Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 56 56 773 (5D, 7F) def2TZVPP 105 C1[X(C15H22)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;28;29;5;6;9;10;12;13;15;16;17;18;19;20;26;27;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3631,.1091,-.4661;-.7299,1.5619,-.4153;-.9491,-1.0125,-.589;-2.2426,1.7754,-.4522;-.3194,2.0243,.5033;-.2651,2.1067,-1.2564;-2.281,-1.642,-.7627;-3.0032,1.2051,.7623;-2.4294,2.8593,-.5265;-2.6385,1.3378,-1.3837;-3.2368,-1.3923,.4168;-2.755,-1.2749,-1.6934;-2.1884,-2.7338,-.8922;-3.8977,-.0145,.5024;-2.2872,.9616,1.5672;-3.6484,1.9996,1.1705;-4.0451,-2.1413,.3631;-2.6948,-1.5965,1.3568;-4.4841,.1632,-.4176;-4.6388,-.066,1.3179;1.4178,.0061,-.1441;1.6108,-.5029,1.3099;2.633,-1.1228,.453;2.3281,1.1765,-.5401;1.8416,-1.3557,-.7265;.7506,-1.132,1.5869;1.9307,.1881,2.0978;3.9908,-.4975,.339;3.6993,1.0204,.152;1.8759,2.1399,-.2679;2.4311,1.1763,-1.6367;2.3501,-1.4165,-1.6953;.8481,-1.9202,-.6716;4.6161,-.6695,1.2282;4.5186,-.9133,-.5321;4.5065,1.526,-.399;3.6597,1.4957,1.1441; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_829_J-TS-cyclooctyne-fo-2.0_tight_redo_stableSP/Gau-24239.inp" -scrdir="/fast/scratch/foo/job_829_J-TS-cyclooctyne-fo-2.0_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 37 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 12 1 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 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 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 0 1 1 0 0 1 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 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 870 A 773 A 1139 870 1018.0888952261 37 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 -0.0326196860 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;28;29;5;6;9;10;12;13;15;16;17;18;19;20;26;27;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3631,.1091,-.4661;-.7299,1.5619,-.4153;-.9491,-1.0125,-.589;-2.2426,1.7754,-.4523;-.3194,2.0243,.5033;-.2651,2.1067,-1.2564;-2.281,-1.642,-.7627;-3.0032,1.2051,.7623;-2.4294,2.8593,-.5265;-2.6385,1.3378,-1.3837;-3.2368,-1.3923,.4168;-2.755,-1.2749,-1.6934;-2.1884,-2.7338,-.8922;-3.8977,-.0145,.5024;-2.2872,.9616,1.5671;-3.6484,1.9996,1.1705;-4.0451,-2.1413,.3631;-2.6948,-1.5965,1.3568;-4.4841,.1632,-.4176;-4.6388,-.0661,1.3179;1.4178,.0061,-.1441;1.6108,-.5029,1.3099;2.6329,-1.1228,.453;2.3281,1.1765,-.5401;1.8416,-1.3557,-.7265;.7506,-1.132,1.5869;1.9307,.1881,2.0978;3.9908,-.4975,.339;3.6993,1.0204,.152;1.8759,2.1399,-.2679;2.4311,1.1763,-1.6367;2.3501,-1.4165,-1.6953;.8482,-1.9202,-.6716;4.6161,-.6695,1.2282;4.5186,-.9133,-.5321;4.5065,1.526,-.399;3.6597,1.4957,1.1441; 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3.493812 1.104396 2.829281 2.995412 2.786725 3.981440 4.440065 2.163335 0.000000 4.128616 3.350210 4.410705 2.158690 3.395294 4.165056 4.343695 1.101834 2.259430 2.825225 3.498866 4.440984 5.365735 2.136596 1.757097 0.000000 4.394211 5.030908 3.430160 4.387935 5.590410 5.912409 2.151453 3.527510 5.329861 4.139351 1.103287 2.577589 2.318211 2.136408 3.764025 