0.43087E-04 -0.87672E-04 2955 0.606E-02 0.344E-02
DAV: 16 -0.811624911358E+03 0.43306E-05 -0.42154E-05 2535 0.133E-02
1971 T= 496. E= -.80425088E+03 F= -.81162491E+03 E0= -.81162957E+03 EK= 0.73740E+01 SP= 0.00E+00 SK= 0.00E+00
1972 T= 481. E= -.80402801E+03 F= -.81117607E+03 E0= -.81117607E+03 EK= 0.71481E+01 SP= 0.00E+00 SK= 0.00E+00
1973 T= 448. E= -.80432812E+03 F= -.81098776E+03 E0= -.81098776E+03 EK= 0.66596E+01 SP= 0.00E+00 SK= 0.00E+00
1974 T= 473. E= -.80419160E+03 F= -.81122821E+03 E0= -.81122821E+03 EK= 0.70366E+01 SP= 0.00E+00 SK= 0.00E+00
1975 T= 490. E= -.80383283E+03 F= -.81111874E+03 E0= -.81111874E+03 EK= 0.72859E+01 SP= 0.00E+00 SK= 0.00E+00
1976 T= 502. E= -.80389424E+03 F= -.81135452E+03 E0= -.81135452E+03 EK= 0.74603E+01 SP= 0.00E+00 SK= 0.00E+00
1977 T= 509. E= -.80411754E+03 F= -.81168930E+03 E0= -.81168930E+03 EK= 0.75718E+01 SP= 0.00E+00 SK= 0.00E+00
1978 T= 490. E= -.80417269E+03 F= -.81145579E+03 E0= -.81145579E+03 EK= 0.72831E+01 SP= 0.00E+00 SK= 0.00E+00
1979 T= 487. E= -.80391465E+03 F= -.81115436E+03 E0= -.81115436E+03 EK= 0.72397E+01 SP= 0.00E+00 SK= 0.00E+00
1980 T= 490. E= -.80364079E+03 F= -.81092283E+03 E0= -.81092283E+03 EK= 0.72820E+01 SP= 0.00E+00 SK= 0.00E+00
1981 T= 523. E= -.80348600E+03 F= -.81125494E+03 E0= -.81125494E+03 EK= 0.77689E+01 SP= 0.00E+00 SK= 0.00E+00
1982 T= 567. E= -.80263356E+03 F= -.81106924E+03 E0= -.81106924E+03 EK= 0.84357E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.787406966151E+03 0.24218E+02 -0.68877E+03 2520 0.174E+02
DAV: 2 -0.815967356756E+03 -0.28560E+02 -0.28544E+02 3045 0.306E+01
DAV: 3 -0.816316916759E+03 -0.34956E+00 -0.34948E+00 2970 0.362E+00
DAV: 4 -0.816327289606E+03 -0.10373E-01 -0.10371E-01 3030 0.563E-01 0.146E+01
DAV: 5 -0.812238050565E+03 0.40892E+01 -0.52551E+00 2940 0.581E+00 0.776E+00
DAV: 6 -0.811364334418E+03 0.87372E+00 -0.55602E+00 3000 0.574E+00 0.234E+00
DAV: 7 -0.811424598924E+03 -0.60265E-01 -0.12389E+00 3000 0.262E+00 0.195E+00
DAV: 8 -0.811418858539E+03 0.57404E-02 -0.11913E-01 2925 0.829E-01 0.120E+00
DAV: 9 -0.811411226828E+03 0.76317E-02 -0.44839E-02 3030 0.532E-01 0.612E-01
DAV: 10 -0.811404874315E+03 0.63525E-02 -0.14522E-02 3120 0.469E-01 0.206E-01
DAV: 11 -0.811404730601E+03 0.14371E-03 -0.14203E-02 3000 0.347E-01 0.145E-01
DAV: 12 -0.811404834374E+03 -0.10377E-03 -0.27829E-03 2865 0.111E-01 0.120E-01
DAV: 13 -0.811404691808E+03 0.14257E-03 -0.33777E-04 3000 0.400E-02 0.731E-02
DAV: 14 -0.811404591571E+03 0.10024E-03 -0.10011E-03 3000 0.855E-02 0.609E-02
DAV: 15 -0.811404557072E+03 0.34499E-04 -0.26196E-04 3300 0.506E-02 0.397E-02
DAV: 16 -0.811404547670E+03 0.94022E-05 -0.15850E-04 2940 0.300E-02 0.131E-02
DAV: 17 -0.811404546636E+03 0.10344E-05 -0.11870E-05 1935 0.941E-03
1983 T= 612. E= -.80231233E+03 F= -.81140455E+03 E0= -.81141650E+03 EK= 0.90922E+01 SP= 0.00E+00 SK= 0.00E+00
