Gaussian 16 1-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 89 89 179 179 2071 (5D, 7F) def2TZVPP RMN15 def2TZVPP SP # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom=check 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703.7968700000002 AuxInfo=1/0/N:51,39,35,20,46,27,29,4,14,25,26,43,5,7,31,8,6,24,49,17,11,18,50,12,13;57,58,59,79,80,81,83,73,78,85,70,71,2,56,69,88,74,75,3,55;34;1/E:(6,7)(10,11)(24,25);(1,2,3)(4,5)(6,7)(17,18);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23-1,24-1,25-1;4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17-1,18-1,19.1;;/rA:89nPdC3O1C3C3C3C3C3HHC3OOCHHC3CHCHHHC3C3C3C3HC3HC3HHNa4CHHHCHHHCHHCHHC3OCHHHOCCCCHHHHHHHHHNCC3HCOOHHC3C3C3C3HC3HC3HHOH/rB:;s2;;s4;;s6;s4s7;s4;s7;;s11;s1s11;s1s6;s14;;s5s6;s11s17;s5;s18;s20;s20;s20;s18;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s1s12;s8;s35;s35;s35;s31;s39;s39;s39;s14;s43;s43;;s46;s46;s43s46;s34s49;s46;s51;s51;s51;s2;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s2s16;s69;s70;s70;s70;s1s71;s34s71;s73;s73;s73;s78;s78;s79;s79;s80;s80;s81s83;s81;s83;s85;s88;/rC:-.4487,-1.1449,-.4953;4.9673,.246,.8549;5.2066,.2045,2.0455;-4.1893,-1.8327,3.0653;-4.5376,-1.3903,1.7846;-2.3332,-.4507,1.4783;-2.0046,-.9108,2.7599;-2.9097,-1.6086,3.5709;-4.9267,-2.3654,3.672;-.9981,-.7288,3.1467;-2.9004,-.6296,-1.3961;-2.5857,.0729,-2.3632;-2.3289,-1.7518,-1.092;-1.3227,.2939,.6659;-1.8184,.993,-.0254;3.453,-1.0814,.8824;-3.6362,-.71,.9688;-4.0378,-.2289,-.4292;-5.5484,-1.5904,1.4269;-5.2686,-.9903,-.9661;-6.1732,-.7182,-.4043;-5.4403,-.7305,-2.0201;-5.1078,-2.0759,-.8945;-4.3289,1.2747,-.4612;-4.6823,1.9075,-1.6666;-4.3095,2.0604,.6969;-4.9854,3.2651,-1.7058;-4.7061,1.3275,-2.5901;-4.6145,3.4245,.6526;-4.0576,1.6044,1.6571;-4.9549,4.0548,-.546;-5.2567,3.7261,-2.6604;-4.5904,4.0085,1.5773;-.5457,1.104,-2.3442;-2.4961,-2.1044,4.9302;-2.0033,-1.3123,5.5137;-3.3601,-2.4655,5.505;-1.7798,-2.9367,4.8451;-5.2779,5.5237,-.6032;-6.259,5.6993,-1.0704;-5.2953,5.9694,.401;-4.5337,6.0723,-1.2016;-.2654,1.0554,1.4343;.4135,.392,1.9861;-.7423,1.707,2.1963;1.8996,2.4646,1.0467;2.621,2.2219,.2449;1.8294,3.5658,1.0364;.5564,1.9644,.5526;.1416,2.3334,-.5375;2.3791,1.9485,2.394;3.3496,2.3901,2.6563;1.6687,2.1909,3.1989;2.523,.8586,2.3758;5.5609,1.0739,-.0226;6.5939,2.0009,.39;6.0398,2.9909,1.4099;6.9556,2.7187,-.9034;7.7966,1.2374,.9337;6.7762,3.7895,1.584;5.1176,3.4525,1.0216;5.8215,2.4905,2.3615;7.7515,3.4543,-.7186;7.309,1.9968,-1.6538;6.0773,3.2424,-1.3084;8.1509,.5105,.1873;8.6147,1.9424,1.1436;7.535,.7071,1.8576;4.0483,-.5577,.2426;3.5867,-.452,-1.1212;2.102,-.0949,-1.1798;4.1743,.3207,-1.6296;3.7192,-1.8004,-1.8989;1.4327,-.4599,-.1412;1.6278,.3778,-2.2191;3.7402,-1.5748,-2.9753;4.6827,-2.2509,-1.6173;2.545,-2.6939,-1.5911;1.3988,-2.5955,-2.3834;2.4508,-3.4208,-.3906;.1617,-3.0839,-1.9423;1.4491,-2.0626,-3.3361;1.2382,-3.9335,.0594;3.3444,-3.5419,.23;.0642,-3.7198,-.686;-.7276,-3.013,-2.5718;1.1606,-4.4668,1.0084;-1.117,-4.1482,-.2024;-1.8363,-3.5981,-.5751;/R:/0/N:51,39,35,57,58,59,20,46,27,29,4,79,80,25,26,81,83,5,7,73,43,31,8,78,24,85,49,6,17,70,14,71,11,2,56,18,69,34,88,3,55,50,75,12,74,13,1/E:(4,5,6)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.3,33.3,34.3,38.4,40.1 