./transitionstate1 OSZICAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.412911242278E+03 0.41291E+03 -0.15818E+04 424 0.706E+02
DAV: 2 -0.998401775253E+01 -0.42290E+03 -0.40554E+03 602 0.165E+02
DAV: 3 -0.140290868955E+03 -0.13031E+03 -0.12959E+03 536 0.983E+01
DAV: 4 -0.148904231811E+03 -0.86134E+01 -0.85943E+01 464 0.312E+01
DAV: 5 -0.149138001472E+03 -0.23377E+00 -0.23366E+00 528 0.474E+00 0.248E+01
DAV: 6 -0.136699141954E+03 0.12439E+02 -0.37731E+01 457 0.261E+01 0.131E+01
DAV: 7 -0.135275598444E+03 0.14235E+01 -0.49451E+00 496 0.901E+00 0.604E+00
DAV: 8 -0.134643755447E+03 0.63184E+00 -0.91443E-01 472 0.442E+00 0.210E+00
DAV: 9 -0.134485573899E+03 0.15818E+00 -0.29480E-01 464 0.218E+00 0.591E-01
DAV: 10 -0.134465376144E+03 0.20198E-01 -0.57391E-02 472 0.103E+00 0.394E-01
DAV: 11 -0.134457996875E+03 0.73793E-02 -0.10142E-02 464 0.470E-01 0.183E-01
DAV: 12 -0.134454486089E+03 0.35108E-02 -0.69304E-03 464 0.303E-01 0.121E-01
DAV: 13 -0.134457433013E+03 -0.29469E-02 -0.30520E-03 480 0.246E-01 0.860E-02
DAV: 14 -0.134465505662E+03 -0.80726E-02 -0.27242E-03 456 0.208E-01 0.486E-02
DAV: 15 -0.134470487145E+03 -0.49815E-02 -0.72124E-04 504 0.106E-01 0.424E-02
DAV: 16 -0.134474798504E+03 -0.43114E-02 -0.53621E-04 512 0.896E-02 0.290E-02
DAV: 17 -0.134476327889E+03 -0.15294E-02 -0.15480E-04 528 0.549E-02 0.121E-02
DAV: 18 -0.134478065629E+03 -0.17377E-02 -0.22621E-04 480 0.502E-02 0.180E-02
DAV: 19 -0.134478397137E+03 -0.33151E-03 -0.16852E-05 376 0.205E-02 0.119E-02
DAV: 20 -0.134478963399E+03 -0.56626E-03 -0.12470E-04 472 0.418E-02 0.131E-02
DAV: 21 -0.134479024469E+03 -0.61070E-04 -0.17204E-05 424 0.214E-02 0.771E-03
DAV: 22 -0.134479090574E+03 -0.66105E-04 -0.11457E-05 329 0.131E-02 0.342E-03
DAV: 23 -0.134479140176E+03 -0.49602E-04 -0.51297E-06 336 0.858E-03 0.186E-03
DAV: 24 -0.134479153012E+03 -0.12836E-04 -0.24802E-06 336 0.568E-03 0.254E-03
DAV: 25 -0.134479163339E+03 -0.10328E-04 -0.12477E-06 328 0.542E-03 0.112E-03
DAV: 26 -0.134479167477E+03 -0.41382E-05 -0.10307E-06 328 0.353E-03
1 F= -.13447917E+03 E0= -.13448390E+03 d E =-.134479E+03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134471505444E+03 0.76579E-02 -0.10385E+00 411 0.438E+00 0.382E-01
DAV: 2 -0.134474347214E+03 -0.28418E-02 -0.45677E-02 457 0.827E-01 0.218E-01
DAV: 3 -0.134473504165E+03 0.84305E-03 -0.20663E-03 464 0.208E-01 0.139E-01
DAV: 4 -0.134473157732E+03 0.34643E-03 -0.16165E-03 456 0.180E-01 0.429E-02
DAV: 5 -0.134473132585E+03 0.25147E-04 -0.36676E-04 536 0.967E-02 0.273E-02
DAV: 6 -0.134473130147E+03 0.24378E-05 -0.94476E-05 472 0.420E-02
2 F= -.13447313E+03 E0= -.13447908E+03 d E =0.603733E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134481303151E+03 -0.81706E-02 -0.81390E-01 411 0.366E+00 0.305E-01
DAV: 2 -0.134483242156E+03 -0.19390E-02 -0.30692E-02 457 0.620E-01 0.166E-01
DAV: 3 -0.134482775224E+03 0.46693E-03 -0.11531E-03 464 0.143E-01 0.106E-01
DAV: 4 -0.134482647076E+03 0.12815E-03 -0.91113E-04 441 0.128E-01 0.262E-02
DAV: 5 -0.134482673828E+03 -0.26752E-04 -0.23252E-04 496 0.603E-02 0.197E-02
DAV: 6 -0.134482679449E+03 -0.56210E-05 -0.23460E-05 424 0.227E-02
3 F= -.13448268E+03 E0= -.13448786E+03 d E =-.954930E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134483669964E+03 -0.99614E-03 -0.75731E-02 404 0.131E+00 0.817E-02
DAV: 2 -0.134483892637E+03 -0.22267E-03 -0.29292E-03 464 0.214E-01 0.548E-02
DAV: 3 -0.134483852515E+03 0.40122E-04 -0.10026E-04 456 0.497E-02 0.341E-02
DAV: 4 -0.134483839690E+03 0.12824E-04 -0.54039E-05 457 0.333E-02 0.110E-02
DAV: 5 -0.134483839407E+03 0.28370E-06 -0.15915E-05 408 0.191E-02
4 F= -.13448384E+03 E0= -.13448892E+03 d E =-.115996E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134484538903E+03 -0.69921E-03 -0.49827E-02 404 0.103E+00 0.627E-02
DAV: 2 -0.134484639934E+03 -0.10103E-03 -0.14574E-03 472 0.143E-01 0.378E-02
DAV: 3 -0.134484619289E+03 0.20645E-04 -0.46413E-05 464 0.302E-02 0.245E-02
DAV: 4 -0.134484613269E+03 0.60199E-05 -0.39267E-05 433 0.277E-02
5 F= -.13448461E+03 E0= -.13448979E+03 d E =-.773862E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134486326076E+03 -0.17068E-02 -0.12146E-01 376 0.164E+00 0.957E-02
DAV: 2 -0.134486486003E+03 -0.15993E-03 -0.25603E-03 449 0.207E-01 0.566E-02
DAV: 3 -0.134486459209E+03 0.26794E-04 -0.93604E-05 480 0.455E-02 0.358E-02
DAV: 4 -0.134486452396E+03 0.68129E-05 -0.95308E-05 442 0.435E-02
6 F= -.13448645E+03 E0= -.13449156E+03 d E =-.183913E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134487423486E+03 -0.96428E-03 -0.59754E-02 376 0.115E+00 0.659E-02
DAV: 2 -0.134487512161E+03 -0.88675E-04 -0.12224E-03 472 0.140E-01 0.368E-02
DAV: 3 -0.134487499626E+03 0.12535E-04 -0.32750E-05 410 0.280E-02 0.228E-02
DAV: 4 -0.134487497552E+03 0.20738E-05 -0.38570E-05 450 0.291E-02
7 F= -.13448750E+03 E0= -.13449264E+03 d E =-.104516E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134489403034E+03 -0.19034E-02 -0.37436E-01 376 0.283E+00 0.149E-01
DAV: 2 -0.134489890958E+03 -0.48792E-03 -0.66639E-03 404 0.321E-01 0.866E-02
