* Si69C45O102H164 , LKD, nVE, 200fs 2fs (test-5)
1.0
16.61000000 0.00000000 0.00000000
0.00000000 16.61000000 0.00000000
0.00000000 0.00000000 16.61000000
Si O C H
69 102 45 164
Direct
0.04986554 0.08556679 0.01834729 # 1 Si1
0.25924689 0.06789229 0.37228555 # 2 Si2
0.07431926 0.27703533 0.13386345 # 3 Si3
0.23601410 0.22236266 0.23612963 # 4 Si4
0.09852611 0.09841771 0.50023349 # 5 Si5
0.30289100 0.08981655 0.86599221 # 6 Si6
0.06422798 0.26541763 0.62152750 # 7 Si7
0.23215379 0.23529705 0.74217482 # 8 Si8
0.10465766 0.43596316 0.00889076 # 9 Si9
0.26443868 0.43136398 0.38061988 # 10 Si10
0.06487114 0.58087931 0.13534893 # 11 Si11
0.22923822 0.56700573 0.25554492 # 12 Si12
0.10544013 0.39927198 0.49345342 # 13 Si13
0.07051455 0.58790982 0.64023720 # 14 Si15
0.23533553 0.57387477 0.74593147 # 15 Si16
0.10314497 0.77517148 0.98161493 # 16 Si17
0.26707715 0.72955223 0.37752065 # 17 Si18
0.06781677 0.92847221 0.12557012 # 18 Si19
0.23017101 0.90471899 0.25067794 # 19 Si20
0.11154830 0.76493943 0.49058140 # 20 Si21
0.26514850 0.73223352 0.87885948 # 21 Si22
0.06626975 0.93718305 0.63041327 # 22 Si23
0.22337489 0.86843187 0.74015695 # 23 Si24
0.46164236 0.08840260 0.02312395 # 24 Si25
0.59592228 0.06770994 0.37276517 # 25 Si26
0.43215208 0.06989361 0.49505391 # 26 Si29
0.59793634 0.06650787 0.87051812 # 27 Si30
0.37919488 0.28078510 0.61885125 # 28 Si31
0.60378953 0.22591093 0.75431760 # 29 Si32
0.43229022 0.43282847 0.99752382 # 30 Si33
0.59820528 0.40194629 0.37506105 # 31 Si34
0.39532262 0.57500676 0.12612386 # 32 Si35
0.57088082 0.56759760 0.25202063 # 33 Si36
0.43182736 0.43204915 0.49961326 # 34 Si37
0.60063674 0.40847184 0.87694069 # 35 Si38
0.40155615 0.59758350 0.62510685 # 36 Si39
0.56298613 0.56645532 0.75767847 # 37 Si40
0.42148524 0.78564041 0.98084257 # 38 Si41
0.61103263 0.72978813 0.35424511 # 39 Si42
0.39928476 0.93330556 0.12079737 # 40 Si43
0.56880640 0.89919542 0.25521403 # 41 Si44
0.40883613 0.73798853 0.50038034 # 42 Si45
0.60747592 0.73516810 0.85771946 # 43 Si46
0.43108995 0.94198272 0.63177269 # 44 Si47
0.56947687 0.90231522 0.75020452 # 45 Si48
0.77129453 0.08765095 0.99454481 # 46 Si49
0.93904619 0.07219499 0.37461240 # 47 Si50
0.71471426 0.26645384 0.11554031 # 48 Si51
0.92468174 0.21965570 0.26213344 # 49 Si52
0.76518964 0.10000409 0.50612200 # 50 Si53
0.93172470 0.06814279 0.87475976 # 51 Si54
0.73518607 0.26505636 0.62463904 # 52 Si55
0.89645859 0.22304827 0.73025777 # 53 Si56
0.76468592 0.43718290 0.99489104 # 54 Si57
0.93749286 0.40349830 0.38063379 # 55 Si58
0.73371701 0.58483707 0.12934704 # 56 Si59
0.90006666 0.56711440 0.24262438 # 57 Si60
0.76262582 0.42568283 0.49769326 # 58 Si61
0.90995555 0.42868725 0.87620314 # 59 Si62
0.73342384 0.61219004 0.61301461 # 60 Si63
0.92739054 0.57145088 0.75404082 # 61 Si64