g16 Output=sp_1.log oldchk=1.chk nprocshared=32 mem=32GB # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=73/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/gfernan/job_34242187/Gau-3399760.chk" Charge = 0 Multiplicity = 1 2356 A 2071 A 3164 2356 7085.0543296942 89 1.00e+00 60 T 0.0969742 0.0460389 0.0406813 15 -2342.23340894 PT80704.900S Tue Oct 1 17:30:54 2024 -37.87307 -18.85382 -18.84285 -18.81929 -18.81770 -18.80935 -18.79944 -18.79855 -18.79110 -14.11873 -10.20225 -10.17535 -10.16865 -10.14718 -10.12376 -10.11241 -10.09337 -10.07486 -10.06680 -10.05962 -10.05716 -10.05651 -10.05622 -10.05618 -10.05613 -10.05459 -10.05423 -10.05401 -10.05283 -10.05019 -10.04951 -10.04890 -10.04465 -10.04395 -10.04390 -10.04209 -10.04183 -10.04169 -10.04137 -10.03914 -10.03290 -10.03272 -10.03142 -10.02947 -10.02746 -10.02687 -3.40614 -2.17107 -2.14449 -2.13975 -2.11581 -1.17730 -1.17624 -1.17564 -1.15216 -1.11758 -1.11430 -1.10632 -1.09376 -1.05846 -1.02598 -1.02088 -0.97317 -0.91794 -0.90817 -0.90055 -0.85893 -0.85315 -0.84736 -0.83075 -0.82264 -0.80734 -0.79729 -0.78805 -0.78072 -0.77426 -0.77186 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2.66885 2.67202 2.67602 2.67926 2.68148 2.68290 2.68539 2.68805 2.69091 2.69422 2.69664 2.69877 2.70387 2.70720 2.70899 2.71394 2.71788 2.72062 2.72125 2.72540 2.73118 2.73501 2.73725 2.74312 2.74717 2.75109 2.75241 2.75316 2.75597 2.75642 2.76066 2.76426 2.76543 2.76975 2.77160 2.77376 2.77709 2.78098 2.78389 2.78606 2.78727 2.78997 2.79183 2.79441 2.79724 2.80038 2.80275 2.80632 2.81127 2.81477 2.82059 2.82306 2.82405 2.82641 2.82947 2.83184 2.83384 2.83891 2.84308 2.84452 2.84850 2.85044 2.85373 2.85612 2.86275 2.86561 2.86799 2.86943 2.87158 2.87411 2.87623 2.88064 2.88115 2.88489 2.88655 2.88888 2.89202 2.89361 2.89583 2.90165 2.90511 2.90709 2.90883 2.91037 2.91371 2.91638 2.91808 2.92048 2.92265 2.92552 2.92949 2.93257 2.93544 2.93866 2.94148 2.94424 2.94926 2.95290 2.95389 2.95566 2.95908 2.95991 2.96357 2.96652 2.97063 2.97237 2.97458 2.97709 2.98111 2.98226 2.98515 2.98868 2.99110 2.99460 2.99641 2.99902 3.00404 3.00442 3.01102 3.01339 3.01605 3.01976 3.02157 3.02381 3.02578 3.02763 3.02990 3.03332 3.03433 3.03758 3.03820 3.04037 3.04405 3.04672 3.04775 3.05189 3.05392 3.05495 3.05999 3.06282 3.06761 3.06812 3.06864 3.07252 3.07566 3.07777 3.08227 3.08648 3.08811 3.08997 3.09189 3.09630 3.09875 3.10026 3.10155 3.10562 3.10908 3.11226 3.11632 3.11999 3.12126 3.12400 3.12724 3.12931 3.13140 3.13293 3.13564 