Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 53 53 742 (5D, 7F) def2TZVPP 102 C1[X(C14H22)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3362,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0112;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0546;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.401,2.8683,.3305;-3.767,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6722;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.108,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0284;3.9102,-1.9646,.7569;4.2323,-.4814,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_826_G-TS-cyclooctyne-fo-2.00_tight_redo_stableSP/Gau-20342.inp" -scrdir="/fast/scratch/foo/job_826_G-TS-cyclooctyne-fo-2.00_tight_redo_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 834 A 742 A 1088 834 900.5189352550 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Grimme-D2 -0.0298365483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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3.586611 1.104586 2.698654 3.052240 2.744988 4.330995 4.331649 2.178707 0.000000 4.152447 3.434731 4.297219 2.135609 3.600359 4.231317 4.458832 1.101373 2.245973 2.684633 3.460844 4.860664 5.389932 2.136075 1.751894 0.000000 4.405466 5.102489 3.396606 4.603120 5.506828 6.068486 2.146676 3.530057 5.546102 4.621086 1.102717 2.455260 2.461337 2.158706 3.676632 4.153411 0.000000 3.506290 4.097688 2.770765 3.894661 4.204241 5.168917 2.163972 2.788191 4.789334 4.310172 1.103304 3.075141 2.462617 2.165244 2.431991 3.569778 1.764148 0.000000 3.647431 3.776971 3.163323 2.752847 4.497719 4.512007 2.754562 2.180092 3.582556 2.374069 2.170162 2.624707 3.782849 1.104864 3.063988 2.667573 2.602974 3.070279 0.000000 4.564257 4.558809 4.070886 3.473728 4.924589 5.483341 3.475958 2.142470 4.097220 3.576354 2.126024 3.720222 4.269081 1.101751 2.669864 2.219550 2.292613 2.580008 1.753381 0.000000 2.047875 2.849379 2.798515 4.270260 3.102389 2.815417 4.176745 5.079671 4.958393 4.504159 5.189243 4.653024 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C14H22 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3361,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0111;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0547;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.4011,2.8683,.3305;-3.7669,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6721;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.1079,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0283;3.9102,-1.9646,.7569;4.2323,-.4813,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; 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2.66093 2.67879 2.68105 2.69508 2.70192 2.71473 2.72270 2.73805 2.74275 2.74945 2.75675 2.76318 2.77174 2.77779 2.78709 2.79767 2.80911 2.82369 2.82996 2.83706 2.84303 2.85658 2.86687 2.86717 2.87490 2.88997 2.90170 2.91123 2.91786 2.92398 2.92755 2.93293 2.94023 2.94868 2.95818 2.95870 2.96880 2.97491 2.98419 3.00287 3.00420 3.01906 3.02319 3.04228 3.05737 3.07152 3.07665 3.08006 3.09990 3.10438 3.11452 