Example 1: Multi-Level Ensemble Refinement๏
This tutorial reproduces the Ensemble Refinement case study described in the paper. The goal is to refine a large ensemble of a flexible molecule generated by CREST (or any other conformational search tool existing).
This command launches the refinement process using 8 CPU cores. The -e flag specifies the input ensemble, and -p points to our custom JSON protocol.
ensemble_analyzer -e ensemble.xyz -p protocol_refinement.json -cpu 8
{
"0": {
"functional": "ExtOpt",
"basis": "def2-mTZVP",
"add_input": "\n%method ProgExt '/path/to/orca-external-tools/gxtb.py' end\n"
},
"1": {
"functional": "r2SCAN-3c",
"basis": "def2-mTZVPP",
"opt": true,
"freq": true,
"skip_opt_fail": true
},
"2":{
"functional": "wB97X-D4rev",
"basis": "def2-QZVPP",
"add_input": "\n! tightscf defgrid3\n",
"read_orbitals": 1
}
}
20
-41.34883243
O -0.1748654122 -0.9626180924 0.6834858478
O -1.2606630407 0.5916728012 -1.4724067115
O 1.1330578318 2.3464327344 0.3656965439
O -2.9346429807 -1.0551940920 -0.0928149187
O 3.0209489612 0.0960169965 -0.5377443649
O 1.4324099664 -2.3609273744 -0.0637489018
C -0.3604058709 0.4450086523 0.7841967393
C -1.5247105068 0.9171760702 -0.1378351876
C 0.9500351433 1.0282873556 0.3469579105
C -2.8600456175 0.2915715899 0.3056510218
C 1.7548670973 0.0186063615 -0.0472781181
C 1.0462326418 -1.2331909281 0.1608222098
H -0.6022819098 0.6952476715 1.8219130421
H -1.5618451573 2.0085918963 -0.0592783048
H -2.9936544203 0.4034794918 1.3867384527
H -3.6783742131 0.7968196935 -0.2124801627
H -1.6967976739 -0.2590733104 -1.6551757478
H 1.9976894275 2.5746014602 -0.0131355030
H -2.2553337103 -1.5621910943 0.3759613685
H 3.3296036963 -0.8005312819 -0.7375712274
20
-41.34878040
O -0.0657548310 -1.2361714125 0.2751975898
O -1.1713153229 0.2220849553 -1.8108552566
O 0.8271523988 2.2102826978 0.5901612397
O -3.3079610388 0.4029461327 1.1653097904
O 3.1294588066 0.3207512292 -0.1683211257
O 1.8244966899 -2.3338209129 -0.2941862683
C -0.4453884556 0.1124818452 0.5231727984
C -1.5257447971 0.5567689026 -0.5010702957
C 0.8278270751 0.8916866071 0.3992779116
C -2.8838653929 -0.0478525787 -0.0942823123
C 1.8184659532 0.0392939542 0.0615299114
C 1.2541354676 -1.2986605510 -0.0173361891
H -0.8878796345 0.1784123646 1.5241381765
H -1.5736105517 1.6510077964 -0.4717472362
H -3.6184309608 0.1821681321 -0.8755578015
H -2.7813215304 -1.1334476828 -0.0095453501
H -1.1425916781 -0.7413806365 -1.8955803321
H 1.7139472064 2.5753531416 0.4367070937
H -3.5422784564 1.3392634384 1.1110745703
H 3.5861654794 -0.5042195367 -0.3915966984
20
-41.34784511
O 0.1515255665 -1.4375799771 0.0040147462
O -2.3288531229 -0.8956306543 -1.0169421290
O 0.5363712731 2.0474808665 0.7272629406
O -3.1023861860 0.9780276377 0.8559258764
O 3.1226714620 0.5547816615 0.1142803669
O 2.2271653246 -2.2245845366 -0.4103064848
C -0.4423028009 -0.1832961604 0.3294911837
C -1.4761094686 0.1902370689 -0.7620342935
C 0.7170565130 0.7628211699 0.4259945692
C -2.3613117922 1.3490562026 -0.2753808601
C 1.8491347357 0.0793430044 0.1490719823
C 1.4924569939 -1.3043108366 -0.1198424659
H -0.9792497181 -0.2857125046 1.2806669175
H -0.9398170575 0.4837064291 -1.6769095216
H -1.7437173260 2.1983175915 0.0164208702
H -3.0250805693 1.6403505157 -1.0987817396
H -1.8012465783 -1.6962654030 -1.1409777066
H 1.3899599938 2.5118090592 0.7541102322
H -3.6148821955 0.1898461384 0.6225689371
H 3.7210743111 -0.1770297074 -0.0989198056
20
-41.34768697
O -0.0833805604 -0.9359352562 1.2286403179
O -2.1565173079 1.9966328871 0.5875702637
O 0.7748915395 2.1201133275 -0.4239198284
O -1.5345581020 -1.1379734539 -1.2304997399
O 2.5924439259 -0.2786764445 -1.0576968578
O 1.4227454153 -2.4729088610 0.5421416947
C -0.3436201507 0.4383115306 0.9827312277
C -1.7837661724 0.6583484914 0.4410382879
C 0.7333130197 0.8605028727 0.0262745415
C -1.9334138216 0.1936164661 -1.0218214478
C 1.5082993779 -0.2081059141 -0.2427992712
C 0.9890638320 -1.3414553171 0.5138330350
H -0.2740510938 0.9777605505 1.9362557445
H -2.4579184848 0.0805344566 1.0836905027
H -2.9772209529 0.3511719194 -1.3227249826
H -1.2932636408 0.8000807485 -1.6680689854
H -1.5518245397 2.5558896142 0.0759257126
H 1.5361450920 2.2422249701 -1.0138861940
H -2.1291701373 -1.7300889671 -0.7522164597
H 2.9177464132 -1.1915443076 -1.0562629249
20
-41.34767928
O 0.0544065936 -0.9667703694 1.3893442596
O -2.2410870757 1.7235925516 0.4655738216
O 0.5835433497 2.0228370376 -0.4982918400
O -1.3242615004 0.1763038728 -1.7187390216
O 2.4977737324 -0.2850168054 -1.1423179462
O 1.5945001159 -2.4540159979 0.6597989139
C -0.3321210543 0.3601550200 1.0675563765
C -1.8205297622 0.4041781815 0.6126961451
C 0.6383328221 0.7939823146 0.0086785506
C -2.0440669060 -0.4203959867 -0.6624895650
C 1.4715984152 -0.2377486034 -0.2481630555
C 1.0948472253 -1.3480759051 0.6076519069
H -0.2502049161 0.9815576334 1.9671252648
H -2.4192570622 -0.0314529661 1.4191111869
H -1.7108100019 -1.4512245153 -0.4849825534
H -3.1192363181 -0.4213900815 -0.8767017646
H -1.7716320288 2.1107974791 -0.2911029603
H 1.2512175932 2.1310124218 -1.1948845707
H -1.5511876045 -0.2602323290 -2.5487073252
H 2.9006846308 -1.1649985535 -1.0981093987
20
-41.34755988
O 0.0755392676 -0.9699609569 1.4029510022
O -2.2106649731 1.7342368648 0.4820844940
O 0.5548461405 2.0042840518 -0.5254751003
O -1.4031116043 0.1511084806 -1.7770518070
O 2.4841142063 -0.2971835671 -1.1634911894
O 1.6161529402 -2.4538715318 0.6710270304
C -0.3167984108 0.3545470136 1.0804695328
C -1.8017920480 0.4051202250 0.6308588682
C 0.6361173898 0.7795906678 0.0008885076
C -2.0234923739 -0.4214269205 -0.6533154395
C 1.4703471771 -0.2477800019 -0.2599772305
C 1.1084417151 -1.3532926124 0.6133573554
H -0.2187666615 0.9769860690 1.9783586919
H -2.4118136614 -0.0276013216 1.4298580911
H -1.5857691403 -1.4129724662 -0.5182290724
H -3.1012088617 -0.5316690856 -0.8153309590
H -1.5613558921 2.2031687287 -0.0677406768
H 1.2224546384 2.1157762128 -1.2214264788
H -1.8998234339 0.9413513755 -2.0326369020
H 2.8760290577 -1.1828856225 -1.1381796864
20
-41.34740748
O 0.1769160418 -1.0303203566 1.2515386314
O -2.1170309863 1.7149595468 0.4697730020
O 0.7226778825 2.0823173480 -0.4253373243
O -3.1334925181 -0.3403648017 -1.3257974409
O 2.7742813481 -0.1196355792 -1.0402958031
O 1.8296300560 -2.4145463477 0.5700183997
C -0.2151350412 0.3111286480 1.0049321441
C -1.6651467055 0.3904388669 0.4623090242
C 0.8113789538 0.8320873917 0.0404526543
C -1.7893464929 -0.2340445128 -0.9373793113
C 1.6928438460 -0.1541849322 -0.2203576145
C 1.2899954019 -1.3297091373 0.5432261953
H -0.1916350426 0.8595374591 1.9553164193
H -2.3164284071 -0.1597980376 1.1500269643
H -1.2302071828 0.3736483633 -1.6643192385
H -1.3844892690 -1.2483029597 -0.9312502295
H -1.4983280102 2.2684567067 -0.0333223090
H 1.4704350363 2.2817641967 -1.0121729854
H -3.5634968914 0.5118126284 -1.1588007005
H 3.2135967069 -0.9831499866 -1.0108193391
20
-41.34740649
O -0.0804883530 -1.2186729541 0.2979901378
O -1.1486122408 0.3114904302 -1.7992510818
O 0.8434541583 2.2232872964 0.5691916068
O -3.2488789837 0.3602121303 1.1565171459
O 3.1213179141 0.3103325366 -0.1923312897
O 1.7953941457 -2.3362064257 -0.2796654656
C -0.4485529616 0.1357630173 0.5351408383
C -1.5334508187 0.5771895943 -0.4828558009
C 0.8286714381 0.9045437480 0.3899982864
C -2.8668466545 -0.0905489583 -0.1219171703
C 1.8099217409 0.0405792241 0.0521709444
C 1.2361843213 -1.2933638004 -0.0072598045
H -0.8834498740 0.2224643624 1.5367102197
H -1.6357826927 1.6634620262 -0.3983943333
H -3.6075426762 0.1896755610 -0.8814467236
H -2.7322760280 -1.1815048755 -0.1297855456
H -1.0832261374 -0.6461612525 -1.9237407489
H 1.7314234004 2.5787729733 0.3993865052
H -4.1042270228 -0.0247872727 1.3860373885
H 3.5695438545 -0.5202146502 -0.4121331204
20
-41.34699823
O 0.0619875615 -1.1355023352 0.6841433400
O -1.2908271829 0.1175461661 -1.4330881049
O 0.9613887453 2.3046920850 0.3334979955
O -3.9110187462 0.2512870049 -0.2989802978
O 3.1259729548 0.2911300238 -0.5058991016
O 1.8430010236 -2.3341918203 -0.0202935222
C -0.2860698646 0.2402650848 0.7862543494
C -1.5097952685 0.5431940704 -0.1141594141
C 0.9443841383 0.9743313823 0.3385369702
C -2.7822958592 -0.1021765147 0.4574597417
C 1.8742174247 0.0659680393 -0.0261455813
C 1.3191063404 -1.2609743671 0.1905067036
H -0.5424508609 0.4632829523 1.8264729457
H -1.6331311885 1.6294592143 -0.1677160542
H -2.6503166422 -1.1944160923 0.4772185305
H -2.9679848300 0.2515772091 1.4725316852
H -1.1679801631 -0.8432080635 -1.4360053161
H 1.8043440890 2.6338065226 -0.0197582307
H -3.6930606000 0.1506845826 -1.2374779940
H 3.5509340566 -0.5631974751 -0.6753801923
20
-41.34685668
O 0.2851577297 -1.4015618023 0.5980011029
O -2.4411100844 -1.1066992375 0.1491201154
O 0.6064500895 2.1512855612 0.2928335871
O -3.3712378180 1.3002183524 -1.0358733929
O 3.0801356214 0.5501978193 -0.4902730036
O 2.2656920325 -2.2684320699 -0.0544265763
C -0.3062215372 -0.1068811837 0.6922524625
C -1.5558991842 -0.0804792148 -0.2207476194
C 0.7906111803 0.8317587040 0.2850794074
C -2.3301109462 1.2401809318 -0.0986201317
C 1.8749679964 0.1005276112 -0.0527706430
C 1.5547929108 -1.3059271317 0.1396595382
H -0.6276903016 0.0472473507 1.7284509770
H -1.2288055710 -0.2162713209 -1.2637345681
H -2.7206775025 1.3187729533 0.9241168441
H -1.6759560549 2.0868658615 -0.3047024155
H -1.9689526815 -1.9500861149 0.1616892693
H 1.4144282475 2.6067003537 0.0010865935
H -3.9370049028 0.5264071663 -0.9035365669
H 3.6614752563 -0.2111141207 -0.6379065401
20
-41.34671196
O 0.1677462378 -1.5645494002 0.1867200609
O -2.6792034609 -1.0231092657 -0.3480166251
O 0.4195001671 2.0002509644 0.6148053051
O -2.3043701540 1.8551916497 0.5270786926
O 3.0062499489 0.5872568186 -0.1000794471
O 2.2638128256 -2.2443508496 -0.3062023646
C -0.4919596094 -0.3208660646 0.4080720119
C -1.6068177112 -0.1735525757 -0.6641416960
C 0.6045754976 0.7099877278 0.3625355223
C -2.1564553068 1.2605984800 -0.7414738405
C 1.7606243438 0.0721477729 0.0605758524
C 1.4831781958 -1.3495032765 -0.0543384429
H -0.9661692477 -0.3635101112 1.3964748791
H -1.1742660473 -0.4396716877 -1.6392498019
H -1.4665876918 1.8911771854 -1.3041941348
H -3.1131580014 1.2176823077 -1.2707149366
H -2.3736835763 -1.9392817393 -0.3276829382
H -0.5292134032 2.1852734941 0.8060369864
H -3.0131866790 1.4035327166 1.0046863927
H 3.6150181877 -0.1445105883 -0.2889121327
20
-41.34667915
O 0.0438338922 -1.0736132028 0.8195290061
O -1.1738295266 0.2646212770 -1.3597565334
O 1.0128840455 2.3252113096 0.2881018313
O -3.7759905132 -0.0401033561 -0.4881095858
O 3.0503168626 0.2117315296 -0.6398751769
O 1.7306722286 -2.3474252599 0.0220688718
C -0.2711487911 0.3105106979 0.8614008253
C -1.4918613339 0.6125679317 -0.0352857585
C 0.9559850177 0.9945058736 0.3308388760
C -2.7298158991 -0.1640268440 0.4430480043
C 1.8261197412 0.0470484789 -0.0721019739
C 1.2452643363 -1.2549068467 0.2269652594
H -0.5007634878 0.5865986691 1.8949011808
H -1.6715729960 1.6986797265 0.0226009547
H -2.4829354041 -1.2275621536 0.4866135910
H -3.0277281225 0.1768029659 1.4396060417
H -1.9848734623 -0.0741750359 -1.7738182225
H 1.8310131204 2.6135566946 -0.1488745126
H -4.1342554280 0.8575808059 -0.4553255082
H 3.4235853490 -0.6643685607 -0.8206353088
20
-41.34635424
O 0.1566420657 -1.5346167456 0.2625975601
O -2.4333450938 -1.3296310640 -0.4691441982
O 0.4618117749 2.0456388615 0.4860524836
O -2.1251514794 2.2633216336 -0.1404090812
O 3.0134957732 0.5675132991 -0.1647833107
O 2.2345437343 -2.2646928451 -0.2307943718
C -0.4771889341 -0.2800077895 0.5057345707
C -1.6833526404 -0.1454927860 -0.4618481496
C 0.6246261910 0.7382691645 0.3404135575
C -2.6555252763 0.9653992365 -0.0245352475
C 1.7697769614 0.0710686134 0.0581343239
C 1.4743473136 -1.3487869718 0.0059830850
H -0.8534676437 -0.2974398722 1.5369169281
H -1.2917196736 0.0647743892 -1.4717580415
H -3.5688735203 0.8486042032 -0.6139938552
H -2.9094804334 0.8210054180 1.0279005694
H -1.8335730061 -2.0866328466 -0.5325984610
H -0.5009014715 2.2895474699 0.4614886448
H -2.1307879359 2.5403828701 -1.0668999715
H 3.6147025785 -0.1779400759 -0.3210216635
20
-41.34621565
O 0.0466417466 -1.1008292944 0.7331909821
O -1.2602439913 0.1960243628 -1.4209179833
O 1.0029627184 2.3171143022 0.3194627605
O -3.8541542787 0.0078407466 -0.3917988020
O 3.1044827652 0.2475400246 -0.5557658830
O 1.7834634596 -2.3422997419 -0.0065870424
C -0.2774101741 0.2812110693 0.8093065592
C -1.4996207716 0.5942852633 -0.1012462589
C 0.9593657693 0.9860499809 0.3365470618
C -2.7599775093 -0.0683778086 0.4825889100
C 1.8595103510 0.0557032069 -0.0441276201
C 1.2824679336 -1.2573252198 0.2022356117
H -0.5295044324 0.5274210277 1.8452674119
H -1.6074864300 1.6847298747 -0.1319045314
H -2.5675452251 -1.1348237473 0.6303008989
H -2.9928901892 0.3873608551 1.4535007248
H -1.4626584229 -0.7453638479 -1.5128616533
H 1.8400702370 2.6243131840 -0.0655717138
H -4.0557894255 0.9347389270 -0.5775733586
H 3.5008364260 -0.6190014160 -0.7326623629
20
-41.34600186
O 0.1424903027 -1.4542742355 0.0232482825
O -2.2856308155 -0.8946650078 -1.1067694468
O 0.5323116754 2.0326205313 0.7474978076
O -3.0336368354 0.9242872419 0.8723594332
O 3.1099496328 0.5422421443 0.0807504974
O 2.2183274159 -2.2331865990 -0.4162990613
C -0.4511065686 -0.1996328096 0.3344336394
C -1.4811472233 0.1921538436 -0.7680392295
C 0.7082184376 0.7468465184 0.4311324583
C -2.3260622853 1.3715083850 -0.2674107624
C 1.8358629849 0.0692050012 0.1319023545
C 1.4742633832 -1.3182773819 -0.1276294018
H -0.9972141785 -0.3034432635 1.2794229013
H -0.9425264248 0.4660005092 -1.6803617188
H -1.6753352189 2.2158751985 -0.0232044980
H -3.0209559122 1.6579726287 -1.0661697777
H -2.8846036364 -1.0678736663 -0.3639284094
H 1.3879634324 2.4931631940 0.7578777560
H -3.5626231143 1.6516655072 1.2208680818
H 3.7001796788 -0.1921948215 -0.1465568322
20
-41.34586856
O 0.1783870751 -1.5694350188 0.1814000615
O -2.6828765507 -1.0337143333 -0.3425460367
O 0.4338443896 1.9958252324 0.6025468142
O -2.2868210811 1.8537070894 0.5217949547
O 3.0067916723 0.5882516411 -0.0909474703
O 2.2509036609 -2.2751577578 -0.3103442225
C -0.4916804448 -0.3329085248 0.4059893987
C -1.6095213666 -0.1873650159 -0.6635771279
C 0.6009729282 0.6938841443 0.3580899947
C -2.1558102961 1.2482941262 -0.7437660233
C 1.7641327179 0.0691936840 0.0625726122
C 1.5024891582 -1.3605726352 -0.0593475224
H -0.9648299333 -0.3808185284 1.3951312191
H -1.1791414298 -0.4578644785 -1.6384373500
H -1.4715755620 1.8731846201 -1.3196602158
H -3.1187734229 1.2045063378 -1.2612009319
H -2.3787485888 -1.9502695072 -0.3227979236
H -0.5114653633 2.1924552796 0.7913023148
H -2.9919418545 1.4091689583 1.0110675853
H 2.9668727279 1.5470427270 0.0521813389
20
-41.34586772
O 0.0772387420 -0.9607617589 1.3987414372
O -2.2750002603 1.6614798946 0.3928004518
O 0.6170179151 2.0346541493 -0.4767279202
O -1.3766756739 0.1839621649 -1.7637043731
O 2.4884832041 -0.2870882693 -1.1651886422
O 1.5935026772 -2.4588930122 0.6452678962
C -0.3152201446 0.3646184720 1.0741823249
C -1.8063869398 0.3650729796 0.6297611161
C 0.6498173915 0.7971175942 0.0081207556
C -2.0045641924 -0.4285352697 -0.6715079401
C 1.4697756783 -0.2418252035 -0.2641540378
C 1.0997512326 -1.3511002071 0.5951283286
H -0.2177341798 0.9824284099 1.9753923497
H -2.3720876959 -0.1341589928 1.4295232431
H -1.5718631697 -1.4256769971 -0.5672107256
H -3.0835606087 -0.5245937256 -0.8489472970
H -2.2341187888 2.1934758159 1.1975245399
H 1.2751791253 2.1360563930 -1.1831583159
H -1.7049970496 1.0951570753 -1.8097877825
H 2.8643444504 -1.1798026722 -1.1587654054
20
-41.34578742
O 0.1796480898 -1.4782991236 0.5886584857
O -2.5460584387 -1.2637278084 0.2170522864
O 0.4431107352 2.0832806483 0.2741810798
O -2.1036586613 2.0770445644 -1.0034057889
O 2.9345791461 0.5256361851 -0.5009967446
O 2.1758145728 -2.3092459208 -0.0614431284
C -0.4401601285 -0.1947701737 0.6772877338
C -1.7127407312 -0.2220891075 -0.2122756533
C 0.6397752939 0.7602056103 0.2640842666
C -2.5416322706 1.0751400950 -0.1310575781
C 1.7386665566 0.0516177625 -0.0689198715
C 1.4446968053 -1.3617398375 0.1287665406
H -0.7546478515 -0.0423003372 1.7168329324
H -1.4004405776 -0.3761850355 -1.2577227603
H -3.5563989393 0.8135253301 -0.4411023001
H -2.5738571829 1.4255432937 0.9067273888
H -2.0401500549 -2.0885383209 0.2421038913
H 1.2597045469 2.5424423424 0.0147732189
H -1.2806540039 2.4556671899 -0.6574298570
H 3.5322779666 -0.2225645273 -0.6500805295
20
-41.34576215
O -0.0938332353 -1.1783188064 0.3765160614
O -1.0911021699 0.4837450138 -1.7486624259
O 0.8974834736 2.2515396625 0.5312840534
O -3.3999731279 0.0993515990 1.0791982616
O 3.1132468662 0.2801530541 -0.2708486272
O 1.7387648405 -2.3444871088 -0.2415429652
C -0.4321936736 0.1890758266 0.5814308089
C -1.5273360794 0.6316511165 -0.4271578146
C 0.8553530188 0.9307871057 0.3780052733
C -2.8397730929 -0.1417257551 -0.1851485279
C 1.8074403089 0.0403996080 0.0252020932
C 1.2097673041 -1.2847138740 0.0221066105
H -0.8184675061 0.3168619430 1.5976923470
H -1.6908824944 1.7029396183 -0.2739045060
H -3.5711035239 0.2065706739 -0.9198057443
H -2.6557701379 -1.2112596243 -0.3448905097
H -1.0477405529 -0.4573187762 -1.9692034534
H 1.7796919029 2.5923705779 0.3101451452
H -2.9785886631 -0.4663581644 1.7378492443
H 3.5400721403 -0.5622544904 -0.4879909725
20
-41.34575986
O 0.1834846690 -1.0204052908 1.2535604762
O -2.1495429590 1.6974957516 0.5325982436
O 0.7178149787 2.0796182969 -0.4481548252
O -3.1054123069 -0.2792715404 -1.3991606300
O 2.7764672106 -0.1147873148 -1.0455006498
O 1.8390838266 -2.4051242303 0.5803838275
C -0.2123064858 0.3192712030 0.9997255289
C -1.6757587890 0.3874060683 0.4752915310
C 0.8087826659 0.8358370915 0.0285371420
C -1.7855613718 -0.2349114344 -0.9279806473
C 1.6952437579 -0.1494620468 -0.2238863153
C 1.2987595000 -1.3202798204 0.5470674109
H -0.1847210181 0.8760203809 1.9449565304
H -2.2959854441 -0.1845332524 1.1755501539
H -1.2426701808 0.3768805645 -1.6530558433
H -1.3398623485 -1.2397029066 -0.9020700178
H -1.6624472956 2.2482252062 -0.0989534518
H 1.4651527832 2.2751201306 -1.0369344670
H -3.6570664601 -0.7703867710 -0.7763785767
H 3.2211006648 -0.9751995452 -1.0093807674
20
-41.34565336
O 0.0507071617 -1.0811756841 0.8225056898
O -1.1502882348 0.2779085029 -1.3557213522
O 0.9919596990 2.3232383597 0.2776990047
O -3.7652858794 0.0811964702 -0.4705033715
O 3.0444397087 0.2241458511 -0.6453023692
O 1.7467864205 -2.3437848480 0.0278157269
C -0.2758383285 0.3009416833 0.8610125976