4.237449 0.000000 3.415966 4.120278 2.678571 3.853113 4.413738 5.142564 2.159999 2.880519 4.844687 4.015448 1.104144 3.067671 2.570591 2.163181 2.598869 3.724970 1.762844 0.000000 4.121671 4.006272 3.729325 2.761273 4.653661 4.720214 2.869026 2.161223 3.391517 2.391529 2.161358 2.585649 3.726681 1.105456 3.066442 2.567662 2.472429 3.073539 0.000000 4.636309 4.575372 4.259833 3.502332 4.867317 5.520623 3.517354 2.144723 4.103790 3.642962 2.129927 3.752087 4.243358 1.103144 2.578417 2.295534 2.360261 2.474443 1.757460 0.000000 1.812630 2.665826 2.614846 4.077175 2.740396 2.912406 4.096300 4.669483 4.804932 4.445586 4.892353 4.631757 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4.549466 4.658826 5.525863 6.120707 4.064829 4.641097 6.983724 6.680125 6.459632 6.788312 7.512058 7.541576 7.499020 7.733451 5.985802 7.325439 8.555784 7.070111 8.398542 8.445973 2.984029 2.867042 2.896280 2.170606 3.864574 3.945061 2.368279 2.174986 1.100774 2.364408 3.056805 4.272951 4.782248 2.368532 3.057898 1.760451 0.000000 C15H22 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;28;29;5;6;9;10;12;13;15;16;17;18;19;20;26;27;30;31;32;33;34;35;36;37/rA:37nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3631,.1091,-.4661;-.7299,1.5619,-.4153;-.9491,-1.0125,-.589;-2.2426,1.7754,-.4523;-.3194,2.0243,.5033;-.2651,2.1067,-1.2564;-2.281,-1.642,-.7627;-3.0032,1.2051,.7623;-2.4294,2.8593,-.5265;-2.6385,1.3378,-1.3837;-3.2368,-1.3923,.4168;-2.755,-1.2749,-1.6934;-2.1884,-2.7338,-.8922;-3.8977,-.0145,.5024;-2.2872,.9616,1.5671;-3.6484,1.9996,1.1705;-4.0451,-2.1413,.3631;-2.6948,-1.5965,1.3568;-4.4841,.1632,-.4176;-4.6388,-.0661,1.3179;1.4178,.0061,-.1441;1.6108,-.5029,1.3099;2.6329,-1.1228,.453;2.3281,1.1765,-.5401;1.8416,-1.3557,-.7265;.7506,-1.132,1.5869;1.9307,.1881,2.0978;3.9908,-.4975,.339;3.6993,1.0204,.152;1.8759,2.1399,-.2679;2.4311,1.1763,-1.6367;2.3501,-1.4165,-1.6953;.8482,-1.9202,-.6716;4.6161,-.6695,1.2282;4.5186,-.9133,-.5321;4.5065,1.526,-.399;3.6597,1.4957,1.1441; 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2.49434 2.49601 2.50819 2.52037 2.53843 2.54741 2.56256 2.57668 2.58379 2.59852 2.60697 2.61243 2.61932 2.62522 2.63150 2.64925 2.66007 2.67232 2.69559 2.69670 2.71266 2.71582 2.71761 2.73171 2.73641 2.74216 2.74677 2.74974 2.76729 2.77869 2.78715 2.79803 2.80278 2.81244 2.82402 2.82771 2.83734 2.85040 2.85700 2.86402 2.86960 2.88110 2.88600 2.89785 2.90339 2.91173 2.91911 2.93053 2.93862 2.94464 2.95626 2.96822 2.97684 2.98776 2.99075 2.99867 3.00299 3.01111 3.02918 3.03401 3.03981 3.04604 3.05135 3.05859 3.07106 3.08920 3.09383 3.10550 3.11384 3.11954 3.12445 3.12883 3.13485 3.13909 3.15612 3.16258 3.17175 3.17583 3.18390 3.18571 3.19180 3.20438 3.20692 3.21250 3.22267 3.22465 3.23266 3.23455 3.24322 3.25022 3.25430 3.26193 3.27024 3.27320 3.28003 3.28451 3.28888 3.29702 3.30056 3.31154 3.31960 3.32339 3.33629 3.34138 3.34585 3.35450 3.36334 3.36623 3.37674 3.37827 3.38548 3.39346 3.39978 3.40618 3.41517 3.43405 3.43923 3.44937 3.45157 3.45724 3.46452 3.47470 3.49065 3.49936 3.50676 