0.76892268 0.77140738 0.99980652 # 62 Si65
0.92953773 0.74043155 0.37426823 # 63 Si66
0.73738437 0.92927003 0.12564419 # 64 Si67
0.90113114 0.89621183 0.24396774 # 65 Si68
0.76539843 0.76481151 0.49899507 # 66 Si69
0.93591202 0.73427749 0.87207462 # 67 Si70
0.72638579 0.93297951 0.60848451 # 68 Si71
0.92702154 0.89521350 0.75498193 # 69 Si72
0.08026778 0.03166488 0.11550888 # 70 O1
0.24612261 0.12306679 0.28171835 # 71 O2
0.29165385 0.24705566 0.14896417 # 72 O5
0.12956137 0.24563568 0.22477071 # 73 O3
0.20801777 0.08729847 0.46888011 # 74 O7
0.04472284 0.07932580 0.40704278 # 75 O8
0.07944498 0.04230478 0.59342114 # 76 O9
0.08760649 0.20771411 0.53066210 # 77 O11
0.28075809 0.25170682 0.65233586 # 78 O13
0.12646676 0.24719204 0.71365591 # 79 O4
0.04074675 0.08137827 0.90539806 # 80 O16
0.07793966 0.37906526 0.09315766 # 81 O17
0.24561478 0.45779977 0.27728236 # 82 O18
0.08588541 0.54455611 0.03398660 # 83 O6
0.25405536 0.62452658 0.34391090 # 84 O20
0.12637660 0.57996918 0.22193647 # 85 O22
0.21085086 0.42131250 0.47385247 # 86 O23
0.04322707 0.41403356 0.40547026 # 87 O24
0.07863199 0.37441241 0.59736408 # 88 O25
0.24543303 0.46298167 0.78259847 # 89 O10
0.25393192 0.62500061 0.84360877 # 90 O28
0.29245343 0.58739198 0.65538880 # 91 O29
0.13033601 0.57822736 0.72981699 # 92 O30
0.20460352 0.42125797 0.97450621 # 93 O31
0.08707536 0.87536973 0.03170864 # 94 O35
0.25416120 0.95839094 0.34423032 # 95 O36
0.29482279 0.91965426 0.16097852 # 96 O12
0.12352360 0.91286646 0.21840975 # 97 O38
0.21989722 0.75324125 0.46795418 # 98 O39
0.24992214 0.77313517 0.78432061 # 99 O42
0.12104280 0.91117698 0.71592754 # 100 O46
0.21243504 0.75299640 0.96919215 # 101 O47
0.03948320 0.74440167 0.90306595 # 102 O48
0.40835759 0.03885959 0.09899303 # 103 O49
0.58159450 0.12521071 0.28206870 # 104 O50
0.58966887 0.29328664 0.34248121 # 105 O52
0.61698777 0.25654118 0.16227505 # 106 O53
0.47183718 0.23772702 0.21623087 # 107 O54
0.54170048 0.08809022 0.46888780 # 108 O55
0.41005516 0.04438706 0.59798080 # 109 O57
0.57738102 0.11993627 0.78127680 # 110 O58
0.62593961 0.25553721 0.65158951 # 111 O61
0.55738553 0.08776042 0.96488630 # 112 O63
0.43446612 0.39495652 0.10156045 # 113 O65
0.57936725 0.45833061 0.28117198 # 114 O66
0.42163547 0.54020727 0.02749088 # 115 O67
0.58620590 0.62133846 0.34438175 # 116 O68
0.62428329 0.58761748 0.15639001 # 117 O69
0.46348428 0.57848978 0.21496158 # 118 O14
0.54143482 0.42068298 0.46884495 # 119 O71
0.37615388 0.41143372 0.40587443 # 120 O72
0.41564571 0.37985511 0.59266196 # 121 O73
0.57932577 0.45800042 0.78010105 # 122 O74
0.42059047 0.54138792 0.53110732 # 123 O75
0.58721802 0.62545452 0.84554926 # 124 O76
0.45792113 0.57948685 0.71846716 # 125 O78
0.54129373 0.42042108 0.96923354 # 126 O79
