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:-.338,-.8522,-.5579;5.13,.4707,.9875;5.442,.0729,2.0912;-3.8937,-2.7227,2.7375;-4.309,-2.2346,1.4937;-2.3703,-.7995,1.3793;-1.9702,-1.3082,2.6213;-2.7087,-2.2736,3.3185;-4.5023,-3.4691,3.2552;-1.038,-.9479,3.0659;-2.8254,-.78,-1.5191;-2.6529,.0815,-2.3884;-2.0229,-1.7752,-1.309;-1.5388,.2336,.6899;-2.1637,.8637,.0385;3.1535,-.0023,1.0809;-3.5703,-1.286,.7898;-4.0437,-.7553,-.5679;-5.2411,-2.6162,1.0749;-5.0584,-1.7094,-1.233;-4.6561,-2.7324,-1.2664;-6.0114,-1.7105,-.6856;-5.2652,-1.3807,-2.2612;-4.6673,.6393,-.4565;-5.1321,1.3055,-1.6046;-4.8469,1.278,.7758;-5.7332,2.5574,-1.5175;-5.0067,.8397,-2.583;-5.4511,2.5365,.8586;-4.5167,.7867,1.694;-5.9029,3.2024,-.2826;-6.0839,3.0481,-2.4305;-5.5771,3.0063,1.8384;-.8386,1.4745,-2.209;-2.2201,-2.8074,4.638;-1.9369,-1.9923,5.3208;-2.9889,-3.4166,5.1332;-1.3288,-3.4397,4.5017;-6.5468,4.5604,-.203;-6.6967,4.8723,.8399;-5.9262,5.325,-.6963;-7.5264,4.5685,-.7048;-.7281,1.1521,1.578;.101,.6412,2.0923;-1.3745,1.5661,2.3792;.962,3.1035,1.4984;1.8628,2.4756,1.3624;1.1145,4.0235,.9166;-.1561,2.3363,.8361;-.5752,2.6658,-.2639;.7545,3.392,2.9826;-.1633,3.9738,3.156;.6867,2.467,3.5735;1.5979,3.9717,3.3816;5.9763,.986,.0771;7.3998,1.0672,.3292;7.9482,1.6753,-.9546;7.9726,-.33,.5443;7.6735,1.9851,1.5158;9.0395,1.7897,-.8839;7.7158,1.0282,-1.8133;7.4997,2.6638,-1.1308;7.7134,-.9786,-.3071;9.0692,-.272,.61;7.5813,-.7745,1.4675;7.2073,2.9676,1.347;7.2761,1.5523,2.4418;8.7585,2.1323,1.6231;3.853,.4631,.5047;3.4833,.707,-.8708;1.962,.779,-.9843;3.932,1.6455,-1.2237;3.9104,-.4573,-1.8227;1.3339,.1754,-.0349;1.4483,1.266,-1.9969;3.893,-.082,-2.8569;4.9481,-.7237,-1.5695;2.9478,-1.6045,-1.6717;1.8262,-1.6587,-2.5021;2.9809,-2.4615,-.5564;.7107,-2.4407,-2.1729;1.7859,-1.024,-3.3909;1.8947,-3.2634,-.2208;3.8616,-2.4563,.0933;.7216,-3.2205,-.9963;-.1572,-2.4891,-2.8335;1.9089,-3.9022,.664;-.3512,-3.9413,-.618;-1.1624,-3.5187,-.9673;/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_5.log oldchk=5.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_34242195/Gau-338411.chk" Charge = 0 Multiplicity = 1 2356 A 2071 A 3164 2356 7007.1842161982 89 1.00e+00 60 T 0.1095002 0.0408675 0.0380783 15 -2342.23268417 PT78668.300S Tue Oct 1 17:29:49 2024 -37.87401 -18.85383 -18.84255 -18.82100 -18.82006 -18.80954 -18.79986 -18.79900 -18.79223 -14.11711 -10.20153 -10.17553 -10.17194 -10.14600 -10.12338 -10.11208 -10.09511 -10.07510 -10.06677 -10.05956 -10.05691 -10.05641 -10.05626 -10.05616 -10.05562 -10.05438 -10.05405 -10.05395 -10.05201 -10.05085 -10.04962 -10.04695 -10.04475 -10.04417 -10.04397 -10.04228 -10.04186 -10.04176 -10.04153 -10.03927 -10.03560 -10.03290 -10.03281 -10.02955 -10.02727 -10.02665 -3.40681 -2.17193 -2.14511 -2.14036 -2.11660 -1.17812 -1.17711 -1.17638 -1.15231 -1.11873 -1.11482 -1.10601 -1.09576 -1.05928 -1.02750 -1.02123 -0.97312 -0.91809 -0.90753 -0.90066 -0.85903 -0.85236 -0.84838 -0.82998 -0.82360 -0.80743 -0.79682 -0.78814 -0.78081 -0.77454 -0.77175 -0.73194 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2.66611 2.67009 2.67264 2.67538 2.67952 2.68549 2.68712 2.68904 2.69170 2.69420 2.69564 2.69929 2.70663 2.70790 2.71115 2.71552 2.71733 2.72189 2.72780 2.73065 2.73260 2.73499 2.74042 2.74227 2.74600 2.74900 2.75052 2.75207 2.75562 2.75781 2.76215 2.76369 2.76484 2.76518 2.76853 2.77331 2.77360 2.77701 2.78201 2.78633 2.78752 2.79059 2.79136 2.79596 2.79937 2.80078 2.80371 2.80655 2.81095 2.81576 2.81879 2.82146 2.82336 2.82583 2.82886 2.82952 2.83194 2.83651 2.83755 2.84278 2.84410 2.84617 2.85117 2.85292 2.85652 2.85744 2.85908 2.86295 2.86612 2.87048 2.87249 2.87490 2.87831 2.88045 2.88512 2.88717 2.88797 2.89304 2.89452 2.89706 2.89959 2.90156 2.90440 2.90820 2.91092 2.91202 2.91572 2.92092 2.92184 2.92371 2.92568 2.93052 2.93343 2.93846 2.94087 2.94175 2.94561 2.95147 2.95295 2.95596 2.95984 2.96494 2.96630 2.96738 2.97214 2.97620 2.97763 2.97986 2.98283 2.98623 2.98883 2.99242 2.99482 2.99727 2.99950 3.00258 3.00334 3.00547 3.00717 3.01016 3.01132 3.01566 3.01942 3.02321 3.02567 3.02783 3.02883 3.03254 3.03555 3.03770 3.04154 3.04172 3.04429 3.04698 3.04758 3.05168 3.05390 3.05872 3.06071 3.06273 3.06494 3.06899 3.07252 3.07348 3.07647 3.07919 3.08107 3.08321 3.08471 3.08851 3.09123 3.09357 3.09886 3.10345 3.10437 3.10594 3.10832 3.11035 3.11420 3.11568 3.11957 3.12339 3.12527 3.12614 3.12883 3.13197 3.13433 3.13905 3.14240 3.14514 3.15035 3.15549 3.15677 3.15912 3.16108 3.16446 3.16863 3.16947 3.17104 3.17567 3.17773 3.18147 3.18340 3.18851 3.19153 3.19529 3.19558 3.19882 3.20073 3.20272 3.20485 3.20863 3.21032 3.21114 3.21426 3.21731 3.21821 3.22163 3.22254 3.22542 3.22680 3.23036 3.23287 3.23620 3.23786 3.24048 3.24174 3.24319 3.24770 3.25050 3.25362 3.25454 3.26110 3.26344 3.26830 3.26962 3.27169 3.27480 3.27539 3.27794 3.27952 3.28397 3.28576 3.28811 3.29077 3.29226 3.29547 3.29843 3.30117 3.30256 3.30663 3.30871 3.31340 3.31683 3.32045 3.32440 3.32594 3.32788 3.32898 3.33114 3.33161 3.33546 3.33919 3.34176 3.34746 3.34854 3.35008 3.35169 3.35453 3.35779 3.35925 3.36262 3.36804 3.36998 3.37486 3.37633 3.37794 3.37804 3.38419 3.38502 3.38888 3.39243 3.39360 3.39800 3.39998 3.40250 3.40725 3.40839 3.41170 3.41444 3.41654 3.41812 3.42116 3.42235 3.42338 3.42663 3.43027 3.43319 3.43646 3.44163 3.44391 3.44622 3.44705 3.44879 3.45125 3.45149 3.45489 3.45596 3.45918 3.46264 3.46337 3.46363 3.46678 3.46766 3.47062 3.47435 3.47821 3.48006 3.48138 3.48587 3.48642 3.49081 3.49319 3.49468 3.49723 3.50226 3.50627 3.50824 3.50899 3.51056 3.51312 3.51659 3.51905 3.52090 3.52259 3.52662 3.53067 3.53445 3.53689 3.54173 3.54382 3.54760 3.55097 3.55467 3.55814 3.56140 3.56433 3.56922 3.56957 3.57537 3.57877 3.58081 3.58359 3.58765 3.59062 3.59245 3.59466 3.59645 3.60066 3.60647 3.60813 3.61223 3.61813 3.62464 3.62764 3.62811 3.63178 3.64030 3.64273 3.64723 3.64921 3.65223 3.65262 3.65893 3.65971 3.66337 3.66408 3.66801 3.66977 3.67243 3.67553 3.67896 3.68155 3.68404 3.68652 