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4.42248 4.42429 4.43028 4.43637 4.45103 4.45745 4.46672 4.47288 4.47391 4.48012 4.48848 4.49347 4.50493 4.51513 4.52060 4.53284 4.53741 4.54413 4.56201 4.57253 4.58563 4.58991 4.60336 4.61614 4.61934 4.62091 4.63238 4.64571 4.66777 4.67070 4.68404 4.69625 4.70533 4.70987 4.73958 4.74340 4.75001 4.76051 4.77345 4.78493 4.78789 4.79553 4.80069 4.81258 4.83032 4.83529 4.83970 4.85268 4.86792 4.89198 4.89415 4.90226 4.91385 4.92871 4.93411 4.94108 4.94882 4.95631 4.96285 4.97298 4.97980 4.98248 4.99584 5.00470 5.01700 5.03218 5.04213 5.04560 5.05054 5.05891 5.06859 5.07854 5.08940 5.09877 5.11128 5.12138 5.13170 5.13520 5.15714 5.15878 5.16845 5.18327 5.19143 5.19717 5.20959 5.22176 5.23990 5.24749 5.25541 5.28086 5.28196 5.31584 5.32649 5.33663 5.34318 5.35091 5.37071 5.38794 5.39622 5.41354 5.43061 5.43950 5.46147 5.46261 5.48418 5.49581 5.50889 5.52079 5.53419 5.54354 5.55889 5.56577 5.56866 5.58578 5.59010 5.59650 5.60140 5.60767 5.63186 5.63637 5.64133 5.65747 5.67149 5.67604 5.68219 5.69035 5.69844 5.70665 5.73159 5.75479 5.76867 5.78267 5.79650 5.80636 5.82536 5.83476 5.84966 5.85813 5.87018 5.87957 5.90348 5.91164 5.92405 5.93072 5.97050 6.00154 22.74303 22.99265 23.09657 23.34911 23.36544 23.40851 23.46463 23.48862 23.51826 23.52699 23.57288 23.62543 23.67378 23.70190 23.74094 -10.33273 -10.33026 -10.30638 -10.30394 -10.30283 -10.29687 -10.29292 -10.27934 -10.26856 -10.26730 -10.26542 -10.26480 -10.26341 -10.26104 -10.22069 -1.03464 -0.90534 -0.89037 -0.86304 -0.84476 -0.82621 -0.79046 -0.75676 -0.74884 -0.71341 -0.66464 -0.65260 -0.63932 -0.63736 -0.59005 -0.57102 -0.55763 -0.54250 -0.52984 -0.52259 -0.50461 -0.50267 -0.49751 -0.48841 -0.48487 -0.46898 -0.45766 -0.45237 -0.44745 -0.43697 -0.43163 -0.42723 -0.42445 -0.41169 -0.40348 -0.38867 -0.38089 -0.37481 -0.34457 -0.29109 -0.22165 0.02195 0.09580 0.11317 0.12447 0.12769 0.13341 0.13568 0.15004 0.15352 0.15542 0.16140 0.16790 0.16971 0.17441 0.18668 0.19243 0.19475 0.19641 0.19889 0.20526 0.21402 0.21722 0.21896 0.22857 0.23433 0.24028 0.24434 0.25069 0.26157 0.26576 0.26960 0.27550 0.28259 0.28762 0.28976 0.29555 0.30374 0.31541 0.31843 0.32257 0.32885 0.33279 0.33604 0.33870 0.34608 0.35883 0.36627 0.36666 0.36952 0.37727 0.40128 0.40848 0.41282 0.41936 0.42276 0.42627 0.43829 0.44488 0.45033 0.45614 0.45875 0.46160 0.46646 0.46677 0.47173 0.47899 0.48170 0.48559 0.49360 0.49657 0.49797 0.50064 0.50331 0.50876 0.51159 0.51204 0.51960 0.52388 0.52737 0.53003 0.53215 0.53846 0.54506 0.54726 0.55077 0.55374 0.55750 0.56126 0.56618 0.57014 0.57520 0.57870 0.58722 0.59340 0.59413 0.59955 0.60184 0.60475 0.61654 0.62481 0.63734 0.63780 0.64486 0.65397 0.65809 0.66596 0.67864 0.68747 0.71064 0.71354 0.72888 0.74179 0.75124 0.75755 0.77039 0.78021 0.78808 0.79683 0.79774 0.81759 0.82644 0.83668 0.85218 0.85259 0.86518 0.86901 0.88026 0.88877 0.89450 0.90531 0.91215 0.92082 0.93536 0.93718 0.94347 0.95091 0.95605 0.97113 0.97372 0.98365 0.98727 0.99926 1.01198 1.01511 1.02046 1.02337 1.03732 1.04342 1.04574 1.05370 1.06186 