C -1.4995207850 0.5905795496 -0.0304929116
C 0.9444474652 0.9930286297 0.3240894892
C -2.7156749771 -0.2235820858 0.4231896794
C 1.8222530900 0.0511436248 -0.0755188428
C 1.2528552184 -1.2543436747 0.2287410038
H -0.5025960955 0.5773000642 1.8949200225
H -1.7265431610 1.6645634609 0.0535078278
H -2.4599749745 -1.2895535802 0.3850798756
H -2.9771488391 0.0527339511 1.4510155509
H -1.9746022915 0.2337464103 -1.8641777482
H 1.8056556919 2.6164650458 -0.1645630494
H -4.5474999044 -0.4307385126 -0.2317870568
H 3.4238595349 -0.6494574880 -0.8255062673
20
-41.34565094
O 0.1675507503 -1.5372052613 0.2823590879
O -2.4482458965 -1.3458915416 -0.4061277072
O 0.4797346012 2.0453414113 0.4604872412
O -2.0984215562 2.2531039518 -0.2106898084
O 3.0094269665 0.5678898906 -0.1792803033
O 2.2166348013 -2.2971527844 -0.2228128069
C -0.4752442961 -0.2864133328 0.5183191391
C -1.6874895376 -0.1694580665 -0.4432245131
C 0.6212438931 0.7253565896 0.3334211672
C -2.6422174349 0.9671473580 -0.0349413718
C 1.7707394026 0.0690095168 0.0508774283
C 1.4905992023 -1.3601995073 0.0094545961
H -0.8471501686 -0.2965528597 1.5515564765
H -1.3011483801 0.0029915514 -1.4624516362
H -3.5653747149 0.8381882359 -0.6061176931
H -2.8818060247 0.8675915097 1.0259874664
H -1.8545066547 -2.1088252956 -0.4537040004
H -0.4766799038 2.3020899296 0.4183129677
H -2.1160820632 2.4921845123 -1.1475463826
H 2.9747775219 1.5355603425 -0.1145948054
20
-41.34561046
O 0.1877753775 -1.0419316551 1.2424901399
O -1.9231393268 1.7656743513 0.3117276986
O 0.7221484065 2.0736400361 -0.4613599113
O -3.1721469082 -0.2003288119 -1.2933082016
O 2.7862349569 -0.1178421695 -1.0386939770
O 1.8698531953 -2.3919870162 0.5684944270
C -0.2067498279 0.2985923873 1.0090936006
C -1.6543223462 0.3932267324 0.4884415925
C 0.7983107781 0.8395055299 0.0264151560
C -1.8544370096 -0.3692796837 -0.8315041585
C 1.7007285484 -0.1355237915 -0.2257189769
C 1.3161609478 -1.3134902576 0.5380367392
H -0.1570825394 0.8462351045 1.9596706818
H -2.3237617303 -0.0288584099 1.2541667131
H -1.2087133218 0.0557524670 -1.6047845243
H -1.5969941591 -1.4242908542 -0.6925236749
H -2.6801295034 1.8398104826 -0.2917952913
H -0.1412394069 2.4653659158 -0.2088416634
H -3.7768022411 -0.7369344567 -0.7641687395
H 3.2244208150 -0.9819158120 -0.9794594248
20
-41.34559915
O -0.0910524018 -1.2008817051 0.3824590419
O -0.9972097788 0.3519704812 -1.7172510216
O 0.8723119382 2.2384387222 0.5543792210
O -3.3750636914 0.1866153944 1.0861585193
O 3.0989088138 0.2816987109 -0.2791640351
O 1.7482688493 -2.3425031082 -0.2618684715
C -0.4405691346 0.1609801300 0.5869708809
C -1.5109906354 0.6030059660 -0.4333995814
C 0.8424547953 0.9143475271 0.3937833925
C -2.8266131058 -0.1494383025 -0.1608320136
C 1.7959046661 0.0370370853 0.0237748309
C 1.2014353254 -1.2936400161 0.0097487613
H -0.8605036126 0.2652827299 1.5932907740
H -1.6602225116 1.6849564140 -0.2820198936
H -3.5366362926 0.0542038201 -0.9734478024
H -2.6205033785 -1.2219174078 -0.1318991978
H -1.6768511948 0.5389858946 -2.3789808849
H 1.7551360076 2.5826754745 0.3414806218
H -3.6790288532 1.1047197212 1.0696176755
H 3.5207898708 -0.5602615579 -0.5087318292
20
-41.34548972
O 0.1702947700 -1.5583392110 0.1208946770
O -2.5731742248 -1.0650350392 -0.6013103614
O 0.3797534212 1.9737528905 0.6769979883
O -2.5771209030 1.6572408201 0.6834963750
O 3.0191005534 0.5999081901 -0.0287184211
O 2.2708298035 -2.2411873932 -0.3593083289
C -0.4861431109 -0.3207489302 0.3756466052
C -1.5775635606 -0.0904173609 -0.7120843268
C 0.6225559125 0.6899751064 0.3864079893
C -2.1737002401 1.3298931934 -0.6235908599
C 1.7767608940 0.0632320184 0.0827234546
C 1.4856144559 -1.3563216017 -0.0908973158
H -0.9851103936 -0.4014946290 1.3487514084
H -1.1192641129 -0.2404901129 -1.6948609396
H -1.4643985855 2.0605045295 -1.0190579242
H -3.0748787935 1.3424006319 -1.2431137560
H -3.1382791386 -0.8445783142 0.1551477427
H 1.2042569060 2.4863017819 0.6505154929
H -1.8141642230 2.0050145590 1.1653509050
H 3.6442087241 -0.1100546678 -0.2404017938
20
-41.34544647
O -0.0794708007 -0.9471478177 1.2466182066
O -2.2380156826 1.9178295080 0.6706072808
O 0.7565182595 2.1179666914 -0.4036284543
O -1.4068800955 -1.0499489950 -1.2603710914
O 2.5733678728 -0.2797419452 -1.0610986558
O 1.4290966492 -2.4750908181 0.5411580675
C -0.3592317653 0.4204271832 0.9889792412
C -1.7995949523 0.6130291841 0.4367515854
C 0.7179351178 0.8543343183 0.0383157463
C -1.9125243923 0.2501398153 -1.0528776016
C 1.4929896190 -0.2107692350 -0.2399743259
C 0.9818934396 -1.3482265661 0.5196132564
H -0.3103476151 0.9636661012 1.9413964286
H -2.4494087790 -0.0483728707 1.0186583441
H -2.9713946561 0.3167410775 -1.3300591143
H -1.3475630847 0.9833119416 -1.6469176801
H -1.6610595432 2.5386834167 0.1992326633
H 1.5221153335 2.2462026540 -0.9866810169
H -1.6459416549 -1.3425707235 -2.1491591651
H 2.9094583096 -1.1888455793 -1.0449022437
20
-41.34536646
O -0.0999707121 -1.1907754224 0.3940354963
O -0.9970160297 0.4253624511 -1.7092222957
O 0.8778519986 2.2456916572 0.5338821869
O -3.3116790364 0.1845448856 1.0811657611
O 3.0923414229 0.2768846862 -0.2901542430
O 1.7323041176 -2.3444661578 -0.2472525474
C -0.4445174187 0.1740624435 0.5909710847
C -1.5225745359 0.6147797428 -0.4203920737
C 0.8393633153 0.9217786345 0.3839550181
C -2.8091539169 -0.1855905821 -0.1816205778
C 1.7890406137 0.0376556319 0.0186075642
C 1.1914866016 -1.2904509343 0.0176624558
H -0.8593875118 0.2923942442 1.5972746805
H -1.7215888970 1.6781824507 -0.2212357394
H -3.5324018755 0.0549666820 -0.9733660707
H -2.5699019216 -1.2550547797 -0.2245549203
H -1.6440406918 0.7174008875 -2.3656026490
H 1.7615998898 2.5833355851 0.3131485492
H -4.0869584456 -0.3543217020 1.2843420691
H 3.5111496653 -0.5677110596 -0.5153883328
20
-41.34529092
O -0.0972074609 -0.9416062916 1.1124087743
O -1.9474071319 2.1048587205 0.2509757016
O 0.8949189162 2.1648212748 -0.3593524475
O -2.3502995276 -1.3371711225 -0.8272787527
O 2.7440093775 -0.2027862411 -0.9418898795
O 1.4471224760 -2.4635226902 0.4742787628
C -0.3184222011 0.4514101709 0.9332695863
C -1.7288778190 0.7296477094 0.3402515186
C 0.8147847279 0.8974848456 0.0534338383
C -1.9385446257 -0.0043489052 -1.0004957048
C 1.6096580570 -0.1646552848 -0.1963103459
C 1.0355748119 -1.3235726874 0.4713976707
H -0.2703175745 0.9426828576 1.9133537503
H -2.4749169707 0.3484355835 1.0472477501
H -2.7527057683 0.4894634541 -1.5369731653
H -1.0271299290 0.0452923625 -1.6143344403
H -1.2478867024 2.5171913116 -0.2799119192
H 1.6956856962 2.3019244127 -0.8920201112
H -1.7219780721 -1.8002023137 -0.2568516087
H 3.0943549659 -1.1062614753 -0.9319784860
20
-41.34519953
O 0.1449826149 -1.5245959445 0.1967979713
O -2.3692620011 -1.3030464301 -0.6559378413
O 0.4811746909 2.0423360299 0.5298640331
O -2.1414492211 2.2102082656 0.0494728489
O 3.0316159184 0.5579276736 -0.1079691667
O 2.2243292747 -2.2632083791 -0.2762340406
C -0.4811247249 -0.2724249874 0.4681531018
C -1.6725527981 -0.0951316282 -0.5136051386
C 0.6338593471 0.7388020887 0.3501774476
C -2.7035504921 0.9174148213 -0.0024591459
C 1.7783811951 0.0680271830 0.0738502133
C 1.4699795377 -1.3457144759 -0.0269934311
H -0.8701018573 -0.3188320811 1.4938115010
H -1.2745911450 0.2402898369 -1.4847965336
H -3.5510239449 0.8831862496 -0.6946386486
H -3.0463694366 0.5939192645 0.9880020868
H -1.7338117150 -2.0251103987 -0.7651570860
H -0.4754938589 2.2888047925 0.4787624892
H -2.8262565808 2.8463390263 0.2944175995
H 3.6272196453 -0.1886288290 -0.2800176368
20
-41.34516936
O 0.1823474834 -1.0551728923 1.2346538400
O -1.9238796914 1.7564793874 0.3250080227
O 0.7145372193 2.0727556052 -0.4473283811
O -3.1878966936 -0.1761791482 -1.2331345162
O 2.7934501941 -0.1051938553 -1.0213332555
O 1.8761010921 -2.3927574779 0.5630702753
C -0.2174617853 0.2842944179 1.0065766164
C -1.6594467398 0.3812627946 0.4729281784
C 0.7932814263 0.8371372191 0.0357292456
C -1.8411703457 -0.3606106852 -0.8558628070
C 1.7021067858 -0.1320757900 -0.2158228368
C 1.3167935836 -1.3168250724 0.5372337443
H -0.1806087065 0.8260732193 1.9608193928
H -2.3420702199 -0.0645526208 1.2102614466
H -1.1651541727 0.0594984628 -1.6125684080
H -1.6042194622 -1.4204279783 -0.7076515798
H -2.7666168548 1.8410848721 -0.1464185505
H -0.1522835051 2.4596365875 -0.2000522786
H -3.3675550849 -0.6666112226 -2.0439272372
H 3.2398324434 -0.9647197375 -0.9562436142
20
-41.34498571
O -0.1441099310 -1.1275794234 0.4616532514
O -0.9627461627 0.6650610552 -1.6516269513
O 0.9508456393 2.2751539059 0.4927533207
O -3.3168015750 -0.2360775575 1.0277436828
O 3.0707101104 0.2173313750 -0.3589993491
O 1.6251044122 -2.3584099309 -0.2105933572
C -0.4387050110 0.2530106079 0.6316522019
C -1.5262863393 0.7136616574 -0.3625464648
C 0.8639529037 0.9522291611 0.3684430078
C -2.7766882652 -0.1859427330 -0.2672134951
C 1.7710977059 0.0274047127 -0.0060137475
C 1.1323717944 -1.2795955403 0.0441793024
H -0.8004077890 0.4150308256 1.6520772484
H -1.7838777051 1.7461875834 -0.0849327426
H -3.5596124396 0.2329501921 -0.9061835042
H -2.5113341698 -1.1834072382 -0.6350250233
H -1.6214297369 0.9487641107 -2.2995220920
H 1.8320824505 2.5822671242 0.2234441131
H -2.8153042665 -0.8663801573 1.5594415469
H 3.4560313682 -0.6434572216 -0.5823585451
20
-41.34492705
O 0.1690741295 -1.3742851827 0.8792034547
O -2.6950172517 -0.8899490119 0.7607826925
O 0.4753185594 2.1044353954 0.1084617999
O -1.7319619132 1.5826565989 -1.5732741089
O 2.8206095694 0.3644199135 -0.7817672745
O 2.0558000510 -2.3544496627 0.1142752074
C -0.4222545734 -0.0777500225 0.8235175750
C -1.7397836948 -0.1934141842 0.0111297511
C 0.6316347368 0.7877869921 0.2003535163
C -2.3258301450 1.1695542395 -0.3655160475
C 1.6647822885 -0.0031811619 -0.1646634410
C 1.3696150610 -1.3631333776 0.2534127306
H -0.6747738159 0.2349118424 1.8427923086
H -1.5056030754 -0.7239704898 -0.9251333050
H -3.4076061541 1.0281945378 -0.4824259000
H -2.1421520383 1.8930881553 0.4364505604
H -2.3438403756 -1.7612841986 0.9913913379
H 1.2270694435 2.5007271728 -0.3622745123
H -2.0916171241 2.4450481969 -1.8176368911
H 3.3688853842 -0.4251857228 -0.9038733102
20
-41.34488720
O 0.2884045544 -1.4223517395 0.5660342218
O -2.3422044044 -1.1952218321 -0.1672407745
O 0.5871676913 2.1396574177 0.3674097648
O -3.3935408581 1.3759153406 -0.9048037322
O 3.0785056129 0.5694821162 -0.4569472130
O 2.2808602134 -2.2567333886 -0.0964784378
C -0.3124529443 -0.1373929896 0.6838758103
C -1.5426213097 -0.0479875724 -0.2561032920
C 0.7846593456 0.8213170975 0.3191716348
C -2.3703855097 1.2147491680 0.0425772025
C 1.8720055325 0.1065272964 -0.0383116069
C 1.5556024232 -1.3084962311 0.1145768792
H -0.6421859745 -0.0139459019 1.7224030634
H -1.2002486954 -0.0217671761 -1.2965116636
H -2.7936993401 1.1360693424 1.0552336773
H -1.7460452364 2.1062003805 -0.0145621515
H -2.5855437366 -1.3567499128 0.7554861800
H 1.3880350788 2.6108344128 0.0822846875
H -3.8458370020 0.5257741581 -1.0102649725
H 3.6585532144 -0.1884961511 -0.6263038343
20
-41.34475678
O 0.1919870405 -1.3766576904 0.8829143303
O -2.6796636697 -0.9201266956 0.7461420953
O 0.4617874910 2.1056220957 0.1211871191
O -1.8356462795 1.6627358116 -1.5681292843
O 2.8246419021 0.3860180500 -0.7837652715
O 2.0870765526 -2.3384306177 0.1149758110
C -0.4116476985 -0.0850468332 0.8286567424
C -1.7240668446 -0.2085638948 0.0099423515
C 0.6350485307 0.7921787287 0.2071882538
C -2.3306166535 1.1590312775 -0.3572552279
C 1.6739797833 0.0094708547 -0.1619517877
C 1.3926554795 -1.3531967727 0.2565314243
H -0.6688570147 0.2249314558 1.8471318805
H -1.4731877006 -0.7470913347 -0.9196242169
H -3.4185356396 1.0291851725 -0.3842391957
H -2.0836701527 1.8989177752 0.4052573959
H -2.3100526708 -1.7740081068 1.0110627940
H 1.1949720679 2.5185359490 -0.3636790709
H -2.1818686795 1.1396069523 -2.3031005267
H 3.3827926835 -0.3976249317 -0.8995598401
20
-41.34474154
O -0.0894128924 -1.2015887189 0.3372689427
O -1.1716709690 0.3888049861 -1.7750138744
O 0.8913365515 2.2331684670 0.5520603089
O -3.3643545585 0.1632551066 1.1018078574
O 3.1262642441 0.2658698993 -0.2250391896
O 1.7645870599 -2.3530390933 -0.2505754352
C -0.4332868755 0.1603691393 0.5587521746
C -1.5290305745 0.6226849228 -0.4416032265
C 0.8570311161 0.9060062539 0.3950321560
C -2.8298132955 -0.1478085797 -0.1566319791
C 1.8160468050 0.0250194415 0.0457130081
C 1.2133159490 -1.3038066268 0.0100087856
H -0.8548869825 0.2503747395 1.5665715355
H -1.6880181547 1.6947746472 -0.2527768262
H -3.5371921940 0.0604038875 -0.9670425293
H -2.6081981202 -1.2169672984 -0.1518002047
H -0.5068391131 1.0300257202 -2.0597407528
H 1.7944574950 2.5653207156 0.4210714386
H -3.7257199142 1.0601985195 1.0864146411
H 3.5576983915 -0.5788607522 -0.4245888127
20
-41.34465516
O 0.0411539422 -1.1053914006 0.7498489186
O -1.2910879992 0.3429173852 -1.4170706708
O 1.0007012257 2.3097319215 0.2833921597
O -3.8802773441 0.0890310445 -0.3168003506
O 3.0984276180 0.2235363513 -0.5547757345
O 1.7819543035 -2.3552865738 0.0316214286
C -0.2807579311 0.2782237484 0.8179811838
C -1.5235579270 0.5993258480 -0.0540782477
C 0.9572546344 0.9752287282 0.3310628385
C -2.7135181679 -0.2756461329 0.3699037403
C 1.8553045893 0.0403445456 -0.0391210220
C 1.2727035737 -1.2718396744 0.2236804707
H -0.5142153649 0.5264897767 1.8582835918
H -1.7722551842 1.6561555720 0.1087100183
H -2.4537999787 -1.3250539593 0.1842429968
H -2.9217541510 -0.1368507813 1.4314092539
H -0.7656174033 1.0533650835 -1.8066402768
H 1.8672130096 2.6090768826 -0.0376372257
H -3.7056547148 0.0083249681 -1.2653343985
H 3.5016385158 -0.6454649679 -0.7026971864
20
-41.34463508
O 0.1557350157 -1.5290775364 0.2127742352
O -2.3766255675 -1.3231970996 -0.6171430872
O 0.4970985210 2.0399176415 0.5147336865
O -2.1202216098 2.2049603362 0.0066633614
O 3.0265895421 0.5608975965 -0.1202094851
O 2.2072734676 -2.2941037569 -0.2740706252
C -0.4803000890 -0.2814071910 0.4787512322
C -1.6721848391 -0.1169378677 -0.5041171334
C 0.6297126297 0.7244260250 0.3484055109
C -2.6936592027 0.9158352058 -0.0148854149
C 1.7788923688 0.0663794073 0.0683461815
C 1.4865678906 -1.3569480571 -0.0264516628
H -0.8700093820 -0.3247192428 1.5045669335
H -1.2732195285 0.1919417623 -1.4838890796
H -3.5425609741 0.8731882158 -0.7046130927
H -3.0374385943 0.6188681998 0.9835380902
H -1.7439333566 -2.0504491233 -0.7071361137
H -0.4545757157 2.2969273759 0.4558757388
H -2.8033417636 2.8530516585 0.2234510220
H 2.9952049113 1.5277033538 -0.0421782766
20
-41.34458354
O 0.1538498422 -1.5426265343 0.2161773377
O -2.2601109423 -1.2873523518 -0.8829638171
O 0.4430462430 2.0249455288 0.5856940658
O -2.2032093467 2.2212781454 0.1726944578
O 3.0132483964 0.5721575976 -0.1201090014
O 2.2382399408 -2.2492538706 -0.2879350222
C -0.4845452846 -0.2979900946 0.4777176764
C -1.6523118902 -0.0793788031 -0.5301410150
C 0.6211644556 0.7252139953 0.3830849281
C -2.6951729026 0.9062135855 0.0461147660
C 1.7656475092 0.0728228103 0.0736805832
C 1.4677114786 -1.3467479299 -0.0324985324
H -0.8911545699 -0.3497288003 1.4967006716
H -1.2428037080 0.3168081101 -1.4672480690
H -3.5780821357 0.8724968540 -0.5987080673
H -2.9869201724 0.5905673224 1.0517030203
H -2.5030687802 -1.7835571276 -0.0895408389
H -0.5243093319 2.2404294301 0.6468638004
H -2.2201780272 2.6609297480 -0.6883016075
H 3.6088216031 -0.1704447766 -0.3090208639
20
-41.34455719
O 0.1391286040 -1.4217911790 0.0068105739
O -2.1755506183 -0.8290866210 -1.2504039396
O 0.5573799496 2.0549825162 0.7519358849
O -3.1739072307 0.8002395303 0.9043778288
O 3.1318954084 0.5360867732 0.1068139747
O 2.2074075972 -2.2260049628 -0.4157807972
C -0.4401201405 -0.1628858578 0.3304171681
C -1.4625088933 0.2697541502 -0.7546125282
C 0.7300277743 0.7698311706 0.4385875167
C -2.4020168551 1.3336232501 -0.1446849374
C 1.8519627796 0.0787932440 0.1466246403
C 1.4763467488 -1.3018072340 -0.1272009932
H -0.9819244058 -0.2681808623 1.2797984569
H -0.9375388565 0.6944571688 -1.6156008996
H -1.8039707719 2.1380088877 0.2847720532
H -3.0387982981 1.7368240084 -0.9384398452
H -2.4596887313 -1.3863643086 -0.5123553284
H 1.4130264373 2.5153832374 0.7673137301
H -3.8666443156 0.2401756483 0.5290978330
H 3.7155874347 -0.2035246638 -0.1203573944
20
-41.34455021
O -0.1058618055 -1.1857107351 0.3534474076
O -1.1556334190 0.4738947636 -1.7639850926
O 0.9016355600 2.2430621522 0.5327106231
O -3.2806893115 0.1214952229 1.1062188713
O 3.1150530155 0.2566072378 -0.2415198945
O 1.7343845093 -2.3548400742 -0.2401375354
C -0.4398356830 0.1804322703 0.5666547190
C -1.5400212471 0.6433227788 -0.4280498093
C 0.8535929058 0.9157935790 0.3869061821
C -2.8115230925 -0.1743592757 -0.1879976103
C 1.8046321734 0.0253516604 0.0386764325
C 1.1937688906 -1.2987532265 0.0166059839
H -0.8565750456 0.2856557871 1.5742839520
H -1.7496736981 1.6945650433 -0.1912782328
H -3.5448424648 0.1066411695 -0.9540622734
H -2.5674976594 -1.2373158906 -0.2986724436
H -0.5616077701 1.1882357544 -2.0297066226
H 1.8074049447 2.5648582981 0.3929656419
H -4.0619469996 -0.4163554549 1.2866472650
H 3.5393764845 -0.5917490111 -0.4407324628
20
-41.34450398
O 0.2116020235 -1.2584770328 1.1489369234
O -2.6408073303 0.8328941980 1.0438459629
O 0.4481092482 1.9554385056 -0.4222446750
O -2.1144217670 1.3080194873 -1.5130712475
O 2.7628501860 0.0613709115 -0.9829026342
O 2.0590737330 -2.3957853450 0.5147046191
C -0.3461182606 0.0339614584 0.9277530674
C -1.8230576646 -0.1169318534 0.4308966380
C 0.6425049045 0.7044892884 0.0181659115
C -1.9688429639 -0.0266872831 -1.1035881555
C 1.6589303682 -0.1483306661 -0.2212980821
C 1.3814640109 -1.3906363479 0.4907686716
H -0.4027309422 0.5496987735 1.8957023531
H -2.1359108445 -1.1085306065 0.7777067355
H -1.1231295233 -0.5209872539 -1.5950299373
H -2.8924661634 -0.5270021595 -1.4025149381
H -2.8057237587 1.5401742123 0.3914076792
H 1.2292933875 2.2627554209 -0.9115640513
H -1.2944642020 1.7956893486 -1.3261217387
H 3.3177602144 -0.7326045437 -0.9516973328
20
-41.34449236
O 0.1377994589 -1.5506241817 0.1137107403
O -2.5772569769 -1.0644304936 -0.6119092284
O 0.4153833576 1.9862580341 0.6913489428
O -2.2569212437 1.7370025618 0.7267176914
O 3.0112043401 0.5709936870 -0.0275801707
O 2.2345343796 -2.2377221522 -0.3677454185
C -0.5081768964 -0.3089051390 0.3791649859
C -1.5776257429 -0.0876407690 -0.7217090797
C 0.6026885513 0.7053846212 0.4016080385
C -2.2517658714 1.2893861573 -0.6174895323
C 1.7555893593 0.0668864194 0.0914638123
C 1.4607722190 -1.3438058398 -0.0910039597
H -1.0234531422 -0.3853270914 1.3440306518
H -1.0752681504 -0.1679077197 -1.6983688302
H -1.7142230260 2.0070024349 -1.2484832997