1984 T= 587. E= -.80253824E+03 F= -.81126268E+03 E0= -.81126268E+03 EK= 0.87244E+01 SP= 0.00E+00 SK= 0.00E+00
1985 T= 562. E= -.80271475E+03 F= -.81107355E+03 E0= -.81107355E+03 EK= 0.83588E+01 SP= 0.00E+00 SK= 0.00E+00
1986 T= 551. E= -.80249915E+03 F= -.81068537E+03 E0= -.81068537E+03 EK= 0.81862E+01 SP= 0.00E+00 SK= 0.00E+00
1987 T= 515. E= -.80242588E+03 F= -.81007933E+03 E0= -.81007933E+03 EK= 0.76535E+01 SP= 0.00E+00 SK= 0.00E+00
1988 T= 522. E= -.80200303E+03 F= -.80976228E+03 E0= -.80976228E+03 EK= 0.77593E+01 SP= 0.00E+00 SK= 0.00E+00
1989 T= 534. E= -.80202525E+03 F= -.80996330E+03 E0= -.80996330E+03 EK= 0.79380E+01 SP= 0.00E+00 SK= 0.00E+00
1990 T= 540. E= -.80290013E+03 F= -.81092969E+03 E0= -.81092969E+03 EK= 0.80296E+01 SP= 0.00E+00 SK= 0.00E+00
1991 T= 506. E= -.80337801E+03 F= -.81089690E+03 E0= -.81089690E+03 EK= 0.75189E+01 SP= 0.00E+00 SK= 0.00E+00
1992 T= 517. E= -.80362477E+03 F= -.81130430E+03 E0= -.81130430E+03 EK= 0.76795E+01 SP= 0.00E+00 SK= 0.00E+00
1993 T= 555. E= -.80349112E+03 F= -.81174358E+03 E0= -.81174358E+03 EK= 0.82525E+01 SP= 0.00E+00 SK= 0.00E+00
1994 T= 510. E= -.80353649E+03 F= -.81112066E+03 E0= -.81112066E+03 EK= 0.75842E+01 SP= 0.00E+00 SK= 0.00E+00
1995 T= 503. E= -.80404528E+03 F= -.81152070E+03 E0= -.81152070E+03 EK= 0.74754E+01 SP= 0.00E+00 SK= 0.00E+00
1996 T= 500. E= -.80407853E+03 F= -.81151020E+03 E0= -.81151020E+03 EK= 0.74317E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.780856314888E+03 0.30548E+02 -0.80407E+03 2520 0.187E+02
DAV: 2 -0.815704694264E+03 -0.34848E+02 -0.34830E+02 2985 0.340E+01
DAV: 3 -0.816143272273E+03 -0.43858E+00 -0.43848E+00 2985 0.401E+00
DAV: 4 -0.816156381120E+03 -0.13109E-01 -0.13107E-01 3000 0.633E-01 0.154E+01
DAV: 5 -0.811451841243E+03 0.47045E+01 -0.68042E+00 2910 0.620E+00 0.790E+00
DAV: 6 -0.810636149651E+03 0.81569E+00 -0.57194E+00 2955 0.514E+00 0.266E+00
DAV: 7 -0.810664701301E+03 -0.28552E-01 -0.10086E+00 2940 0.237E+00 0.174E+00
DAV: 8 -0.810672440916E+03 -0.77396E-02 -0.13076E-01 2940 0.811E-01 0.671E-01
DAV: 9 -0.810669555687E+03 0.28852E-02 -0.23622E-02 2970 0.361E-01 0.304E-01
DAV: 10 -0.810669635498E+03 -0.79811E-04 -0.46160E-03 3105 0.193E-01 0.111E-01
DAV: 11 -0.810669628049E+03 0.74487E-05 -0.21964E-03 2955 0.121E-01 0.693E-02
DAV: 12 -0.810669624123E+03 0.39258E-05 -0.30177E-04 3000 0.418E-02 0.345E-02
DAV: 13 -0.810669611636E+03 0.12488E-04 -0.75985E-05 2820 0.329E-02 0.141E-02
DAV: 14 -0.810669602500E+03 0.91362E-05 -0.45817E-05 2670 0.318E-02
1997 T= 450. E= -.80398065E+03 F= -.81066960E+03 E0= -.81067347E+03 EK= 0.66890E+01 SP= 0.00E+00 SK= 0.00E+00
1998 T= 443. E= -.80473045E+03 F= -.81131329E+03 E0= -.81131329E+03 EK= 0.65828E+01 SP= 0.00E+00 SK= 0.00E+00
1999 T= 444. E= -.80524133E+03 F= -.81184162E+03 E0= -.81184162E+03 EK= 0.66003E+01 SP= 0.00E+00 SK= 0.00E+00
2000 T= 472. E= -.80529119E+03 F= -.81230480E+03 E0= -.81230480E+03 EK= 0.70136E+01 SP= 0.00E+00 SK= 0.00E+00