3.12469 3.12912 3.13797 3.14191 3.15706 3.16220 3.16544 3.17364 3.17800 3.18144 3.19038 3.19182 3.20546 3.20951 3.21005 3.21780 3.22201 3.23002 3.24368 3.24670 3.25005 3.26038 3.27305 3.27961 3.28409 3.28894 3.29394 3.29903 3.30399 3.31464 3.32929 3.33225 3.33858 3.34014 3.34438 3.35523 3.36368 3.37430 3.37696 3.38003 3.39455 3.39908 3.40399 3.41276 3.42773 3.43579 3.43921 3.45024 3.46754 3.47404 3.47905 3.48751 3.49107 3.50122 3.50664 3.51391 3.53485 3.54481 3.54871 3.55287 3.56174 3.56392 3.56469 3.58030 3.59800 3.60521 3.61273 3.62018 3.62690 3.63391 3.64476 3.64805 3.65420 3.65680 3.66752 3.67743 3.68522 3.70019 3.70256 3.70598 3.71508 3.72279 3.73187 3.73799 3.74226 3.74560 3.74887 3.75456 3.76807 3.77697 3.78094 3.78432 3.78750 3.79505 3.81601 3.82019 3.82821 3.83308 3.85192 3.86055 3.86731 3.87308 3.87601 3.87990 3.90606 3.90727 3.91260 3.91878 3.92176 3.92643 3.93487 3.94305 3.95743 3.95859 3.96866 3.97334 3.98731 3.99247 4.00618 4.01723 4.02130 4.03133 4.03983 4.04641 4.05141 4.06187 4.06865 4.07343 4.08677 4.09266 4.09484 4.10728 4.11247 4.11991 4.12622 4.12948 4.13411 4.14616 4.14803 4.16219 4.17035 4.17503 4.17823 4.18920 4.19798 4.20611 4.20852 4.21955 4.22957 4.23667 4.23974 4.25245 4.26236 4.26623 4.26792 4.27268 4.27907 4.29062 4.29724 4.30478 4.31430 4.32131 4.32717 4.33093 4.33380 4.35158 4.35679 4.36288 4.36460 4.37509 4.37534 4.38963 4.39879 4.40751 4.40852 4.41835 4.42612 4.43059 4.45051 4.45745 4.46325 4.46912 4.47515 4.48262 4.49571 4.50527 4.51142 4.53782 4.53997 4.55265 4.55437 4.56348 4.57165 4.58612 4.59445 4.61650 4.61900 4.62269 4.63025 4.64810 4.66248 4.66791 4.68279 4.68835 4.69107 4.70952 4.72051 4.72209 4.72868 4.74311 4.74766 4.75936 4.77158 4.77944 4.79150 4.80829 4.82835 4.83405 4.84705 4.85509 4.86147 4.88041 4.88759 4.89789 4.90857 4.92029 4.93386 4.94554 4.95686 4.95990 4.96782 4.97200 4.97988 4.98810 4.99145 5.00394 5.01105 5.02058 5.04211 5.04499 5.06340 5.07417 5.07997 5.09278 5.10641 5.12095 5.12803 5.13719 5.14830 5.15439 5.18260 5.18731 5.19644 5.21358 5.21639 5.22372 5.23811 5.24183 5.25611 5.27046 5.28050 5.29379 5.31367 5.33190 5.34134 5.36990 5.38231 5.39517 5.40622 5.42774 5.43794 5.45957 5.48464 5.48985 5.49116 5.51360 5.51567 5.52749 5.53317 5.53885 5.55206 5.55606 5.57503 5.59501 5.59677 5.60447 5.62485 5.63381 5.63602 5.64714 5.65219 5.65871 5.66479 5.69367 5.70387 5.72642 5.73197 5.73919 5.74907 5.77762 5.78832 5.79296 5.80880 5.83003 5.84456 5.85671 5.86821 5.88489 5.90183 5.91416 5.93661 5.95134 5.98069 6.00673 22.95097 23.01936 23.30307 23.31518 23.41325 23.43550 23.47316 23.50792 23.51755 23.56496 23.57474 23.62468 23.65800 23.80859 -10.29928 -10.29283 -10.29166 -10.28595 -10.28339 -10.27924 -10.27888 -10.27788 -10.27632 -10.27404 -10.27366 -10.27303 -10.27155 -10.26085 -0.94401 -0.91876 -0.88092 -0.85769 -0.83901 -0.79889 -0.76781 -0.76541 -0.69580 -0.68910 -0.68041 -0.65937 -0.59860 -0.58158 -0.57008 -0.55808 -0.54171 -0.53053 -0.52339 -0.51845 -0.51289 -0.49172 -0.48317 -0.47393 -0.46608 -0.46092 -0.45267 -0.43349 -0.43129 -0.42582 -0.42273 -0.40379 -0.39365 -0.39103 -0.38680 -0.37612 -0.32673 -0.31702 -0.24509 0.02832 0.10411 0.11251 0.12139 0.12876 0.13056 0.13981 0.14327 0.15010 0.15144 0.16635 0.16982 0.17222 0.17841 0.18235 0.18259 0.19217 0.19514 0.19936 0.20597 0.21204 0.21401 0.22816 0.23292 0.23856 0.24750 0.25681 0.26141 0.27054 0.27446 0.27920 0.28513 0.28806 0.29625 0.30331 0.30606 0.31475 0.32012 0.32501 0.32719 0.33150 0.33593 0.34421 0.34901 0.35005 0.36630 0.36945 0.37504 0.38212 0.39653 0.40211 0.40485 0.42298 0.42619 0.43379 0.43711 0.44642 0.45312 0.45685 0.45957 0.46605 0.47641 0.48112 0.48480 0.48803 0.49161 0.49653 0.49811 0.50030 0.50490 0.50764 0.51171 0.51575 0.51629 0.52095 0.52594 0.53082 0.53332 0.53738 0.54162 0.54476 0.54828 0.55184 0.55634 0.55735 0.56329 0.56634 0.57371 0.57575 0.58223 0.58812 0.59162 0.59520 0.59936 0.60547 0.60671 0.62617 0.63035 0.64299 0.65085 0.65524 0.67666 0.68924 0.70246 0.72040 0.72200 0.74203 0.75172 0.75408 0.76773 0.78777 0.79164 0.79849 0.81218 0.81422 0.82804 0.83256 0.84164 0.84824 0.85199 0.87702 0.88062 0.89412 0.89886 0.90398 0.91567 0.92786 0.93660 0.94406 0.94941 0.95206 0.95883 0.96448 0.97973 0.98677 0.99380 0.99766 1.00639 1.01744 1.01996 1.02436 1.03692 1.04138 1.04932 1.05520 1.06091 1.06699 1.07177 1.07995 1.09125 1.09393 1.09975 1.11474 1.13090 1.13747 1.14268 1.15312 1.15936 1.16115 1.16640 1.17158 1.17435 1.18511 1.19283 1.19616 1.19942 1.20264 1.21353 1.21608 1.22382 1.22579 1.23019 1.23924 1.24614 1.25156 1.25333 1.27162 1.27356 1.27657 1.28441 1.28899 1.30265 1.30526 1.30747 1.32073 1.32213 1.33823 1.35662 1.36312 1.36404 1.37664 1.38174 1.39017 1.39310 1.40081 1.40386 1.41289 1.42414 1.42978 1.44020 1.44847 1.45824 1.46770 1.47387 1.47530 1.47886 1.48275 1.49328 1.49538 1.50541 1.51045 1.52231 1.52839 1.53545 1.53896 1.54797 1.55227 1.55356 1.55919 1.56679 1.57377 1.58088 1.58112 1.58991 1.59572 1.60086 1.61439 1.61978 1.62578 1.63314 1.64938 1.65419 1.66324 1.67103 1.67608 1.67777 1.68690 1.69251 1.69508 1.70118 1.71880 1.72599 1.73853 1.74757 1.75264 1.76534 1.76984 1.78060 1.79060 1.79614 1.80662 1.82277 1.82445 1.83672 1.84354 1.85788 1.86996 1.89543 1.90417 1.93016 1.93295 1.94420 1.96066 1.97585 1.98291 1.99008 2.01585 2.04638 2.06956 2.07274 2.09729 2.10696 2.12671 2.14357 2.16063 2.16426 2.19409 2.21589 2.22629 2.26414 2.29663 2.30491 2.32696 2.35047 2.37088 2.37701 2.39901 2.40733 2.42782 2.44903 2.45272 2.47162 2.48299 2.49450 2.51578 2.52471 2.53992 2.55423 2.56009 2.58057 2.59101 2.60309 2.60688 2.61074 2.62186 2.62610 2.63710 2.64506 2.64716 2.65197 2.66114 2.67840 2.68134 2.69543 2.69965 2.71535 2.72206 2.73804 2.74287 2.74774 2.75710 2.76428 2.77225 2.77911 2.78717 2.79888 2.80929 2.82442 2.83058 2.83821 2.84283 2.85642 2.86620 2.86845 2.87479 2.88979 2.90198 2.91246 2.91728 2.92449 2.92755 2.93498 2.94109 2.94743 2.95860 2.96085 2.96798 2.97719 2.98443 3.00233 3.00329 3.01607 3.02403 3.03988 3.05716 3.07121 3.07633 3.08044 3.10060 3.10445 3.11502 3.12354 3.13119 3.13831 3.14374 3.15788 3.16199 3.16534 3.17299 3.17825 3.18195 3.19005 3.19235 3.20516 3.20878 