1.07199 1.07506 1.08456 1.09044 1.10062 1.10135 1.10723 1.11731 1.12790 1.13506 1.13762 1.14798 1.14938 1.15265 1.15855 1.16797 1.16933 1.18077 1.18231 1.18639 1.19857 1.20553 1.21416 1.21449 1.22289 1.22686 1.22938 1.23442 1.24233 1.24650 1.25355 1.26019 1.27584 1.27844 1.28855 1.29409 1.29479 1.30421 1.31159 1.31899 1.32549 1.33212 1.33841 1.34527 1.35409 1.35827 1.36381 1.37074 1.37733 1.38541 1.39505 1.40482 1.41069 1.41909 1.42105 1.42973 1.43467 1.44820 1.45114 1.46364 1.47211 1.48163 1.48513 1.49278 1.49605 1.49825 1.51355 1.51530 1.52536 1.52715 1.53739 1.54094 1.54932 1.55320 1.55746 1.56846 1.57038 1.57506 1.57902 1.58509 1.59231 1.59714 1.60536 1.60837 1.61519 1.62970 1.63474 1.63959 1.64561 1.65656 1.66008 1.67203 1.67881 1.68148 1.69142 1.69704 1.71092 1.72053 1.72630 1.73985 1.74468 1.75330 1.75988 1.76776 1.77607 1.79488 1.80242 1.81259 1.83038 1.83182 1.85383 1.85919 1.86229 1.86630 1.87668 1.89086 1.90355 1.91877 1.92262 1.94943 1.95217 1.96992 1.98034 1.98190 1.99822 2.00610 2.03631 2.04750 2.05504 2.06873 2.11122 2.12966 2.15084 2.17077 2.18122 2.18996 2.20732 2.22320 2.23562 2.24813 2.25628 2.27040 2.28239 2.29918 2.30667 2.32819 2.33789 2.35530 2.36896 2.40230 2.41070 2.43395 2.44816 2.46716 2.47666 2.49434 2.49601 2.50819 2.52037 2.53843 2.54741 2.56256 2.57668 2.58379 2.59852 2.60697 2.61243 2.61932 2.62522 2.63150 2.64925 2.66007 2.67232 2.69559 2.69670 2.71266 2.71582 2.71761 2.73171 2.73641 2.74216 2.74677 2.74974 2.76729 2.77869 2.78715 2.79803 2.80278 2.81244 2.82402 2.82771 2.83734 2.85040 2.85700 2.86402 2.86960 2.88110 2.88600 2.89785 2.90339 2.91173 2.91911 2.93053 2.93862 2.94464 2.95626 2.96822 2.97684 2.98776 2.99075 2.99867 3.00299 3.01111 3.02918 3.03401 3.03981 3.04604 3.05135 3.05859 3.07106 3.08920 3.09383 3.10550 3.11384 3.11954 3.12445 3.12883 3.13485 3.13909 3.15612 3.16258 3.17175 3.17583 3.18390 3.18571 3.19180 3.20438 3.20692 3.21250 3.22267 3.22465 3.23266 3.23455 3.24322 3.25022 3.25430 3.26193 3.27024 3.27320 3.28003 3.28451 3.28888 3.29702 3.30056 3.31154 3.31960 3.32339 3.33629 3.34138 3.34585 3.35450 3.36334 3.36623 3.37674 3.37827 3.38548 3.39346 3.39978 3.40618 3.41517 3.43405 3.43923 3.44937 3.45157 3.45724 3.46452 3.47470 3.49065 3.49936 3.50676 3.51403 3.52209 3.54074 3.54401 3.55104 3.55436 3.55725 3.56687 3.56983 3.58024 3.58431 3.58975 3.60201 3.61245 3.62239 3.62678 3.63794 3.65415 3.65524 3.66241 3.66971 3.67360 3.67682 3.68309 3.69238 3.69951 3.70680 3.71406 3.71798 3.72891 3.73008 3.73386 3.74413 3.74845 3.76655 3.76979 3.77585 3.78633 3.79138 3.79757 3.81573 3.81735 3.82757 3.83469 3.83795 3.84742 3.85245 3.85575 3.85830 3.87163 3.88275 3.88654 3.89141 3.89818 3.90107 3.90810 3.92073 3.92285 3.93303 3.94322 3.94990 3.95459 3.96477 3.96812 3.97718 3.99033 3.99596 4.00643 4.00971 4.01942 4.02866 4.03346 4.05184 4.05511 4.06439 4.06741 4.07256 4.08590 4.08919 4.09198 4.09938 4.10208 4.10917 4.11992 4.12217 4.13849 4.14560 4.15058 4.16293 4.16411 4.16982 4.17467 4.18188 4.18748 4.18820 4.19805 4.20407 4.21469 4.21768 4.22842 4.23741 4.24727 4.25327 