0.38107052 0.41330285 0.90612070 # 127 O80
0.57710819 0.79367242 0.27707766 # 128 O82
0.42125943 0.88185552 0.03320106 # 129 O83
0.58743593 0.95903064 0.34453018 # 130 O84
0.37331327 0.74688673 0.39921672 # 131 O88
0.41279567 0.70463397 0.60249481 # 132 O89
0.57688693 0.79598930 0.77464194 # 133 O90
0.58733381 0.95798428 0.84380053 # 134 O92
0.62483819 0.92064900 0.65680437 # 135 O93
0.46293620 0.90893919 0.73039513 # 136 O94
0.37043951 0.74132983 0.89777263 # 137 O96
0.74699104 0.03754158 0.09165564 # 138 O15
0.91085946 0.11177304 0.28090073 # 139 O98
0.70479646 0.08030438 0.41105750 # 140 O19
0.74620604 0.04198333 0.59546076 # 141 O105
0.91302399 0.12441125 0.78215564 # 142 O106
0.75376514 0.20899736 0.53118548 # 143 O107
0.96078239 0.25588469 0.65256336 # 144 O109
0.78774863 0.24722962 0.71900541 # 145 O110
0.87871993 0.08750712 0.96807868 # 146 O111
0.70304249 0.07965556 0.90898875 # 147 O21
0.75414819 0.54181466 0.02985442 # 148 O115
0.95643113 0.58840810 0.15493820 # 149 O117
0.79207220 0.57964190 0.22083747 # 150 O118
0.87173314 0.41844506 0.46696130 # 151 O26
0.70709013 0.41259782 0.40456835 # 152 O120
0.74614117 0.37449377 0.59415681 # 153 O121
0.91325051 0.46210730 0.77278847 # 154 O122
0.91974145 0.62677565 0.84759936 # 155 O124
0.95969071 0.58829668 0.65063613 # 156 O125
0.87209322 0.41996981 0.97826786 # 157 O127
0.70921549 0.41204996 0.90570342 # 158 O128
0.91249887 0.79197205 0.27975925 # 159 O130
0.75360464 0.87586037 0.03120152 # 160 O131
0.95910009 0.92105792 0.15541621 # 161 O133
0.79156684 0.91278834 0.21928904 # 162 O134
0.87436085 0.75369219 0.46925717 # 163 O135
0.70895813 0.74636803 0.40716881 # 164 O136
0.74714850 0.71876822 0.59293115 # 165 O137
0.91111909 0.78746610 0.78148910 # 166 O138
0.75624247 0.87091205 0.52531621 # 167 O139
0.91971886 0.95944871 0.84471458 # 168 O140
0.95833346 0.92137517 0.65263166 # 169 O141
0.87303574 0.75279153 0.96316144 # 170 O27
0.70865812 0.74820240 0.90674740 # 171 O32
0.08747138 0.25250811 0.00155405 # 172 C3
0.27680209 0.26706764 0.36694747 # 173 C4
0.24444218 0.12847143 0.77219021 # 174 C25
0.25610907 0.28752711 0.85343077 # 175 C38
0.19928593 0.05928322 0.97448480 # 176 C5
0.28376714 0.58813524 0.15939677 # 177 C28
0.27022691 0.40588909 0.88861303 # 178 C8
0.07055167 0.55219552 0.50826946 # 179 C10
0.07527248 0.38445340 0.88768849 # 180 C13
0.07763073 0.73563506 0.11232909 # 181 C14
0.24437511 0.79150945 0.28316240 # 182 C12
0.04272861 0.74873776 0.40358836 # 183 C37
0.02778557 0.74041775 0.61651022 # 184 C16
0.09783056 0.89683813 0.51333197 # 185 C30
0.18036428 0.96885616 0.83716920 # 186 C17
0.26127496 0.94270234 0.63981452 # 187 C19
0.37933602 0.31422519 0.16185657 # 188 C1
0.57238290 0.23133284 0.25401377 # 189 C2
0.35730264 0.20817778 0.02347013 # 190 C21
0.36959286 0.07727953 0.39864002 # 191 C7