H -3.2695371951 1.1640122171 -0.9943964378
H -2.1693939707 -1.9411010525 -0.6020177468
H -0.5370164862 2.1321732761 0.9139540946
H -2.9586798667 2.3898670836 0.8441879251
H 3.6123501593 -0.1616858728 -0.2362947309
20
-41.34446151
O -0.1558834197 -1.0035198655 0.6142852853
O -1.2650527219 0.4592870534 -1.5160011155
O 1.1014248586 2.3356408260 0.4259100138
O -2.9697775198 -0.9718142467 0.0679727686
O 3.0571195045 0.1340387114 -0.4797887772
O 1.5020857444 -2.3506183843 -0.1210652754
C -0.3691117247 0.3940656540 0.7454509177
C -1.5027272916 0.8832183172 -0.2061531075
C 0.9447677553 1.0127712086 0.3666980846
C -2.8845325307 0.4213528063 0.2757104506
C 1.7776525758 0.0297304321 -0.0302339798
C 1.0784736444 -1.2393276851 0.1231024257
H -0.6499723201 0.6102010974 1.7805493615
H -1.4574854379 1.9772703049 -0.2088790439
H -3.0120971964 0.6793919652 1.3325652088
H -3.6455719655 0.9429322763 -0.3201354099
H -1.5552996875 -0.4647334885 -1.5752168138
H 1.9769058142 2.5869821621 0.0890421348
H -3.8096973600 -1.2973359107 0.4118076896
H 3.3808597061 -0.7558240084 -0.6867640064
20
-41.34437107
O -0.1859171498 -1.0745994311 0.3336422033
O -1.2253643851 0.3875684326 -1.7277121892
O 1.0031545717 2.2857021739 0.5762733958
O -2.9861293754 -0.6952255166 0.8733177864
O 3.1129781439 0.2038406904 -0.2249096328
O 1.5818400051 -2.3350452384 -0.2835129948
C -0.4442922583 0.3043120811 0.5785148411
C -1.5077177009 0.8254200733 -0.4265928409
C 0.8859715770 0.9711411022 0.4020194871
C -2.9321681215 0.4367269221 0.0422090654
C 1.7909672291 0.0341895011 0.0465012833
C 1.1151626446 -1.2516717827 0.0009588146
H -0.8389516793 0.4117746722 1.5942398124
H -1.4238151943 1.9151269693 -0.4662370378
H -3.3494589153 1.2477904880 0.6415740451
H -3.5555576337 0.3045352645 -0.8521655489
H -1.2704540288 -0.5785310664 -1.7621412219
H 1.9125482176 2.5732531162 0.3923482713
H -2.5995627058 -1.4590856249 0.4255661564
H 3.4942605456 -0.6570807960 -0.4536452012
20
-41.34436166
O 0.1918456772 -1.0490407193 1.2333767056
O -1.9130499891 1.7621126657 0.2983156534
O 0.7421418966 2.0691480761 -0.4606617666
O -3.1800313839 -0.2291566673 -1.2776047053
O 2.7944310617 -0.1143467050 -1.0295249706
O 1.8484901495 -2.4168136377 0.5791336832
C -0.2074278416 0.2913565666 1.0121408502
C -1.6543269983 0.3891206801 0.4894210182
C 0.7985627249 0.8303527999 0.0375636527
C -1.8582508161 -0.3857592463 -0.8225104384
C 1.7060020860 -0.1356837326 -0.2238302652
C 1.3276267615 -1.3291725751 0.5295488899
H -0.1599188273 0.8318419375 1.9672903917
H -2.3271137989 -0.0212827978 1.2580781197
H -1.2210857967 0.0362513133 -1.6042139004
H -1.5916628808 -1.4372426676 -0.6759498306
H -2.6856109775 1.8355808535 -0.2849079916
H -0.1180393438 2.4703860344 -0.2202829417
H -3.7765312625 -0.7722781672 -0.7461816620
H 2.8627852539 0.7582304185 -1.4481708433
20
-41.34432842
O 0.0881524986 -0.9829851309 1.3773657899
O -2.2516259011 1.6430757442 0.5679898595
O 0.5889233463 2.0117922680 -0.5158661658
O -1.4191340248 0.2962569144 -1.7766163151
O 2.5177039010 -0.2648740981 -1.1558788573
O 1.6548178168 -2.4454463264 0.6584664837
C -0.3264631991 0.3344255964 1.0474665196
C -1.8152636234 0.3091000981 0.6300708577
C 0.6361485673 0.7811915801 -0.0169827076
C -2.0185731797 -0.4025284953 -0.7188362370
C 1.4853529373 -0.2393544943 -0.2689191754
C 1.1324764350 -1.3516051501 0.5934423843
H -0.2479782143 0.9691666564 1.9383953506
H -2.3421936702 -0.2550145883 1.4118414493
H -1.5641541093 -1.3952666067 -0.6867528421
H -3.0974988055 -0.5169253011 -0.8994767905
H -3.2178239912 1.6672187214 0.5463125856
H 1.2755988428 2.1242118745 -1.1934997948
H -1.6430930470 1.2353989228 -1.6727118572
H 2.9247899900 -1.1434522317 -1.1275169673
20
-41.34424787
O 0.2049074082 -1.0373220671 1.2375125743
O -2.1870845346 1.5964331045 0.6388926511
O 0.7283421515 2.0822520458 -0.4346960145
O -3.1287468417 -0.1598140517 -1.4061260717
O 2.7989206516 -0.0799500606 -1.0384972851
O 1.8859686097 -2.3937990464 0.5711025738
C -0.2150179531 0.2958634059 0.9816588397
C -1.6745041575 0.3023906591 0.4745788798
C 0.8066586867 0.8357000088 0.0217240845
C -1.7878359248 -0.1627558052 -0.9851976638
C 1.7087894501 -0.1385381182 -0.2268410546
C 1.3285104404 -1.3170711403 0.5349921174
H -0.2070901345 0.8595994279 1.9228889786
H -2.2259169188 -0.4025104940 1.1209901676
H -1.2744925040 0.5485906757 -1.6363000210
H -1.3280617650 -1.1521805907 -1.0946675572
H -2.8730875352 1.7344572082 -0.0326692895
H 1.4810725185 2.2794776029 -1.0170807438
H -3.6150298885 -0.8612854036 -0.9527280848
H 3.2584244266 -0.9323650269 -1.0002503322
20
-41.34416458
O 0.1445792737 -1.5383788161 0.0510745576
O -2.5115183392 -1.0527159193 -0.7614141502
O 0.3758584400 1.9749162897 0.7060517734
O -2.5226144666 1.6188312744 0.8293109497
O 3.0193089133 0.5927977413 0.0478253187
O 2.2467304602 -2.2339532780 -0.3945443224
C -0.5022053521 -0.3026115259 0.3462982888
C -1.5592833059 -0.0251512307 -0.7524202841
C 0.6151071606 0.6947212024 0.4076457672
C -2.2943939643 1.3143409816 -0.5193824777
C 1.7711488163 0.0623793802 0.1172651221
C 1.4722650291 -1.3452661280 -0.1114233211
H -1.0332946693 -0.4101542592 1.2997349395
H -1.0412563553 0.0172277585 -1.7241940694
H -1.7405543273 2.1180094380 -1.0142288721
H -3.2777525041 1.2141590401 -0.9848696730
H -2.0620636296 -1.9081500171 -0.8092497741
H 1.2027807692 2.4849297574 0.7007604605
H -1.7101879844 1.9860356718 1.2073873808
H 3.6466061862 -0.1142951794 -0.1663057703
20
-41.34408221
O 0.1706903297 -0.9899475629 1.2722985702
O -2.1225604492 1.7088440326 0.3175492184
O 0.8076994754 2.1260282039 -0.3619960119
O -3.0974170135 -0.4309321709 -1.3085526405
O 2.7518848620 -0.1350071117 -1.0595750366
O 1.7675187390 -2.4185222876 0.5498132095
C -0.2082890686 0.3540879023 1.0138452150
C -1.6609404287 0.3957357783 0.4621201631
C 0.8306518386 0.8633487302 0.0561643529
C -1.7613563178 -0.2671961758 -0.9199301965
C 1.6762892965 -0.1509757170 -0.2275292530
C 1.2582646947 -1.3181281198 0.5331976719
H -0.1804738198 0.9057629150 1.9616794900
H -2.2861601805 -0.1755115359 1.1642461256
H -1.2186801690 0.3494528499 -1.6479242527
H -1.3225706884 -1.2663775930 -0.8854444474
H -2.1851556288 2.1470062800 1.1761546576
H 1.5334487735 2.2930905478 -0.9856604196
H -3.5182019024 0.4411596357 -1.2993556539
H 3.1634971565 -1.0122810360 -1.0487944292
20
-41.34401815
O 0.1065256097 -1.5120284650 0.0830778692
O -2.0418983511 -1.0294817496 -1.3667723048
O 0.4600241298 2.0134288166 0.6876006146
O -2.2684296597 1.9097469330 0.7593988515
O 3.0349306778 0.5353798733 0.0061653472
O 2.1907542196 -2.2459324884 -0.3799699714
C -0.5066557149 -0.2692704103 0.3966664737
C -1.5998480735 0.0889269068 -0.6606132908
C 0.6277646496 0.7230019008 0.4245317719
C -2.7718227558 0.8098237516 0.0300158298
C 1.7669276954 0.0614214870 0.1162484756
C 1.4358596580 -1.3383658746 -0.0977389616
H -0.9739720143 -0.3741576310 1.3838710932
H -1.1604942005 0.7526631778 -1.4139779130
H -3.4743731537 1.1335691329 -0.7445589180
H -3.2812715900 0.1052646008 0.7013691288
H -2.2632696247 -1.7440780709 -0.7535154790
H -0.4965520150 2.2100277599 0.8112361149
H -3.0038033879 2.4464034321 1.0821491902
H 3.6161361661 -0.2091130788 -0.2170411202
20
-41.34399978
O -0.1008426050 -0.9568021381 1.0738376590
O -1.7600937606 2.1258155964 0.1549116386
O 0.9361767805 2.1687104912 -0.3660309129
O -2.4490492168 -1.3482740793 -0.7184846911
O 2.7728676423 -0.2001731860 -0.9205608716
O 1.4718395222 -2.4514863668 0.4448080802
C -0.3172548079 0.4366554532 0.9191871311
C -1.7171343525 0.7299315760 0.3331816673
C 0.8150685944 0.9114371282 0.0433488496
C -1.9667754288 -0.0535188729 -0.9713635203
C 1.6257128030 -0.1452852983 -0.1991035216
C 1.0517992123 -1.3139030616 0.4466054438
H -0.2563710951 0.9100423798 1.9082433358
H -2.4691589162 0.4011045738 1.0653041343
H -2.7533727490 0.4422858766 -1.5464766850
H -1.0529892510 -0.0787893310 -1.5808719491
H -2.6431531317 2.3932649013 -0.1324992139
H 0.1037529741 2.6523982415 -0.1893822771
H -1.8043286337 -1.8361670232 -0.1884256726
H 3.1117066406 -1.1090269954 -0.8880857033
20
-41.34397760
O -0.1841520834 -1.0917089817 0.4461147323
O -1.1291271290 0.8377412323 -1.6746728259
O 1.0073598015 2.2820505995 0.4589596605
O -3.1609617794 -0.4957912137 1.0124277179
O 3.0782154372 0.1579056661 -0.3305702035
O 1.5618586456 -2.3787647468 -0.1821536628
C -0.4384614108 0.2980381983 0.6229711706
C -1.5570561177 0.7931690246 -0.3401746519
C 0.8839613254 0.9555015233 0.3626826423
C -2.7628334404 -0.1677721657 -0.2912569025
C 1.7710829603 0.0038332116 0.0074372917
C 1.0937858326 -1.2858501238 0.0575325868
H -0.7858716810 0.4586576388 1.6493643272
H -1.8545435499 1.7853621486 0.0198127796
H -3.6129325408 0.3249106308 -0.7684453062
H -2.5004921252 -1.0561870367 -0.8751024768
H -0.6356527355 1.6526339479 -1.8376682881
H 1.9219084346 2.5504460748 0.2720504941
H -2.5762111152 -1.1838634898 1.3551167146
H 3.4508521365 -0.7150496717 -0.5262755717
20
-41.34389932
O 0.0896157739 -0.9721116060 1.3899924433
O -2.2624509621 1.6492709422 0.4958705073
O 0.6027625496 2.0219801733 -0.4984955982
O -1.4069545151 0.2662785079 -1.7739782581
O 2.5033667760 -0.2733313760 -1.1641225054
O 1.6329168624 -2.4503216118 0.6522092290
C -0.3205714702 0.3464612520 1.0590270919
C -1.8122423631 0.3236227105 0.6282281744
C 0.6412277271 0.7885943631 -0.0067614837
C -1.9997035179 -0.4210744221 -0.7061491453
C 1.4781658410 -0.2400948310 -0.2685647334
C 1.1220936893 -1.3502694755 0.5940474641
H -0.2393356643 0.9790559554 1.9507951865
H -2.3459325685 -0.2239469342 1.4116098099
H -1.5314545214 -1.4064072360 -0.6534603124
H -3.0764694770 -0.5503276098 -0.8848022107
H -3.0730210628 1.7893245346 0.9983899123
H 1.2747129481 2.1266196941 -1.1919127802
H -1.6907417107 1.1925950049 -1.7126620433
H 2.8984879701 -1.1575238012 -1.1446454461
20
-41.34389115
O 0.0900248831 -0.9615155654 1.3920483296
O -2.2408967300 1.7030751100 0.4808510874
O 0.6018799712 2.0253852908 -0.5085306044
O -1.5748686836 0.1847754386 -1.7963644929
O 2.5126994568 -0.2820384117 -1.1593006082
O 1.6479241173 -2.4386516765 0.6766896845
C -0.3068269909 0.3619273407 1.0630546200
C -1.8072647713 0.3883943546 0.6322266940
C 0.6622842166 0.7982973887 0.0043891775
C -2.0734106421 -0.4436110928 -0.6378097279
C 1.4961320677 -0.2340428580 -0.2544036019
C 1.1330949445 -1.3412413267 0.6167792081
H -0.2235860906 0.9905383609 1.9573609846
H -2.3751944608 -0.0471966152 1.4608827054
H -1.6741790607 -1.4534273790 -0.5075305915
H -3.1567903328 -0.5053144151 -0.7716407027
H -1.9537205948 2.0198610527 -0.3916826212
H 1.3177131881 2.1691625494 -1.1488058131
H -0.6688660300 -0.0958248837 -1.9696836467
H 2.9544505779 -1.1409567153 -1.0828601675
20
-41.34385464
O 0.1849336929 -1.0585975606 1.2272650722
O -1.9097367636 1.7559577803 0.2958262474
O 0.7402045087 2.0710383179 -0.4443545719
O -3.1943385562 -0.2101521202 -1.2157439387
O 2.8009546458 -0.1023164968 -1.0115142942
O 1.8481221712 -2.4188345124 0.5720717392
C -0.2177166923 0.2812349094 1.0106141907
C -1.6588861008 0.3812795471 0.4735751683
C 0.7950840203 0.8300160200 0.0480025530
C -1.8467106366 -0.3880057422 -0.8384298768
C 1.7068884494 -0.1320151670 -0.2130809239
C 1.3252547193 -1.3316752582 0.5289021970
H -0.1827091230 0.8160534598 1.9691462197
H -2.3465430126 -0.0424108731 1.2188186112
H -1.1737967077 0.0146619798 -1.6074356680
H -1.6081516049 -1.4438214853 -0.6680398773
H -2.7582153488 1.8391407446 -0.1650585294
H -0.1239657774 2.4682209406 -0.2121793333
H -3.3834669763 -0.7374964305 -2.0007988384
H 2.8755277238 0.7769254419 -1.4149516918
20
-41.34382417
O 0.1846449759 -1.5062599376 0.5160894803
O -2.4169554892 -1.3857476277 -0.1783578108
O 0.4292071038 2.0682543304 0.3999581387
O -2.1779070570 2.1886982565 -0.7137681572
O 2.9416791840 0.5621737962 -0.4341957092
O 2.1992755101 -2.2883698702 -0.1416575243
C -0.4490677133 -0.2363504234 0.6449065202
C -1.6904765811 -0.1967189020 -0.2962840483
C 0.6353021575 0.7476426000 0.3120819278
C -2.5873530666 1.0362324956 -0.0333131206
C 1.7406541434 0.0643964802 -0.0461051997
C 1.4500845193 -1.3610500897 0.0773453125
H -0.7875066747 -0.1387007430 1.6841726808
H -1.3469841890 -0.1700531461 -1.3364607608
H -3.5806804240 0.7973715560 -0.4238604800
H -2.6646277245 1.2202378682 1.0469321848
H -2.7361920270 -1.4904250912 0.7288622327
H 1.2400600884 2.5471311273 0.1601796006
H -1.3425537289 2.5016426271 -0.3325228744
H 3.5409137255 -0.1780301858 -0.6147591642
20
-41.34372842
O -0.0720137498 -0.9138511750 1.2488727645
O -2.2430423847 1.9322725820 0.5344043367
O 0.8276561686 2.1383337477 -0.3872397225
O -1.4393564653 -1.0949150088 -1.2870967890
O 2.5744258487 -0.2804709207 -1.0777296199
O 1.3982315469 -2.4707554524 0.5318994003
C -0.3378339228 0.4584610103 0.9891206956
C -1.7914830972 0.6136969747 0.4529940957
C 0.7409771164 0.8760802100 0.0316484257
C -1.9111013001 0.2009864104 -1.0252340285
C 1.4970535458 -0.2050625846 -0.2515258649
C 0.9802877438 -1.3329407501 0.5078441971
H -0.2601951795 1.0058821460 1.9370521846
H -2.4065944326 -0.0620200328 1.0686171982
H -2.9603901269 0.3178769211 -1.3215681365
H -1.3095798606 0.8819575026 -1.6303891669
H -2.2922770676 2.2180897111 1.4569452036
H 1.5677967987 2.2373391562 -1.0080899916
H -2.0257360566 -1.7402652676 -0.8707091863
H 2.8811957661 -1.1993826884 -1.0962411050
20
-41.34345275
O -0.1893768969 -1.0273106423 0.5089989800
O -1.1474911701 0.4026100532 -1.5606263940
O 1.0647014521 2.3192985669 0.5002752769
O -3.0013938510 -0.9389942604 0.4441530811
O 3.0674007985 0.1548327390 -0.3875907117
O 1.5016547542 -2.3422342417 -0.2038657611
C -0.4117803368 0.3636958944 0.6908867488
C -1.4971276139 0.8792755597 -0.2803380301
C 0.9168780106 0.9979725739 0.3911352269
C -2.9057627701 0.4287273527 0.1439415431
C 1.7699018148 0.0318751829 -0.0013998093
C 1.0655043835 -1.2428272665 0.0661274778
H -0.7408742834 0.5316927302 1.7208154425
H -1.4549143962 1.9779542393 -0.2492466363
H -3.2023590674 0.9614746409 1.0501160922
H -3.6078249783 0.6912027421 -0.6628710261
H -1.7573361005 0.7692521713 -2.2150583563
H 1.9611016025 2.5810707815 0.2332118940
H -2.5069681152 -1.4411327358 -0.2177395481
H 3.4048002051 -0.7265120779 -0.6090071109
20
-41.34343395
O 0.1310957576 -1.4742366519 -0.0301968091
O -2.3852972373 -0.9334148681 -1.0162428680
O 0.4733192387 2.0059085439 0.7410960578
O -2.7850596212 1.1592321494 0.9657621713
O 3.0787698855 0.5488461014 0.1372634331
O 2.2210517499 -2.2325393364 -0.4296372845
C -0.4793476467 -0.2312597367 0.3060636927
C -1.5105232301 0.1362446337 -0.7886893936
C 0.6673788019 0.7268755998 0.4254287385
C -2.3365654795 1.3522589361 -0.3557301617
C 1.8095270052 0.0591749505 0.1518472732
C 1.4709869813 -1.3245865563 -0.1375814741
H -1.0296507610 -0.3498775814 1.2466949342
H -0.9668265181 0.3820006804 -1.7160707027
H -1.7133551130 2.2512827421 -0.4248805749
H -3.1808984884 1.4308364203 -1.0503181702
H -1.8775475827 -1.7557426950 -1.0606995780
H 1.3245196330 2.4727830981 0.7919847973
H -3.3810957171 1.8809902052 1.2009198715
H 3.6862998808 -0.1744520992 -0.0791805428
20
-41.34341315
O 0.1484309359 -1.5542609881 0.1088449077
O -2.5766648012 -1.0803255177 -0.6093322404
O 0.4316197009 1.9831055041 0.6812883263
O -2.2405956123 1.7380994141 0.7211688459
O 3.0121200991 0.5720094378 -0.0199062387
O 2.2206343154 -2.2674969914 -0.3745835554
C -0.5075638130 -0.3192115459 0.3769595700
C -1.5795850208 -0.1011698612 -0.7220124841
C 0.5998090362 0.6906584712 0.3970691775
C -2.2575669095 1.2747192517 -0.6176929123
C 1.7595161196 0.0645067319 0.0931063212
C 1.4798273649 -1.3540676895 -0.0965610992
H -1.0215026949 -0.4007029282 1.3425149712
H -1.0781398197 -0.1824225270 -1.6990858721
H -1.7351222130 1.9890223223 -1.2650840421
H -3.2807276408 1.1416525860 -0.9760787221
H -2.1652919918 -1.9553164088 -0.5998007955
H -0.5170415232 2.1428951059 0.9011766444
H -2.9645487072 2.3628079905 0.8544473677
H 2.9838280977 1.5232632340 0.1684322564
20
-41.34340367
O 0.1672832262 -1.5478687364 0.2258098619
O -2.2949541874 -1.3187212201 -0.8086087274
O 0.4610321034 2.0237840934 0.5566607721
O -2.1726770535 2.2299721770 0.0892585398
O 3.0113481230 0.5763814082 -0.1256079281
O 2.2263453225 -2.2828777881 -0.2782362022
C -0.4820974862 -0.3087123983 0.4842200669
C -1.6615803311 -0.1085633914 -0.5115494583
C 0.6177344206 0.7108921386 0.3718972270
C -2.6796418169 0.9151558331 0.0434790343
C 1.7691239958 0.0701752515 0.0689993846
C 1.4884225945 -1.3591255464 -0.0298445415
H -0.8800814270 -0.3571965115 1.5074133159
H -1.2619526869 0.2452228484 -1.4698132580
H -3.5800982547 0.8582489424 -0.5748181690
H -2.9466611167 0.6539578322 1.0711875678
H -2.5044478289 -1.7955686537 0.0056834924
H -0.5014933039 2.2574999496 0.5923526282
H -2.2029722304 2.6219770211 -0.7941103478
H 2.9775087955 1.5403736779 -0.0201506791
20
-41.34331044
O -0.0552437189 -0.9495191260 1.2248650516
O -2.2153427940 1.8656073549 0.8223354409
O 0.7539891503 2.0972217399 -0.4708682949
O -1.4393182997 -0.9544953198 -1.4100856809
O 2.6045835274 -0.2577596128 -1.0692287104
O 1.4842987855 -2.4624727545 0.5612225435
C -0.3476935851 0.4165130451 0.9638755760
C -1.8097544740 0.5664514299 0.4831444435
C 0.7125478794 0.8485522519 -0.0090938417
C -1.9627499493 0.2919234334 -1.0251082664
C 1.5154522599 -0.2072917058 -0.2562132352
C 1.0282262862 -1.3394833806 0.5146578302
H -0.2720409274 0.9803002981 1.9027014208
H -2.3863204151 -0.1826726028 1.0520200192
H -3.0253109705 0.3690820660 -1.2943050477
H -1.4064547981 1.0456223773 -1.5868794466
H -3.1051180324 2.0295490466 0.4816085026
H 1.5129035390 2.2082585681 -1.0673499184
H -1.9584302604 -1.6605379303 -1.0030799311
H 2.9518900820 -1.1622951067 -1.0589636572
20
-41.34328716
O -0.0867527245 -0.9428120623 1.2050747678
O -1.8963096215 2.0939010296 0.4428384374
O 0.8130419114 2.1276516488 -0.4331387756
O -1.7014085093 -1.2493900751 -1.0888662156
O 2.6064055279 -0.2859694160 -1.0552978322
O 1.4361551780 -2.4608971132 0.5157650447
C -0.3360112518 0.4322587884 0.9775445810
C -1.7564597615 0.6917104418 0.4284014426
C 0.7386681865 0.8769183172 0.0220659869
C -1.9571261816 0.1271011545 -0.9931343336
C 1.5183064689 -0.1909737864 -0.2518445139
C 0.9974633185 -1.3311196578 0.4927390151
H -0.2573021976 0.9605721713 1.9374790307
H -2.4676033843 0.2132847351 1.1182597417
H -2.9818893721 0.3565936624 -1.3196165154
H -1.2568067249 0.6080190014 -1.6812735140
H -2.7833693664 2.3412637763 0.1491777862
H 0.0281513393 2.6295387093 -0.1382855575
H -2.3163659673 -1.7357346215 -0.5238148132
H 2.9204440244 -1.2040589522 -1.0291318648
20
-41.34326158
O 0.0625038821 -1.1211202550 0.7265850349
O -1.2319132891 0.1749536893 -1.4344772487