3.13828 3.14170 3.14598 3.14969 3.15318 3.15529 3.15895 3.16394 3.16554 3.16925 3.17182 3.17270 3.17664 3.17856 3.18060 3.18467 3.18745 3.18904 3.19198 3.19634 3.19889 3.20266 3.20494 3.20823 3.20948 3.21040 3.21277 3.21577 3.21593 3.22078 3.22090 3.22402 3.22719 3.22914 3.23306 3.23506 3.23728 3.23961 3.24308 3.24605 3.24809 3.24819 3.25296 3.25345 3.25533 3.26103 3.26346 3.26611 3.26693 3.26921 3.27268 3.27471 3.27656 3.27754 3.27980 3.28411 3.28734 3.28979 3.29256 3.29529 3.29847 3.30026 3.30258 3.30617 3.31218 3.31300 3.31865 3.32437 3.32607 3.32805 3.32964 3.33027 3.33152 3.33501 3.33770 3.33886 3.34212 3.34447 3.34861 3.35136 3.35381 3.35467 3.35896 3.35959 3.36259 3.36846 3.36922 3.37176 3.37397 3.37543 3.37761 3.37965 3.38142 3.38585 3.39217 3.39403 3.39553 3.39794 3.40120 3.40436 3.40652 3.40766 3.41090 3.41447 3.41903 3.42147 3.42284 3.42738 3.42929 3.43319 3.43680 3.43996 3.44168 3.44396 3.44634 3.44830 3.44904 3.45031 3.45424 3.45577 3.45783 3.46037 3.46275 3.46512 3.46940 3.47076 3.47448 3.47628 3.47769 3.48211 3.48583 3.48715 3.49130 3.49389 3.49604 3.49745 3.49953 3.50181 3.50435 3.50799 3.51007 3.51246 3.51319 3.51489 3.51986 3.52117 3.52369 3.52753 3.53167 3.53306 3.53539 3.53918 3.54389 3.54500 3.54834 3.55372 3.55516 3.55765 3.56340 3.56653 3.56849 3.57110 3.57625 3.57802 3.58308 3.58512 3.58550 3.59051 3.59426 3.59843 3.60065 3.60263 3.60688 3.60949 3.61303 3.61489 3.61996 3.62354 3.62890 3.63131 3.63537 3.63909 3.64238 3.64869 3.65132 3.65392 3.65525 3.65745 3.66299 3.66462 3.66790 3.67025 3.67319 3.67402 3.67646 3.67720 3.68168 3.68476 3.68735 3.69082 3.69564 3.69704 3.70046 3.70237 3.70633 3.70835 3.71121 3.71731 3.71761 3.72008 3.72206 3.72392 3.73130 3.73698 3.73799 3.74327 3.74833 3.75687 3.75872 3.76249 3.76723 3.77476 3.77600 3.78087 3.78316 3.78714 3.78887 3.79245 3.79566 3.80021 3.80298 3.80652 3.80889 3.80946 3.81732 3.81959 3.82271 3.82787 3.83134 3.83431 3.83707 3.83997 3.84317 3.84632 3.84759 3.85041 3.85361 3.85999 3.86054 3.86588 3.86956 3.87129 3.87161 3.87490 3.87774 3.87977 3.88472 3.88781 3.89200 3.89704 3.89909 3.90625 3.90749 3.90906 3.91203 3.91471 3.91568 3.92051 3.92203 3.92451 3.92949 3.93287 3.93361 3.93794 3.94322 3.94391 3.94627 3.94818 3.95155 3.95332 3.95710 3.96424 3.96663 3.96892 3.97156 3.97515 3.97612 3.98199 3.98643 3.98762 3.99046 3.99351 3.99412 4.00128 4.00552 4.00760 4.01457 4.01521 4.01831 4.02176 4.02482 4.02531 4.03017 4.03290 4.03471 4.04088 4.04314 4.04740 4.04861 4.05113 4.05386 4.05649 4.06041 4.06571 4.06670 4.06812 4.07153 4.07362 4.07714 4.07914 4.08151 4.08265 4.08604 4.08770 4.09077 4.09453 4.09885 4.10091 4.10141 4.10268 4.10503 4.10886 4.11318 4.11563 4.11831 4.12049 4.12432 4.12536 4.13234 4.13612 4.13870 4.14086 4.14162 4.14306 4.14623 4.14878 4.15184 4.15492 4.15762 4.15952 4.16172 4.16227 4.16509 4.16721 4.17178 4.17492 4.17872 4.18234 