0.46631142 0.23342099 0.52267844 # 192 C22
0.58614788 0.29531767 0.85648195 # 193 C18
0.43036210 0.24723005 0.73846791 # 194 C26
0.44008978 0.03329895 0.87278310 # 195 C27
0.59533144 0.59178420 0.64223111 # 196 C29
0.41908056 0.72822492 0.11639819 # 197 C31
0.62523313 0.92017034 0.15642878 # 198 C6
0.45764141 0.91322381 0.22437346 # 199 C24
0.56910027 0.75437755 0.48606245 # 200 C33
0.43510682 0.90029273 0.49706580 # 201 C34
0.55194186 0.72059849 0.99347079 # 202 C35
0.76199094 0.22545153 0.00636597 # 203 C32
0.92571688 0.29089892 0.35052153 # 204 C11
0.94505644 0.25496532 0.13083454 # 205 C36
0.74839706 0.28380920 0.25136231 # 206 C39
0.87501773 0.08855369 0.46716813 # 207 C20
0.92325482 0.26880569 0.86071449 # 208 C41
0.74562898 0.37500970 0.09811618 # 209 C23
0.91595079 0.45793864 0.28101278 # 210 C40
0.91970049 0.62463232 0.35030388 # 211 C9
0.75524020 0.53447583 0.53075313 # 212 C42
0.78522881 0.54137859 0.73718088 # 213 C43
0.74366068 0.72269329 0.09843972 # 214 C44
0.92196788 0.95645226 0.34980972 # 215 C15
0.76632270 0.93010333 0.73777100 # 216 C45
0.28766628 0.17256371 0.79478095 # 217 H1
0.21761755 0.23588509 0.86558851 # 218 H3
0.30304409 0.53131300 0.18620811 # 219 H6
0.28746309 0.82853644 0.31613900 # 220 H10
0.00582422 0.76353697 0.45590129 # 221 H15
0.12229425 0.86198228 0.56331422 # 222 H21
0.37132748 0.35331732 0.21386734 # 223 H28
0.56044028 0.19063502 0.20384253 # 224 H36
0.33844226 0.11716806 0.44052192 # 225 H45
0.54158229 0.32966400 0.82263543 # 226 H55
0.65162394 0.86161848 0.17015478 # 227 H66
0.49649659 0.95861054 0.19713574 # 228 H78
0.78140903 0.20867420 0.94599385 # 229 H91
0.86761108 0.31549983 0.33236213 # 230 H105
0.84795278 0.03974790 0.43254386 # 231 H120
0.80109554 0.34088494 0.08892547 # 232 H136
0.86252614 0.47597050 0.31468437 # 233 H153
0.87051808 0.66251933 0.32895683 # 234 H171
0.73619534 0.49914978 0.58277211 # 235 H190
0.86497954 0.98777155 0.34078487 # 236 H210
0.19296487 0.12558739 0.81281716 # 237 H22
0.22245042 0.33213677 0.81906295 # 238 H44
0.31438979 0.63788786 0.18938424 # 239 H67
0.18348125 0.80612217 0.30288186 # 240 H92
0.03369877 0.68573136 0.38766456 # 241 H117
0.03853501 0.91980552 0.52967476 # 242 H143
0.33859019 0.33306647 0.11396703 # 243 H170
0.53659802 0.21306107 0.30588399 # 244 H198
0.36476613 0.01533264 0.41986598 # 245 H227
0.55750160 0.24264301 0.88301615 # 246 H257
0.64996813 0.96533700 0.19720146 # 247 H288
0.40470809 0.94233798 0.24985460 # 248 H320
0.79705092 0.19201127 0.05064227 # 249 H353
0.97112021 0.30688734 0.30581562 # 250 H387
0.85656999 0.14618636 0.44169268 # 251 H422
0.75943357 0.43140808 0.12874811 # 252 H458
0.96938722 0.48304573 0.30980525 # 253 H495
0.89503550 0.57182165 0.38034181 # 254 H533
0.81245718 0.56377269 0.54404322 # 255 H572