O 0.9679960192 2.3110854596 0.3200883585
O -3.8590457508 0.2303702944 -0.3349792715
O 3.1011140255 0.2769302434 -0.5556071879
O 1.8177969415 -2.3351179050 -0.0145886410
C -0.2839142392 0.2562060390 0.8026039071
C -1.5067400838 0.5454233846 -0.1153044892
C 0.9424245658 0.9805597608 0.3324853803
C -2.7514977425 -0.1499315640 0.4470424559
C 1.8579663364 0.0643478807 -0.0473427803
C 1.3016664752 -1.2574118228 0.1959464899
H -0.5396512065 0.4991890409 1.8380182922
H -1.6650960609 1.6283397522 -0.1349341248
H -2.5946535672 -1.2374447831 0.4125110983
H -2.8879715040 0.1563018653 1.4917603132
H -1.3510978545 -0.7798479580 -1.5330518772
H 1.7978122358 2.6314727037 -0.0702605846
H -4.6531198516 -0.2011330012 0.0048971152
H 3.5112627936 -0.5826375526 -0.7350577078
20
-41.34321278
O 0.1588168621 -1.5719515749 0.1796849068
O -2.6370709891 -1.0699093238 -0.4740141039
O 0.4100490993 1.9810801713 0.6626101631
O -2.2801568308 1.7893906416 0.5999405926
O 3.0015521302 0.5746608871 -0.0989549349
O 2.2539829425 -2.2462036160 -0.3317807785
C -0.4992903225 -0.3313290241 0.4090785496
C -1.6037016580 -0.1505593324 -0.6720181241
C 0.6024566247 0.6957703894 0.3823481453
C -2.1304840368 1.2939858839 -0.7222960675
C 1.7539501143 0.0640518053 0.0607928006
C 1.4689433900 -1.3575216442 -0.0695996152
H -0.9802583476 -0.3824957138 1.3937320711
H -1.1713018434 -0.4074743324 -1.6441746462
H -1.4326434709 1.9200693268 -1.2898438629
H -3.0917770891 1.2688894349 -1.2436345955
H -3.0843597867 -0.8761551440 0.3631356163
H -0.5391736239 2.1241458837 0.8956076564
H -2.8405291896 2.5761902295 0.5840589731
H 3.6031576685 -0.1596078603 -0.3014555338
20
-41.34320129
O 0.2881960037 -1.4335562291 0.5238145392
O -2.3342121628 -1.1928075525 -0.2231415625
O 0.5933411444 2.1327968004 0.4017156035
O -3.5105232494 1.3215620882 -0.7586968291
O 3.0959266885 0.5784826151 -0.4050467138
O 2.2927862755 -2.2537965488 -0.1215175905
C -0.3142752121 -0.1516958634 0.6621327820
C -1.5402613789 -0.0476667488 -0.2951483155
C 0.7883890841 0.8134789654 0.3352839988
C -2.3394728072 1.2339910746 0.0107611260
C 1.8821153511 0.1067953100 -0.0178803135
C 1.5620842653 -1.3112496862 0.0987643402
H -0.6584897247 -0.0544969170 1.6980401188
H -1.1687276019 -0.0299643854 -1.3267708078
H -2.6772388169 1.2151436123 1.0504380281
H -1.6985647724 2.1101580575 -0.1361377123
H -2.8174995236 -1.2075872703 0.6149781404
H 1.4090278097 2.6041659456 0.1622809930
H -3.2833001772 1.3187748831 -1.6973197693
H 3.6804303808 -0.1761800021 -0.5739476643
20
-41.34318309
O 0.3005318821 -1.4359159301 0.5711591892
O -2.4983530610 -1.0169660897 0.2727141933
O 0.5904449675 2.1250833569 0.2989437397
O -3.4715533199 1.2198843830 -0.8622817833
O 3.0927865790 0.5495780733 -0.4556302166
O 2.3072443317 -2.2700247031 -0.0503441741
C -0.3080395052 -0.1513913494 0.6622009877
C -1.5575965178 -0.1146432973 -0.2459124736
C 0.7852634802 0.8045357830 0.2776605441
C -2.1763207870 1.2964532100 -0.3182477097
C 1.8819533998 0.0892962408 -0.0461245844
C 1.5705819473 -1.3242227690 0.1350813303
H -0.6402692609 -0.0133331359 1.6974096393
H -1.2524322470 -0.4494532412 -1.2519980888
H -2.2988104845 1.6895862007 0.6931805855
H -1.5364067253 1.9727603258 -0.8884861316
H -3.3789711529 -0.6237383517 0.1343557913
H 1.4107720948 2.5875271190 0.0571615522
H -3.4163980495 1.0446229119 -1.8111842771
H 3.6815327123 -0.2090201319 -0.5890845773
20
-41.34313844
O 0.1565655971 -1.0237227506 1.2379818105
O -2.1243348964 1.7333840484 0.5110436141
O 0.7375072075 2.0966619358 -0.4112560535
O -3.1194019888 -0.4214678745 -1.2632383095
O 2.7821374263 -0.1090165395 -1.0200285119
O 1.8073096060 -2.4128736690 0.5592182557
C -0.2275935326 0.3208802555 0.9962044475
C -1.6764806528 0.4161705246 0.4376731146
C 0.8123403479 0.8449389669 0.0490094944
C -1.7639621075 -0.1791919470 -0.9746684734
C 1.6918469487 -0.1443855248 -0.2102166090
C 1.2754974714 -1.3232494960 0.5391395684
H -0.2177621278 0.8627132226 1.9498375356
H -2.3341451383 -0.1651147607 1.0919538497
H -1.3328264063 0.5272011294 -1.6974324476
H -1.1888535306 -1.1156036109 -0.9965013355
H -1.5836627899 2.2934593833 -0.0679060751
H 1.4966684461 2.2950275825 -0.9839568930
H -3.1993224750 -0.7783237158 -2.1570431669
H 3.2230916462 -0.9714127783 -0.9832532038
20
-41.34309525
O 0.0359506183 -0.9653426610 1.3569351187
O -2.0081861524 1.8545418512 0.3582953745
O 0.6290468216 2.0119591454 -0.5661420706
O -1.3979910628 -0.0995698472 -1.7096985796
O 2.5230945296 -0.3212719185 -1.1347105027
O 1.5875338386 -2.4494231819 0.6547595862
C -0.3133531398 0.3730267753 1.0548212805
C -1.7984246065 0.4887287512 0.6439863860
C 0.6482128504 0.7967283199 -0.0245614934
C -2.1382578927 -0.4099543013 -0.5591330424
C 1.4847759913 -0.2373640327 -0.2659368616
C 1.0905291952 -1.3442567600 0.5896500221
H -0.1697455721 0.9804678035 1.9587353559
H -2.4045701170 0.1590193922 1.4976885347
H -1.8989378384 -1.4442170551 -0.3041116434
H -3.2162172171 -0.3385521141 -0.7603231439
H -2.9554414514 2.0361932164 0.2996918228
H -0.1743718185 2.4859295700 -0.2766349210
H -1.5762149825 0.8181819308 -1.9626407915
H 2.8897415830 -1.2180235318 -1.0808304007
20
-41.34307067
O 0.0630237144 -0.9476483273 1.3944144293
O -2.0750926460 1.7823597200 0.2363058207
O 0.6646172321 2.0489953886 -0.4928376410
O -1.5157471553 0.0432563746 -1.6938329459
O 2.5093126277 -0.3029945252 -1.1365540377
O 1.5868396088 -2.4403127430 0.6458168844
C -0.3064393961 0.3839822035 1.0825843083
C -1.7935459258 0.4637303102 0.6204888919
C 0.6643892079 0.8225037789 0.0209729657
C -2.0835696782 -0.5108991260 -0.5254918490
C 1.4843931055 -0.2186459170 -0.2504275533
C 1.0984581866 -1.3291431697 0.6034700787
H -0.2068027375 0.9934553686 1.9891343897
H -2.4200105286 0.2083878345 1.4820210490
H -1.6578792050 -1.4918045237 -0.2885131519
H -3.1706759192 -0.6104477533 -0.6365171733
H -2.0661732659 1.8031517906 -0.7366143741
H -0.1127946445 2.5439605722 -0.1705165955
H -1.6728024885 -0.5408631098 -2.4441962810
H 2.8931682809 -1.1918286490 -1.0698428478
20
-41.34306840
O -0.0970112134 -0.9627790644 1.0666291566
O -1.7487661852 2.1162269762 0.1222200785
O 0.9572119161 2.1645940239 -0.3572856638
O -2.4607864444 -1.3675894716 -0.6883058184
O 2.7780938511 -0.1975702083 -0.9106112836
O 1.4445748906 -2.4733675053 0.4478074017
C -0.3202402869 0.4301263182 0.9231434805
C -1.7167743873 0.7232312436 0.3276045485
C 0.8132597933 0.9036430519 0.0576692778
C -1.9672626005 -0.0820935763 -0.9635330113
C 1.6290361020 -0.1444767033 -0.1960739684
C 1.0602789438 -1.3293035204 0.4372090234
H -0.2673569860 0.8964218372 1.9162403930
H -2.4739912060 0.4132512473 1.0618972630
H -2.7473507953 0.4099013205 -1.5508205925
H -1.0513811850 -0.1279105599 -1.5685474034
H -2.6347789699 2.3869877061 -0.1522325675
H 0.1284517351 2.6563826379 -0.1963123537
H -1.8136391490 -1.8556124123 -0.1611421878
H 2.9757355205 0.6857012925 -1.2601174599
20
-41.34300625
O 0.1316683849 -0.9750243895 1.4128258998
O -2.0653464663 1.7329650015 0.3363955129
O 0.5878534598 2.0141168871 -0.5280926591
O -1.8264357879 0.1865822596 -1.7787397246
O 2.5015973329 -0.2867316993 -1.1796999171
O 1.7030235232 -2.4203716489 0.6668758978
C -0.2758187413 0.3454519409 1.1004575534
C -1.7628680465 0.3965504513 0.6451712868
C 0.6639528523 0.8022827177 0.0203927461
C -2.0391608491 -0.5095619261 -0.5752537866
C 1.5052939869 -0.2187521368 -0.2615396640
C 1.1716986779 -1.3311493744 0.6185184434
H -0.1830729648 0.9611116216 2.0033542583
H -2.3748858038 0.0620998027 1.4914372051
H -1.4423173141 -1.4237381180 -0.5081672984
H -3.0966961418 -0.7825007779 -0.5803599585
H -2.3557413087 1.7500135368 -0.5958853878
H -0.2078992361 2.4751988356 -0.1918547280
H -0.8823934890 0.2541202711 -1.9756079303
H 2.9368783014 -1.1498866343 -1.0951104029
20
-41.34297903
O 0.1920722644 -1.0454035016 1.2261585903
O -2.1782941806 1.5976914229 0.6408833985
O 0.7383766395 2.0901092140 -0.4097531556
O -3.1450271773 -0.2103963258 -1.3269658758
O 2.8058646632 -0.0724439821 -1.0200567386
O 1.8775864062 -2.3975442079 0.5600073100
C -0.2259375476 0.2892178220 0.9768745409
C -1.6766241710 0.3035641986 0.4520685073
C 0.8071860485 0.8383038732 0.0335938211
C -1.7719458777 -0.1307665443 -1.0145765490
C 1.7086395215 -0.1355531048 -0.2179176269
C 1.3198926594 -1.3206258710 0.5301750665
H -0.2303363256 0.8448121404 1.9227316267
H -2.2433763202 -0.4206488906 1.0591505845
H -1.2746609772 0.6151534892 -1.6471148508
H -1.2785445374 -1.1037971492 -1.1334235131
H -3.0236074305 1.6559034323 0.1714932825
H 1.5010301033 2.2917181301 -0.9778654132
H -3.2513363530 -0.4988802138 -2.2416563419
H 3.2670641910 -0.9238925804 -0.9786450808
20
-41.34291719
O 0.1210143612 -1.5188057320 0.0840489769
O -2.0647276310 -1.0657493082 -1.3335103826
O 0.4750976347 2.0092629187 0.6736227969
O -2.2512876299 1.9315469468 0.7144879520
O 3.0338832294 0.5416863323 0.0059975951
O 2.1813940488 -2.2763318876 -0.3786367589
C -0.5048982203 -0.2827380899 0.3972285565
C -1.6047985600 0.0633216067 -0.6554038398
C 0.6241632920 0.7074136862 0.4185110247
C -2.7652333601 0.8069329350 0.0312970346
C 1.7710752490 0.0597842912 0.1147345552
C 1.4582543836 -1.3499196113 -0.0993620781
H -0.9692311081 -0.3914974695 1.3860437202
H -1.1695048802 0.7084262136 -1.4273529161
H -3.4805825497 1.1048442023 -0.7420589314
H -3.2630483907 0.1248501442 0.7334341196
H -2.2418382602 -1.7810167485 -0.7071592387
H -0.4782342750 2.2201792470 0.7855291324
H -2.9826852996 2.4656801870 1.0502953756
H 3.0198855641 1.4979677870 0.1687701166
20
-41.34290075
O 0.2765411250 -1.4141022088 0.6081742163
O -2.4217865521 -1.1754999793 0.1382192952
O 0.5818319970 2.1401377593 0.2900527283
O -3.2740037578 1.4341352098 -1.0832363696
O 3.0570932532 0.5502273551 -0.4931537792
O 2.2601377580 -2.2721300160 -0.0480255195
C -0.3216627063 -0.1227625884 0.7049622639
C -1.5835868957 -0.1069686899 -0.2015299747
C 0.7696634775 0.8197202377 0.2909807080
C -2.3807644536 1.1981500819 -0.0277910913
C 1.8568506617 0.0942391029 -0.0491296576
C 1.5442231796 -1.3135662103 0.1475032289
H -0.6393359108 0.0295368808 1.7422340502
H -1.2489761416 -0.2026237220 -1.2482490737
H -2.9995048011 1.0989367286 0.8661491183
H -1.6895017803 2.0381658188 0.0956438138
H -1.9227197301 -2.0036652155 0.1028693249
H 1.3916699608 2.5955971603 0.0035609250
H -2.7789187233 1.5757949741 -1.9010357733
H 3.6444610545 -0.2073775085 -0.6357756224
20
-41.34289871
O 0.1595525889 -1.4517106561 -0.0068048440
O -2.3183080952 -0.9412864676 -0.9506884301
O 0.5203835542 2.0365873233 0.7278898103
O -3.0830039837 1.0186769966 0.8488336564
O 3.1165448454 0.5571752104 0.1237691228
O 2.2466626235 -2.2201292858 -0.4052734905
C -0.4452966999 -0.2050501877 0.3168021860
C -1.4811391632 0.1781694978 -0.7648057088
C 0.7075551791 0.7520599557 0.4208062776
C -2.3277086375 1.3721411745 -0.2803403701
C 1.8443947138 0.0779280673 0.1488178899
C 1.4948280380 -1.3100267777 -0.1233379028
H -0.9816865904 -0.3208210840 1.2663247139
H -0.9467888114 0.4352458526 -1.6871311615
H -1.6899125938 2.2054748147 0.0122125037
H -2.9883009047 1.6901822215 -1.0994094414
H -2.6963630479 -0.9254479723 -1.8386448220
H 1.3741671131 2.4995003537 0.7683980828
H -3.5050227095 0.1651120681 0.6626898714
H 3.7166344373 -0.1750707837 -0.0842575780
20
-41.34279715
O 0.1825093780 -1.0547048483 1.2368093217
O -1.9655841969 1.7753194019 0.3232116809
O 0.7191681942 2.0648190131 -0.4632209364
O -3.1668877612 -0.3231373826 -1.2760336210
O 2.7825661518 -0.1261529760 -1.0391920860
O 1.8623889313 -2.4051467568 0.5573852107
C -0.2084343660 0.2880580350 1.0117989856
C -1.6598642449 0.4055903488 0.4816282660
C 0.7961089495 0.8294516955 0.0279333732
C -1.8223570927 -0.2818435891 -0.8831466847
C 1.6978926260 -0.1448767386 -0.2266006770
C 1.3099121066 -1.3261372592 0.5324826488
H -0.1439363173 0.8204235614 1.9707393525
H -2.3380267648 -0.0821983616 1.1901806020
H -1.2113795681 0.2383481341 -1.6316984354
H -1.4883254552 -1.3182277929 -0.8044143147
H -2.3037897292 2.1456892739 1.1489427465
H -0.1700901474 2.4348486553 -0.2809040956
H -3.4867727474 0.5863441439 -1.3647458158
H 3.2182565964 -0.9918782713 -0.9854030858
20
-41.34259812
O -0.1299920694 -0.8961896284 1.1030149776
O -1.7460991278 2.0681309330 -0.2922057216
O 1.0347806135 2.2373867246 -0.1554977372
O -2.5023772230 -1.4239037984 -0.4793331953
O 2.7391602928 -0.1889547225 -0.9254318242
O 1.3340677933 -2.4566116136 0.3744476925
C -0.3226465265 0.5018440363 0.9358515240
C -1.6943625757 0.7770565338 0.2353887670
C 0.8592547482 0.9506505986 0.1250005516
C -1.9487124422 -0.2122263081 -0.9165730481
C 1.5964123749 -0.1378489251 -0.1895080644
C 0.9741787603 -1.2994573988 0.4210399577
H -0.3256253893 0.9696054069 1.9270717685
H -2.4861016219 0.6151423414 0.9825779209
H -2.6882219459 0.2400575755 -1.5809414436
H -1.0239176296 -0.3757464079 -1.4862892374
H -1.6313868011 2.7254906596 0.4079962289
H 1.8036233044 2.3626617054 -0.7352330316
H -1.8833234030 -1.8611582387 0.1223523794
H 3.0401879532 -1.1089581345 -0.9682732738
20
-41.34253094
O 0.0918455659 -1.4888990299 -0.0549651515
O -2.1513751673 -0.9531810804 -1.3767544493
O 0.4256203204 1.9895113704 0.7156340243
O -2.3778895722 1.6889608885 1.0415105441
O 3.0382350593 0.5319229705 0.1633074953
O 2.1848734040 -2.2498770842 -0.4283119989
C -0.5219887245 -0.2597788771 0.3182056458
C -1.5822010179 0.1589032005 -0.7427355175
C 0.6264767426 0.7019848116 0.4353101089
C -2.7468252051 0.9185772047 -0.0665149899
C 1.7720725465 0.0375831648 0.1721477911
C 1.4357459850 -1.3435921742 -0.1335265470
H -1.0297104461 -0.4062346869 1.2792818144
H -1.0842892587 0.7976338066 -1.4907940230
H -3.2586828355 1.5212248715 -0.8262756269
H -3.4481785590 0.1668578446 0.3051146163
H -1.4701565231 -1.6240615498 -1.5285791309
H 1.2754317735 2.4565526298 0.7818083947
H -1.7482912156 2.3734288694 0.7733564388
H 3.6516566273 -0.1874515040 -0.0490874202
20
-41.34251000
O -0.1852698300 -1.0352185482 0.4644208325
O -1.3124086550 0.4289894439 -1.6111254647
O 1.0713771114 2.3124149350 0.5011565224
O -2.9988355962 -0.9266907616 0.4637695479
O 3.0968933354 0.1475255521 -0.3337340776
O 1.5306528542 -2.3506261607 -0.1923113224
C -0.4077358567 0.3544569818 0.6608747859
C -1.5110689972 0.8870594758 -0.2977691650
C 0.9264143480 0.9888067732 0.3924463262
C -2.9108790160 0.4372661913 0.1554559210
C 1.7905901079 0.0230650716 0.0206977590
C 1.0831247812 -1.2531848537 0.0673712318
H -0.7437589171 0.5078138541 1.6913201711
H -1.4708773084 1.9834886412 -0.2486950041
H -3.1888846301 0.9713397891 1.0661414966
H -3.6130152018 0.7020425781 -0.6473020723
H -0.5825172156 0.9030702011 -2.0281954557
H 1.9865292221 2.5705277701 0.3034553746
H -2.6536936606 -1.4345463096 -0.2821186217
H 3.4482344014 -0.7355485873 -0.5244674399
20
-41.34249406
O 0.1577575225 -1.3450545318 0.9449647427
O -2.7419932827 -0.7776749120 0.8853109294
O 0.4925027659 2.1050595032 0.0671631455
O -1.5610951503 1.4151369943 -1.6830399088
O 2.7796526162 0.3005767731 -0.8497988414
O 2.0091003623 -2.3731084261 0.1533993023
C -0.4241150645 -0.0479665473 0.8572459859
C -1.7720181774 -0.1656157201 0.0887392351
C 0.6248039434 0.7848671549 0.1781766248
C -2.2475465162 1.1816707046 -0.4754378097
C 1.6347571794 -0.0301085398 -0.1935006232
C 1.3328088226 -1.3728413498 0.2789846255
H -0.6259082760 0.3020897021 1.8762609252
H -1.6101222636 -0.8437972263 -0.7567559718
H -3.3276003665 1.0939261406 -0.6541022330
H -2.0585757409 1.9873486216 0.2451262083
H -2.9489613339 -0.2160195029 1.6462147492
H 1.2424101582 2.4743880762 -0.4272191050
H -1.8661615409 2.2502572582 -2.0606470001
H 3.3081908931 -0.5031885476 -0.9670538442
20
-41.34246813
O 0.1421270660 -1.2907440000 1.0231875685
O -2.7943464858 -0.4809672312 1.0888074992
O 0.5175970204 2.1046524980 -0.0326094213
O -1.4272359130 1.1458090285 -1.8082191262
O 2.7436402320 0.2128651159 -0.9196616168
O 1.9501295627 -2.3937302098 0.2324000005
C -0.4180041445 0.0122077294 0.8885517085
C -1.7999603526 -0.1163757815 0.1788135547
C 0.6259257483 0.7879259969 0.1379279985
C -2.1802209439 1.1393178241 -0.6174191158
C 1.6108996574 -0.0632214608 -0.2184746817
C 1.2971699789 -1.3746095946 0.3273885653
H -0.5762321248 0.4162483086 1.8951775803
H -1.7210655244 -0.9503071707 -0.5276924567
H -3.2539688349 1.0690471756 -0.8358484876
H -1.9843999407 2.0418912662 -0.0246244616
H -2.9589956249 0.2456642816 1.7072375253
H 1.2678009747 2.4340919654 -0.5539524378
H -1.6935505308 1.9050111261 -2.3428800125
H 3.2508830784 -0.6071859388 -1.0158487839
20
-41.34241369
O -0.0464219502 -0.9501266809 1.2570659470
O -2.3842331979 1.7646472244 0.7527748076
O 0.7682627551 2.1157340051 -0.4007818300
O -1.3074448744 -0.8820697651 -1.4182225247
O 2.5746510504 -0.2618017932 -1.0794084112
O 1.4645710900 -2.4698320110 0.5414878019
C -0.3539591975 0.4114776352 0.9871473978
C -1.8180910224 0.5205517744 0.4639993707
C 0.7132708912 0.8536434142 0.0279147389
C -1.9160571598 0.3361217358 -1.0542363428
C 1.4972031448 -0.2075568215 -0.2507795214
C 1.0096420324 -1.3457606034 0.5150656234
H -0.2903368641 0.9675023384 1.9308871415
H -2.3618382228 -0.3012112176 0.9517853722
H -2.9804119475 0.3464019766 -1.3171763045
H -1.4290800541 1.1910771300 -1.5394700372
H -2.5196603678 1.8590199846 1.7054331389
H 1.5185423995 2.2303436892 -1.0070333024
H -1.4846486103 -1.0496172485 -2.3528408234
H 2.9157512613 -1.1689106406 -1.0740123320
20
-41.34240775
O 0.0542594897 -0.9893665646 1.3548620377
O -2.0384623076 1.8104603893 0.4280846347
O 0.5747225856 1.9948466894 -0.5717875136
O -1.4311440774 0.1064013871 -1.7024507388
O 2.5378093522 -0.2923341896 -1.1279042139
O 1.6468389130 -2.4357406381 0.6611340489
C -0.3214446790 0.3414715386 1.0523869595
C -1.8061230729 0.4393414361 0.6405818247
C 0.6288209485 0.7873091532 -0.0288684030
C -2.1197304340 -0.4179723887 -0.5916941340
C 1.4947235857 -0.2271340940 -0.2591270508
C 1.1261936551 -1.3401935617 0.5963069166
H -0.1909630000 0.9553369907 1.9535565785
H -2.4124444653 0.0617960739 1.4779127646
H -1.8152944896 -1.4496421484 -0.3745175429
H -3.2048394769 -0.4006908955 -0.7657588345
H -2.8920735000 1.9300827744 -0.0102262972
H -0.2885846889 2.4032671172 -0.3546695360
H -1.5912665724 -0.4452537851 -2.4770621676
H 2.9482157190 -1.1672412611 -1.0388030963
20
-41.34236993
O 0.0709336010 -0.9550183460 1.3975706574
O -2.0730203170 1.7698469284 0.2378797945
O 0.6724312886 2.0406604872 -0.4904873320
O -1.4930832975 0.0363365945 -1.6922530018
O 2.4985494789 -0.2994895916 -1.1420160641
O 1.5624009269 -2.4644347365 0.6594877746
C -0.3083998813 0.3750727873 1.0949947716
C -1.7925309658 0.4500012787 0.6221414027
C 0.6595917024 0.8129983156 0.0384931568