DAV: 3 -0.134489819018E+03 0.71940E-04 -0.16791E-04 443 0.613E-02 0.517E-02
DAV: 4 -0.134489797206E+03 0.21813E-04 -0.17329E-04 450 0.625E-02 0.112E-02
DAV: 5 -0.134489799925E+03 -0.27194E-05 -0.36501E-05 464 0.271E-02
8 F= -.13448980E+03 E0= -.13449495E+03 d E =-.230237E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134491003149E+03 -0.12059E-02 -0.17381E-01 376 0.193E+00 0.101E-01
DAV: 2 -0.134491241845E+03 -0.23870E-03 -0.31324E-03 432 0.219E-01 0.595E-02
DAV: 3 -0.134491209304E+03 0.32542E-04 -0.69445E-05 488 0.440E-02 0.361E-02
DAV: 4 -0.134491203516E+03 0.57881E-05 -0.10253E-04 456 0.473E-02 0.103E-02
DAV: 5 -0.134491203458E+03 0.58165E-07 -0.18092E-05 361 0.219E-02
9 F= -.13449120E+03 E0= -.13449634E+03 d E =-.140353E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134491376883E+03 -0.17337E-03 -0.93326E-03 418 0.447E-01 0.304E-02
DAV: 2 -0.134491404172E+03 -0.27289E-04 -0.36105E-04 450 0.706E-02 0.162E-02
DAV: 3 -0.134491401862E+03 0.23105E-05 -0.94887E-06 336 0.145E-02
10 F= -.13449140E+03 E0= -.13449654E+03 d E =-.198404E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134492471644E+03 -0.10675E-02 -0.18721E-01 376 0.202E+00 0.104E-01
DAV: 2 -0.134492740372E+03 -0.26873E-03 -0.34928E-03 390 0.235E-01 0.603E-02
DAV: 3 -0.134492705362E+03 0.35010E-04 -0.71187E-05 443 0.422E-02 0.369E-02
DAV: 4 -0.134492693807E+03 0.11556E-04 -0.97843E-05 464 0.487E-02 0.808E-03
DAV: 5 -0.134492695424E+03 -0.16172E-05 -0.22294E-05 400 0.215E-02
11 F= -.13449270E+03 E0= -.13449784E+03 d E =-.129356E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134493731138E+03 -0.10373E-02 -0.22202E-01 376 0.222E+00 0.113E-01
DAV: 2 -0.134494077239E+03 -0.34610E-03 -0.44244E-03 419 0.267E-01 0.656E-02
DAV: 3 -0.134494042378E+03 0.34861E-04 -0.84525E-05 472 0.472E-02 0.410E-02
DAV: 4 -0.134494031697E+03 0.10681E-04 -0.13214E-04 457 0.579E-02 0.110E-02
DAV: 5 -0.134494032787E+03 -0.10897E-05 -0.30957E-05 457 0.251E-02
12 F= -.13449403E+03 E0= -.13449915E+03 d E =-.133736E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134495193930E+03 -0.11622E-02 -0.41346E-01 376 0.305E+00 0.156E-01
DAV: 2 -0.134495859159E+03 -0.66523E-03 -0.84270E-03 397 0.370E-01 0.895E-02
DAV: 3 -0.134495791684E+03 0.67476E-04 -0.15557E-04 480 0.664E-02 0.565E-02
DAV: 4 -0.134495772733E+03 0.18951E-04 -0.28162E-04 457 0.853E-02 0.171E-02
DAV: 5 -0.134495773880E+03 -0.11472E-05 -0.65776E-05 457 0.372E-02
13 F= -.13449577E+03 E0= -.13450090E+03 d E =-.174109E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134496547071E+03 -0.77434E-03 -0.14061E-01 376 0.178E+00 0.932E-02
DAV: 2 -0.134496791705E+03 -0.24463E-03 -0.30471E-03 440 0.223E-01 0.532E-02
DAV: 3 -0.134496773139E+03 0.18566E-04 -0.55468E-05 488 0.394E-02 0.342E-02
DAV: 4 -0.134496770043E+03 0.30959E-05 -0.99486E-05 464 0.506E-02
14 F= -.13449677E+03 E0= -.13450189E+03 d E =-.996163E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134497759758E+03 -0.98662E-03 -0.23147E-01 376 0.227E+00 0.123E-01
DAV: 2 -0.134498119953E+03 -0.36020E-03 -0.47040E-03 376 0.279E-01 0.720E-02
DAV: 3 -0.134498081904E+03 0.38049E-04 -0.97200E-05 472 0.526E-02 0.451E-02
DAV: 4 -0.134498074040E+03 0.78643E-05 -0.17317E-04 442 0.654E-02 0.143E-02
DAV: 5 -0.134498073932E+03 0.10783E-06 -0.35627E-05 449 0.282E-02
15 F= -.13449807E+03 E0= -.13450318E+03 d E =-.130389E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499073252E+03 -0.99921E-03 -0.37923E-01 376 0.293E+00 0.155E-01
DAV: 2 -0.134499706774E+03 -0.63352E-03 -0.79842E-03 376 0.362E-01 0.886E-02
DAV: 3 -0.134499647365E+03 0.59409E-04 -0.14512E-04 480 0.637E-02 0.561E-02
DAV: 4 -0.134499630943E+03 0.16422E-04 -0.25058E-04 449 0.808E-02 0.160E-02
DAV: 5 -0.134499632384E+03 -0.14405E-05 -0.59062E-05 449 0.352E-02
16 F= -.13449963E+03 E0= -.13450475E+03 d E =-.155845E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500594188E+03 -0.96324E-03 -0.50002E-01 376 0.336E+00 0.179E-01
DAV: 2 -0.134501431609E+03 -0.83742E-03 -0.10581E-02 376 0.418E-01 0.103E-01
DAV: 3 -0.134501351921E+03 0.79688E-04 -0.19307E-04 480 0.747E-02 0.652E-02
DAV: 4 -0.134501331932E+03 0.19989E-04 -0.35413E-04 464 0.955E-02 0.195E-02
DAV: 5 -0.134501332797E+03 -0.86446E-06 -0.79852E-05 464 0.414E-02
17 F= -.13450133E+03 E0= -.13450646E+03 d E =-.170041E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502232177E+03 -0.90024E-03 -0.53489E-01 376 0.348E+00 0.187E-01
DAV: 2 -0.134503139054E+03 -0.90688E-03 -0.11417E-02 376 0.434E-01 0.107E-01
DAV: 3 -0.134503053028E+03 0.86026E-04 -0.20561E-04 480 0.775E-02 0.675E-02
DAV: 4 -0.134503032361E+03 0.20667E-04 -0.38323E-04 464 0.997E-02 0.202E-02
DAV: 5 -0.134503033679E+03 -0.13177E-05 -0.88089E-05 457 0.432E-02
18 F= -.13450303E+03 E0= -.13450816E+03 d E =-.170088E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503461523E+03 -0.42916E-03 -0.45280E-02 376 0.101E+00 0.564E-02
DAV: 2 -0.134503546156E+03 -0.84633E-04 -0.10333E-03 456 0.130E-01 0.321E-02
DAV: 3 -0.134503540663E+03 0.54933E-05 -0.17867E-05 384 0.246E-02