0.91221903 0.90403178 0.38801398 # 256 H612
0.15289184 0.30091111 0.20451542 # 257 H41
0.14371773 0.30325979 0.68994068 # 258 H83
0.03135896 0.51978621 0.05456534 # 259 H126
0.30046131 0.48472300 0.80491088 # 260 H172
0.31792967 0.86453343 0.18168870 # 261 H217
0.49185711 0.62419271 0.18169842 # 262 H263
0.69281151 0.01632160 0.06682552 # 263 H310
0.68142844 0.13571923 0.43064065 # 264 H358
0.68660169 0.02058752 0.92451320 # 265 H407
0.85311603 0.36512184 0.43841766 # 266 H457
0.84970211 0.69770873 0.94260080 # 267 H508
0.68623946 0.79655833 0.94086460 # 268 H560
0.13324044 0.20289226 0.17818288 # 269 H53
0.14185405 0.20143659 0.67273864 # 270 H107
0.13282932 0.52730008 0.07284341 # 271 H162
0.19787974 0.48831217 0.81570302 # 272 H218
0.31652857 0.96655836 0.19745545 # 273 H275
0.48050828 0.52208845 0.19191485 # 274 H333
0.79532737 0.00384329 0.06854131 # 275 H392
0.68170488 0.03382449 0.44720944 # 276 H452
0.67620838 0.12024385 0.94944275 # 277 H513
0.85370506 0.46821068 0.43230849 # 278 H575
0.85450040 0.79923050 0.92439583 # 279 H638
0.69622568 0.69384809 0.93662159 # 280 H702
0.02785538 0.25893742 0.02795288 # 281 H65
0.21346299 0.27273433 0.35177271 # 282 H131
0.16466728 0.00552817 0.96206029 # 283 H199
0.30779539 0.39045628 0.83702725 # 284 H267
0.10788341 0.51526160 0.54790590 # 285 H336
0.04051741 0.37576196 0.94268080 # 286 H406
0.05276045 0.70788400 0.16628970 # 287 H477
0.03284418 0.70295015 0.56277183 # 288 H549
0.13278116 0.01187324 0.82591667 # 289 H622
0.29328188 0.95078572 0.69661191 # 290 H696
0.38035399 0.19312848 0.08288291 # 291 H771
0.46494207 0.20951553 0.58370460 # 292 H847
0.40967249 0.30930333 0.73613574 # 293 H924
0.41622281 0.00786108 0.92849192 # 294 H1002
0.63664288 0.54106130 0.64770899 # 295 H1081
0.45857307 0.69558333 0.07558372 # 296 H1161
0.53109019 0.75123206 0.43265191 # 297 H1242
0.41970292 0.86387797 0.54943115 # 298 H1324
0.52124719 0.74260767 0.93987154 # 299 H1407
0.97158056 0.29554077 0.17509539 # 300 H1491
0.73810512 0.21929829 0.24508935 # 301 H1576
0.92140677 0.30640564 0.80694656 # 302 H1662
0.81646122 0.49308212 0.70548128 # 303 H1749
0.77276358 0.67682883 0.06162953 # 304 H1837
0.78872130 0.97095289 0.69141391 # 305 H1926
0.08175016 0.23279456 0.93939513 # 306 H90
0.29040017 0.30522308 0.41836327 # 307 H181
0.17874255 0.10805021 0.93536660 # 308 H273
0.20725259 0.40731460 0.87020590 # 309 H366
0.05468792 0.51774653 0.45482320 # 310 H460
0.03502316 0.38277609 0.83591110 # 311 H555
0.06760920 0.69617402 0.06083142 # 312 H651
0.08734402 0.74980213 0.64232214 # 313 H748
0.21573732 0.96108452 0.78277396 # 314 H846
0.19666961 0.94837163 0.65004863 # 315 H945
0.39852370 0.24964883 0.99397437 # 316 H1045
0.46683855 0.29925865 0.52485510 # 317 H1146
0.46841609 0.23504298 0.68666495 # 318 H1248