C -2.0670334283 -0.5230546029 -0.5287373057
C 1.4811664695 -0.2206663341 -0.2495380469
C 1.1066355430 -1.3465612651 0.5985121200
H -0.2168180856 0.9802177427 2.0054167094
H -2.4257497649 0.1899350273 1.4771402611
H -1.6361480370 -1.5011783628 -0.2901762790
H -3.1523278102 -0.6298303583 -0.6497694336
H -2.0779715904 1.7878026199 -0.7349701789
H -0.1028506144 2.5423524961 -0.1784281203
H -1.6350849433 -0.5530759520 -2.4415756060
H 2.5618918481 0.5423912498 -1.6196790816
20
-41.34226278
O 0.1807175326 -1.4613372976 0.6677737602
O -2.5612871919 -1.1527669597 0.5707153718
O 0.4349508306 2.0803317520 0.1501144773
O -2.0101529093 1.9162715404 -1.2908006988
O 2.9097281611 0.4785581120 -0.5861157956
O 2.1674388747 -2.3208433716 0.0208510127
C -0.4343195833 -0.1761388048 0.7125695753
C -1.7462529574 -0.2242403502 -0.1022235223
C 0.6308731052 0.7563152301 0.2124675055
C -2.4466912689 1.1526050081 -0.1996610968
C 1.7223242657 0.0322527416 -0.1045004551
C 1.4309995440 -1.3702307630 0.1769385786
H -0.7078708500 0.0240001017 1.7558281224
H -1.5067272887 -0.5703719996 -1.1187917117
H -3.5119372068 0.9698116563 -0.3672703750
H -2.3330052474 1.6940129734 0.7452128130
H -3.2941843716 -1.4171728527 -0.0002829334
H 1.2587842368 2.5219788764 -0.1167608623
H -1.1614074622 2.3237365270 -1.0639156473
H 3.5020318369 -0.2799264411 -0.7027851926
20
-41.34223303
O 0.2910688742 -1.4145117084 0.6190822825
O -2.4949155040 -0.9742575613 0.4211380103
O 0.6105248646 2.1349622549 0.2415665498
O -3.3906152894 1.1328850550 -1.0352017056
O 3.0810679925 0.5142717646 -0.5149793775
O 2.2783525884 -2.2843916163 -0.0158558839
C -0.3040945646 -0.1225877590 0.6848672324
C -1.5737979387 -0.1095550299 -0.1901887099
C 0.7894570452 0.8116008603 0.2508208231
C -2.1784009285 1.2947551862 -0.3268731310
C 1.8736557080 0.0775255080 -0.0718027972
C 1.5530371907 -1.3274079775 0.1554159386
H -0.6143119604 0.0482832742 1.7223306125
H -1.3114107665 -0.4880533163 -1.1913770814
H -2.3630458250 1.7042369543 0.6735372968
H -1.4927654869 1.9511712929 -0.8693025354
H -3.3517874027 -0.8278805113 -0.0100011710
H 1.4312635916 2.5794714648 -0.0311219371
H -3.8219115939 1.9913269592 -1.1252859059
H 3.6585584899 -0.2542230853 -0.6417086024
20
-41.34223215
O 0.0528300989 -0.9816507102 1.3614279736
O -2.0680669166 1.8220967816 0.3358781287
O 0.5989198285 1.9997322866 -0.5669059047
O -1.4128473340 -0.0210693040 -1.7253167966
O 2.5255812094 -0.3135115001 -1.1384898743
O 1.6146744362 -2.4515941685 0.6516867276
C -0.3071516868 0.3555015529 1.0644666992
C -1.7979709036 0.4719089763 0.6493417639
C 0.6418410940 0.7854957285 -0.0235297347
C -2.1190956576 -0.4014731821 -0.5765729158
C 1.4899698372 -0.2389755552 -0.2656592966
C 1.1093082352 -1.3496927984 0.5910866417
H -0.1521331288 0.9562048743 1.9713304122
H -2.4104830743 0.1104498964 1.4808921922
H -1.8349563892 -1.4329951202 -0.3584756413
H -3.2014219534 -0.3589835106 -0.7520895731
H -2.4481809148 2.2803984264 1.0951254420
H -0.2604399231 2.4176901300 -0.3553656128
H -1.6916498740 0.8713665861 -1.9764209975
H 2.9024585958 -1.2059219783 -1.0837257180
20
-41.34217506
O 0.1790127031 -1.0409888335 1.2453810138
O -1.9159104826 1.7824794698 0.3569114612
O 0.7323520793 2.0690266695 -0.4683517128
O -3.1668394362 -0.2807894126 -1.3016580838
O 2.7777975977 -0.1333611079 -1.0406823068
O 1.8567016322 -2.3983993537 0.5741218021
C -0.2119684642 0.2994047986 1.0082123972
C -1.6609614859 0.4000425794 0.4900029754
C 0.7960819774 0.8350986386 0.0246470618
C -1.8389459358 -0.3525555477 -0.8434026569
C 1.6932104071 -0.1445623720 -0.2267597175
C 1.3041039664 -1.3195859749 0.5405663231
H -0.1593572185 0.8477922537 1.9583552017
H -2.3285188624 -0.0513700629 1.2347472918
H -1.1398920642 0.0390434368 -1.5902781199
H -1.6205209653 -1.4092081857 -0.6732993536
H -2.8652011865 1.9221610230 0.2424636680
H -0.1154676284 2.4821401415 -0.2085693727
H -3.3057212884 0.5636918434 -1.7508392857
H 3.2117404947 -0.9995504319 -0.9806699913
20
-41.34216903
O -0.0663348543 -1.2245183802 0.2876121232
O -1.1610555015 0.2007053025 -1.8130382586
O 0.9029733799 2.2280015073 0.6007766401
O -3.2342774295 0.4583799539 1.1476041795
O 3.1242034377 0.3134199280 -0.1883518927
O 1.8204168561 -2.3129668513 -0.3031223062
C -0.4494223456 0.1247097857 0.5256996324
C -1.5337101061 0.5361316895 -0.5110841887
C 0.8242956888 0.9111187272 0.4027150573
C -2.8747529719 -0.0890283587 -0.1005136904
C 1.8144831457 0.0602333965 0.0513070917
C 1.2502855949 -1.2788962698 -0.0226080344
H -0.8981639061 0.1919554246 1.5239372398
H -1.6368403236 1.6257583602 -0.4973962249
H -3.6179921405 0.1507541710 -0.8707332601
H -2.7569524910 -1.1792008022 -0.0347967661
H -1.0737003067 -0.7605282441 -1.8831828921
H 0.0585177542 2.5955075697 0.9056794936
H -4.0887269294 0.0995245923 1.4181819823
H 3.5589781983 -0.5238307550 -0.4166751530
20
-41.34213533
O -0.0620165479 -1.2204062609 0.3020208508
O -1.1495349607 0.1814258009 -1.8069471511
O 0.9231635851 2.2302137260 0.6076994673
O -3.3325607490 0.4118444479 1.1281936318
O 3.1276693289 0.3097884488 -0.1979769239
O 1.8174185846 -2.3132422710 -0.3042567485
C -0.4422031511 0.1305748520 0.5362301961
C -1.5238365491 0.5341557856 -0.5086554258
C 0.8351154699 0.9123633789 0.4121634394
C -2.8687299550 -0.1001570351 -0.0946414117
C 1.8197546290 0.0595340038 0.0510019872
C 1.2511059700 -1.2785650114 -0.0191563524
H -0.8950197823 0.1937794247 1.5336618189
H -1.6147215231 1.6259199487 -0.5183694155
H -3.5930731913 0.0522591463 -0.9023282913
H -2.7229797806 -1.1736239871 0.0553271368
H -1.0757067148 -0.7811203118 -1.8684717808
H 0.0964897455 2.5994620059 0.9549123743
H -3.7048053655 1.2932159491 0.9916378592
H 3.5587365334 -0.5277522248 -0.4322495939
20
-41.34210627
O 0.0614136952 -0.9817262054 1.3650697054
O -2.0356140721 1.8084570859 0.3887762005
O 0.6210025275 1.9986891354 -0.5619086995
O -1.4074165058 -0.0144913037 -1.7288547507
O 2.5128571871 -0.3139393062 -1.1474732303
O 1.5956727769 -2.4679558292 0.6736643586
C -0.3126869046 0.3503562597 1.0687707350
C -1.7975727556 0.4414735522 0.6490208094
C 0.6397649040 0.7818077842 -0.0074980871
C -2.1015113300 -0.4311910935 -0.5829253395
C 1.4846835660 -0.2391669512 -0.2687970939
C 1.1177888031 -1.3620172379 0.5871525716
H -0.1842400774 0.9573322320 1.9754270083
H -2.4016368377 0.0771883363 1.4889963184
H -1.7846750853 -1.4555403319 -0.3778051602
H -3.1851070780 -0.4279374922 -0.7638770914
H -2.9863971875 1.9787756386 0.3693879759
H -0.1809988615 2.4736190535 -0.2766865585
H -1.6617426458 0.8983271797 -1.9317505952
H 2.5417860515 0.5040678525 -1.6679064874
20
-41.34208971
O -0.1812218844 -0.9437141480 0.6851210271
O -1.2968252637 0.6843590868 -1.4572820193
O 1.2373482707 2.3458541390 0.3117775487
O -2.8826693931 -1.1097320752 -0.1665886827
O 3.0247849786 0.0575003937 -0.5306377100
O 1.4225075567 -2.3559639011 -0.0367867691
C -0.3573740081 0.4657633610 0.7827224597
C -1.5560165368 0.9224440121 -0.1047628136
C 0.9573708752 1.0423846521 0.3289638363
C -2.8536517991 0.2065607924 0.3242314875
C 1.7597775196 0.0210587545 -0.0475832629
C 1.0415925893 -1.2238855585 0.1728798392
H -0.5768518791 0.7061691706 1.8297471763
H -1.6708104638 2.0041954000 0.0232001717
H -2.9640129885 0.2370327888 1.4132250146
H -3.7049714094 0.7106417345 -0.1391515538
H -1.6893858967 -0.1764102663 -1.6844751265
H 0.4832191490 2.8859114723 0.5934212278
H -2.1899485867 -1.6264102378 0.2708580369
H 3.3125772863 -0.8531835298 -0.7033032438
20
-41.34207704
O 0.0610066804 -0.9938317138 1.3594591974
O -2.0355321470 1.8001886804 0.4207473949
O 0.5891548462 1.9893238057 -0.5659469804
O -1.4036960439 0.0881390510 -1.6989566856
O 2.5244132651 -0.2885904244 -1.1347974991
O 1.6174993308 -2.4615003758 0.6743266474
C -0.3226072251 0.3359437048 1.0660800266
C -1.8043690688 0.4297796813 0.6409649792
C 0.6267578611 0.7799357271 -0.0082626817
C -2.1032416090 -0.4317666571 -0.5923339122
C 1.4905744586 -0.2297102334 -0.2577704044
C 1.1322157995 -1.3573982340 0.5919757995
H -0.2013074593 0.9449504689 1.9719188464
H -2.4181782598 0.0532989556 1.4727357005
H -1.7986969424 -1.4617510359 -0.3681383814
H -3.1861430970 -0.4166338584 -0.7787438799
H -2.9033258806 1.9202550885 0.0114917862
H -0.2714459611 2.4056710413 -0.3620021404
H -1.5588706661 -0.4682057575 -2.4713636021
H 2.5493995327 0.5388486527 -1.6403721560
20
-41.34199250
O -0.0294675921 -0.9855503451 1.2308809987
O -2.3477025565 1.6648014370 1.0087636214
O 0.7068291626 2.0821720802 -0.4620509728
O -1.3338624994 -0.7430431208 -1.5213055736
O 2.6057883837 -0.2333476423 -1.0695005122
O 1.5448607415 -2.4602836897 0.5590015939
C -0.3632408811 0.3695079355 0.9620532327
C -1.8311144315 0.4713609097 0.4820697656
C 0.6904930289 0.8296343081 -0.0044236431
C -1.9649013779 0.4259159659 -1.0472119448
C 1.5164152300 -0.2061615564 -0.2549468054
C 1.0545024027 -1.3512672857 0.5155126716
H -0.3117440719 0.9351961097 1.9014293676
H -2.3388337176 -0.4068439609 0.9091174145
H -3.0336321861 0.4196229386 -1.3009979141
H -1.5049338635 1.3285477106 -1.4693646289
H -3.2819703521 1.7474360688 0.7743345452
H 1.4731462830 2.2133410822 -1.0450553541
H -1.4829835658 -0.8152113754 -2.4731531875
H 2.9817812032 -1.1262227915 -1.0433108564
20
-41.34197000
O -0.0773350435 -0.9521048431 1.2113928521
O -1.9622607955 2.0811172892 0.3930791561
O 0.7976443393 2.1211780115 -0.4372356664
O -1.6789046422 -1.2215926902 -1.1151165378
O 2.6038979488 -0.2837501997 -1.0589231691
O 1.4459687411 -2.4652650771 0.5127743740
C -0.3308557361 0.4239512663 0.9889606113
C -1.7585881169 0.6885449202 0.4391029906
C 0.7347804615 0.8707635622 0.0244616955
C -1.9462261913 0.1494104235 -0.9926221226
C 1.5195398715 -0.1931776632 -0.2505571535
C 1.0054496185 -1.3360116229 0.4949099465
H -0.2334694211 0.9410866862 1.9536286675
H -2.4711125120 0.1884127252 1.1059508423
H -2.9685704675 0.3913477274 -1.3104624757
H -1.2498882058 0.6545451267 -1.6658982432
H -2.3160366912 2.4024989196 1.2330808733
H -0.0313091509 2.5943683199 -0.2251700114
H -2.3259207809 -1.7269968498 -0.6053610207
H 2.9206892628 -1.2009537180 -1.0360722249
20
-41.34195447
O 0.0032387575 -1.0258403989 1.2182701094
O -2.4418209008 1.4497176083 1.1820959608
O 0.6525688283 2.0586586854 -0.4777660806
O -1.2992873801 -0.4965839789 -1.6679229395
O 2.6259087287 -0.1926569561 -1.0685763395
O 1.6258795841 -2.4525094100 0.5578427098
C -0.3688384754 0.3204874123 0.9517388020
C -1.8465004294 0.3825834305 0.4906971691
C 0.6701417010 0.8076154331 -0.0172687263
C -2.0002848573 0.5466806207 -1.0282410637
C 1.5322930601 -0.2008273287 -0.2590643036
C 1.1033938904 -1.3580722871 0.5101366917
H -0.3242863483 0.8853857697 1.8923005794
H -2.2863181588 -0.5805211441 0.7904214903
H -3.0701182732 0.5018403259 -1.2734333156
H -1.6091938487 1.5300006987 -1.3181663036
H -3.3866287888 1.4831950277 0.9802105199
H 1.4131395622 2.2068853337 -1.0643220968
H -1.4405732407 -0.4290476280 -2.6213682635
H 3.0290580540 -1.0735344310 -1.0431078110
20
-41.34190984
O 0.1429029426 -1.2933681693 1.0000879176
O -2.7113605315 -0.4107138986 1.2106266507
O 0.5062309363 2.0957787555 -0.0906048211
O -1.5172465942 1.1258294393 -1.8267382190
O 2.7673084182 0.2229489205 -0.9012240731
O 1.9784028005 -2.3828471393 0.2568217286
C -0.4176160028 0.0092079719 0.8636938859
C -1.8007130507 -0.1201744191 0.1814569807
C 0.6246017846 0.7849803191 0.1111753443
C -2.2052670534 1.1399817885 -0.5972576325
C 1.6259537721 -0.0588749638 -0.2159838027
C 1.3147946182 -1.3689387075 0.3333727643
H -0.5938637949 0.4139831663 1.8671982179
H -1.7284748399 -0.9487287613 -0.5380218600
H -3.2908702255 1.1008611674 -0.7613170380
H -1.9661668037 2.0341590915 -0.0117661279
H -3.5284129870 -0.7664977140 0.8372379312
H 1.2711709507 2.4235459287 -0.5921365570
H -1.7382676557 1.9278618404 -2.3176169687
H 3.2896230089 -0.5902485393 -0.9725636785
20
-41.34186814
O 0.1460578650 -1.5250031787 0.2120761437
O -2.3017141319 -1.2882375247 -0.7820302965
O 0.4300932143 2.0225882287 0.5863522198
O -2.2963778450 2.1978178722 0.2094837778
O 3.0133753308 0.5930180908 -0.1046714260
O 2.2178872953 -2.2638296922 -0.2983163435
C -0.4856339167 -0.2728643039 0.4777107232
C -1.6400755890 -0.0748362196 -0.5455823160
C 0.6338084585 0.7261256830 0.3860301203
C -2.7256167147 0.8914334789 -0.0336384238
C 1.7724381561 0.0650149933 0.0778164043
C 1.4665945606 -1.3493428230 -0.0337804743
H -0.9113876997 -0.3153728190 1.4865414563
H -1.2028633274 0.3060731068 -1.4844865754
H -3.5428149011 0.8603576021 -0.7661383036
H -3.1073526108 0.5092338023 0.9160290734
H -1.6500438564 -2.0009455299 -0.8533292605
H 1.2658880549 2.5137057349 0.5148171402
H -2.0189810072 2.6119757612 -0.6180673171
H 3.6312539460 -0.1274817388 -0.2993427871
20
-41.34183215
O 0.0993866875 -1.1780765608 1.1289202656
O -2.7034817328 0.3569811333 1.4244617055
O 0.5516898570 2.0707915511 -0.3003267359
O -1.3105941432 0.4897792815 -1.9225777182
O 2.6980721663 0.0336397490 -1.0121153717
O 1.8504191782 -2.4173597779 0.4183894218
C -0.4025640287 0.1366425952 0.9098411296
C -1.8481792445 0.0426552142 0.3554314589
C 0.6284675971 0.7825432406 0.0293751736
C -2.0970907769 0.9581600337 -0.8507903844
C 1.5801647628 -0.1315446688 -0.2533145700
C 1.2374570048 -1.3691846603 0.4262071586
H -0.4765110727 0.6437682608 1.8800100574
H -1.9855013159 -0.9981103524 0.0273053614
H -3.1650429993 0.9046324963 -1.1019727749
H -1.8431666829 1.9906945705 -0.5853906683
H -3.6158402335 0.1393153377 1.1913172599
H 1.3154353902 2.3172454034 -0.8482171357
H -1.4794545517 1.0408155837 -2.6980375676
H 3.1775489760 -0.8080265539 -1.0359311605
20
-41.34167523
O -0.0806992111 -0.9504923162 1.2149428495
O -1.9223329275 2.0667056971 0.4679201060
O 0.8108469638 2.1349855731 -0.4015665861
O -1.7404660517 -1.2408195725 -1.0397248438
O 2.6035818684 -0.2785621017 -1.0500574695
O 1.4446787055 -2.4597440092 0.5057918907
C -0.3439114386 0.4199529575 0.9815442733
C -1.7557918887 0.6696958164 0.4046391916
C 0.7388402427 0.8790885053 0.0425790287
C -1.9147827815 0.1566523746 -1.0361957994
C 1.5166446613 -0.1860590808 -0.2436407116
C 0.9965384697 -1.3327998282 0.4959380904
H -0.2935750417 0.9473692749 1.9434300105
H -2.4706762760 0.1385907972 1.0467655475
H -2.9232075534 0.4218933106 -1.3845784054
H -1.1764483267 0.6484733917 -1.6841502924
H -2.8286477088 2.3039032502 0.2303102875
H 0.0311291790 2.6360322113 -0.0940381988
H -1.8935655952 -1.5778734819 -1.9315992365
H 2.9319728885 -1.1912232231 -1.0059285262
20
-41.34160473
O 0.1698079769 -1.5765828484 0.1714315091
O -2.6406976737 -1.0817890937 -0.4719530632
O 0.4251958372 1.9765977158 0.6505424447
O -2.2634939972 1.7889279736 0.5975159670
O 3.0029886895 0.5773997248 -0.0866177488
O 2.2411719365 -2.2777604054 -0.3372357833
C -0.4987335544 -0.3431757033 0.4050287392
C -1.6067328405 -0.1635298406 -0.6722056406
C 0.5993456237 0.6797677285 0.3768235791
C -2.1336293629 1.2818526671 -0.7224926108
C 1.7587086259 0.0608859023 0.0635544940
C 1.4890571995 -1.3685105452 -0.0758321389
H -0.9775314008 -0.4000414501 1.3909702451
H -1.1771413393 -0.4216390316 -1.6453023505
H -1.4441622155 1.9041087770 -1.3045703565
H -3.1016895901 1.2538910052 -1.2304066730
H -3.0742942570 -0.9002586326 0.3749810041
H -0.5205222197 2.1328134613 0.8820559987
H -2.8453621012 2.5599962831 0.5876233445
H 2.9701705383 1.5324574093 0.0812102467
20
-41.34155925
O 0.1581724724 -1.5623290695 0.1330590336
O -2.5598506460 -1.1172164259 -0.6515690599
O 0.4170550026 1.9829556378 0.7057824283
O -2.3143005975 1.7914472612 0.6983834640
O 3.0017836179 0.5907419461 -0.0549734101
O 2.2584931745 -2.2244440105 -0.3704064870
C -0.5033469938 -0.3280910324 0.3860925320
C -1.5856581689 -0.1124097237 -0.7058966895
C 0.5981811118 0.7019037168 0.3994198994
C -2.1952235666 1.3077238298 -0.6239844824
C 1.7532825039 0.0757136268 0.0759575254
C 1.4717228671 -1.3418225041 -0.0954074749
H -0.9900256034 -0.4087094641 1.3665430032
H -1.1143581809 -0.2330564204 -1.6864897073
H -1.5411659491 2.0057775365 -1.1501724064
H -3.1619848234 1.2867882207 -1.1337013283
H -2.9183408783 -1.1939941120 0.2437644373
H -0.5212841800 2.1561530262 0.9379528597
H -3.1259327407 1.4661381429 1.1068587054
H 3.6067532881 -0.1365003325 -0.2722275843
20
-41.34157329
O -0.1832050777 -0.9775273634 0.6539684955
O -1.2951918666 0.6591855286 -1.4909661544
O 1.1311055570 2.3342594739 0.3504957760
O -2.9580090389 -1.0998153547 -0.0222379619
O 3.0346889606 0.0795147415 -0.5042297724
O 1.4431123724 -2.3754255047 -0.0553572613
C -0.3679729314 0.4297316030 0.7636533762
C -1.5394085661 0.9257615872 -0.1362933908
C 0.9507146149 1.0112936514 0.3436669474
C -2.8703857289 0.2666952178 0.2716779906
C 1.7619621461 0.0028359937 -0.0360170529
C 1.0446154038 -1.2509121092 0.1574779776
H -0.6092136223 0.6644567027 1.8058047489
H -1.6276963139 2.0038521990 0.0514358874
H -3.0316484643 0.4483072002 1.3443965565
H -3.6758591441 0.7391226358 -0.2959634747
H -0.7332046003 1.3450906703 -1.8727383247
H 2.0303356533 2.5551847752 0.0570891425
H -2.1582768604 -1.5443817101 0.2929959383
H 3.3541445154 -0.8182432659 -0.6809735862
20
-41.34148673
O -0.0787434062 -0.9576227565 1.1929162590
O -1.8951180445 2.0837373486 0.4553766799
O 0.8182606703 2.1127155576 -0.4460556930
O -1.7069913021 -1.2497116733 -1.0963405960
O 2.6198149055 -0.2788124445 -1.0466828301
O 1.4289508792 -2.4835198016 0.5341508141
C -0.3369825718 0.4169003383 0.9775115815
C -1.7610691853 0.6802001200 0.4394570415
C 0.7332974422 0.8613457377 0.0256956638
C -1.9788827052 0.1217601070 -0.9818143005
C 1.5270924649 -0.1939447405 -0.2513962331
C 1.0169041956 -1.3505611216 0.4857631904
H -0.2555394095 0.9388808738 1.9413778688
H -2.4675071262 0.2036057328 1.1347133502
H -3.0127121772 0.3407173299 -1.2874291543
H -1.2988120712 0.6174017601 -1.6796446477
H -2.7907864390 2.3334816660 0.1915904085
H 0.0380103264 2.6223053421 -0.1577814136
H -2.2887896028 -1.7490172709 -0.5083857780
H 2.7760202482 0.5827509618 -1.4643134740
20
-41.34139900
O 0.0807380519 -0.9971360080 1.3725228270
O -2.0988661296 1.7693773214 0.3715977867
O 0.5927282352 1.9880759457 -0.5586902972
O -1.4227513172 0.0729608273 -1.7450407993
O 2.5102501231 -0.3052498658 -1.1550722096
O 1.6234967075 -2.4694735586 0.6699562414
C -0.3065976676 0.3325580048 1.0803845466
C -1.7963226713 0.4184313142 0.6515730099
C 0.6339837267 0.7721969622 -0.0029338987
C -2.0732750380 -0.4231658147 -0.6072921380
C 1.4878076914 -0.2402404146 -0.2689854994
C 1.1369987355 -1.3666124501 0.5889855745
H -0.1714421371 0.9334853356 1.9902813936
H -2.4065120213 0.0152442732 1.4649344029
H -1.7024078756 -1.4372603272 -0.4449864614
H -3.1582399465 -0.4616796298 -0.7655385281