19 F= -.13450354E+03 E0= -.13450864E+03 d E =-.506984E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503338060E+03 0.20810E-03 -0.79860E-03 390 0.423E-01 0.226E-02
DAV: 2 -0.134503356420E+03 -0.18360E-04 -0.20382E-04 464 0.578E-02 0.149E-02
DAV: 3 -0.134503354765E+03 0.16541E-05 -0.52729E-06 336 0.145E-02
20 F= -.13450335E+03 E0= -.13450846E+03 d E =0.185897E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501697176E+03 0.16592E-02 -0.31188E-01 376 0.265E+00 0.142E-01
DAV: 2 -0.134502182281E+03 -0.48511E-03 -0.61686E-03 421 0.317E-01 0.811E-02
DAV: 3 -0.134502130304E+03 0.51977E-04 -0.11748E-04 457 0.566E-02 0.505E-02
DAV: 4 -0.134502115233E+03 0.15070E-04 -0.19111E-04 428 0.705E-02 0.129E-02
DAV: 5 -0.134502116822E+03 -0.15886E-05 -0.46274E-05 464 0.310E-02
21 F= -.13450212E+03 E0= -.13450720E+03 d E =0.123794E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134498106643E+03 0.40086E-02 -0.10663E+00 376 0.489E+00 0.261E-01
DAV: 2 -0.134499854112E+03 -0.17475E-02 -0.21885E-02 390 0.599E-01 0.150E-01
DAV: 3 -0.134499668663E+03 0.18545E-03 -0.39284E-04 464 0.107E-01 0.945E-02
DAV: 4 -0.134499615997E+03 0.52666E-04 -0.73126E-04 464 0.139E-01 0.258E-02
DAV: 5 -0.134499620267E+03 -0.42707E-05 -0.17451E-04 464 0.608E-02 0.226E-02
DAV: 6 -0.134499617173E+03 0.30940E-05 -0.52030E-05 464 0.313E-02
22 F= -.13449962E+03 E0= -.13450468E+03 d E =0.249965E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499307373E+03 0.31289E-03 -0.12580E-02 376 0.532E-01 0.308E-02
DAV: 2 -0.134499332005E+03 -0.24632E-04 -0.28565E-04 464 0.681E-02 0.170E-02
DAV: 3 -0.134499330901E+03 0.11035E-05 -0.42297E-06 328 0.121E-02
23 F= -.13449933E+03 E0= -.13450439E+03 d E =0.286272E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499382935E+03 -0.50931E-04 -0.47926E-04 450 0.102E-01 0.626E-03
DAV: 2 -0.134499384825E+03 -0.18899E-05 -0.14350E-05 368 0.162E-02
24 F= -.13449938E+03 E0= -.13450444E+03 d E =-.539241E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499561551E+03 -0.17862E-03 -0.68249E-03 376 0.386E-01 0.221E-02
DAV: 2 -0.134499571677E+03 -0.10126E-04 -0.13337E-04 464 0.470E-02 0.137E-02
DAV: 3 -0.134499570851E+03 0.82546E-06 -0.28588E-06 336 0.898E-03
25 F= -.13449957E+03 E0= -.13450463E+03 d E =-.186026E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499223347E+03 0.34833E-03 -0.16409E-02 397 0.609E-01 0.336E-02
DAV: 2 -0.134499250771E+03 -0.27424E-04 -0.35889E-04 449 0.773E-02 0.191E-02
DAV: 3 -0.134499246231E+03 0.45402E-05 -0.59240E-06 322 0.152E-02
26 F= -.13449925E+03 E0= -.13450429E+03 d E =0.324620E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499239233E+03 0.11538E-04 -0.63984E-04 442 0.123E-01 0.630E-03
DAV: 2 -0.134499240896E+03 -0.16629E-05 -0.20066E-05 340 0.191E-02
27 F= -.13449924E+03 E0= -.13450427E+03 d E =0.533457E-05
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499429086E+03 -0.18985E-03 -0.46518E-03 383 0.323E-01 0.180E-02
DAV: 2 -0.134499435912E+03 -0.68263E-05 -0.91056E-05 464 0.393E-02
28 F= -.13449944E+03 E0= -.13450446E+03 d E =-.195016E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500008579E+03 -0.57949E-03 -0.53853E-02 376 0.110E+00 0.681E-02
DAV: 2 -0.134500078910E+03 -0.70331E-04 -0.10417E-03 457 0.134E-01 0.407E-02
DAV: 3 -0.134500067617E+03 0.11293E-04 -0.21063E-05 339 0.242E-02 0.228E-02
DAV: 4 -0.134500065513E+03 0.21037E-05 -0.31277E-05 464 0.254E-02
29 F= -.13450007E+03 E0= -.13450511E+03 d E =-.629601E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500246685E+03 -0.17907E-03 -0.64905E-03 383 0.383E-01 0.222E-02
DAV: 2 -0.134500255099E+03 -0.84135E-05 -0.12429E-04 456 0.460E-02 0.128E-02
DAV: 3 -0.134500254050E+03 0.10481E-05 -0.28203E-06 321 0.887E-03
30 F= -.13450025E+03 E0= -.13450530E+03 d E =-.188537E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500248667E+03 0.64313E-05 -0.25084E-04 435 0.752E-02 0.359E-03
DAV: 2 -0.134500249340E+03 -0.67236E-06 -0.56303E-06 299 0.103E-02
31 F= -.13450025E+03 E0= -.13450529E+03 d E =0.471088E-05
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499349848E+03 0.89882E-03 -0.92926E-02 376 0.145E+00 0.818E-02
DAV: 2 -0.134499499831E+03 -0.14998E-03 -0.19244E-03 390 0.179E-01 0.458E-02
DAV: 3 -0.134499484011E+03 0.15819E-04 -0.36523E-05 403 0.315E-02 0.286E-02
DAV: 4 -0.134499478565E+03 0.54467E-05 -0.53811E-05 450 0.376E-02
32 F= -.13449948E+03 E0= -.13450452E+03 d E =0.770775E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499617428E+03 -0.13342E-03 -0.10998E-02 383 0.493E-01 0.199E-02
DAV: 2 -0.134499632296E+03 -0.14868E-04 -0.19623E-04 464 0.561E-02 0.128E-02
DAV: 3 -0.134499630548E+03 0.17482E-05 -0.32981E-06 322 0.970E-03
33 F= -.13449963E+03 E0= -.13450467E+03 d E =-.151983E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134498972726E+03 0.65957E-03 -0.50280E-02 376 0.107E+00 0.586E-02
DAV: 2 -0.134499056768E+03 -0.84042E-04 -0.10714E-03 390 0.134E-01 0.339E-02
DAV: 3 -0.134499046979E+03 0.97890E-05 -0.18269E-05 346 0.235E-02
34 F= -.13449905E+03 E0= -.13450410E+03 d E =0.583569E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134499983229E+03 -0.92646E-03 -0.67862E-01 376 0.389E+00 0.199E-01