2001 T= 492. E= -.80543683E+03 F= -.81275651E+03 E0= -.81275651E+03 EK= 0.73197E+01 SP= 0.00E+00 SK= 0.00E+00
2002 T= 463. E= -.80520923E+03 F= -.81209313E+03 E0= -.81209313E+03 EK= 0.68839E+01 SP= 0.00E+00 SK= 0.00E+00
2003 T= 435. E= -.80505831E+03 F= -.81152085E+03 E0= -.81152085E+03 EK= 0.64625E+01 SP= 0.00E+00 SK= 0.00E+00
2004 T= 459. E= -.80480586E+03 F= -.81162635E+03 E0= -.81162635E+03 EK= 0.68205E+01 SP= 0.00E+00 SK= 0.00E+00
2005 T= 491. E= -.80429489E+03 F= -.81159642E+03 E0= -.81159642E+03 EK= 0.73015E+01 SP= 0.00E+00 SK= 0.00E+00
2006 T= 527. E= -.80398942E+03 F= -.81182603E+03 E0= -.81182603E+03 EK= 0.78366E+01 SP= 0.00E+00 SK= 0.00E+00
2007 T= 534. E= -.80404986E+03 F= -.81198244E+03 E0= -.81198244E+03 EK= 0.79326E+01 SP= 0.00E+00 SK= 0.00E+00
2008 T= 502. E= -.80391860E+03 F= -.81137963E+03 E0= -.81137963E+03 EK= 0.74610E+01 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.788608876997E+03 0.22061E+02 -0.67332E+03 2520 0.172E+02
DAV: 2 -0.815942319728E+03 -0.27333E+02 -0.27316E+02 3000 0.301E+01
DAV: 3 -0.816281152447E+03 -0.33883E+00 -0.33875E+00 3000 0.353E+00
DAV: 4 -0.816291313499E+03 -0.10161E-01 -0.10159E-01 3000 0.557E-01 0.154E+01
DAV: 5 -0.812213142756E+03 0.40782E+01 -0.55464E+00 2985 0.619E+00 0.804E+00
DAV: 6 -0.811394748860E+03 0.81839E+00 -0.55189E+00 2970 0.566E+00 0.248E+00
DAV: 7 -0.811426265724E+03 -0.31517E-01 -0.11518E+00 3000 0.260E+00 0.188E+00
DAV: 8 -0.811423298406E+03 0.29673E-02 -0.12250E-01 2970 0.781E-01 0.875E-01
DAV: 9 -0.811415471755E+03 0.78267E-02 -0.25829E-02 3000 0.422E-01 0.378E-01
DAV: 10 -0.811412532093E+03 0.29397E-02 -0.72945E-03 3270 0.361E-01 0.160E-01
DAV: 11 -0.811412522118E+03 0.99754E-05 -0.91955E-03 2955 0.241E-01 0.133E-01
DAV: 12 -0.811412263975E+03 0.25814E-03 -0.96716E-04 3000 0.827E-02 0.784E-02
DAV: 13 -0.811412040393E+03 0.22358E-03 -0.34968E-04 3000 0.761E-02 0.332E-02
DAV: 14 -0.811411944069E+03 0.96325E-04 -0.36447E-04 3225 0.898E-02 0.451E-02
DAV: 15 -0.811411947103E+03 -0.30347E-05 -0.38267E-04 2925 0.443E-02 0.214E-02
DAV: 16 -0.811411946165E+03 0.93871E-06 -0.41958E-05 2595 0.143E-02
2009 T= 542. E= -.80335435E+03 F= -.81141195E+03 E0= -.81141615E+03 EK= 0.80576E+01 SP= 0.00E+00 SK= 0.00E+00
2010 T= 529. E= -.80291938E+03 F= -.81078375E+03 E0= -.81078375E+03 EK= 0.78644E+01 SP= 0.00E+00 SK= 0.00E+00
2011 T= 517. E= -.80305699E+03 F= -.81074257E+03 E0= -.81074257E+03 EK= 0.76856E+01 SP= 0.00E+00 SK= 0.00E+00
2012 T= 534. E= -.80308202E+03 F= -.81102636E+03 E0= -.81102636E+03 EK= 0.79443E+01 SP= 0.00E+00 SK= 0.00E+00
2013 T= 528. E= -.80268085E+03 F= -.81052927E+03 E0= -.81052927E+03 EK= 0.78484E+01 SP= 0.00E+00 SK= 0.00E+00
2014 T= 555. E= -.80237984E+03 F= -.81063236E+03 E0= -.81063236E+03 EK= 0.82525E+01 SP= 0.00E+00 SK= 0.00E+00
2015 T= 561. E= -.80250091E+03 F= -.81084132E+03 E0= -.81084132E+03 EK= 0.83404E+01 SP= 0.00E+00 SK= 0.00E+00