4.18459 4.18837 4.18961 4.19505 4.19593 4.19847 4.20361 4.20515 4.20996 4.21444 4.21612 4.22162 4.22406 4.22644 4.23597 4.23875 4.24008 4.24584 4.24695 4.24902 4.25556 4.25704 4.26071 4.26353 4.26890 4.27180 4.27956 4.28317 4.28537 4.29026 4.29589 4.29654 4.29977 4.30216 4.30736 4.31105 4.31802 4.31855 4.32279 4.32369 4.32800 4.33321 4.33432 4.33933 4.34197 4.34669 4.34895 4.35077 4.35728 4.35876 4.36141 4.37033 4.37532 4.37856 4.38546 4.38912 4.39559 4.40086 4.40375 4.41101 4.41418 4.42097 4.42265 4.42434 4.43360 4.43439 4.44124 4.44454 4.45002 4.45144 4.46071 4.46302 4.46809 4.47327 4.47439 4.48182 4.48388 4.48728 4.49867 4.50063 4.50414 4.50509 4.50667 4.51033 4.51360 4.51841 4.51921 4.52338 4.52777 4.52948 4.53091 4.53392 4.54036 4.54397 4.54803 4.55475 4.55662 4.56173 4.56255 4.56373 4.56778 4.58306 4.58789 4.59292 4.59517 4.59735 4.60002 4.60724 4.60779 4.61200 4.61993 4.62441 4.62670 4.63012 4.63287 4.63570 4.63886 4.64252 4.64490 4.65121 4.65594 4.65754 4.66062 4.66302 4.66575 4.66622 4.66774 4.67073 4.67767 4.67935 4.68348 4.68633 4.68820 4.69205 4.69409 4.69950 4.70107 4.70665 4.71127 4.71337 4.72047 4.72579 4.73470 4.73613 4.73968 4.74350 4.74829 4.75469 4.76236 4.76536 4.77327 4.77623 4.77696 4.77856 4.78714 4.78878 4.79663 4.80230 4.80831 4.81092 4.81668 4.82667 4.83076 4.83538 4.84454 4.84891 4.85093 4.85626 4.86207 4.86349 4.86987 4.87281 4.87454 4.87758 4.88527 4.88635 4.88906 4.89183 4.89747 4.89912 4.90355 4.90713 4.91248 4.91850 4.92091 4.92251 4.92815 4.93450 4.93526 4.93893 4.94670 4.95088 4.95352 4.95643 4.96799 4.97788 4.98619 4.98667 4.99801 5.00065 5.00762 5.00857 5.01407 5.01838 5.02246 5.03058 5.03436 5.03941 5.04766 5.05272 5.05403 5.05736 5.06101 5.06556 5.06660 5.06928 5.07349 5.07896 5.08837 5.08917 5.09473 5.09640 5.09807 5.10050 5.10243 5.10437 5.10911 5.11117 5.11385 5.12014 5.12126 5.12456 5.12655 5.12849 5.12939 5.13286 5.13626 5.14338 5.14462 5.15146 5.15693 5.15881 5.16231 5.16572 5.16869 5.17436 5.18138 5.18667 5.19064 5.19352 5.19643 5.19928 5.20167 5.20293 5.20407 5.20592 5.20936 5.21000 5.21715 5.22086 5.22657 5.22744 5.23543 5.23707 5.24018 5.24450 5.24743 5.25044 5.25270 5.25538 5.26309 5.26479 5.26898 5.27216 5.27624 5.28448 5.29770 5.30095 5.31073 5.31683 5.31939 5.32121 5.32629 5.32904 5.33079 5.33489 5.33727 5.33895 5.34665 5.35585 5.35819 5.36791 5.37009 5.37439 5.38083 5.39015 5.39223 5.40193 5.40653 5.41204 5.42216 5.43236 5.43533 5.43760 5.43841 5.44441 5.44651 5.45105 5.45429 5.45480 5.45842 5.46157 5.47282 5.47563 5.47800 5.48577 5.49163 5.49444 5.50017 5.50210 5.50575 5.50960 5.51191 5.51607 5.52067 5.52215 5.52522 5.52880 5.53762 5.54140 5.54366 5.54611 5.55377 5.55617 5.56163 5.56275 5.57687 5.57724 5.58405 5.58868 5.59854 5.60181 5.61079 5.61512 5.63361 5.65202 5.65787 5.66353 5.67453 5.69593 5.70240 5.70774 5.72076 5.72321 5.73206 5.74611 5.77139 5.78409 