0.42557596 0.09721129 0.86985116 # 319 H1351
0.64098372 0.61883645 0.68080743 # 320 H1455
0.35697125 0.72110142 0.09692713 # 321 H1560
0.53200258 0.76750826 0.53852174 # 322 H1666
0.43068023 0.86361321 0.44288969 # 323 H1773
0.52654884 0.74938495 0.04651342 # 324 H1881
0.93753753 0.28665255 0.07385573 # 325 H1990
0.74041197 0.30116677 0.31390227 # 326 H2100
0.93748511 0.30594220 0.91285985 # 327 H2211
0.80232996 0.59911930 0.71132131 # 328 H2323
0.70849546 0.71819850 0.15359012 # 329 H2436
0.79460094 0.94455077 0.79505746 # 330 H2550
0.12172449 0.20812212 0.03547304 # 331 H115
0.31334413 0.28558320 0.31568640 # 332 H231
0.26276612 0.04741368 0.96320053 # 333 H348
0.27824045 0.36088241 0.93570496 # 334 H466
0.01591386 0.56979809 0.53986891 # 335 H585
0.11988138 0.33668896 0.88225907 # 336 H705
0.14205610 0.74520638 0.12036253 # 337 H826
0.00155479 0.79838433 0.60041126 # 338 H948
0.21901631 0.99106232 0.88538102 # 339 H1071
0.27442963 0.88317054 0.61556489 # 340 H1195
0.35185621 0.15342842 0.98756489 # 341 H1320
0.41326015 0.21301654 0.49005156 # 342 H1446
0.46487772 0.23771776 0.79334292 # 343 H1573
0.41348324 0.00248395 0.82149544 # 344 H1701
0.59741698 0.57245591 0.57960299 # 345 H1830
0.42582066 0.70433562 0.17698705 # 346 H1960
0.59958108 0.69689006 0.49465925 # 347 H2091
0.39361145 0.95089273 0.49265529 # 348 H2223
0.61572621 0.73482039 0.98948165 # 349 H2356
0.98453750 0.20329563 0.12208093 # 350 H2490
0.80958167 0.29829703 0.23224997 # 351 H2625
0.86481529 0.24026233 0.86948429 # 352 H2761
0.72040717 0.53311136 0.73126633 # 353 H2898
0.69065384 0.69180038 0.07521205 # 354 H3036
0.70125611 0.93664750 0.74319686 # 355 H3175
0.11858940 0.31021944 0.00342577 # 356 H140
0.29008666 0.20475702 0.38190054 # 357 H281
0.19097035 0.07644361 0.03730141 # 358 H423
0.28762599 0.46491619 0.91154016 # 359 H566
0.10380457 0.60588845 0.49058310 # 360 H710
0.10564918 0.44260501 0.88990776 # 361 H855
0.04810581 0.79326524 0.10180941 # 362 H1001
0.98939155 0.71051183 0.66048906 # 363 H1148
0.15403132 0.91120520 0.85476378 # 364 H1296
0.28071389 0.98847874 0.59708094 # 365 H1445
0.29841639 0.23642268 0.02939649 # 366 H1595
0.52017049 0.21196620 0.49221571 # 367 H1746
0.37850636 0.20669455 0.73764712 # 368 H1898
0.50490609 0.02564278 0.87140608 # 369 H2051
0.60165780 0.65004632 0.61283883 # 370 H2205
0.43496665 0.79195943 0.11609129 # 371 H2360
0.61373490 0.80187405 0.47840060 # 372 H2516
0.49644461 0.92277858 0.50330648 # 373 H2673
0.54422303 0.65548677 0.99798638 # 374 H2831
0.88655095 0.23438339 0.15231396 # 375 H2990
0.70568712 0.31642271 0.21418571 # 376 H3150
0.96930831 0.22260745 0.85354691 # 377 H3311
0.80172184 0.54014713 0.80064564 # 378 H3473
0.79065430 0.70337467 0.13987982 # 379 H3636
0.78073518 0.86836774 0.72131731 # 380 H3800