H -2.5085443211 2.1936502717 1.1349369370
H -0.2616399215 2.4108543199 -0.3479968803
H -1.7814951669 0.9513860943 -1.9397616982
H 2.5153282773 0.5046723509 -1.6887952549
20
-41.34139305
O 0.1843985944 -1.5705197738 0.1733125070
O -2.6142788156 -1.0758874117 -0.2251133868
O 0.3719394331 1.9841101301 0.5841830676
O -2.5395555046 1.8256527965 0.4803672607
O 3.0105882511 0.6059327741 -0.0878080810
O 2.2865335123 -2.2523685973 -0.2991713863
C -0.4804478527 -0.3311580474 0.4007714616
C -1.6169978456 -0.1755495974 -0.6365693044
C 0.6177740759 0.6911444820 0.3437180958
C -2.1423705849 1.2723586377 -0.7444247641
C 1.7750930265 0.0626100582 0.0576663294
C 1.4957029405 -1.3654951994 -0.0563910879
H -0.9559326760 -0.3838902680 1.3878225262
H -1.2174313885 -0.4708213713 -1.6209388973
H -1.3854024791 1.8921812618 -1.2364486278
H -3.0380127356 1.2584127208 -1.3728079807
H -3.4093161218 -0.9457263972 -0.7593398575
H 1.1951311050 2.4979566614 0.5380061838
H -1.7507737100 2.0925299931 0.9729814020
H 3.6416376346 -0.1063589930 -0.2728083146
20
-41.34131508
O -0.1759596750 -0.9469399154 0.6969343835
O -1.3065614659 0.7387817478 -1.4384316621
O 1.2490133329 2.3344437257 0.2759063861
O -2.8487856296 -1.1386181753 -0.2139386440
O 3.0169964073 0.0423859444 -0.5418902206
O 1.3940847077 -2.3846407503 -0.0057336142
C -0.3581581757 0.4614611987 0.7933927619
C -1.5686241993 0.9190635000 -0.0770956999
C 0.9489921404 1.0287771895 0.3228092149
C -2.8475945703 0.1578564304 0.3277708970
C 1.7576473902 0.0123741703 -0.0498306716
C 1.0504503777 -1.2428549365 0.1823526152
H -0.5656362546 0.7027402552 1.8431329487
H -1.7103321239 1.9923859945 0.0906306903
H -2.9526351588 0.1432389996 1.4176153018
H -3.7125770106 0.6597945841 -0.1121861223
H -1.6722120121 -0.1246949809 -1.6966999979
H 0.4958557697 2.8906906835 0.5212220711
H -2.1446727320 -1.6561152550 0.2041786235
H 3.2919039708 0.9656792689 -0.6561911154
20
-41.34129997
O 0.1889544217 -1.0629578036 1.2302014195
O -1.9607119996 1.7692988301 0.3241258653
O 0.7332297834 2.0579604741 -0.4644362680
O -3.1677976936 -0.3466191282 -1.2675460559
O 2.7875163186 -0.1237071259 -1.0336890981
O 1.8447158805 -2.4293202528 0.5698865992
C -0.2090068352 0.2787105207 1.0163191612
C -1.6597138372 0.3977955251 0.4833843084
C 0.7948598241 0.8190991104 0.0395949289
C -1.8219136143 -0.2898724603 -0.8809505531
C 1.7016528313 -0.1457986606 -0.2259929759
C 1.3230149274 -1.3421037464 0.5250401043
H -0.1487422117 0.8045142061 1.9795454447
H -2.3398606544 -0.0882810727 1.1907307316
H -1.2225926598 0.2386126173 -1.6330643913
H -1.4735128131 -1.3217701116 -0.8054248417
H -2.3070041468 2.1383510970 1.1469250886
H -0.1511656106 2.4375435318 -0.2879817273
H -3.4998937771 0.5589628906 -1.3516095380
H 2.8459277302 0.7431089025 -1.4657655696
20
-41.34122489
O -0.0605875864 -1.2227523454 0.2949898075
O -1.1487766928 0.2214099156 -1.8091139004
O 0.9277810288 2.2265405370 0.5875936973
O -3.2498895551 0.4132029376 1.1362765846
O 3.1238772405 0.3074238729 -0.1973741288
O 1.7912599639 -2.3407513183 -0.2978452269
C -0.4494473746 0.1245376273 0.5318404733
C -1.5353960368 0.5311634945 -0.5045797618
C 0.8227849341 0.9023166374 0.4013417819
C -2.8665838889 -0.1236764736 -0.1095329376
C 1.8169606084 0.0580000146 0.0493590617
C 1.2612239709 -1.2907479343 -0.0223993847
H -0.8974251273 0.1916394805 1.5306481824
H -1.6603486706 1.6183092158 -0.4764997515
H -3.6074855473 0.1025508745 -0.8862503700
H -2.7255801637 -1.2110466182 -0.0458706033
H -1.0304977244 -0.7355681446 -1.8887477168
H 0.0911498607 2.6127768841 0.8860652860
H -4.0945246498 0.0280602005 1.4017455541
H 3.2868990384 1.2599787064 -0.1130716637
20
-41.34108043
O 0.0436750764 -1.1182547670 0.7360231681
O -1.2410768708 0.3647090967 -1.4457939676
O 0.9942504757 2.3023101648 0.2912626803
O -3.9187266464 0.1144068133 -0.2230545567
O 3.0989646674 0.2257097799 -0.5574934035
O 1.7882332652 -2.3591329375 0.0110769768
C -0.2839152179 0.2633081968 0.8037767395
C -1.5193705386 0.5811587087 -0.0882785425
C 0.9544065421 0.9667736375 0.3284086189
C -2.6990291723 -0.3220411035 0.3110200798
C 1.8547176784 0.0367838924 -0.0470342103
C 1.2746439971 -1.2784628553 0.2071883147
H -0.5268141142 0.5082571651 1.8427722406
H -1.7791542704 1.6323282890 0.0978592952
H -2.5225438005 -1.3161066325 -0.1032809629
H -2.7484245489 -0.3940879172 1.4043894681
H -0.8058885900 1.1373022681 -1.8292105560
H 1.8582658033 2.6051161843 -0.0328973144
H -4.1378005216 0.9841136081 0.1390619463
H 3.5014356065 -0.6418133311 -0.7157226291
20
-41.34106580
O 0.1093211071 -0.9716869974 1.3863781939
O -2.0218984274 1.7696989848 0.2546196080
O 0.6445522955 2.0208187654 -0.5290230564
O -1.8100564799 0.0468879282 -1.7471136725
O 2.5370952840 -0.2881512707 -1.1453912069
O 1.6475674290 -2.4486911506 0.6768665472
C -0.2785394537 0.3582306213 1.0913346157
C -1.7694112820 0.4449356696 0.6507898967
C 0.6739012398 0.8022066557 0.0224448235
C -2.1102682931 -0.5278964932 -0.4973642417
C 1.5179260596 -0.2167106177 -0.2546829031
C 1.1630498442 -1.3451547748 0.6048030621
H -0.1661050920 0.9632731703 2.0000613062
H -2.3843358820 0.1980070509 1.5240312825
H -1.6054096610 -1.4846236785 -0.3414831833
H -3.1897050342 -0.6966280262 -0.5024093989
H -2.2762391824 1.7394588217 -0.6872741210
H -0.1574601717 2.4928151706 -0.2283912429
H -0.8745124393 -0.0651546772 -1.9569511535
H 2.6612126461 0.5794646467 -1.5614662419
20
-41.34098949
O -0.0540616092 -1.2221210884 0.3024289447
O -1.1445143260 0.1885311376 -1.8062281202
O 0.9427361796 2.2261873774 0.5978089941
O -3.3414700906 0.3827310580 1.1209076877
O 3.1288852307 0.3057692371 -0.2008938188
O 1.7943581560 -2.3403662709 -0.3010061534
C -0.4426409723 0.1256710702 0.5379362479
C -1.5262867803 0.5258679917 -0.5057855489
C 0.8319962028 0.9013638671 0.4106765611
C -2.8649742895 -0.1253952602 -0.0990101559
C 1.8233097807 0.0574060797 0.0508214860
C 1.2654580219 -1.2910548600 -0.0216065068
H -0.8952866053 0.1861111736 1.5358961274
H -1.6307302529 1.6166294306 -0.5074090611
H -3.5871132647 0.0170241009 -0.9105444665
H -2.7060216194 -1.1966740126 0.0526342710
H -1.0425841684 -0.7711030155 -1.8708669459
H 0.1221741000 2.6112874421 0.9383104492
H -3.7223569388 1.2599811882 0.9809207054
H 3.2957910274 1.2569819267 -0.1087526580
20
-41.34095830
O 0.1910032429 -1.0290484851 1.2374022159
O -2.1589918523 1.6348378832 0.6544708351
O 0.7489729516 2.0844371010 -0.4367022315
O -3.1107567032 -0.3007477962 -1.4017655522
O 2.7915295885 -0.1018608335 -1.0429155210
O 1.8593275365 -2.4023103123 0.5725469840
C -0.2175911268 0.3065721954 0.9783980818
C -1.6772702359 0.3262952311 0.4745907911
C 0.8096623610 0.8355823123 0.0170540739
C -1.7757357468 -0.1354298755 -0.9924980898
C 1.7005309713 -0.1484103646 -0.2317575164
C 1.3093119903 -1.3220972537 0.5330053906
H -0.1990012136 0.8720237780 1.9186688527
H -2.2325517114 -0.3866310622 1.1003869035
H -1.2549217739 0.5821706274 -1.6352943565
H -1.3021027033 -1.1158247109 -1.0836267387
H -3.1244728749 1.6275518763 0.6162761825
H 1.5054599184 2.2708882397 -1.0178934740
H -3.5042631277 0.5688549022 -1.5550242261
H 3.2404375496 -0.9599844440 -1.0053815829
20
-41.34082169
O 0.1533434490 -0.9689233608 1.2621141211
O -2.1114873660 1.7572397084 0.3398119594
O 0.8257068057 2.1404270305 -0.3679159204
O -3.0680760029 -0.5563612871 -1.2958655035
O 2.7512762576 -0.1363869041 -1.0599443973
O 1.7357115207 -2.4146316873 0.5422663890
C -0.2103049215 0.3795934706 1.0046306336
C -1.6663066307 0.4397275731 0.4499410857
C 0.8350392985 0.8789380229 0.0500729597
C -1.7576548509 -0.2138349930 -0.9393587638
C 1.6728635822 -0.1436298692 -0.2308818006
C 1.2419426679 -1.3068834114 0.5266749805
H -0.1798380867 0.9308002005 1.9522414761
H -2.2867224075 -0.1378492061 1.1529891921
H -1.4281947275 0.5114001326 -1.6859147850
H -1.1029484158 -1.0954589691 -0.9673020382
H -2.2197743643 2.1585970166 1.2125202923
H 1.5477252540 2.2978878851 -0.9984769425
H -3.4108962816 -1.2169230926 -0.6787635702
H 3.1558113922 -1.0168890411 -1.0491401412
20
-41.34073673
O 0.2791516824 -1.4237073302 0.5986083629
O -2.3203416485 -1.2349347223 -0.1435250249
O 0.5863272081 2.1358003758 0.3584765928
O -3.2797354250 1.4032031873 -0.9908470643
O 3.0538302100 0.5509763307 -0.4952201793
O 2.2590512675 -2.2689684062 -0.0890919114
C -0.3199922188 -0.1379927368 0.7052140608
C -1.5644405183 -0.0675108392 -0.2330711871
C 0.7742336004 0.8141740416 0.3185521323
C -2.3786912243 1.1975119122 0.0733574194
C 1.8533802949 0.0944414648 -0.0520953956
C 1.5364656054 -1.3181641729 0.1222501996
H -0.6447499805 -0.0053445623 1.7435964421
H -1.2274295198 -0.0298655766 -1.2742186614
H -2.9211347079 1.0525285223 1.0185386550
H -1.6965122155 2.0480509670 0.1762952350
H -2.7295693746 -1.2995500994 0.7313373953
H 1.3846395484 2.5966765954 0.0502505358
H -3.7927786232 2.2035337924 -0.8210055592
H 3.6281671507 -0.2105743668 -0.6679852384
20
-41.34068604
O 0.0425601472 -1.3936679143 0.1497491214
O -1.5097596960 -0.4902540222 -1.7655386895
O 0.6384674763 2.1051631287 0.7049392566
O -2.8437704980 1.2856026135 1.0953932843
O 3.0974804906 0.4526631852 -0.0594688761
O 2.0542737208 -2.2700666881 -0.3785942166
C -0.4749913003 -0.1041561885 0.4359488985
C -1.5414344266 0.3185578036 -0.6325479611
C 0.7231788327 0.8016176360 0.4350946755
C -2.9281859356 0.3656589153 0.0284612712
C 1.8060377376 0.0694910160 0.0932212681
C 1.3733693922 -1.3099213691 -0.0867477723
H -0.9547476233 -0.1354068547 1.4209954621
H -1.3003589611 1.3272958705 -0.9873046730
H -3.6594354487 0.6863170951 -0.7218213391
H -3.1993713770 -0.6349590067 0.3914195094
H -1.5886119229 -1.4191361184 -1.5035152395
H -0.2598706654 2.3428266412 0.9907071887
H -3.7202092932 1.4077272723 1.4818130608
H 3.6186425779 -0.3280716529 -0.3063474341
20
-41.34066666
O 0.0576558109 -1.1204111128 0.6778683341
O -1.2839222117 0.1275336946 -1.4426922954
O 1.0614340203 2.3212163113 0.3301029417
O -3.9144820695 0.2059353727 -0.2917857115
O 3.1315217549 0.2723393191 -0.4997105809
O 1.8330995410 -2.3194498610 -0.0343962579
C -0.2872933623 0.2559735397 0.7818981447
C -1.5166693933 0.5371726124 -0.1222797395
C 0.9513263334 0.9926163571 0.3437945155
C -2.7739340922 -0.1431644560 0.4478014702
C 1.8775295613 0.0800214903 -0.0271840064
C 1.3132209923 -1.2456418087 0.1814037555
H -0.5489603904 0.4634471164 1.8253845735
H -1.6878523371 1.6168645760 -0.1819992631
H -2.6209863303 -1.2320969884 0.4491017453
H -2.9592607739 0.1899114559 1.4700970988
H -1.1194663122 -0.8264182932 -1.4542329075
H 0.2645957010 2.7575875917 0.6693843145
H -3.7210533291 0.0829503808 -1.2327064869
H 3.5332310149 -0.5955605098 -0.6657838169
20
-41.34065220
O 0.1806474858 -1.0479820962 1.2323004345
O -1.9030442526 1.7850183444 0.3390136022
O 0.7575109346 2.0661933692 -0.4659668919
O -3.1808400828 -0.3288833615 -1.2744421271
O 2.7899855283 -0.1290675560 -1.0280894537
O 1.8326851212 -2.4241960958 0.5827502243
C -0.2128492716 0.2931477151 1.0085127041
C -1.6612938775 0.4008510958 0.4876189175
C 0.7981511045 0.8267628707 0.0351941528
C -1.8447285043 -0.3644628500 -0.8372217626
C 1.7001800909 -0.1444810929 -0.2243985465
C 1.3143570243 -1.3356296468 0.5300741143
H -0.1624070325 0.8329231423 1.9641437542
H -2.3324022151 -0.0383020604 1.2357121959
H -1.1682751572 0.0379176908 -1.5992744769
H -1.5974253855 -1.4141930015 -0.6638895244
H -2.8539875530 1.9401240797 0.2704534215
H -0.0868872903 2.4897309238 -0.2191706945
H -3.3545661423 0.5185952474 -1.7058731557
H 2.8669336488 0.7447585108 -1.4428057614
20
-41.34061264
O -0.0736959388 -0.9571958517 1.2264103311
O -1.9958887347 2.0523680509 0.4257231618
O 0.7948000545 2.1280342613 -0.4055951089
O -1.6676855672 -1.2059872452 -1.0803264686
O 2.5915442569 -0.2813607758 -1.0589635288
O 1.4473801999 -2.4649029654 0.5058581511
C -0.3416058141 0.4135745373 0.9944340407
C -1.7618820400 0.6640986257 0.4169105229
C 0.7312872134 0.8724178466 0.0446921263
C -1.9070906406 0.1807227363 -1.0326974433
C 1.5108043021 -0.1907392357 -0.2445958941
C 0.9986338188 -1.3381558760 0.4993116189
H -0.2730484756 0.9331734156 1.9596789812
H -2.4742998824 0.1081786742 1.0350587954
H -2.9280855191 0.4205699213 -1.3564435652
H -1.2008402757 0.7267631110 -1.6714415413
H -2.4118480053 2.3213098025 1.2551802720
H -0.0212380790 2.6083249239 -0.1657673790
H -1.8414331119 -1.5242304290 -1.9751818563
H 2.9199131557 -1.1942181296 -1.0198226730
20
-41.34036626
O 0.1699642075 -1.5680652890 0.1283694704
O -2.5709926843 -1.1273050206 -0.6368494733
O 0.4315794603 1.9786755551 0.6903331917
O -2.2947897877 1.7968038753 0.6861938407
O 3.0017894895 0.5932910472 -0.0466790297
O 2.2467395658 -2.2566635326 -0.3729707221
C -0.5027494106 -0.3410495103 0.3833648963
C -1.5902531617 -0.1294505755 -0.7037775260
C 0.5945257522 0.6854517133 0.3922592868
C -2.1928602112 1.2947942992 -0.6308955527
C 1.7574640606 0.0722208523 0.0772962041
C 1.4923184635 -1.3535318119 -0.0994032402
H -0.9862423221 -0.4261937751 1.3656385949
H -1.1246691436 -0.2606078220 -1.6858732881
H -1.5428720108 1.9841132168 -1.1733061980
H -3.1655672522 1.2718215095 -1.1290107105
H -2.9056407799 -1.2149522526 0.2665743244
H -0.5039165835 2.1648119216 0.9184771764
H -3.0976192513 1.4715535037 1.1114274347
H 2.9638502355 1.5459468881 0.1337683596
20
-41.34021982
O -0.0685912931 -0.9671713591 1.2021836349
O -1.9645232239 2.0691393036 0.4149757535
O 0.7984911451 2.1046836789 -0.4520129823
O -1.6700417431 -1.2146816793 -1.1311009427
O 2.6132092111 -0.2779132904 -1.0533961269
O 1.4396037068 -2.4877854111 0.5333478172
C -0.3325980110 0.4077884210 0.9905470075
C -1.7640228781 0.6747725115 0.4515568937
C 0.7275769598 0.8543988261 0.0285325038
C -1.9657448644 0.1474048956 -0.9824363350
C 1.5257367033 -0.1970058230 -0.2513106011
C 1.0246502415 -1.3555850488 0.4891809940
H -0.2332292874 0.9197902559 1.9584405848
H -2.4718589373 0.1723122441 1.1210715735
H -2.9993486852 0.3703480630 -1.2781213277
H -1.2950525668 0.6770081751 -1.6627573549
H -2.3239261113 2.3846556642 1.2545626699
H -0.0242430216 2.5856056350 -0.2411362002
H -2.2803979844 -1.7418889965 -0.5991963843
H 2.7499681419 0.5772636899 -1.4905343519
20
-41.33996717
O 0.1619934512 -1.5731694729 0.1963129927
O -2.6541757509 -1.0478698903 -0.1820466497
O 0.4127127927 1.9925566350 0.5891023004
O -2.2481979652 1.8672378849 0.4773902500
O 3.0018479736 0.5720676269 -0.1173346514
O 2.2607931902 -2.2555868742 -0.2874100046
C -0.4975110324 -0.3303795368 0.4126352331
C -1.6314524802 -0.1956868955 -0.6314070566
C 0.6002091560 0.7001498395 0.3495037931
C -2.1244249824 1.2542815553 -0.7938854793
C 1.7548357818 0.0613343350 0.0521870236
C 1.4737740248 -1.3621759783 -0.0460892567
H -0.9763542566 -0.3674064203 1.3989011461
H -1.2351514348 -0.5373713027 -1.5984312997
H -1.4117052775 1.8083808355 -1.4175700982
H -3.0920303625 1.2227153853 -1.3029942333
H -3.2929138421 -1.2027595567 -0.8901606149
H -0.5432627403 2.1530071030 0.7901113650
H -2.8376492777 2.6299480461 0.4135390342
H 3.6068334108 -0.1660080823 -0.2944030034
20
-41.33992248
O 0.1355521798 -0.9782442514 1.2503717680
O -2.0964231702 1.7708250978 0.3220124122
O 0.8387911548 2.1495765478 -0.3320703464
O -3.0665237462 -0.6255659815 -1.1751997285
O 2.7588757823 -0.1288730734 -1.0362505777
O 1.7200019944 -2.4205320383 0.5248660399
C -0.2238731838 0.3724116276 1.0017184330
C -1.6672407615 0.4459651530 0.4168282173
C 0.8369429031 0.8824524690 0.0700246008
C -1.7467104780 -0.1785683780 -0.9796721278
C 1.6718655958 -0.1402731085 -0.2177002194
C 1.2275916963 -1.3116539107 0.5207090734
H -0.2137728218 0.9130382078 1.9552664776
H -2.3134221403 -0.1482526636 1.0773652588
H -1.4747690991 0.5902329143 -1.7121245396
H -1.0437072562 -1.0205878470 -1.0465528015
H -2.2982287857 2.1279842777 1.1967063519
H 1.5732161193 2.3118812149 -0.9471408899
H -3.1757932035 -0.9075863160 -2.0921104714
H 3.1639525811 -1.0091846397 -1.0227057014
20
-41.33983507
O 0.0310938389 -1.0058727338 1.3270085801
O -2.0928199863 1.8298751729 0.3935666689
O 0.5682763071 1.9853124453 -0.5859163268
O -1.3251063352 0.0356686388 -1.6717861659
O 2.5577629804 -0.2919089150 -1.1057840555
O 1.6320026039 -2.4492368248 0.6484178444
C -0.3271248845 0.3344417981 1.0421626489
C -1.8183100289 0.4717754804 0.6421676109
C 0.6268351297 0.7780446452 -0.0376862016
C -2.1594341880 -0.3491643372 -0.6064558057
C 1.5016154137 -0.2314072566 -0.2538643650
C 1.1159969294 -1.3513776536 0.5856202422
H -0.1643433091 0.9266445623 1.9538998319
H -2.4276300847 0.0772907279 1.4636813702
H -2.0263260558 -1.4118573464 -0.3628037241
H -3.2124975321 -0.1596560821 -0.8469761974
H -2.3012994089 2.2884973026 1.2181372199
H -0.3386855837 2.3412897528 -0.4817224295
H -1.6183056053 -0.3956364158 -2.4833084627
H 2.9594084110 -1.1715529411 -1.0235848190
20
-41.33979528
O 0.0623756987 -1.1204696786 0.6814188823
O -1.2759398924 0.1559792984 -1.4423693566
O 1.0805606453 2.3156750893 0.3173050195
O -3.9116134547 0.1652473511 -0.2952573955
O 3.1287532381 0.2616174795 -0.5054400633
O 1.8051597661 -2.3463025407 -0.0225380826
C -0.2885763999 0.2536971992 0.7877552412
C -1.5200206428 0.5330902129 -0.1139062520
C 0.9472424520 0.9819184394 0.3453887827
C -2.7663516644 -0.1798058663 0.4392144924
C 1.8778670355 0.0765275810 -0.0281356704
C 1.3226555378 -1.2589865288 0.1805828513
H -0.5494226442 0.4599283806 1.8320432518
H -1.7106786892 1.6106548417 -0.1512717526
H -2.5941998599 -1.2654884313 0.4193354542
H -2.9586533287 0.1293843359 1.4677258027
H -1.0867670002 -0.7927793931 -1.4730329312
H 0.2884948558 2.7680333453 0.6422313006
H -3.7179057155 0.0545820347 -1.2376021634
H 3.3031384975 1.2126307755 -0.5858238678
20
-41.33977289
O -0.1058302197 -1.1592395282 0.3525637665
O -1.1121724972 0.5297158879 -1.7614938667
O 1.0001639747 2.2646273673 0.5272502505
O -3.3519003143 0.0192638486 1.1018193808
O 3.1224984730 0.2495792953 -0.2470449011
O 1.7254865314 -2.3336622805 -0.2465602085
C -0.4358570164 0.2091996019 0.5655870698
C -1.5434969158 0.6401822603 -0.4364149373
C 0.8613021786 0.9475282940 0.3754544458
C -2.8336708753 -0.1721095704 -0.1904545097
C 1.8118299651 0.0488382812 0.0315396524
C 1.2010564228 -1.2713613930 0.0149551586
H -0.8246854524 0.3187972137 1.5848639650
H -1.7561994753 1.7019657062 -0.2770031452
H -3.5914411775 0.1855390112 -0.8934882372
H -2.6321886582 -1.2296102420 -0.3925693686
H -1.0129677127 -0.4036673430 -1.9939670009
H 0.1635940514 2.6946044633 0.7630371727
H -2.9749068854 -0.6316179788 1.7060221566
H 3.5259020384 -0.6085934434 -0.4539197662
20
-41.33975444
O -0.0695943475 -0.9675278930 1.1583710240
O -1.8459659269 2.0833576733 0.3580483950
O 0.8728819045 2.1407285508 -0.3834675563
