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- 197
- # ORCA AIMD Position Step 0, t=0.00 fs, E_Pot=-8389.63698565 Hartree, Unit is Angstrom
- H -6.6520500298 10.1865000456 -1.2164400054
- O -6.5450500293 9.7050600435 -0.4005900018
- P -5.1050500229 9.7190700435 0.0000000000
- O -4.8850500219 10.9836400492 0.7338400033
- O -4.3150500193 9.5425300427 -1.2396400056
- O -4.8550500217 8.4777900380 0.9714000044
- C -5.7950500260 8.2331200369 2.0466800092
- C -5.0650500227 7.6696600343 3.2466100145
- O -4.8550500217 6.2384200279 3.0369500136
- C -3.6650500164 8.2219400368 3.5079600157
- O -3.2750500147 8.0798000362 4.8681600218
- C -2.7850500125 7.3363800329 2.6374100118
- C -3.4950500157 5.9932700268 2.7319800122
- N -3.4450500154 5.1967000233 1.4784000066
- C -3.5250500158 5.6455800253 0.1838800008
- N -3.4550500155 4.6966600210 -0.6993900031
- C -3.3050500148 3.5494700159 0.0575600003
- C -3.1750500142 2.1881000098 -0.2939300013
- N -3.1650500142 1.7471000078 -1.5479700069
- N -3.0550500137 1.3008900058 0.7054900032
- C -3.0650500137 1.7408100078 1.9597900088
- N -3.1850500143 2.9692400133 2.4148100108
- C -3.3050500148 3.8345400172 1.3912100062
- H -6.2830500281 9.1780700411 2.3252000104
- H -6.5550500294 7.5129800336 1.7117900077
- H -5.6870500255 7.8454500351 4.1321900185
- H -3.0320500136 5.4083900242 3.5401600159
- H -2.7520500123 7.6990300345 1.5987100072
- H -1.7610500079 7.2774700326 3.0373000136
- H -3.5950500161 9.2790900416 3.2074900144
- H -3.6360500163 6.6975800300 -0.0765500003
- H -3.2550500146 2.4118400108 -2.3287500104
- H -3.0660500137 0.7391400033 -1.7385900078
- H -2.9580500132 0.9745800044 2.7189700122
- P -1.7250700077 8.1708600366 5.0191800225
- O -1.5050700067 8.8015300394 6.3372400284
- O -0.9350700042 8.7224200391 3.8950500174
- O -1.4750700066 6.5980600296 5.1225600229
- C -2.4150700108 5.7895300259 5.8724000263
- C -1.6850700075 4.6486800208 6.5471800293
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- C -0.2850700013 4.9572600222 7.0733700317
- O 0.1049300005 4.0741000182 8.1180100364
- C 0.5949300027 4.7164800211 5.8560900262
- C -0.1150700005 3.5534800159 5.1776300232
- N -0.0650700003 3.6008800161 3.6923500165
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- N 0.0849300004 3.5476800159 -0.3430100015
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- H -3.1740700142 5.3818300241 5.1885400232
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- H 0.3479300016 2.6146500117 5.5149500247
- H 0.6269300028 5.6012400251 5.2021600233
- H 1.6189300073 4.4420300199 6.1524500276
- H -0.2150700010 5.9999100269 7.4206700332
- H -0.2870700013 5.7027900255 3.5860900161
- H -0.1850700008 5.7707900258 1.1220400050
- H 0.2029300009 2.6478800119 -0.8313300037
- H 0.0059300000 4.4208600198 -0.8823400040
- P 1.6549100074 4.0642600182 8.2940900371
- O 1.8749100084 3.8431500172 9.7393400436
- O 2.4449100109 5.1537200231 7.6768600344
- O 1.9049100085 2.7065200121 7.4935000336
- C 0.9649100043 1.6161900072 7.6585900343
- C 1.6949100076 0.2933500013 7.5724600339
- O 1.9049100085 -0.0343800002 6.1635600276
- C 3.0949100139 0.2518300011 8.1820500366
- O 3.4849100156 -1.0662700048 8.5466700383
- C 3.9749100178 0.7386700033 7.0396500315
- C 3.2649100146 0.1599400007 5.8239400261
- N 3.3149100148 1.0358500046 4.6244400207
- C 3.2349100145 2.4048800108 4.5693500205
- N 3.3049100148 2.8804200129 3.3633400151
- C 3.4549100155 1.7566700079 2.5719900115
- C 3.5849100161 1.5865000071 1.1763100053
- N 3.5949100161 2.5927400116 0.3076400014
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- N 3.5749100160 -0.6496100029 2.8930700130
- C 3.4549100155 0.6193600028 3.3245900149
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- H 4.0079100180 1.8380600082 6.9977500313
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- H 3.1649100142 0.9177500041 9.0563500406
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- H 3.5049100157 3.5624000160 0.6411800029
- H 3.6939100165 2.4019400108 -0.7002800031
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- C 4.3149100193 2.0745600093 -5.2486000235
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- H 6.9959100313 -3.0741000138 -7.7674200348
- H 7.2649100325 -2.1529300096 -6.2496100280
- H 6.3979100287 -4.5928400206 -6.1146200274
- H 3.7429100168 -3.5444600159 -3.8353600172
- H 3.4639100155 -2.0784300093 -6.4556600289
- H 2.4719100111 -3.4089600153 -5.7658400258