3.21057 3.21806 3.22026 3.22953 3.24220 3.24570 3.24994 3.26055 3.27411 3.27981 3.28444 3.28978 3.29576 3.29936 3.30515 3.31301 3.32964 3.33180 3.33978 3.34036 3.34332 3.35693 3.36396 3.37400 3.37776 3.38323 3.39545 3.39828 3.40170 3.41227 3.42894 3.43387 3.43932 3.44773 3.46667 3.47330 3.47860 3.48776 3.49150 3.50073 3.50630 3.51297 3.53362 3.54393 3.54845 3.55293 3.56254 3.56367 3.56515 3.58167 3.59730 3.60441 3.61149 3.61957 3.62673 3.63369 3.64378 3.64802 3.65511 3.65557 3.66757 3.67682 3.68541 3.70066 3.70346 3.70514 3.71577 3.72283 3.73189 3.73864 3.74223 3.74522 3.74908 3.75482 3.76717 3.77543 3.78015 3.78442 3.78529 3.79300 3.81598 3.81938 3.82712 3.83309 3.85070 3.86105 3.86802 3.87304 3.87625 3.88008 3.90585 3.90680 3.91167 3.91845 3.92140 3.92674 3.93549 3.94388 3.95772 3.95846 3.96779 3.97254 3.98719 3.99229 4.00652 4.01656 4.02152 4.03098 4.03999 4.04467 4.05069 4.06140 4.06894 4.07412 4.08656 4.09275 4.09541 4.10745 4.11264 4.11936 4.12633 4.12942 4.13385 4.14693 4.14730 4.16231 4.17083 4.17457 4.17731 4.18936 4.19855 4.20608 4.20858 4.21995 4.23031 4.23683 4.23993 4.25236 4.26240 4.26602 4.26802 4.27176 4.27909 4.29103 4.29733 4.30450 4.31425 4.32167 4.32594 4.33103 4.33469 4.35150 4.35723 4.36309 4.36500 4.37466 4.37488 4.38959 4.39760 4.40751 4.40885 4.41883 4.42616 4.43118 4.45062 4.45771 4.46317 4.46936 4.47479 4.48198 4.49501 4.50562 4.51125 4.53764 4.54015 4.55122 4.55424 4.56395 4.57070 4.58583 4.59436 4.61684 4.61742 4.62170 4.63027 4.64828 4.66240 4.66749 4.68134 4.68771 4.69068 4.70903 4.72037 4.72247 4.72807 4.74330 4.74770 4.75937 4.77163 4.77926 4.79065 4.80876 4.82903 4.83427 4.84733 4.85549 4.85968 4.88016 4.88598 4.89743 4.90858 4.92075 4.93432 4.94571 4.95677 4.95964 4.96824 4.97056 4.98002 4.98821 4.99049 5.00355 5.01092 5.02019 5.04240 5.04414 5.06329 5.07337 5.07813 5.09265 5.10597 5.12121 5.12868 5.13768 5.14793 5.15378 5.18308 5.18664 5.19669 5.21258 5.21660 5.22372 5.23838 5.24136 5.25646 5.27067 5.28006 5.29410 5.31351 5.33267 5.34080 5.36884 5.38357 5.39416 5.40576 5.42811 5.43827 5.45996 5.48475 5.49000 5.49217 5.51295 5.51429 5.52634 5.53335 5.53925 5.55217 5.55622 5.57548 5.59541 5.59699 5.60467 5.62524 5.63467 5.63627 5.64724 5.65134 5.65868 5.66371 5.69312 5.70361 5.72583 5.73160 5.73937 5.74928 5.77888 5.78773 5.79342 5.80954 5.82986 5.84516 5.85688 5.86864 5.88486 5.90202 5.91473 5.93778 5.95118 5.98171 6.00729 22.94775 23.01301 23.30307 23.31508 23.41355 23.43615 23.47495 23.50839 23.51902 23.56464 23.57401 23.62632 23.65761 23.81341 1-A. -0.9491 -0.2221 -0.1569 0.9873 -87.9554 -85.9147 -88.2325 -1.3842 -1.0006 1.1767 -0.5878 1.4528 -0.8650 -1.3842 -1.0006 1.1767 -22.1465 -1.2204 -2.2345 -4.4885 1.1653 -2.0671 0.2823 1.5030 0.3846 -1.6129 -4004.9580 -963.0276 -346.5302 -10.6091 -14.1803 -13.4029 3.3244 -9.6007 2.8298 -812.4111 -713.8318 -219.8845 7.3701 -3.0338 2.2758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 829 829 829 829 829 MxSgAt= 36 MxSgA2= 36. 