4.25713 4.26849 4.27547 4.27804 4.28869 4.28906 4.30017 4.30152 4.30953 4.31730 4.32255 4.33357 4.33586 4.34119 4.35169 4.35899 4.36807 4.37440 4.38134 4.40275 4.40800 4.41153 4.42248 4.42429 4.43028 4.43637 4.45103 4.45745 4.46672 4.47288 4.47391 4.48012 4.48848 4.49347 4.50493 4.51513 4.52060 4.53284 4.53741 4.54413 4.56201 4.57253 4.58563 4.58991 4.60336 4.61614 4.61934 4.62091 4.63238 4.64571 4.66777 4.67070 4.68404 4.69625 4.70533 4.70987 4.73958 4.74340 4.75001 4.76051 4.77345 4.78493 4.78789 4.79553 4.80069 4.81258 4.83032 4.83529 4.83970 4.85268 4.86792 4.89198 4.89415 4.90226 4.91385 4.92871 4.93411 4.94108 4.94882 4.95631 4.96285 4.97298 4.97980 4.98248 4.99584 5.00470 5.01700 5.03218 5.04213 5.04560 5.05054 5.05891 5.06859 5.07854 5.08940 5.09877 5.11128 5.12138 5.13170 5.13520 5.15714 5.15878 5.16845 5.18327 5.19143 5.19717 5.20959 5.22176 5.23990 5.24749 5.25541 5.28086 5.28196 5.31584 5.32649 5.33663 5.34318 5.35091 5.37071 5.38794 5.39622 5.41354 5.43061 5.43950 5.46147 5.46261 5.48418 5.49581 5.50889 5.52079 5.53419 5.54354 5.55889 5.56577 5.56866 5.58578 5.59010 5.59650 5.60140 5.60767 5.63186 5.63637 5.64133 5.65747 5.67149 5.67604 5.68219 5.69035 5.69844 5.70665 5.73159 5.75479 5.76867 5.78267 5.79650 5.80636 5.82536 5.83476 5.84966 5.85813 5.87018 5.87957 5.90348 5.91164 5.92405 5.93072 5.97050 6.00154 22.74303 22.99265 23.09657 23.34911 23.36544 23.40851 23.46463 23.48862 23.51826 23.52699 23.57288 23.62543 23.67378 23.70190 23.74094 1-A. 3.2569 1.5928 0.6120 3.6768 -85.1742 -95.8875 -93.0148 0.6963 -0.2394 0.1034 6.1846 -4.5287 -1.6560 0.6963 -0.2394 0.1034 39.3228 10.5291 3.1020 0.4409 1.5629 -2.6944 8.6018 2.3656 -0.6270 2.2597 -3898.0009 -971.0871 -412.2477 4.8784 -3.2522 9.6113 2.2825 0.1520 -0.1662 -828.8731 -713.8578 -232.1867 7.0939 -5.4725 0.8284 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= 864 864 864 864 864 MxSgAt= 37 MxSgA2= 37. 1 open 1 0 1 -584.416460043041 -584.525441270994 -0.108981227953 -584.632547525980 -0.107106254986 -584.658051822967 -0.025504296987 -584.660264045823 -0.002212222856 -584.661852168795 -0.001588122972 -584.662600899288 -0.000748730492 -584.663279591024 -0.000678691737 -584.663989609922 -0.000710018897 -584.664648311726 -0.000658701804 -584.665006846871 -0.000358535145 -584.665254415278 -0.000247568408 -584.665430186606 -0.000175771328 -584.665528664384 -0.000098477778 -584.665569450556 -0.000040786172 -584.665595663764 -0.000026213208 -584.665611514974 -0.000015851210 -584.665610208923 0.000001306051 -584.665604864043 0.000005344880 -584.665603293409 0.000001570634 -584.665398254579 0.000205038830 -584.665432559917 -0.000034305338 -584.665432626148 -0.000000066231 -584.665432728358 -0.000000102209 -584.665432748882 -0.000000020524 -584.665432758726 -0.000000009844 -584.665432779966 -0.000000021240 -584.665432806227 -0.000000026261 -584.665432841944 -0.000000035717 -584.665432894018 -0.000000052074 -584.665432981152 -0.000000087133 -584.665433002257 -0.000000021105 -584.665433004847 -0.000000002590 -584.665433005041 -0.000000000193 -584.665433005029 0.000000000012 -584.665433005 35 0.0000 5.810698872933e+02 -3.390460869839e+03 1.206669274000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64422931432 LenY= 64422173662 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. 