O -2.0980980580 -1.3128704553 -0.8862598027
O 2.6860620581 -0.2346529460 -0.9933699932
O 1.4537870806 -2.4779565452 0.4930270433
C -0.3299638059 0.4086459232 0.9616358660
C -1.7336895611 0.6789814769 0.3731042852
C 0.7711197458 0.8798420073 0.0573462495
C -1.9262421408 0.0766467916 -1.0278954011
C 1.5724087157 -0.1688139022 -0.2241429121
C 1.0402937634 -1.3438091294 0.4711951153
H -0.2879520565 0.9102921365 1.9381437004
H -2.4697150652 0.2127786176 1.0408479297
H -2.8218950319 0.5314478808 -1.4764913732
H -1.0600765975 0.3095137276 -1.6608058586
H -2.7530546463 2.3407738327 0.1461730994
H 0.0727936119 2.6384063200 -0.1297472203
H -2.1895702886 -1.7162797956 -1.7585378917
H 2.8726829640 0.6451975099 -1.3572270545
20
-41.33971319
O -0.1652272590 -0.9605514140 0.6982512807
O -1.2496331540 0.6091469613 -1.4660340888
O 1.0945486850 2.3575238553 0.3767456064
O -2.9071134119 -1.0801293232 -0.1162265723
O 3.0175182907 0.0228085437 -0.5629096263
O 1.4091460012 -2.3722895730 -0.0497108149
C -0.3558502015 0.4436664910 0.7923876214
C -1.5237348013 0.9112216485 -0.1274530105
C 0.9504925868 1.0281603869 0.3467062967
C -2.8511550934 0.2611346962 0.3031561611
C 1.7567252023 0.0249268245 -0.0589605214
C 1.0530642983 -1.2386248207 0.1626970799
H -0.5943713382 0.7004160536 1.8295523654
H -1.5778247479 2.0009351663 -0.0351160060
H -2.9874033867 0.3541496088 1.3857838697
H -3.6757410855 0.7632265852 -0.2082535493
H -1.6672623233 -0.2475863340 -1.6619216395
H 1.9505738976 2.6479463809 0.0266795554
H -2.2212371462 -1.5846367813 0.3458273306
H 3.3013584564 0.9151505225 -0.8099771505
20
-41.33953923
O 0.0475238912 -1.0130421702 1.3380355801
O -2.1016726326 1.8027804202 0.4011773682
O 0.5755756475 1.9776551104 -0.5774216646
O -1.3132963456 0.0620230481 -1.6799441668
O 2.5393835865 -0.2854394538 -1.1201570520
O 1.6159389504 -2.4723773757 0.6643930681
C -0.3270532408 0.3232778509 1.0592758884
C -1.8159021093 0.4452463759 0.6423157407
C 0.6229917692 0.7690140730 -0.0143088475
C -2.1292824901 -0.3692959557 -0.6177478579
C 1.4968645216 -0.2340785646 -0.2542331933
C 1.1301319536 -1.3683451152 0.5837221723
H -0.1801583163 0.9136936283 1.9748233839
H -2.4302084078 0.0357960775 1.4521565835
H -1.9556840724 -1.4293170352 -0.3894065673
H -3.1890092293 -0.2161780632 -0.8551489443
H -2.3446435681 2.2476882414 1.2235554906
H -0.3280842997 2.3392595553 -0.4825659419
H -1.5816825222 -0.3846625814 -2.4918482065
H 2.5480242482 0.5312256004 -1.6435814466
20
-41.33949400
O 0.0345576064 -1.0528437924 0.8140576260
O -1.1854324818 0.3218714696 -1.3652555418
O 1.1211237352 2.3378098109 0.2656011340
O -3.7602106206 -0.1261758095 -0.4993088461
O 3.0576868234 0.1828319122 -0.6308081815
O 1.7129727744 -2.3363921808 0.0200837597
C -0.2717336011 0.3334992970 0.8559427142
C -1.5067546924 0.6197653753 -0.0313401463
C 0.9658902690 1.0131108742 0.3280011651
C -2.7141691221 -0.2143569193 0.4349183845
C 1.8302198828 0.0567090253 -0.0733556331
C 1.2355895103 -1.2405536795 0.2236904740
H -0.4972901469 0.5973864023 1.8952135761
H -1.7439106024 1.6942598757 0.0485825118
H -2.4214125958 -1.2663353089 0.4691320714
H -3.0299199042 0.1023913372 1.4339355500
H -1.9734953181 -0.0684380262 -1.7781912432
H 0.3549326891 2.8104979085 0.6251409823
H -4.1702365998 0.7483466662 -0.4506077241
H 3.4069070432 -0.7073676006 -0.7987732495
20
-41.33941040
O -0.0908874355 -1.1882002938 0.3993258085
O -0.9860824069 0.3389760963 -1.7197459924
O 0.9484854207 2.2563273232 0.5614916109
O -3.3107959706 0.2457366508 1.0683391531
O 3.0900577141 0.2747094200 -0.3006207024
O 1.7422608870 -2.3212340969 -0.2701329535
C -0.4456094867 0.1742435582 0.5903199916
C -1.5187672316 0.5815132287 -0.4451761630
C 0.8387095346 0.9343629751 0.3994155045
C -2.8085028385 -0.2032372916 -0.1695651463
C 1.7900232682 0.0585124415 0.0130559375
C 1.1957969426 -1.2734599874 0.0051932988
H -0.8788554522 0.2799948053 1.5914341645
H -1.7334395797 1.6519775416 -0.3027355379
H -3.5286233841 -0.0069209518 -0.9757696433
H -2.5727546095 -1.2736202153 -0.1486096376
H -1.6365945174 0.5758917537 -2.3945134198
H 0.1333316873 2.6411000302 0.9195724330
H -4.0838664395 -0.2807360061 1.3076459703
H 3.4890690554 -0.5789442082 -0.5346911105
20
-41.33939457
O 0.1435695142 -0.9727884570 1.2710881469
O -1.9565081731 1.8053133020 0.1171999941
O 0.8904706685 2.1523417152 -0.3504230884
O -3.1624362864 -0.5307496454 -1.1939920840
O 2.7513603245 -0.1614208596 -1.0360658922
O 1.7202706376 -2.4134512189 0.5321942882
C -0.2120027078 0.3768781819 1.0226000822
C -1.6482579384 0.4703673435 0.4201537860
C 0.8504237941 0.8898030315 0.0890056571
C -1.8178183985 -0.4360819219 -0.8053826320
C 1.6750103420 -0.1357035051 -0.2163772056
C 1.2268973493 -1.3065099795 0.5301681209
H -0.2130161978 0.9132055662 1.9795080558
H -2.3562162128 0.1535388011 1.1932493408
H -1.1994847290 -0.0546734923 -1.6339189084
H -1.4962980456 -1.4512656322 -0.5656172097
H -1.6077692813 2.0258959086 -0.7610960097
H 0.2591819869 2.7089156134 0.1375256098
H -3.5388214126 0.3601519408 -1.2499728214
H 3.1286705512 -1.0556833055 -1.0183935856
20
-41.33934818
O -0.0560752290 -1.2318024485 0.2904866267
O -1.1497228735 0.2322693707 -1.8055913430
O 0.7910122951 2.2180383670 0.5999356218
O -3.3186721131 0.3710353244 1.1495125884
O 3.1447224899 0.2545698538 -0.1971590864
O 1.8026980270 -2.3459791476 -0.2912592491
C -0.4387950716 0.1138922638 0.5315940373
C -1.5193422550 0.5506768182 -0.4954001488
C 0.8324144398 0.8943617632 0.4014234101
C -2.8704470326 -0.0777737449 -0.1026357495
C 1.8257127745 0.0501672925 0.0534098773
C 1.2641607061 -1.3002682135 -0.0163863008
H -0.8804011724 0.1864811669 1.5325550940
H -1.5854379958 1.6438204183 -0.4585122016
H -3.5996928299 0.1346845056 -0.8939007309
H -2.7478092091 -1.1607310570 -0.0117707485
H -1.0954362084 -0.7294897729 -1.8951496670
H 1.6586232328 2.6375644882 0.4953768734
H -3.5718958027 1.3019410885 1.0867030131
H 3.3518181776 1.1989268922 -0.2552505798
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโฆโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโฆโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
โโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโโ
--- Andrea Pellegrini ---
MIT license
v. 1.0.0
GitHub: https://github.com/andre-cloud/Ensemble_Analyser.git
======================================================================
Calculation Input
======================================================================
Ensemble: 134 confromer(s)
Protocols: 3
Temperature: 298.15 K
CPU cores: 44
Protocol Steps:
000. โ ExtOpt/def2-mTZVP [SMD(methanol)] | SP
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
001. โ r2SCAN-3c/def2-mTZVPP [SMD(methanol)] | OPT+FREQ
thrG : 0.5 kcal/mol
thrB : 5e-05 cm-1
thrGMAX : 3.5 kcal/mol
002. โ wB97X-D4rev/def2-QZVPP [SMD(methanol)] | SP
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
======================================================================
PCA Analysis:
Conformers: 134
Include H: False
Output: initial_pca.png
Starting PCA analysis on 134 conformers
Hydrogen inclusion: False
Requested clusters: auto-detect
Set cluster attribute: False
Optimal clusters detected: 19
โ PCA completed: 19 clusters identified, variance explained: 86.4% (PC1+PC2)
======================================================================
PROTOCOL 0 - SP
======================================================================
Level: ExtOpt/def2-mTZVP
Active conformers: 134
======================================================================
001. โ CONF 001 | Protocol 0
B not found, storing a versor
M not found, storing a versor
โ No previous thermochemical data found for conformer 1: setting G, H, S, ZPVE to NaN.
โ E = -684.88136249 Eh | Time: 1.0s
002. โ CONF 002 | Protocol 0
B not found, storing a versor
M not found, storing a versor
โ No previous thermochemical data found for conformer 2: setting G, H, S, ZPVE to NaN.
โ E = -684.87708379 Eh | Time: 1.1s
[...]
Total elapsed time for protocol 0: 0:02:17.065074
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ --------------- ---------- -------- ---------- --------------- --------- ------------------ -----------
1 -684.8813624869 nan nan 1.00000 nan nan 1.01
2 -684.8770837881 nan nan 1.00000 nan nan 1.09
[...]
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Filtering conformers above 6 kcal/mol energy window
******************************
Conformers over energy window
******************************
โE [kcal/mol]
-------- ---------------
Conf 38 8.38
Conf 50 7.29
Conf 56 6.82
Conf 57 6.43
Conf 61 9.04
Conf 62 6.72
Conf 63 7.47
Conf 65 7.34
Conf 66 7.85
Conf 67 6.68
Conf 69 6.81
Conf 74 7.97
Conf 75 6.47
Conf 76 6.08
Conf 77 6.30
Conf 78 6.30
Conf 81 9.39
Conf 82 9.76
Conf 83 8.16
Conf 84 6.50
Conf 85 6.10
Conf 86 6.04
Conf 88 7.71
Conf 90 7.54
Conf 91 9.02
Conf 92 7.36
Conf 93 6.52
Conf 94 6.74
Conf 95 8.63
Conf 96 8.66
Conf 97 9.25
Conf 98 8.28
Conf 99 6.50
Conf 100 9.42
Conf 101 8.40
Conf 102 8.54
Conf 103 8.62
Conf 105 8.79
Conf 106 7.96
Conf 107 6.55
Conf 108 6.97
Conf 109 7.29
Conf 110 8.23
Conf 111 7.80
Conf 113 9.82
Conf 114 6.47
Conf 115 8.25
Conf 116 9.75
Conf 117 9.50
Conf 118 7.98
Conf 119 6.72
Conf 120 9.45
Conf 121 9.50
Conf 122 9.85
Conf 123 8.62
Conf 124 8.18
Conf 125 9.43
Conf 126 8.57
Conf 127 9.26
Conf 128 9.71
Conf 129 7.10
Conf 130 9.45
Conf 131 10.36
Conf 132 10.46
Conf 133 9.55
Conf 134 10.01
โ Deactivated 66 conformer(s)
No conformers deactivated by similarity check
โ Pruning completed in 0.0037s
Initial: 134 โ Final: 68 (50.7% retained)
Deactivated: 66
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ --------------- ---------- -------- ---------- --------------- --------- ------------------ -----------
1 -684.8813624869 nan nan 1.00000 0.00 63.10 1.01
3 -684.8801147932 nan nan 1.00000 0.78 16.82 0.99
9 -684.8786320879 nan nan 1.00000 1.71 3.50 0.95
10 -684.8784951996 nan nan 1.00000 1.80 3.02 0.96
6 -684.8779888364 nan nan 1.00000 2.12 1.77 0.97
5 -684.8778709591 nan nan 1.00000 2.19 1.56 0.98
8 -684.8776561701 nan nan 1.00000 2.33 1.24 0.98
18 -684.8776291368 nan nan 1.00000 2.34 1.21 0.91
7 -684.8773705809 nan nan 1.00000 2.50 0.92 0.97
30 -684.877353162 nan nan 1.00000 2.52 0.90 0.97
21 -684.8772958041 nan nan 1.00000 2.55 0.85 0.97
11 -684.8772424167 nan nan 1.00000 2.59 0.80 0.93
2 -684.8770837881 nan nan 1.00000 2.68 0.68 1.09
54 -684.8766229554 nan nan 1.00000 2.97 0.42 0.98
12 -684.8761584122 nan nan 1.00000 3.27 0.25 0.99
16 -684.8761331853 nan nan 1.00000 3.28 0.25 0.94
29 -684.8760935203 nan nan 1.00000 3.31 0.24 0.95
36 -684.8759486125 nan nan 1.00000 3.40 0.20 0.96
55 -684.8758794597 nan nan 1.00000 3.44 0.19 1.05
23 -684.875857198 nan nan 1.00000 3.45 0.18 0.97
19 -684.8757034298 nan nan 1.00000 3.55 0.16 0.99
14 -684.8756677752 nan nan 1.00000 3.57 0.15 0.95
37 -684.8755803194 nan nan 1.00000 3.63 0.14 0.93
4 -684.8755472361 nan nan 1.00000 3.65 0.13 1.01
13 -684.8754584938 nan nan 1.00000 3.70 0.12 0.94
17 -684.8754445052 nan nan 1.00000 3.71 0.12 0.96
28 -684.875240039 nan nan 1.00000 3.84 0.10 0.96
48 -684.8751239704 nan nan 1.00000 3.91 0.08 0.98
43 -684.8749326029 nan nan 1.00000 4.03 0.07 0.92
22 -684.8748224558 nan nan 1.00000 4.10 0.06 1.02
41 -684.8748096281 nan nan 1.00000 4.11 0.06 0.93
73 -684.8747476662 nan nan 1.00000 4.15 0.06 1.01
20 -684.8746456469 nan nan 1.00000 4.21 0.05 0.94
47 -684.8745476573 nan nan 1.00000 4.28 0.05 0.97
45 -684.8745473843 nan nan 1.00000 4.28 0.05 0.93
52 -684.8744997344 nan nan 1.00000 4.31 0.04 0.94
59 -684.8744576705 nan nan 1.00000 4.33 0.04 0.96
42 -684.8744446752 nan nan 1.00000 4.34 0.04 0.92
40 -684.8744252157 nan nan 1.00000 4.35 0.04 0.91
27 -684.8741568245 nan nan 1.00000 4.52 0.03 0.94
72 -684.8741467205 nan nan 1.00000 4.53 0.03 0.98
25 -684.8741053367 nan nan 1.00000 4.55 0.03 0.90
15 -684.8740923953 nan nan 1.00000 4.56 0.03 0.96
31 -684.8740922126 nan nan 1.00000 4.56 0.03 0.96
46 -684.8738835078 nan nan 1.00000 4.69 0.02 0.96
49 -684.8737191008 nan nan 1.00000 4.80 0.02 0.97
32 -684.8736895812 nan nan 1.00000 4.81 0.02 0.94
51 -684.873601002 nan nan 1.00000 4.87 0.02 1.00
44 -684.8735897212 nan nan 1.00000 4.88 0.02 0.98
64 -684.8734908016 nan nan 1.00000 4.94 0.02 1.11
53 -684.8730632191 nan nan 1.00000 5.21 0.01 0.96
60 -684.8730356901 nan nan 1.00000 5.23 0.01 0.93
39 -684.8727577909 nan nan 1.00000 5.40 0.01 0.92
35 -684.8726445736 nan nan 1.00000 5.47 0.01 0.94
71 -684.8725122891 nan nan 1.00000 5.55 0.01 0.95
89 -684.8724636314 nan nan 1.00000 5.58 0.01 0.96
104 -684.8724513948 nan nan 1.00000 5.59 0.01 0.91
34 -684.8724454869 nan nan 1.00000 5.60 0.00 0.96
70 -684.8724229543 nan nan 1.00000 5.61 0.00 0.92
80 -684.8723263494 nan nan 1.00000 5.67 0.00 0.98
24 -684.8722806296 nan nan 1.00000 5.70 0.00 1.00
58 -684.8722561722 nan nan 1.00000 5.71 0.00 0.99
87 -684.8721230461 nan nan 1.00000 5.80 0.00 0.91
68 -684.8721064275 nan nan 1.00000 5.81 0.00 0.96
26 -684.8720540812 nan nan 1.00000 5.84 0.00 1.06
79 -684.8719816267 nan nan 1.00000 5.89 0.00 0.98
112 -684.8719656358 nan nan 1.00000 5.90 0.00 0.95
33 -684.8718746485 nan nan 1.00000 5.95 0.00 1.01
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer โE [Eh] Boltzamnn Pop. on โE โ(E+ZPVE) [Eh] Boltzamnn Pop. on โ(E+ZPVE) โH [Eh] Boltzamnn Pop. on โH โG [Eh] Boltzamnn Pop. on โG
----------- --------------- ---------------------- ---------------- ----------------------------- --------- ---------------------- --------- ----------------------
Conf 1 -684.8813624869 63.10 nan nan nan nan nan nan
Conf 3 -684.8801147932 16.82 nan nan nan nan nan nan
Conf 9 -684.8786320879 3.50 nan nan nan nan nan nan
Conf 10 -684.8784951996 3.02 nan nan nan nan nan nan
Conf 6 -684.8779888364 1.77 nan nan nan nan nan nan
Conf 5 -684.8778709591 1.56 nan nan nan nan nan nan
Conf 8 -684.8776561701 1.24 nan nan nan nan nan nan
Conf 18 -684.8776291368 1.21 nan nan nan nan nan nan
Conf 7 -684.8773705809 0.92 nan nan nan nan nan nan
Conf 30 -684.877353162 0.90 nan nan nan nan nan nan
Conf 21 -684.8772958041 0.85 nan nan nan nan nan nan
Conf 11 -684.8772424167 0.80 nan nan nan nan nan nan
Conf 2 -684.8770837881 0.68 nan nan nan nan nan nan
Conf 54 -684.8766229554 0.42 nan nan nan nan nan nan
Conf 12 -684.8761584122 0.25 nan nan nan nan nan nan
Conf 16 -684.8761331853 0.25 nan nan nan nan nan nan
Conf 29 -684.8760935203 0.24 nan nan nan nan nan nan
Conf 36 -684.8759486125 0.20 nan nan nan nan nan nan
Conf 55 -684.8758794597 0.19 nan nan nan nan nan nan
Conf 23 -684.875857198 0.18 nan nan nan nan nan nan
Conf 19 -684.8757034298 0.16 nan nan nan nan nan nan
Conf 14 -684.8756677752 0.15 nan nan nan nan nan nan
Conf 37 -684.8755803194 0.14 nan nan nan nan nan nan
Conf 4 -684.8755472361 0.13 nan nan nan nan nan nan
Conf 13 -684.8754584938 0.12 nan nan nan nan nan nan
Conf 17 -684.8754445052 0.12 nan nan nan nan nan nan
Conf 28 -684.875240039 0.10 nan nan nan nan nan nan
Conf 48 -684.8751239704 0.08 nan nan nan nan nan nan
Conf 43 -684.8749326029 0.07 nan nan nan nan nan nan
Conf 22 -684.8748224558 0.06 nan nan nan nan nan nan
Conf 41 -684.8748096281 0.06 nan nan nan nan nan nan
Conf 73 -684.8747476662 0.06 nan nan nan nan nan nan
Conf 20 -684.8746456469 0.05 nan nan nan nan nan nan
Conf 47 -684.8745476573 0.05 nan nan nan nan nan nan
Conf 45 -684.8745473843 0.05 nan nan nan nan nan nan
Conf 52 -684.8744997344 0.04 nan nan nan nan nan nan
Conf 59 -684.8744576705 0.04 nan nan nan nan nan nan
Conf 42 -684.8744446752 0.04 nan nan nan nan nan nan
Conf 40 -684.8744252157 0.04 nan nan nan nan nan nan
Conf 27 -684.8741568245 0.03 nan nan nan nan nan nan
Conf 72 -684.8741467205 0.03 nan nan nan nan nan nan
Conf 25 -684.8741053367 0.03 nan nan nan nan nan nan
Conf 15 -684.8740923953 0.03 nan nan nan nan nan nan
Conf 31 -684.8740922126 0.03 nan nan nan nan nan nan
Conf 46 -684.8738835078 0.02 nan nan nan nan nan nan
Conf 49 -684.8737191008 0.02 nan nan nan nan nan nan
Conf 32 -684.8736895812 0.02 nan nan nan nan nan nan
Conf 51 -684.873601002 0.02 nan nan nan nan nan nan
Conf 44 -684.8735897212 0.02 nan nan nan nan nan nan
Conf 64 -684.8734908016 0.02 nan nan nan nan nan nan
Conf 53 -684.8730632191 0.01 nan nan nan nan nan nan
Conf 60 -684.8730356901 0.01 nan nan nan nan nan nan
Conf 39 -684.8727577909 0.01 nan nan nan nan nan nan
Conf 35 -684.8726445736 0.01 nan nan nan nan nan nan
Conf 71 -684.8725122891 0.01 nan nan nan nan nan nan
Conf 89 -684.8724636314 0.01 nan nan nan nan nan nan
Conf 104 -684.8724513948 0.01 nan nan nan nan nan nan
Conf 34 -684.8724454869 0.00 nan nan nan nan nan nan
Conf 70 -684.8724229543 0.00 nan nan nan nan nan nan
Conf 80 -684.8723263494 0.00 nan nan nan nan nan nan
Conf 24 -684.8722806296 0.00 nan nan nan nan nan nan
Conf 58 -684.8722561722 0.00 nan nan nan nan nan nan
Conf 87 -684.8721230461 0.00 nan nan nan nan nan nan
Conf 68 -684.8721064275 0.00 nan nan nan nan nan nan
Conf 26 -684.8720540812 0.00 nan nan nan nan nan nan
Conf 79 -684.8719816267 0.00 nan nan nan nan nan nan
Conf 112 -684.8719656358 0.00 nan nan nan nan nan nan
Conf 33 -684.8718746485 0.00 nan nan nan nan nan nan
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------ ---------------- ----------- -----------
298.15 -684.8803829333704 nan nan nan
----------------------------------------
Spectra convolution
----------------------------------------
โ No calculation of IR graphs. Skipping
โ No calculation of VCD graphs. Skipping
โ No calculation of UV graphs. Skipping
โ No calculation of ECD graphs. Skipping
โ Sprectra convolution completed in 0.0859s
Protocol 0 completed in 0:02:17.169987
Active: 68 | Deactivated: 66
======================================================================
END PROTOCOL 0
======================================================================
======================================================================
PROTOCOL 1 - OPT+FREQ
======================================================================
Level: r2SCAN-3c/def2-mTZVPP
Active conformers: 68
======================================================================
001. โ CONF 001 | Protocol 1
โ E = -684.73433702 Eh | Time: 178.6s | Imag. Freq 0
002. โ CONF 002 | Protocol 1
โ E = -684.73389342 Eh | Time: 157.4s | Imag. Freq 0
[...]
Total elapsed time for protocol 1: 3:24:59.355608
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ----------------- ------------------- ------------------ ---------- --------------- --------- ------------------ -----------
1 -684.734337017943 0.11078618968633691 -684.6235508282566 0.05793 nan nan 178.63
2 -684.733893422971 0.11068324091615978 -684.6232101820549 0.05789 nan nan 157.39
[...]