1 open 1 0 1 -546.346569381717 -546.441794853263 -0.095225471546 -546.533316381348 -0.091521528085 -546.549160986841 -0.015844605493 -546.550718697524 -0.001557710683 -546.551832943501 -0.001114245978 -546.552299858160 -0.000466914658 -546.552595859803 -0.000296001644 -546.552726529974 -0.000130670171 -546.552778655053 -0.000052125079 -546.552795570347 -0.000016915293 -546.552802842412 -0.000007272066 -546.552809514119 -0.000006671706 -546.552817481367 -0.000007967248 -546.552818162219 -0.000000680853 -546.552768853050 0.000049309170 -546.552785458318 -0.000016605268 -546.552785518448 -0.000000060130 -546.552785524059 -0.000000005612 -546.552785528229 -0.000000004170 -546.552785529982 -0.000000001753 -546.552785531510 -0.000000001528 -546.552785531904 -0.000000000394 -546.552785532028 -0.000000000124 -546.552785532080 -0.000000000052 -546.552785532111 -0.000000000031 -546.552785532153 -0.000000000042 -546.552785532151 0.000000000002 -546.552785532 28 0.4744 5.431412150172e+02 -3.067051625191e+03 1.076868525935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423056810 LenY= 64422360420 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.08975 0.03590 0.05316 -0.00749 -0.00163 -0.00183 -0.01071 0.00006 -0.00042 0.00006 0.02740 0.00144 0.00895 0.00016 0.00007 0.00041 0.00119 -0.00042 0.00002 -0.00005 0.01436 -0.04706 -0.09483 -0.05352 -0.01358 0.03580 0.00116 0.00060 0.02597 0.00707 0.00058 -0.00074 -0.00069 -0.00811 -0.00549 -0.00070 -50.45050 20.18057 29.87890 -4.21128 -3.65379 -4.09742 -6.02119 0.03231 -0.94307 0.12749 15.39868 3.21416 20.00702 0.08786 0.15005 0.91729 2.65196 -0.93167 0.04059 -0.11738 8.07337 -26.45394 -53.30555 -30.08564 -30.34729 20.12374 2.59419 1.33029 14.59818 15.79204 1.30093 -1.65464 -1.54849 -18.13180 -12.26141 -1.56092 -18.00199 7.20093 10.66154 -1.50269 -1.30376 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-546.5527855 S2=0.474419 S2-1=0. S2A=0.056484 RMSD=5.494e-09 Dipole=-0.3734169,-0.0873977,-0.0617468 Quadrupole=-0.4370505,1.0801269,-0.6430764,-1.0290881,-0.7439233,0.874845 PG=C01 [X(C14H22)] 0 -0.336149 -0.26476 -0.120672 0 -0.796391 -1.63554 -0.471534 0 -0.807692 0.823801 0.252719 0 -2.223863 -1.90948 0.011146 0 -0.741239 -1.755197 -1.568904 0 -0.112943 -2.394165 -0.054652 0 -1.757299 1.867086 0.627477 0 -3.327443 -0.986657 -0.54386 0 -2.46781 -2.949123 -0.26314 0 -2.238313 -1.875626 1.1139 0 -3.132493 1.605172 -0.012292 0 -1.85839 1.891223 1.726629 0 -1.401054 2.868321 0.330538 0 -3.766947 0.23939 0.290359 0 -3.056038 -0.658505 -1.563059 0 -4.225175 -1.611671 -0.672146 0 -3.816851 2.397059 0.334917 0 -3.046493 1.729967 -1.105137 0 -3.655347 0.012421 1.365884 0 -4.850328 0.360786 0.130972 0 1.696893 -0.260222 -0.366664 0 2.107948 -0.755045 1.025074 0 3.774959 -0.187777 -0.457322 0 1.970313 1.21194 -0.658174 0 1.575171 -0.973047 -1.184419 0 3.62581 -0.906963 0.860322 0 1.820261 0.003355 1.771667 0 1.598607 -1.68801 1.309861 0 3.496113 1.294771 -0.488853 0 4.351614 -0.644199 -1.268692 0 1.654093 1.456199 -1.683217 0 1.383786 1.851757 0.028348 0 3.910203 -1.96458 0.756917 0 4.232274 -0.481347 1.682905 0 3.802842 1.800658 0.444536 0 3.998585 1.80943 -1.320063