5.80574 5.82053 5.82570 5.85289 5.86835 5.87611 5.88096 5.92769 5.94682 5.95390 5.97196 5.99689 6.00801 6.01586 6.03673 6.04529 6.05879 6.07361 6.08511 6.10006 6.11992 6.17601 6.19177 6.23883 6.25256 6.26446 6.28118 6.30390 6.31100 6.32808 6.34605 6.35501 6.36671 6.37416 6.37979 6.41625 6.43783 6.44653 6.46324 6.49263 6.52506 6.54881 6.55587 6.59731 6.59942 6.60909 6.63339 6.66656 6.67790 6.68547 6.69721 6.71818 6.72527 6.74578 6.75763 6.76788 6.84253 6.84792 6.86775 6.88293 6.91274 6.92786 6.94056 6.94725 6.96528 6.98263 7.02134 7.03786 7.05866 7.09522 7.10702 7.14989 7.17180 7.25047 7.31466 7.32053 7.35608 21.90817 21.92320 21.95445 22.10692 22.17685 22.22752 22.24468 22.25127 22.31374 22.32536 22.33308 22.35801 22.37790 22.38398 22.39540 22.41622 22.42242 22.45213 22.46094 22.50022 22.55707 22.58738 22.67971 22.72648 22.73556 22.74022 22.74658 22.75759 22.77706 22.79689 22.84599 22.87610 22.90165 23.04468 23.12774 23.15188 31.89325 32.17080 42.33572 42.40031 42.46446 42.48749 42.49471 42.64417 42.73458 42.80991 106.67026 1-A. Mulliken charges: 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 Pd C O C C C C C H H C O O C H H C C H C H H H C C C C H C H C H H Na C H H H C H H H C H H C H H C O C H H H O C C C C H H H H H H H H H N C C H C O O H H C C C C H C H C H H O H 0.177175 0.368157 -0.405890 -0.187681 -0.187214 0.191253 -0.132317 -0.146470 0.246124 0.234862 0.352152 -0.432392 -0.457848 -0.396853 0.293189 0.261761 -0.266510 -0.065543 0.260014 -0.630019 0.227096 0.227858 0.238457 0.047342 -0.199165 -0.237167 -0.225344 0.234229 -0.212577 0.244533 -0.085367 0.248073 0.243924 0.736555 -0.550951 0.196987 0.174568 0.202523 -0.545940 0.198324 0.175060 0.200204 -0.554615 0.269488 0.294698 -0.336307 0.181815 0.250849 0.268631 -0.387299 -0.593731 0.196927 0.226488 0.158438 -0.212275 -0.074951 -0.555133 -0.532667 -0.527329 0.221954 0.198298 0.201788 0.200876 0.205392 0.206511 0.206758 0.202943 0.204941 -0.237907 -0.186523 0.254561 0.282192 -0.503159 -0.407119 -0.429124 0.258309 0.247972 -0.051876 -0.193925 -0.175090 -0.354451 0.244194 -0.289062 0.243748 0.265830 0.284550 0.233670 -0.320132 0.295684 -0.00000 1.2844 4.7683 -0.7115 4.9893 -277.4205 -285.8746 -280.8052 4.1519 -12.9979 -2.3059 3.9463 -4.5079 0.5615 4.1519 -12.9979 -2.3059 116.5088 89.4762 -74.0389 20.0629 54.8915 -100.5087 -57.3928 -16.1783 -0.5362 29.6172 -23515.6893 -9121.8028 -5030.2808 848.7734 -285.0701 -111.0173 -83.6486 -101.6563 -144.7867 -5044.1645 -5124.0298 -2261.1010 -50.8138 142.6772 34.5170 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-EXP-3-18 GFERNAN 2024-10-01T00:00:00.000 0 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2342.2334089 RMSD=2.264e-09 Dipole=0.5491133,-1.8839468,0.047773 Quadrupole=4.3875144,-3.1276277,-1.2598867,-4.0572076,9.0311722,-1.5900729 PG=C01 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