DAV: 2 -0.134501102304E+03 -0.11191E-02 -0.14090E-02 390 0.481E-01 0.120E-01
DAV: 3 -0.134500978911E+03 0.12339E-03 -0.26051E-04 428 0.881E-02 0.758E-02
DAV: 4 -0.134500945748E+03 0.33162E-04 -0.52388E-04 443 0.114E-01 0.239E-02
DAV: 5 -0.134500944689E+03 0.10589E-05 -0.11521E-04 464 0.504E-02 0.189E-02
DAV: 6 -0.134500942882E+03 0.18069E-05 -0.47611E-05 457 0.288E-02
35 F= -.13450094E+03 E0= -.13450599E+03 d E =-.189590E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501380838E+03 -0.43615E-03 -0.62796E-02 376 0.119E+00 0.616E-02
DAV: 2 -0.134501483768E+03 -0.10293E-03 -0.12797E-03 440 0.144E-01 0.354E-02
DAV: 3 -0.134501474820E+03 0.89483E-05 -0.22001E-05 408 0.247E-02
36 F= -.13450147E+03 E0= -.13450651E+03 d E =-.531937E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501519939E+03 -0.36171E-04 -0.22911E-03 425 0.220E-01 0.107E-02
DAV: 2 -0.134501521949E+03 -0.20103E-05 -0.27932E-05 385 0.222E-02
37 F= -.13450152E+03 E0= -.13450657E+03 d E =-.471295E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500962513E+03 0.55743E-03 -0.40107E-02 376 0.952E-01 0.507E-02
DAV: 2 -0.134501025383E+03 -0.62871E-04 -0.79856E-04 450 0.115E-01 0.289E-02
DAV: 3 -0.134501018401E+03 0.69820E-05 -0.13817E-05 353 0.204E-02
38 F= -.13450102E+03 E0= -.13450606E+03 d E =0.503548E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501064005E+03 -0.38622E-04 -0.44040E-03 428 0.309E-01 0.130E-02
DAV: 2 -0.134501070901E+03 -0.68963E-05 -0.89446E-05 464 0.381E-02
39 F= -.13450107E+03 E0= -.13450610E+03 d E =-.525002E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501351708E+03 -0.28770E-03 -0.14500E-02 376 0.571E-01 0.319E-02
DAV: 2 -0.134501370591E+03 -0.18882E-04 -0.27796E-04 434 0.687E-02 0.192E-02
DAV: 3 -0.134501367112E+03 0.34786E-05 -0.52956E-06 315 0.134E-02
40 F= -.13450137E+03 E0= -.13450641E+03 d E =-.296210E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501695728E+03 -0.32514E-03 -0.26149E-02 390 0.764E-01 0.407E-02
DAV: 2 -0.134501728284E+03 -0.32556E-04 -0.47055E-04 418 0.887E-02 0.240E-02
DAV: 3 -0.134501724721E+03 0.35627E-05 -0.12584E-05 368 0.172E-02
41 F= -.13450172E+03 E0= -.13450678E+03 d E =-.357609E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501843726E+03 -0.11544E-03 -0.32068E-03 427 0.268E-01 0.140E-02
DAV: 2 -0.134501848360E+03 -0.46335E-05 -0.59724E-05 472 0.311E-02
42 F= -.13450185E+03 E0= -.13450690E+03 d E =-.123638E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502088427E+03 -0.24470E-03 -0.71064E-02 376 0.126E+00 0.587E-02
DAV: 2 -0.134502187380E+03 -0.98953E-04 -0.12977E-03 434 0.144E-01 0.353E-02
DAV: 3 -0.134502174250E+03 0.13130E-04 -0.25112E-05 393 0.260E-02 0.218E-02
DAV: 4 -0.134502170702E+03 0.35486E-05 -0.45510E-05 456 0.335E-02
43 F= -.13450217E+03 E0= -.13450724E+03 d E =-.322342E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503042392E+03 -0.86814E-03 -0.36431E-01 376 0.286E+00 0.157E-01
DAV: 2 -0.134503636397E+03 -0.59400E-03 -0.76311E-03 376 0.356E-01 0.903E-02
DAV: 3 -0.134503573907E+03 0.62490E-04 -0.14464E-04 450 0.643E-02 0.569E-02
DAV: 4 -0.134503556981E+03 0.16926E-04 -0.26130E-04 464 0.822E-02 0.164E-02
DAV: 5 -0.134503557719E+03 -0.73739E-06 -0.58968E-05 443 0.354E-02
44 F= -.13450356E+03 E0= -.13450863E+03 d E =-.138702E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504394813E+03 -0.83783E-03 -0.22703E-01 376 0.226E+00 0.127E-01
DAV: 2 -0.134504772723E+03 -0.37791E-03 -0.48769E-03 376 0.285E-01 0.730E-02
DAV: 3 -0.134504733504E+03 0.39218E-04 -0.89331E-05 464 0.517E-02 0.459E-02
DAV: 4 -0.134504725046E+03 0.84580E-05 -0.17711E-04 464 0.671E-02 0.140E-02
DAV: 5 -0.134504725409E+03 -0.36296E-06 -0.37985E-05 457 0.286E-02
45 F= -.13450473E+03 E0= -.13450981E+03 d E =-.116769E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134505104420E+03 -0.37937E-03 -0.35675E-02 376 0.897E-01 0.504E-02
DAV: 2 -0.134505169261E+03 -0.64840E-04 -0.80001E-04 404 0.115E-01 0.284E-02
DAV: 3 -0.134505163416E+03 0.58450E-05 -0.12258E-05 352 0.215E-02
46 F= -.13450516E+03 E0= -.13451024E+03 d E =-.438006E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504930983E+03 0.23828E-03 -0.25906E-02 376 0.757E-01 0.348E-02
DAV: 2 -0.134504975137E+03 -0.44155E-04 -0.54553E-04 457 0.933E-02 0.229E-02
DAV: 3 -0.134504969921E+03 0.52164E-05 -0.95707E-06 336 0.190E-02
47 F= -.13450497E+03 E0= -.13451007E+03 d E =0.193495E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502269158E+03 0.27060E-02 -0.64167E-01 376 0.381E+00 0.207E-01
DAV: 2 -0.134503301027E+03 -0.10319E-02 -0.13199E-02 420 0.470E-01 0.117E-01
DAV: 3 -0.134503203886E+03 0.97141E-04 -0.24881E-04 450 0.813E-02 0.737E-02
DAV: 4 -0.134503173599E+03 0.30287E-04 -0.37023E-04 442 0.994E-02 0.179E-02
DAV: 5 -0.134503177070E+03 -0.34710E-05 -0.91547E-05 464 0.434E-02
48 F= -.13450318E+03 E0= -.13450825E+03 d E =0.179285E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134500519243E+03 0.26544E-02 -0.61263E-01 376 0.369E+00 0.195E-01