0.0000 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 37 C C C C H H C C H H C H H C H H H H H H C C C C C H H C C H 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 13 1 1 13 13 1 1 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00006 0.00013 -0.00001 -0.00001 -0.00008 0.00000 -0.00000 0.00001 -0.00000 0.00007 -0.00003 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00013 0.00002 -0.00017 -0.00001 0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00000 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5.43061 5.43950 5.46147 5.46261 5.48418 5.49581 5.50889 5.52079 5.53419 5.54354 5.55889 5.56577 5.56866 5.58578 5.59010 5.59650 5.60140 5.60767 5.63186 5.63637 5.64133 5.65747 5.67149 5.67604 5.68219 5.69035 5.69844 5.70665 5.73159 5.75479 5.76867 5.78267 5.79650 5.80636 5.82536 5.83476 5.84966 5.85813 5.87018 5.87957 5.90348 5.91164 5.92405 5.93072 5.97050 6.00154 22.74303 22.99265 23.09657 23.34911 23.36544 23.40851 23.46463 23.48862 23.51826 23.52699 23.57288 23.62543 23.67378 23.70190 23.74094 1-A. 3.2569 1.5928 0.6120 3.6768 -85.1742 -95.8875 -93.0148 0.6963 -0.2394 0.1034 6.1846 -4.5287 -1.6560 0.6963 -0.2394 0.1034 39.3228 10.5291 3.1020 0.4409 1.5629 -2.6944 8.6018 2.3656 -0.6270 2.2597 -3898.0009 -971.0871 -412.2477 4.8784 -3.2522 9.6113 2.2825 0.1520 -0.1662 -828.8731 -713.8578 -232.1867 7.0939 -5.4725 0.8284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-MOLSCI-D140-105 FOO 20-Jun-2026 0 Title Card Required 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-584.665433 S2=0. S2-1=0. S2A=0. RMSD=7.131e-09 Dipole=1.2813812,0.6266494,0.2407774 Quadrupole=4.5981183,-3.3669424,-1.2311758,0.5176531,-0.1780205,0.0768803 PG=C01 [X(C15H22)] 0 -0.363065 0.109087 -0.466052 0 -0.729912 1.561898 -0.415343 0 -0.94909 -1.012471 -0.588994 0 -2.242574 1.775359 -0.452254 0 -0.319372 2.024271 0.503285 0 -0.265135 2.10674 -1.256393 0 -2.281007 -1.641956 -0.762707 0 -3.003196 1.205107 0.762307 0 -2.42938 2.859263 -0.526527 0 -2.638463 1.33785 -1.383709 0 -3.236819 -1.392275 0.416754 0 -2.754984 -1.274922 -1.693384 0 -2.188412 -2.733816 -0.892195 0 -3.89769 -0.014531 0.502448 0 -2.287219 0.961593 1.567147 0 -3.648365 1.999556 1.17053 0 -4.045117 -2.141283 0.363055 0 -2.694824 -1.596479 1.356794 0 -4.484096 0.163215 -0.417643 0 -4.638828 -0.066052 1.317915 0 1.417765 0.006093 -0.144082 0 1.610791 -0.502927 1.309946 0 2.632948 -1.122836 0.453015 0 2.328062 1.176508 -0.540101 0 1.841552 -1.355703 -0.726456 0 0.750585 -1.131968 1.586887 0 1.930705 0.188117 2.097828 0 3.990757 -0.497494 0.338997 0 3.699255 1.020404 0.151989 0 1.875926 2.139894 -0.267896 0 2.431121 1.176289 -1.636695 0 2.350091 -1.416487 -1.695342 0 0.848153 -1.920242 -0.671582 0 4.616102 -0.669513 1.228195 0 4.518632 -0.913295 -0.532143 0 4.506546 1.525991 -0.399 0 3.659677 1.495694 1.144076