- H 4.3059100193 -3.9592600177 -7.6978000345
- H 4.3769100196 -0.5575400025 -5.9326300266
- H 3.3469100150 2.2703900102 -5.7326800257
- H 5.0839100228 1.9077700085 -6.0175200270
- H 4.5959100206 2.9425000132 -4.6323300207
- H 3.8599100173 0.0874400004 -1.2159900054
- P 2.4349300109 -5.5252200247 -6.2661600281
- O 2.2149300099 -6.9395600311 -6.6331500297
- O 1.6449300074 -4.5273000203 -7.0225000315
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- C 2.3949300107 -6.3519700284 -2.5154600113
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- C 0.9949300045 -6.9247700310 -2.7253600122
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- C 0.8249300037 -4.7981200215 -1.7026500076
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- N 0.2549300011 -1.2702500057 2.1763500097
- N 0.5149300023 -2.4737200111 0.2176200010
- C 0.6349300028 -2.3238000104 -1.1287200051
- H 3.6139300162 -6.7766400304 -4.2312500190
- H 3.8859300174 -5.1605000231 -3.4961200157
- H 3.0179300135 -7.0986900318 -2.0091300090
- H 0.3629300016 -4.9505000222 -0.7167400032
- H 0.0829300004 -5.2141500234 -3.7078500166
- H -0.9080700041 -5.9259300265 -2.3885300107
- H 0.9259300041 -7.4688600335 -3.6749300165
- H 0.9749300044 -3.2862500147 -4.1997900188
- H 0.2929300013 0.7319400033 0.7641200034
- H 0.2559300011 -2.1452300096 2.7203500122
- H 0.1549300007 -0.3642000016 2.6586200119
- P -0.9450500042 -7.9544200356 -1.6091100072
- O -1.1650500052 -9.3297300418 -1.1156100050
- O -1.7350500078 -7.5559600338 -2.7961700125
- O -1.1950500054 -6.9089800309 -0.4295100019
- C -0.2550500011 -6.8604100307 0.6735100030
- C -0.9850500044 -6.5246700292 1.9555900088
- O -1.1950500054 -5.0781400227 2.0072600090
- C -2.3850500107 -7.1131100319 2.1125000095
- O -2.7750500124 -7.2206300323 3.4765300156
- C -3.2650500146 -6.0859700273 1.4163100063
- C -2.5550500114 -4.7819900214 1.7515500078
- N -2.6050500117 -3.7722900169 0.6624100030
- C -2.7550500123 -2.4515200110 1.0286300046
- O -2.8450500127 -2.0983500094 2.1900900098
- N -2.7950500125 -1.5508700069 -0.0155600001
- C -2.7050500121 -1.8434000083 -1.3560300061
- O -2.7550500123 -0.9469700042 -2.2065100099
- C -2.5550500114 -3.2484000145 -1.6469800074
- C -2.4450500110 -3.6143700162 -3.0955300139
- C -2.5050500112 -4.1582700186 -0.6524100029
- H 0.2359500011 -7.8401000351 0.7769800035
- H 0.5049500023 -6.0906600273 0.4740100021
- H -0.3620500016 -6.8564100307 2.7945800125
- H -3.0170500135 -4.3516800195 2.6513800119
- H -3.2960500148 -6.2552500280 0.3293800015
- H -4.2880500192 -6.0992200273 1.8199600082
- H -2.4540500110 -8.0986700363 1.6263900073
- H -2.3830500107 -5.2127400233 -0.8952900040
- H -3.4130500153 -3.9934500179 -3.4546800155
- H -1.6760500075 -4.3910800197 -3.2211900144
- H -2.1640500097 -2.7236100122 -3.6783300165
- H -2.9000500130 -0.5865000026 0.2275000010
- H -3.4920500156 -7.8541500352 3.5569400159
- 197
- # ORCA AIMD Position Step 1, t=0.50 fs, E_Pot=-8389.62924613 Hartree, Unit is Angstrom
- H -6.6413222111 10.1856437162 -1.2107277383
- O -6.5459618540 9.7105335260 -0.3946084541
- P -5.1029597753 9.7183934524 -0.0001449750
- O -4.8812143391 10.9793659377 0.7361839355
- O -4.3181730522 9.5443341090 -1.2415039942
- O -4.8579220054 8.4797242471 0.9698862846
- C -5.7937524810 8.2302638638 2.0450552051
- C -5.0623538876 7.6669368107 3.2458892683
- O -4.8587410841 6.2390453750 3.0366852126
- C -3.6640570183 8.2149939824 3.5061794070
- O -3.2736765913 8.0781811085 4.8651110997
- C -2.7844273987 7.3333710038 2.6381011938
- C -3.4908606958 5.9908336871 2.7323453432
- N -3.4492025900 5.1957232064 1.4765528061
- C -3.5250715024 5.6443414025 0.1865292595
- N -3.4534070640 4.6941052249 -0.7000071322
- C -3.3044548795 3.5478833128 0.0576995864
- C -3.1762645249 2.1899908617 -0.2990027555
- N -3.1660859883 1.7520339162 -1.5444748004
- N -3.0537487524 1.2996852035 0.7040956821
- C -3.0695767801 1.7372961851 1.9578988835
- N -3.1878437762 2.9680234221 2.4147524961
- C -3.3043992874 3.8364223844 1.3903023463
- H -6.2763832371 9.1852929389 2.3345944203
- H -6.5537776736 7.5052935984 1.7071446836
- H -5.6846698679 7.8676696317 4.1367794779
- H -3.0367355721 5.4033156310 3.5390998685
- H -2.7533185996 7.6964754138 1.6043254045
- H -1.7737220529 7.2811904656 3.0378920511
- H -3.5896615889 9.2942287551 3.2149373239
- H -3.6465670662 6.6989327925 -0.0739674684
- H -3.2532102725 2.4218217745 -2.3365448075
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