DAV: 2 -0.134501503688E+03 -0.98445E-03 -0.12449E-02 376 0.452E-01 0.115E-01
DAV: 3 -0.134501399011E+03 0.10468E-03 -0.23525E-04 464 0.832E-02 0.721E-02
DAV: 4 -0.134501376547E+03 0.22463E-04 -0.45077E-04 464 0.106E-01 0.219E-02
DAV: 5 -0.134501376730E+03 -0.18236E-06 -0.97225E-05 457 0.464E-02
49 F= -.13450138E+03 E0= -.13450644E+03 d E =0.180034E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501044226E+03 0.33232E-03 -0.17752E-02 376 0.632E-01 0.361E-02
DAV: 2 -0.134501080151E+03 -0.35925E-04 -0.42017E-04 464 0.820E-02 0.199E-02
DAV: 3 -0.134501077593E+03 0.25575E-05 -0.67039E-06 336 0.165E-02
50 F= -.13450108E+03 E0= -.13450617E+03 d E =0.299136E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501606393E+03 -0.52624E-03 -0.62222E-02 376 0.118E+00 0.651E-02
DAV: 2 -0.134501718967E+03 -0.11257E-03 -0.13890E-03 457 0.152E-01 0.385E-02
DAV: 3 -0.134501707636E+03 0.11331E-04 -0.21777E-05 368 0.280E-02 0.243E-02
DAV: 4 -0.134501708082E+03 -0.44639E-06 -0.62764E-05 443 0.385E-02
51 F= -.13450171E+03 E0= -.13450680E+03 d E =-.630489E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502243456E+03 -0.53582E-03 -0.61563E-02 376 0.117E+00 0.655E-02
DAV: 2 -0.134502340493E+03 -0.97037E-04 -0.12701E-03 448 0.145E-01 0.379E-02
DAV: 3 -0.134502330859E+03 0.96340E-05 -0.26279E-05 425 0.275E-02
52 F= -.13450233E+03 E0= -.13450740E+03 d E =-.622777E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502294037E+03 0.46457E-04 -0.96908E-03 427 0.439E-01 0.183E-02
DAV: 2 -0.134502307313E+03 -0.13276E-04 -0.17960E-04 480 0.535E-02 0.126E-02
DAV: 3 -0.134502305548E+03 0.17642E-05 -0.57474E-06 304 0.126E-02
53 F= -.13450231E+03 E0= -.13450739E+03 d E =0.253112E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501484737E+03 0.82258E-03 -0.89330E-02 376 0.141E+00 0.770E-02
DAV: 2 -0.134501633752E+03 -0.14902E-03 -0.19355E-03 391 0.179E-01 0.440E-02
DAV: 3 -0.134501620804E+03 0.12948E-04 -0.42261E-05 428 0.319E-02 0.277E-02
DAV: 4 -0.134501616033E+03 0.47709E-05 -0.47834E-05 450 0.365E-02
54 F= -.13450162E+03 E0= -.13450669E+03 d E =0.689515E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501323521E+03 0.29728E-03 -0.11466E-02 376 0.506E-01 0.315E-02
DAV: 2 -0.134501341154E+03 -0.17633E-04 -0.26234E-04 456 0.667E-02 0.178E-02
DAV: 3 -0.134501339101E+03 0.20523E-05 -0.61648E-06 322 0.138E-02
55 F= -.13450134E+03 E0= -.13450643E+03 d E =0.276932E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501922838E+03 -0.58168E-03 -0.65780E-02 376 0.121E+00 0.677E-02
DAV: 2 -0.134502027220E+03 -0.10438E-03 -0.13509E-03 397 0.150E-01 0.401E-02
DAV: 3 -0.134502013564E+03 0.13656E-04 -0.22481E-05 332 0.283E-02 0.248E-02
DAV: 4 -0.134502010157E+03 0.34073E-05 -0.60982E-05 428 0.382E-02
56 F= -.13450201E+03 E0= -.13450712E+03 d E =-.671055E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502332769E+03 -0.31920E-03 -0.33666E-02 376 0.860E-01 0.442E-02
DAV: 2 -0.134502382589E+03 -0.49820E-04 -0.66485E-04 433 0.105E-01 0.255E-02
DAV: 3 -0.134502377466E+03 0.51224E-05 -0.14475E-05 324 0.198E-02
57 F= -.13450238E+03 E0= -.13450747E+03 d E =-.367309E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501486787E+03 0.89580E-03 -0.10791E-01 376 0.156E+00 0.820E-02
DAV: 2 -0.134501694754E+03 -0.20797E-03 -0.25413E-03 376 0.202E-01 0.463E-02
DAV: 3 -0.134501677095E+03 0.17658E-04 -0.41085E-05 420 0.343E-02 0.301E-02
DAV: 4 -0.134501672109E+03 0.49862E-05 -0.85006E-05 420 0.469E-02
58 F= -.13450167E+03 E0= -.13450676E+03 d E =0.705357E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502465941E+03 -0.78885E-03 -0.15951E-01 376 0.190E+00 0.103E-01
DAV: 2 -0.134502716683E+03 -0.25074E-03 -0.32125E-03 376 0.231E-01 0.607E-02
DAV: 3 -0.134502685938E+03 0.30746E-04 -0.56148E-05 420 0.400E-02 0.375E-02
DAV: 4 -0.134502675063E+03 0.10875E-04 -0.92589E-05 443 0.478E-02 0.821E-03
DAV: 5 -0.134502675902E+03 -0.83950E-06 -0.20883E-05 372 0.211E-02
59 F= -.13450268E+03 E0= -.13450779E+03 d E =-.100379E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502033910E+03 0.64115E-03 -0.63155E-02 376 0.119E+00 0.619E-02
DAV: 2 -0.134502138493E+03 -0.10458E-03 -0.13215E-03 420 0.147E-01 0.356E-02
DAV: 3 -0.134502128254E+03 0.10239E-04 -0.23853E-05 387 0.253E-02 0.225E-02
DAV: 4 -0.134502125160E+03 0.30939E-05 -0.38303E-05 428 0.318E-02
60 F= -.13450213E+03 E0= -.13450723E+03 d E =0.550742E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502176095E+03 -0.47841E-04 -0.14685E-02 376 0.565E-01 0.275E-02
DAV: 2 -0.134502196724E+03 -0.20629E-04 -0.29287E-04 456 0.682E-02 0.156E-02
DAV: 3 -0.134502194841E+03 0.18834E-05 -0.57950E-06 336 0.123E-02
61 F= -.13450219E+03 E0= -.13450731E+03 d E =-.696805E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503157023E+03 -0.96030E-03 -0.26713E-01 376 0.244E+00 0.136E-01
DAV: 2 -0.134503561223E+03 -0.40420E-03 -0.52868E-03 390 0.296E-01 0.802E-02
DAV: 3 -0.134503503848E+03 0.57375E-04 -0.99983E-05 428 0.555E-02 0.497E-02
DAV: 4 -0.134503486966E+03 0.16882E-04 -0.20316E-04 464 0.704E-02 0.138E-02