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Filtering conformers above 3.5 kcal/mol energy window
******************************
Conformers over energy window
******************************
โE [kcal/mol]
------- ---------------
Conf 28 3.64
Conf 32 3.60
Conf 34 3.50
Conf 79 5.19
โ Deactivated 4 conformer(s)
******************************
Conformer pruned by โB and โE
******************************
Check Ref โE [kcal/mol] โB [cmโปยน] โm [Debye] ฮปi RMSD Deactivate
------- ----- --------------- ----------- ------------ --------- ------------
2 1 0.21 0.00 0.04 0.51 True
12 9 0.40 0.00 1.77 0.08 True
14 9 0.27 0.00 1.06 0.01 True
17 5 0.15 0.00 0.36 0.33 True
25 15 0.17 0.00 0.35 0.08 True
26 4 0.38 0.00 0.75 0.05 True
27 24 0.45 0.00 0.93 0.05 True
37 13 0.44 0.00 1.84 0.10 True
40 6 0.44 0.00 0.23 0.78 True
44 24 0.11 0.00 1.20 0.41 True
46 31 0.17 0.00 0.25 0.91 True
53 31 0.03 0.00 0.25 0.91 True
54 41 0.39 0.00 0.01 0.02 True
64 21 0.12 0.00 0.59 0.16 True
70 5 0.48 0.00 0.49 0.34 True
72 41 0.11 0.00 0.01 0.45 True
73 47 0.12 0.00 1.01 0.03 True
87 15 0.23 0.00 0.07 0.46 True
104 52 0.13 0.00 1.07 0.47 True
โ Pruning completed in 0.0145s
Initial: 68 โ Final: 45 (66.2% retained)
Deactivated: 23
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ----------------- ------------------- ------------------ ---------- --------------- --------- ------------------ -----------
9 -684.734665340113 0.11044178749125422 -684.6242235526217 0.06062 0.00 18.01 171.14
36 -684.734315107605 0.11034965162559729 -684.6239654559794 0.06045 0.16 13.70 170.14
1 -684.734337017943 0.11078618968633691 -684.6235508282566 0.05793 0.42 8.83 178.63
21 -684.733061818697 0.11001511261474661 -684.6230467060823 0.06080 0.74 5.17 164.81
43 -684.732731253804 0.10996062930803419 -684.622770624496 0.05831 0.91 3.86 198.93
35 -684.733131077477 0.11042692433477441 -684.6227041531422 0.05780 0.95 3.60 173.94
8 -684.732844170182 0.11014181074847329 -684.6227023594336 0.05792 0.95 3.59 159.25
80 -684.732614716846 0.1102592158420066 -684.622355501004 0.05806 1.17 2.49 166.85
3 -684.7323405462 0.10999790498283346 -684.6223426412172 0.05984 1.18 2.45 181.39
49 -684.731903928484 0.10956784819984478 -684.6223360802842 0.05524 1.18 2.44 158.36
58 -684.732449816724 0.11011943635026 -684.6223303803738 0.05822 1.19 2.42 168.06
24 -684.73278632205 0.11046737228207348 -684.6223189497679 0.05812 1.20 2.39 175.92
13 -684.734282837475 0.11205136912985836 -684.6222314683451 0.05724 1.25 2.18 174.11
29 -684.733031441986 0.11084570170544339 -684.6221857402805 0.05746 1.28 2.08 184.01
19 -684.733471951317 0.1113123708872763 -684.6221595804298 0.05786 1.30 2.02 157.48
11 -684.733833428864 0.11168892862485791 -684.6221445002392 0.05911 1.30 1.99 166.62
52 -684.732744667148 0.11062874927210942 -684.6221159178759 0.05765 1.32 1.93 170.40
23 -684.732136115968 0.11007877128463406 -684.6220573446834 0.05647 1.36 1.81 167.02
7 -684.731798699216 0.10980090270390974 -684.6219977965121 0.05519 1.40 1.70 163.52
30 -684.731322234932 0.10947887334168627 -684.6218433615903 0.05642 1.49 1.45 188.82
22 -684.733882291767 0.11204399366101825 -684.621838298106 0.05704 1.50 1.44 175.53
10 -684.73167947606 0.10985834318285015 -684.6218211328771 0.05946 1.51 1.41 158.64
5 -684.731809382019 0.11015522379409504 -684.6216541582249 0.05797 1.61 1.18 223.45
16 -684.733348155037 0.11202636599045945 -684.6213217890465 0.05896 1.82 0.83 154.86
20 -684.731319120488 0.11004969141072252 -684.6212694290773 0.05496 1.85 0.79 183.67
6 -684.732290889698 0.11107219392408751 -684.6212186957739 0.05779 1.89 0.75 180.16
15 -684.731298265214 0.11023221327775445 -684.6210660519363 0.05989 1.98 0.63 190.29
4 -684.730268194067 0.11032647075694513 -684.61994172331 0.05627 2.69 0.19 249.93
31 -684.732438209736 0.11112331937908948 -684.6213148903569 0.05804 1.83 0.83 164.92
33 -684.730969762578 0.11035886185379695 -684.6206109007242 0.05943 2.27 0.39 149.31
18 -684.729908951754 0.11071269882756951 -684.6191962529265 0.05566 3.15 0.09 156.35
47 -684.731135334676 0.10973288083448551 -684.6214024538415 0.05554 1.77 0.91 181.32
48 -684.73168850708 0.11053230150719173 -684.6211562055728 0.05965 1.92 0.70 182.27
45 -684.731675821631 0.11063583374129848 -684.6210399878897 0.05639 2.00 0.62 164.32
59 -684.73125574206 0.1102244057151438 -684.6210313363448 0.05976 2.00 0.61 159.46
60 -684.732920527237 0.11200572215602733 -684.6209148050809 0.05918 2.08 0.54 177.01
55 -684.730853210096 0.1101439023674402 -684.6207093077286 0.05634 2.21 0.43 196.36
39 -684.731374148663 0.11113315060663354 -684.6202409980564 0.05958 2.50 0.26 185.55
42 -684.733441488013 0.11201324289334025 -684.6214282451197 0.05934 1.75 0.93 179.14
41 -684.732677862196 0.11173314480333829 -684.6209447173927 0.05768 2.06 0.56 211.57
51 -684.729863757107 0.11103599914235929 -684.6188277579646 0.05491 3.39 0.06 269.84
68 -684.73079978842 0.10991605524486658 -684.6208837331751 0.05509 2.10 0.52 169.77
89 -684.731044615311 0.10977002015158632 -684.6212745951594 0.05580 1.85 0.79 181.88
112 -684.731612155043 0.11120082323486713 -684.6204113318081 0.05756 2.39 0.32 206.89
71 -684.729323346729 0.11008852790030232 -684.6192348188287 0.05462 3.13 0.09 197.31
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer โE [Eh] Boltzamnn Pop. on โE โ(E+ZPVE) [Eh] Boltzamnn Pop. on โ(E+ZPVE) โH [Eh] Boltzamnn Pop. on โH โG [Eh] Boltzamnn Pop. on โG
----------- ----------------- ---------------------- ------------------ ----------------------------- ------------------ ---------------------- ------------------ ----------------------
Conf 9 -684.734665340113 13.86 -684.5862859816526 15.29 -684.5739984921739 13.99 -684.6242235526217 18.01
Conf 36 -684.734315107605 9.56 -684.5860264202161 11.61 -684.5736909085268 10.10 -684.6239654559794 13.70
Conf 1 -684.734337017943 9.78 -684.5858251384717 9.38 -684.5736645251685 9.82 -684.6235508282566 8.83
Conf 21 -684.733061818697 2.53 -684.5849950020532 3.89 -684.5724984658536 2.85 -684.6230467060823 5.17
Conf 43 -684.732731253804 1.78 -684.5847582521031 3.03 -684.5722996075152 2.31 -684.622770624496 3.86
Conf 35 -684.733131077477 2.73 -684.5847794443166 3.10 -684.5724944419223 2.84 -684.6227041531422 3.60
Conf 8 -684.732844170182 2.01 -684.5845832536565 2.52 -684.572187588651 2.05 -684.6227023594336 3.59
Conf 80 -684.732614716846 1.58 -684.5843687223185 2.01 -684.5720490315273 1.77 -684.622355501004 2.49
Conf 3 -684.7323405462 1.18 -684.5842557092503 1.78 -684.5718825553777 1.49 -684.6223426412172 2.45
Conf 49 -684.731903928484 0.74 -684.5840912642207 1.49 -684.571555589827 1.05 -684.6223360802842 2.44
Conf 58 -684.732449816724 1.32 -684.5843408311976 1.95 -684.5719894340123 1.66 -684.6223303803738 2.42
Conf 24 -684.73278632205 1.89 -684.5844010859171 2.07 -684.5720890582877 1.85 -684.6223189497679 2.39
Conf 13 -684.734282837475 9.24 -684.585363348252 5.75 -684.5734825034122 8.10 -684.6222314683451 2.18
Conf 29 -684.733031441986 2.45 -684.5849053702023 3.54 -684.5728759853193 4.26 -684.6221857402805 2.08
Conf 19 -684.733471951317 3.91 -684.5845773396845 2.50 -684.5724106629473 2.60 -684.6221595804298 2.02
Conf 11 -684.733833428864 5.74 -684.5850820684119 4.27 -684.5731036585762 5.42 -684.6221445002392 1.99
Conf 52 -684.732744667148 1.81 -684.5841470146656 1.59 -684.5719492132737 1.60 -684.6221159178759 1.93
Conf 23 -684.732136115968 0.95 -684.5841606082828 1.61 -684.571848349222 1.43 -684.6220573446834 1.81
Conf 7 -684.731798699216 0.66 -684.5838379996203 1.14 -684.571449812029 0.94 -684.6219977965121 1.70
Conf 30 -684.731322234932 0.40 -684.5836846478508 0.97 -684.5712330667764 0.75 -684.6218433615903 1.45
Conf 22 -684.733882291767 6.04 -684.5849307715072 3.64 -684.573094128273 5.37 -684.621838298106 1.44
Conf 10 -684.73167947606 0.59 -684.583710210554 1.00 -684.5712361775193 0.75 -684.6218211328771 1.41
Conf 5 -684.731809382019 0.67 -684.5837718398293 1.07 -684.5712559822257 0.77 -684.6216541582249 1.18
Conf 16 -684.733348155037 3.43 -684.5843639202901 1.99 -684.5724594464035 2.74 -684.6213217890465 0.83
Conf 20 -684.731319120488 0.40 -684.5831120370635 0.53 -684.5707420236994 0.44 -684.6212694290773 0.79
Conf 6 -684.732290889698 1.12 -684.5836220216956 0.91 -684.5713556379715 0.85 -684.6212186957739 0.75
Conf 15 -684.731298265214 0.39 -684.5831775926875 0.57 -684.5707946654892 0.47 -684.6210660519363 0.63
Conf 4 -684.730268194067 0.13 -684.582085418691 0.18 -684.5697294190503 0.15 -684.61994172331 0.19
Conf 31 -684.732438209736 1.31 -684.5836735675665 0.96 -684.5714615765891 0.95 -684.6213148903569 0.83
Conf 33 -684.730969762578 0.28 -684.5827068640466 0.34 -684.5703838829255 0.30 -684.6206109007242 0.39
Conf 18 -684.729908951754 0.09 -684.5816047500437 0.11 -684.5693712183205 0.10 -684.6191962529265 0.09
Conf 47 -684.731135334676 0.33 -684.5832986813075 0.65 -684.5707938424092 0.47 -684.6214024538415 0.91
Conf 48 -684.73168850708 0.59 -684.5833585392937 0.69 -684.5711056252647 0.65 -684.6211562055728 0.70
Conf 45 -684.731675821631 0.58 -684.5833434845504 0.68 -684.5711558316432 0.69 -684.6210399878897 0.62
Conf 59 -684.73125574206 0.37 -684.5831411522411 0.55 -684.5707518951099 0.45 -684.6210313363448 0.61
Conf 60 -684.732920527237 2.18 -684.5839604182852 1.30 -684.5720484072652 1.77 -684.6209148050809 0.54
Conf 55 -684.730853210096 0.24 -684.5827996068246 0.38 -684.5704752544692 0.33 -684.6207093077286 0.43
Conf 39 -684.731374148663 0.42 -684.5825609359598 0.30 -684.5704923495786 0.34 -684.6202409980564 0.26
Conf 42 -684.733441488013 3.79 -684.5844763443108 2.25 -684.5725678312086 3.07 -684.6214282451197 0.93
Conf 41 -684.732677862196 1.69 -684.583780334509 1.07 -684.5716709246207 1.19 -684.6209447173927 0.56
Conf 51 -684.729863757107 0.09 -684.5814144589004 0.09 -684.5691211736447 0.08 -684.6188277579646 0.06
Conf 68 -684.73079978842 0.23 -684.5827443626143 0.36 -684.5703430621174 0.29 -684.6208837331751 0.52
Conf 89 -684.731044615311 0.30 -684.5829698022989 0.46 -684.5705997593151 0.38 -684.6212745951594 0.79
Conf 112 -684.731612155043 0.55 -684.5828023140278 0.38 -684.5707210482288 0.43 -684.6204113318081 0.32
Conf 71 -684.729323346729 0.05 -684.5813003620303 0.08 -684.568922392965 0.06 -684.6192348188287 0.09
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------ ------------------ ------------------ ------------------
298.15 -684.7335644931289 -684.5850282851541 -684.5728510119255 -684.6228770508599
----------------------------------------
Spectra convolution
----------------------------------------
-----------------------------------
IR Spectra convolution
-----------------------------------
Using default parameters, Reference IR Spectra not found
Shift: 1 FWHM: 10
-----------------------------------
VCD Spectra convolution
-----------------------------------
Using default parameters, Reference VCD Spectra not found
Shift: 1 FWHM: 10
โ No calculation of UV graphs. Skipping
โ No calculation of ECD graphs. Skipping
โ Sprectra convolution completed in 0.3207s
Protocol 1 completed in 3:24:59.701128
Active: 45 | Deactivated: 23
======================================================================
END PROTOCOL 1
======================================================================
======================================================================
PROTOCOL 2 - SP
======================================================================
Level: wB97X-D4rev/def2-QZVPP
Active conformers: 45
======================================================================
001. โ CONF 001 | Protocol 2
โ E = -685.31971450 Eh | Time: 110.9s
002. โ CONF 003 | Protocol 2
โ E = -685.31799534 Eh | Time: 120.5s
[...]
Total elapsed time for protocol 2: 1:25:40.446387
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ----------------- ------------------- ------------------ ---------- --------------- --------- ------------------ -----------
1 -685.319714502616 0.11078618968633691 -685.2089283129296 0.05793 nan nan 110.92
3 -685.317995339016 0.10999790498283346 -685.2079974340331 0.05984 nan nan 120.50
4 -685.315682557446 0.11032647075694513 -685.2053560866891 0.05627 nan nan 111.97
[...]
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Filtering conformers above 6 kcal/mol energy window
โ No conformers above threshold
No conformers deactivated by similarity check
โ Pruning completed in 0.0067s
Initial: 45 โ Final: 45 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] โG [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ----------------- ------------------- ------------------ ---------- --------------- --------- ------------------ -----------
9 -685.32009796484 0.11044178749125422 -685.2096561773487 0.06062 0.00 16.69 109.23
36 -685.319769173968 0.11034965162559729 -685.2094195223424 0.06045 0.15 12.99 108.83
1 -685.319714502616 0.11078618968633691 -685.2089283129296 0.05793 0.46 7.72 110.92
21 -685.318903971546 0.11001511261474661 -685.2088888589312 0.06079 0.48 7.40 118.59
43 -685.318371479997 0.10996062930803419 -685.208410850689 0.05831 0.78 4.46 111.15
8 -685.318510425123 0.11014181074847329 -685.2083686143745 0.05792 0.81 4.27 109.10
35 -685.318552897217 0.11042692433477441 -685.2081259728823 0.05780 0.96 3.30 110.28
3 -685.317995339016 0.10999790498283346 -685.2079974340331 0.05984 1.04 2.88 120.50
24 -685.318332712426 0.11046737228207348 -685.2078653401439 0.05812 1.12 2.50 106.48
49 -685.317398554083 0.10956784819984478 -685.2078307058831 0.05524 1.15 2.41 120.04
58 -685.317890824932 0.11011943635026 -685.2077713885817 0.05822 1.18 2.27 108.50
29 -685.318567404048 0.11084570170544339 -685.2077217023426 0.05746 1.21 2.15 121.59
80 -685.317960198245 0.1102592158420066 -685.207700982403 0.05806 1.23 2.10 120.31
10 -685.317519593746 0.10985834318285015 -685.2076612505632 0.05946 1.25 2.02 106.78
19 -685.318930543435 0.1113123708872763 -685.2076181725478 0.05786 1.28 1.93 108.20
30 -685.317076862248 0.10947887334168627 -685.2075979889063 0.05642 1.29 1.89 111.84
52 -685.318225593783 0.11062874927210942 -685.2075968445109 0.05765 1.29 1.88 113.13
23 -685.317620924531 0.11007877128463406 -685.2075421532463 0.05647 1.33 1.78 111.07
7 -685.317321928401 0.10980090270390974 -685.2075210256971 0.05519 1.34 1.74 121.66
13 -685.319519466402 0.11205136912985836 -685.2074680972721 0.05724 1.37 1.64 123.43
11 -685.319092822957 0.11168892862485791 -685.2074038943322 0.05911 1.41 1.53 113.75
22 -685.319225828119 0.11204399366101825 -685.207181834458 0.05704 1.55 1.21 121.37
47 -685.316838085898 0.10973288083448551 -685.2071052050635 0.05554 1.60 1.12 110.27
89 -685.31683994055 0.10977002015158632 -685.2070699203985 0.05580 1.62 1.08 121.62
5 -685.317118030773 0.11015522379409504 -685.2069628069789 0.05797 1.69 0.96 113.77
31 -685.318080206051 0.11112331937908948 -685.206956886672 0.05804 1.69 0.96 107.77
48 -685.317321241784 0.11053230150719173 -685.2067889402769 0.05965 1.80 0.80 118.38
20 -685.316779142598 0.11004969141072252 -685.2067294511872 0.05496 1.84 0.75 120.95
16 -685.318752120041 0.11202636599045945 -685.2067257540506 0.05896 1.84 0.75 110.68
15 -685.316934755705 0.11023221327775445 -685.2067025424273 0.05989 1.85 0.73 118.69
59 -685.316922428206 0.1102244057151438 -685.2066980224909 0.05976 1.86 0.73 121.78
42 -685.318682569395 0.11201324289334025 -685.2066693265017 0.05934 1.87 0.70 110.89
45 -685.317291132863 0.11063583374129848 -685.2066552991217 0.05639 1.88 0.69 112.28
55 -685.316737441477 0.1101439023674402 -685.2065935391096 0.05634 1.92 0.65 112.70
68 -685.316394322083 0.10991605524486658 -685.2064782668382 0.05509 1.99 0.58 122.24
6 -685.317487517239 0.11107219392408751 -685.2064153233149 0.05779 2.03 0.54 110.44
60 -685.318311427381 0.11200572215602733 -685.206305705225 0.05918 2.10 0.48 119.91
33 -685.316619617622 0.11035886185379695 -685.2062607557682 0.05943 2.13 0.46 118.90
39 -685.316987745366 0.11113315060663354 -685.2058545947593 0.05958 2.39 0.30 109.11
41 -685.317585530754 0.11173314480333829 -685.2058523859506 0.05768 2.39 0.30 112.64
4 -685.315682557446 0.11032647075694513 -685.2053560866891 0.05627 2.70 0.18 111.97
18 -685.316060278243 0.11071269882756951 -685.2053475794154 0.05566 2.70 0.17 108.55
112 -685.316318384567 0.11120082323486713 -685.2051175613321 0.05756 2.85 0.14 112.44
71 -685.315050364561 0.11008852790030232 -685.2049618366607 0.05462 2.95 0.12 110.37
51 -685.315491867108 0.11103599914235929 -685.2044558679656 0.05491 3.26 0.07 113.17
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer โE [Eh] Boltzamnn Pop. on โE โ(E+ZPVE) [Eh] Boltzamnn Pop. on โ(E+ZPVE) โH [Eh] Boltzamnn Pop. on โH โG [Eh] Boltzamnn Pop. on โG
----------- ----------------- ---------------------- ------------------ ----------------------------- ------------------ ---------------------- ------------------ ----------------------
Conf 9 -685.32009796484 13.91 -685.1717186063796 14.72 -685.1594311169009 13.79 -685.2096561773487 16.69
Conf 36 -685.319769173968 9.81 -685.1714804865791 11.43 -685.1591449748898 10.18 -685.2094195223424 12.99
Conf 1 -685.319714502616 9.26 -685.1712026231447 8.52 -685.1590420098415 9.13 -685.2089283129296 7.72
Conf 21 -685.318903971546 3.92 -685.1708371549022 5.78 -685.1583406187026 4.34 -685.2088888589312 7.40
Conf 43 -685.318371479997 2.23 -685.1703984782962 3.63 -685.1579398337083 2.84 -685.208410850689 4.46
Conf 8 -685.318510425123 2.59 -685.1702495085975 3.10 -685.157853843592 2.59 -685.2083686143745 4.27
Conf 35 -685.318552897217 2.70 -685.1702012640567 2.95 -685.1579162616624 2.77 -685.2081259728823 3.30
Conf 3 -685.317995339016 1.50 -685.1699105020663 2.17 -685.1575373481936 1.85 -685.2079974340331 2.88
Conf 24 -685.318332712426 2.14 -685.1699474762931 2.25 -685.1576354486638 2.06 -685.2078653401439 2.50
Conf 49 -685.317398554083 0.80 -685.1695858898196 1.54 -685.1570502154259 1.11 -685.2078307058831 2.41
Conf 58 -685.317890824932 1.34 -685.1697818394055 1.89 -685.1574304422202 1.66 -685.2077713885817 2.27
Conf 29 -685.318567404048 2.75 -685.1704413322643 3.80 -685.1584119473814 4.68 -685.2077217023426 2.15
Conf 80 -685.317960198245 1.44 -685.1697142037175 1.76 -685.1573945129263 1.59 -685.207700982403 2.10
Conf 10 -685.317519593746 0.90 -685.1695503282401 1.48 -685.1570762952053 1.14 -685.2076612505632 2.02
Conf 19 -685.318930543435 4.04 -685.1700359318025 2.47 -685.1578692550653 2.63 -685.2076181725478 1.93
Conf 30 -685.317076862248 0.57 -685.1694392751667 1.31 -685.1569876940923 1.04 -685.2075979889063 1.89
Conf 52 -685.318225593783 1.91 -685.1696279413006 1.61 -685.1574301399087 1.65 -685.2075968445109 1.88
Conf 23 -685.317620924531 1.01 -685.1696454168457 1.64 -685.1573331577849 1.49 -685.2075421532463 1.78
Conf 7 -685.317321928401 0.73 -685.1693612288053 1.21 -685.156973041214 1.02 -685.2075210256971 1.74
Conf 13 -685.319519466402 7.53 -685.170599977179 4.50 -685.1587191323391 6.48 -685.2074680972721 1.64
Conf 11 -685.319092822957 4.79 -685.1703414625049 3.42 -685.1583630526692 4.45 -685.2074038943322 1.53
Conf 22 -685.319225828119 5.52 -685.1702743078591 3.19 -685.158437664625 4.81 -685.207181834458 1.21
Conf 47 -685.316838085898 0.44 -685.1690014325295 0.83 -685.1564965936312 0.62 -685.2071052050635 1.12
Conf 89 -685.31683994055 0.44 -685.1687651275379 0.64 -685.1563950845541 0.55 -685.2070699203985 1.08
Conf 5 -685.317118030773 0.59 -685.1690804885833 0.90 -685.1565646309797 0.66 -685.2069628069789 0.96
Conf 31 -685.318080206051 1.64 -685.1693155638816 1.15 -685.1571035729041 1.17 -685.206956886672 0.96
Conf 48 -685.317321241784 0.73 -685.1689912739978 0.82 -685.1567383599688 0.79 -685.2067889402769 0.80
Conf 20 -685.316779142598 0.41 -685.1685720591735 0.52 -685.1562020458093 0.45 -685.2067294511872 0.75
Conf 16 -685.318752120041 3.34 -685.1697678852942 1.86 -685.1578634114076 2.62 -685.2067257540506 0.75
Conf 15 -685.316934755705 0.49 -685.1688140831785 0.68 -685.1564311559802 0.57 -685.2067025424273 0.73
Conf 59 -685.316922428206 0.48 -685.1688078383871 0.67 -685.1564185812559 0.57 -685.2066980224909 0.73
Conf 42 -685.318682569395 3.10 -685.1697174256929 1.77 -685.1578089125907 2.47 -685.2066693265017 0.70
Conf 45 -685.317291132863 0.71 -685.1689587957824 0.79 -685.1567711428752 0.82 -685.2066552991217 0.69
Conf 55 -685.316737441477 0.40 -685.1686838382055 0.59 -685.1563594858502 0.53 -685.2065935391096 0.65
Conf 68 -685.316394322083 0.27 -685.1683388962774 0.41 -685.1559375957805 0.34 -685.2064782668382 0.58
Conf 6 -685.317487517239 0.87 -685.1688186492366 0.68 -685.1565522655125 0.65 -685.2064153233149 0.54
Conf 60 -685.318311427381 2.09 -685.1693513184292 1.20 -685.1574393074093 1.67 -685.206305705225 0.48
Conf 33 -685.316619617622 0.35 -685.1683567190906 0.42 -685.1560337379696 0.38 -685.2062607557682 0.46
Conf 39 -685.316987745366 0.52 -685.1681745326628 0.34 -685.1561059462815 0.41 -685.2058545947593 0.30
Conf 41 -685.317585530754 0.97 -685.1686880030669 0.59 -685.1565785931786 0.67 -685.2058523859506 0.30
Conf 4 -685.315682557446 0.13 -685.1674997820701 0.17 -685.1551437824294 0.15 -685.2053560866891 0.18
Conf 18 -685.316060278243 0.19 -685.1677560765326 0.22 -685.1555225448094 0.22 -685.2053475794154 0.17
Conf 112 -685.316318384567 0.25 -685.1675085435519 0.17 -685.1554272777529 0.20 -685.2051175613321 0.14
Conf 71 -685.315050364561 0.07 -685.1670273798624 0.10 -685.154649410797 0.09 -685.2049618366607 0.12
Conf 51 -685.315491867108 0.11 -685.1670425689015 0.10 -685.1547492836457 0.10 -685.2044558679656 0.07
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------ ------------------ ------------------ ------------------
298.15 -685.3189396413827 -685.1704615681656 -685.1582465923802 -685.2083572750538
----------------------------------------
Spectra convolution
----------------------------------------
โ No calculation of IR graphs. Skipping
โ No calculation of VCD graphs. Skipping
โ No calculation of UV graphs. Skipping
โ No calculation of ECD graphs. Skipping
โ Sprectra convolution completed in 0.0848s
Protocol 2 completed in 1:25:40.547515
Active: 45 | Deactivated: 0
======================================================================
END PROTOCOL 2
======================================================================
======================================================================
Calculation COMPLETED
======================================================================
Total elapsed time: 4:52:39.33862
Final conformers: 45
======================================================================
**********************************************************************
CALCULATIONS COMPLETED SUCCESSFULLY
**********************************************************************
The protocol effectively reduces the number of structures by identifying duplicates and high-energy conformers.
The table below summarizes the retention rates achieved using this protocol on various flexible molecules, demonstrating the efficiency of the pruning strategy (results from Table 1 of the manuscript).
Molecule |
Starting Ensemble |
Protocol 1 |
Protocol 2 |
Protocol 3 |
Final Retention Rate |
|---|---|---|---|---|---|
Diethyl Phthalate |
156 |
151 |
35 |
35 |
22 % |
Guaiol |
118 |
109 |
34 |
34 |
29 % |
Penicillin V |
136 |
71 |
12 |
12 |
9 % |
Permethrin |
304 |
304 |
101 |
101 |
33 % |
Rivaroxaban |
110 |
110 |
30 |
30 |
27 % |
Sitagliptin |
428 |
343 |
142 |
142 |
33 % |
Tamiflu |
836 |
527 |
100 |
99 |
12 % |
Ascorbic acid |
134 |
68 |
45 |
45 |
33 % |