DAV: 5 -0.134503487552E+03 -0.58671E-06 -0.42890E-05 457 0.306E-02
62 F= -.13450349E+03 E0= -.13450861E+03 d E =-.129271E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503890726E+03 -0.40376E-03 -0.77248E-02 376 0.129E+00 0.653E-02
DAV: 2 -0.134503976438E+03 -0.85712E-04 -0.12555E-03 418 0.144E-01 0.408E-02
DAV: 3 -0.134503964498E+03 0.11940E-04 -0.28359E-05 432 0.264E-02 0.240E-02
DAV: 4 -0.134503964101E+03 0.39733E-06 -0.36791E-05 456 0.278E-02
63 F= -.13450396E+03 E0= -.13450910E+03 d E =-.476548E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134504647481E+03 -0.68298E-03 -0.15359E-01 376 0.182E+00 0.986E-02
DAV: 2 -0.134504819545E+03 -0.17206E-03 -0.25228E-03 383 0.206E-01 0.609E-02
DAV: 3 -0.134504790034E+03 0.29511E-04 -0.56394E-05 472 0.379E-02 0.355E-02
DAV: 4 -0.134504784543E+03 0.54913E-05 -0.76768E-05 464 0.410E-02
64 F= -.13450478E+03 E0= -.13450994E+03 d E =-.820442E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503968217E+03 0.82182E-03 -0.10659E-01 376 0.155E+00 0.775E-02
DAV: 2 -0.134504144201E+03 -0.17598E-03 -0.21794E-03 434 0.189E-01 0.459E-02
DAV: 3 -0.134504127443E+03 0.16758E-04 -0.38558E-05 432 0.333E-02 0.294E-02
DAV: 4 -0.134504125602E+03 0.18411E-05 -0.75321E-05 443 0.434E-02
65 F= -.13450413E+03 E0= -.13450928E+03 d E =0.658941E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503167483E+03 0.95996E-03 -0.10366E-01 376 0.152E+00 0.885E-02
DAV: 2 -0.134503334062E+03 -0.16658E-03 -0.22014E-03 440 0.192E-01 0.502E-02
DAV: 3 -0.134503318635E+03 0.15428E-04 -0.44849E-05 436 0.349E-02 0.312E-02
DAV: 4 -0.134503314983E+03 0.36516E-05 -0.68455E-05 450 0.429E-02
66 F= -.13450331E+03 E0= -.13450846E+03 d E =0.810618E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502454866E+03 0.86377E-03 -0.88255E-02 376 0.139E+00 0.819E-02
DAV: 2 -0.134502566289E+03 -0.11142E-03 -0.15841E-03 464 0.165E-01 0.482E-02
DAV: 3 -0.134502549475E+03 0.16814E-04 -0.36104E-05 425 0.309E-02 0.284E-02
DAV: 4 -0.134502544495E+03 0.49798E-05 -0.48410E-05 457 0.344E-02
67 F= -.13450254E+03 E0= -.13450767E+03 d E =0.770488E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502304759E+03 0.24472E-03 -0.10657E-02 390 0.487E-01 0.292E-02
DAV: 2 -0.134502323839E+03 -0.19079E-04 -0.25148E-04 464 0.643E-02 0.161E-02
DAV: 3 -0.134502322817E+03 0.10212E-05 -0.53401E-06 344 0.121E-02
68 F= -.13450232E+03 E0= -.13450748E+03 d E =0.221678E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502333636E+03 -0.97975E-05 -0.94607E-02 376 0.143E+00 0.614E-02
DAV: 2 -0.134502486189E+03 -0.15255E-03 -0.19208E-03 441 0.171E-01 0.370E-02
DAV: 3 -0.134502470156E+03 0.16033E-04 -0.31504E-05 472 0.293E-02 0.236E-02
DAV: 4 -0.134502470863E+03 -0.70746E-06 -0.73014E-05 435 0.429E-02
69 F= -.13450247E+03 E0= -.13450762E+03 d E =-.148046E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503178671E+03 -0.70852E-03 -0.10773E-01 376 0.154E+00 0.862E-02
DAV: 2 -0.134503291317E+03 -0.11265E-03 -0.17346E-03 390 0.173E-01 0.534E-02
DAV: 3 -0.134503271113E+03 0.20205E-04 -0.45877E-05 435 0.337E-02 0.299E-02
DAV: 4 -0.134503268104E+03 0.30082E-05 -0.48235E-05 443 0.330E-02
70 F= -.13450327E+03 E0= -.13450842E+03 d E =-.797241E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503311638E+03 -0.40525E-04 -0.20598E-03 456 0.214E-01 0.122E-02
DAV: 2 -0.134503314959E+03 -0.33214E-05 -0.42406E-05 472 0.265E-02
71 F= -.13450331E+03 E0= -.13450846E+03 d E =-.468550E-04
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503628352E+03 -0.31671E-03 -0.15551E-02 376 0.580E-01 0.368E-02
DAV: 2 -0.134503643737E+03 -0.15385E-04 -0.25271E-04 472 0.655E-02 0.223E-02
DAV: 3 -0.134503639281E+03 0.44563E-05 -0.52366E-06 315 0.135E-02
72 F= -.13450364E+03 E0= -.13450879E+03 d E =-.324322E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503306028E+03 0.33771E-03 -0.16909E-02 376 0.611E-01 0.337E-02
DAV: 2 -0.134503335192E+03 -0.29164E-04 -0.37433E-04 418 0.788E-02 0.198E-02
DAV: 3 -0.134503331664E+03 0.35275E-05 -0.59782E-06 315 0.143E-02
73 F= -.13450333E+03 E0= -.13450849E+03 d E =0.307617E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502292453E+03 0.10427E-02 -0.14237E-01 376 0.177E+00 0.103E-01
DAV: 2 -0.134502433800E+03 -0.14135E-03 -0.22052E-03 450 0.194E-01 0.627E-02
DAV: 3 -0.134502401444E+03 0.32356E-04 -0.49655E-05 442 0.373E-02 0.335E-02
DAV: 4 -0.134502394926E+03 0.65179E-05 -0.57726E-05 464 0.346E-02
74 F= -.13450239E+03 E0= -.13450753E+03 d E =0.936738E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501330452E+03 0.10710E-02 -0.12912E-01 376 0.167E+00 0.996E-02
DAV: 2 -0.134501470338E+03 -0.13989E-03 -0.21148E-03 398 0.189E-01 0.601E-02
DAV: 3 -0.134501439660E+03 0.30678E-04 -0.46379E-05 472 0.369E-02 0.329E-02
DAV: 4 -0.134501433802E+03 0.58585E-05 -0.64254E-05 464 0.372E-02
75 F= -.13450143E+03 E0= -.13450656E+03 d E =0.961124E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501957310E+03 -0.51765E-03 -0.63020E-02 376 0.118E+00 0.647E-02
DAV: 2 -0.134502024372E+03 -0.67062E-04 -0.10047E-03 450 0.132E-01 0.406E-02
DAV: 3 -0.134502012037E+03 0.12335E-04 -0.23868E-05 400 0.264E-02 0.224E-02
DAV: 4 -0.134502011693E+03 0.34388E-06 -0.30313E-05 418 0.245E-02
76 F= -.13450201E+03 E0= -.13450717E+03 d E =-.577891E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502072722E+03 -0.60685E-04 -0.19751E-01 376 0.199E+00 0.799E-02
DAV: 2 -0.134502321023E+03 -0.24830E-03 -0.32752E-03 441 0.228E-01 0.499E-02
DAV: 3 -0.134502294313E+03 0.26710E-04 -0.66911E-05 464 0.364E-02 0.312E-02
DAV: 4 -0.134502291220E+03 0.30926E-05 -0.78884E-05 434 0.430E-02
77 F= -.13450229E+03 E0= -.13450742E+03 d E =-.279527E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502581159E+03 -0.28685E-03 -0.24421E-02 376 0.723E-01 0.382E-02
DAV: 2 -0.134502611334E+03 -0.30174E-04 -0.43171E-04 426 0.849E-02 0.249E-02
DAV: 3 -0.134502607206E+03 0.41277E-05 -0.11037E-05 361 0.167E-02
78 F= -.13450261E+03 E0= -.13450773E+03 d E =-.315986E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502730201E+03 -0.11887E-03 -0.13922E-02 427 0.542E-01 0.320E-02
DAV: 2 -0.134502753797E+03 -0.23596E-04 -0.30728E-04 464 0.684E-02 0.184E-02
DAV: 3 -0.134502751251E+03 0.25454E-05 -0.39699E-06 328 0.120E-02
79 F= -.13450275E+03 E0= -.13450789E+03 d E =-.144045E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502256704E+03 0.49709E-03 -0.16456E-01 376 0.189E+00 0.800E-02
DAV: 2 -0.134502465592E+03 -0.20889E-03 -0.27862E-03 420 0.214E-01 0.507E-02
DAV: 3 -0.134502439202E+03 0.26390E-04 -0.53573E-05 472 0.345E-02 0.310E-02
DAV: 4 -0.134502436050E+03 0.31522E-05 -0.73329E-05 457 0.393E-02
80 F= -.13450244E+03 E0= -.13450754E+03 d E =0.315201E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503077842E+03 -0.63864E-03 -0.17907E-01 376 0.199E+00 0.104E-01
DAV: 2 -0.134503350461E+03 -0.27262E-03 -0.35656E-03 425 0.243E-01 0.616E-02
DAV: 3 -0.134503320871E+03 0.29590E-04 -0.69528E-05 450 0.433E-02 0.386E-02
DAV: 4 -0.134503313944E+03 0.69269E-05 -0.11290E-04 428 0.534E-02 0.105E-02
DAV: 5 -0.134503314197E+03 -0.25275E-06 -0.24447E-05 392 0.233E-02
81 F= -.13450331E+03 E0= -.13450841E+03 d E =-.878147E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501759015E+03 0.15549E-02 -0.24074E-01 376 0.232E+00 0.131E-01
DAV: 2 -0.134502115369E+03 -0.35635E-03 -0.47448E-03 383 0.283E-01 0.776E-02
DAV: 3 -0.134502068646E+03 0.46723E-04 -0.89967E-05 435 0.507E-02 0.475E-02
DAV: 4 -0.134502054404E+03 0.14242E-04 -0.15271E-04 464 0.613E-02 0.115E-02
DAV: 5 -0.134502055651E+03 -0.12462E-05 -0.32310E-05 464 0.265E-02
82 F= -.13450206E+03 E0= -.13450713E+03 d E =0.125855E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502164479E+03 -0.11007E-03 -0.14734E-02 376 0.543E-01 0.243E-02
DAV: 2 -0.134502183313E+03 -0.18834E-04 -0.24812E-04 457 0.624E-02 0.150E-02
DAV: 3 -0.134502181942E+03 0.13710E-05 -0.52012E-06 336 0.114E-02
83 F= -.13450218E+03 E0= -.13450724E+03 d E =-.126291E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502338998E+03 -0.15569E-03 -0.61772E-03 443 0.371E-01 0.216E-02
DAV: 2 -0.134502347821E+03 -0.88236E-05 -0.11936E-04 472 0.442E-02 0.122E-02
DAV: 3 -0.134502346922E+03 0.89994E-06 -0.29214E-06 336 0.895E-03
84 F= -.13450235E+03 E0= -.13450743E+03 d E =-.164980E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134502747588E+03 -0.39977E-03 -0.35643E-02 383 0.898E-01 0.493E-02
DAV: 2 -0.134502804441E+03 -0.56853E-04 -0.73290E-04 472 0.110E-01 0.278E-02
DAV: 3 -0.134502798828E+03 0.56128E-05 -0.12831E-05 338 0.194E-02
85 F= -.13450280E+03 E0= -.13450788E+03 d E =-.451906E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134501925514E+03 0.87893E-03 -0.11192E-01 376 0.155E+00 0.819E-02
DAV: 2 -0.134502076929E+03 -0.15141E-03 -0.20989E-03 448 0.186E-01 0.525E-02
DAV: 3 -0.134502055345E+03 0.21583E-04 -0.50157E-05 443 0.371E-02 0.320E-02
DAV: 4 -0.134502051424E+03 0.39213E-05 -0.63397E-05 450 0.365E-02
86 F= -.13450205E+03 E0= -.13450716E+03 d E =0.747404E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134503713820E+03 -0.16585E-02 -0.10554E+00 376 0.483E+00 0.277E-01
DAV: 2 -0.134505031442E+03 -0.13176E-02 -0.18692E-02 376 0.566E-01 0.166E-01
DAV: 3 -0.134504806967E+03 0.22448E-03 -0.38252E-04 443 0.103E-01 0.971E-02
DAV: 4 -0.134504751249E+03 0.55718E-04 -0.54830E-04 464 0.112E-01 0.192E-02
DAV: 5 -0.134504755206E+03 -0.39578E-05 -0.10559E-04 464 0.476E-02 0.149E-02
DAV: 6 -0.134504755804E+03 -0.59711E-06 -0.22710E-05 464 0.206E-02
87 F= -.13450476E+03 E0= -.13450989E+03 d E =-.270438E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134505796714E+03 -0.10415E-02 -0.15635E+00 376 0.591E+00 0.330E-01
DAV: 2 -0.134507953245E+03 -0.21565E-02 -0.29509E-02 376 0.707E-01 0.197E-01
DAV: 3 -0.134507663593E+03 0.28965E-03 -0.61375E-04 472 0.130E-01 0.120E-01
DAV: 4 -0.134507584632E+03 0.78962E-04 -0.96399E-04 464 0.154E-01 0.291E-02
DAV: 5 -0.134507590634E+03 -0.60026E-05 -0.19970E-04 464 0.658E-02 0.230E-02
DAV: 6 -0.134507591855E+03 -0.12210E-05 -0.65222E-05 464 0.348E-02
88 F= -.13450759E+03 E0= -.13451273E+03 d E =-.283605E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134508640509E+03 -0.10499E-02 -0.53734E-01 376 0.345E+00 0.198E-01
DAV: 2 -0.134509338254E+03 -0.69775E-03 -0.97128E-03 376 0.408E-01 0.118E-01
DAV: 3 -0.134509229063E+03 0.10919E-03 -0.19611E-04 496 0.748E-02 0.694E-02
DAV: 4 -0.134509207393E+03 0.21669E-04 -0.30313E-04 464 0.846E-02 0.145E-02
DAV: 5 -0.134509213168E+03 -0.57750E-05 -0.60635E-05 464 0.359E-02
89 F= -.13450921E+03 E0= -.13451438E+03 d E =-.162131E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134510133455E+03 -0.92606E-03 -0.39810E-01 376 0.297E+00 0.171E-01
DAV: 2 -0.134510691875E+03 -0.55842E-03 -0.75179E-03 376 0.356E-01 0.101E-01
DAV: 3 -0.134510612520E+03 0.79354E-04 -0.14387E-04 496 0.661E-02 0.603E-02
DAV: 4 -0.134510598100E+03 0.14420E-04 -0.25743E-04 464 0.790E-02 0.150E-02
DAV: 5 -0.134510601410E+03 -0.33095E-05 -0.51610E-05 464 0.336E-02
90 F= -.13451060E+03 E0= -.13451580E+03 d E =-.138824E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134511330256E+03 -0.73216E-03 -0.26852E-01 376 0.246E+00 0.139E-01
DAV: 2 -0.134511749530E+03 -0.41927E-03 -0.54503E-03 376 0.302E-01 0.811E-02
DAV: 3 -0.134511700091E+03 0.49439E-04 -0.10060E-04 496 0.560E-02 0.501E-02
DAV: 4 -0.134511692369E+03 0.77218E-05 -0.20657E-04 464 0.717E-02 0.148E-02
DAV: 5 -0.134511693952E+03 -0.15833E-05 -0.42426E-05 464 0.305E-02
91 F= -.13451169E+03 E0= -.13451691E+03 d E =-.109254E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134511676149E+03 0.16220E-04 -0.99386E-03 376 0.447E-01 0.273E-02
DAV: 2 -0.134511699066E+03 -0.22917E-04 -0.26768E-04 464 0.617E-02 0.141E-02
DAV: 3 -0.134511699772E+03 -0.70675E-06 -0.42839E-06 336 0.112E-02
92 F= -.13451170E+03 E0= -.13451691E+03 d E =-.582004E-05
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134512511759E+03 -0.81269E-03 -0.46669E-01 376 0.322E+00 0.182E-01
DAV: 2 -0.134513201380E+03 -0.68962E-03 -0.91857E-03 376 0.393E-01 0.107E-01
DAV: 3 -0.134513108839E+03 0.92540E-04 -0.17667E-04 464 0.718E-02 0.657E-02
DAV: 4 -0.134513084643E+03 0.24196E-04 -0.30919E-04 464 0.876E-02 0.167E-02
DAV: 5 -0.134513086361E+03 -0.17180E-05 -0.65592E-05 449 0.377E-02
93 F= -.13451309E+03 E0= -.13451832E+03 d E =-.138659E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513304359E+03 -0.21972E-03 -0.15000E-02 376 0.581E-01 0.332E-02
DAV: 2 -0.134513327604E+03 -0.23245E-04 -0.29801E-04 464 0.707E-02 0.191E-02
DAV: 3 -0.134513326172E+03 0.14320E-05 -0.54253E-06 336 0.134E-02
94 F= -.13451333E+03 E0= -.13451856E+03 d E =-.239811E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513779256E+03 -0.45165E-03 -0.64672E-02 376 0.120E+00 0.691E-02
DAV: 2 -0.134513870541E+03 -0.91285E-04 -0.12322E-03 397 0.145E-01 0.400E-02
DAV: 3 -0.134513858428E+03 0.12113E-04 -0.23564E-05 368 0.262E-02 0.239E-02
DAV: 4 -0.134513856326E+03 0.21024E-05 -0.39634E-05 410 0.315E-02
95 F= -.13451386E+03 E0= -.13451911E+03 d E =-.530154E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134512273102E+03 0.15853E-02 -0.38547E-01 376 0.295E+00 0.161E-01
DAV: 2 -0.134512849654E+03 -0.57655E-03 -0.75241E-03 406 0.355E-01 0.937E-02
DAV: 3 -0.134512780332E+03 0.69322E-04 -0.14568E-04 450 0.631E-02 0.580E-02
DAV: 4 -0.134512757127E+03 0.23205E-04 -0.23050E-04 428 0.768E-02 0.133E-02
DAV: 5 -0.134512759303E+03 -0.21757E-05 -0.54606E-05 464 0.337E-02
96 F= -.13451276E+03 E0= -.13451796E+03 d E =0.109702E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134513752261E+03 -0.99513E-03 -0.68037E-01 376 0.385E+00 0.221E-01
DAV: 2 -0.134514677652E+03 -0.92539E-03 -0.12753E-02 376 0.463E-01 0.133E-01
DAV: 3 -0.134514530496E+03 0.14716E-03 -0.25322E-04 436 0.854E-02 0.793E-02
DAV: 4 -0.134514493076E+03 0.37420E-04 -0.41471E-04 457 0.988E-02 0.185E-02
DAV: 5 -0.134514494012E+03 -0.93604E-06 -0.82883E-05 464 0.426E-02
97 F= -.13451449E+03 E0= -.13451970E+03 d E =-.173471E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134515135694E+03 -0.64262E-03 -0.18261E-01 376 0.201E+00 0.118E-01
DAV: 2 -0.134515382197E+03 -0.24650E-03 -0.33980E-03 376 0.241E-01 0.696E-02
DAV: 3 -0.134515346361E+03 0.35836E-04 -0.65826E-05 472 0.447E-02 0.409E-02
DAV: 4 -0.134515339411E+03 0.69502E-05 -0.10967E-04 464 0.510E-02 0.991E-03
DAV: 5 -0.134515340056E+03 -0.64556E-06 -0.19521E-05 354 0.214E-02
98 F= -.13451534E+03 E0= -.13452054E+03 d E =-.846044E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134516026570E+03 -0.68716E-03 -0.26493E-01 376 0.239E+00 0.135E-01
DAV: 2 -0.134516394418E+03 -0.36785E-03 -0.49770E-03 376 0.287E-01 0.809E-02
DAV: 3 -0.134516340039E+03 0.54379E-04 -0.97582E-05 472 0.538E-02 0.483E-02
DAV: 4 -0.134516329554E+03 0.10486E-04 -0.17363E-04 464 0.639E-02 0.127E-02
DAV: 5 -0.134516330203E+03 -0.64891E-06 -0.34684E-05 443 0.277E-02
99 F= -.13451633E+03 E0= -.13452153E+03 d E =-.990146E-03
N E dE d eps ncg rms rms(c)
DAV: 1 -0.134516673156E+03 -0.34360E-03 -0.39179E-02 376 0.927E-01 0.549E-02
DAV: 2 -0.134516731757E+03 -0.58601E-04 -0.76867E-04 411 0.114E-01 0.320E-02
DAV: 3 -0.134516724450E+03 0.73070E-05 -0.12337E-05 368 0.214E-02
100 F= -.13451672E+03 E0= -.13452190E+03 d E =-.394247E-03