3.68716 3.69194 3.69597 3.69930 3.70180 3.70584 3.70852 3.71287 3.71445 3.71594 3.71710 3.72009 3.72716 3.73015 3.73468 3.73715 3.74128 3.74453 3.75163 3.75355 3.75766 3.76217 3.76655 3.77002 3.77233 3.77940 3.78188 3.78634 3.78926 3.79232 3.79449 3.79960 3.80297 3.80601 3.80998 3.81417 3.81727 3.82141 3.82273 3.82562 3.83194 3.83458 3.83840 3.83998 3.84356 3.84655 3.84995 3.85185 3.85260 3.85686 3.86354 3.86589 3.86958 3.87058 3.87384 3.87663 3.88028 3.88551 3.88687 3.88853 3.89096 3.89265 3.89881 3.90013 3.90631 3.90962 3.91179 3.91416 3.91495 3.92311 3.92435 3.92616 3.93197 3.93457 3.93786 3.93972 3.94077 3.94262 3.94564 3.94730 3.95097 3.95524 3.95658 3.95908 3.96457 3.96744 3.97162 3.97271 3.97701 3.97923 3.98345 3.98802 3.99138 3.99249 3.99451 3.99615 4.00172 4.00334 4.00738 4.01266 4.01908 4.02164 4.02213 4.02549 4.02981 4.03157 4.03473 4.03599 4.03769 4.04290 4.04685 4.04801 4.04893 4.05858 4.06042 4.06100 4.06399 4.06641 4.06846 4.07192 4.07251 4.07343 4.07484 4.07654 4.07762 4.08546 4.08557 4.09370 4.09466 4.09577 4.09867 4.10071 4.10320 4.10563 4.11059 4.11462 4.11664 4.11772 4.12157 4.12567 4.12686 4.12975 4.13188 4.13746 4.13881 4.14427 4.14442 4.14516 4.14973 4.15312 4.15404 4.15674 4.15868 4.16221 4.16317 4.16520 4.16750 4.17250 4.17685 4.17849 4.18119 4.18348 4.18771 4.18903 4.19468 4.19759 4.20418 4.20902 4.21204 4.21254 4.21579 4.21776 4.22143 4.22570 4.23023 4.23189 4.23622 4.24095 4.24307 4.24634 4.25008 4.25270 4.25999 4.26365 4.27221 4.27626 4.27879 4.28151 4.28528 4.29175 4.29374 4.29795 4.30028 4.30405 4.30610 4.30920 4.31588 4.31655 4.32178 4.32559 4.32678 4.33311 4.33696 4.34260 4.34377 4.34668 4.35058 4.35236 4.35566 4.36442 4.36567 4.36933 4.37416 4.37647 4.38699 4.39606 4.39807 4.40365 4.40605 4.41041 4.41877 4.42232 4.42938 4.43285 4.43537 4.43765 4.44637 4.44942 4.45328 4.45943 4.46202 4.46496 4.46938 4.47707 4.48144 4.48698 4.48860 4.49315 4.49506 4.49664 4.50281 4.50555 4.50594 4.51152 4.51441 4.51552 4.52002 4.52326 4.52827 4.52929 4.53393 4.53618 4.54099 4.54187 4.54558 4.55173 4.55300 4.55873 4.56522 4.56727 4.57274 4.57704 4.57948 4.58866 4.59210 4.59841 4.60343 4.60671 4.60818 4.61559 4.61822 4.62107 4.62417 4.62739 4.62977 4.63024 4.63493 4.64116 4.64450 4.65157 4.65396 4.65526 4.65716 4.65957 4.66352 4.66482 4.66737 4.66885 4.67074 4.67674 4.67874 4.68653 4.68742 4.69245 4.69332 4.69478 4.70142 4.70332 4.70710 4.70901 4.72117 4.72713 4.72924 4.73185 4.73466 4.74235 4.74694 4.75522 4.76092 4.76805 4.77335 4.77492 4.77763 4.78300 4.78507 4.79207 4.79964 4.80076 4.80562 4.81244 4.81898 4.82317 4.82897 4.83402 4.83888 4.84656 4.85317 4.85440 4.85874 4.86147 4.86475 4.86596 4.87428 4.88077 4.88154 4.88488 4.88789 4.89194 4.89449 4.89883 4.90382 4.90996 4.91358 4.91725 4.92353 4.92529 4.93099 4.93369 4.93768 4.94208 4.94840 4.95232 4.96248 4.97468 4.97852 4.98677 4.98980 4.99285 4.99594 4.99790 5.00505 5.00623 5.01680 5.02317 5.03097 5.03635 5.04118 5.04462 5.04878 5.05217 5.05755 5.05910 5.06157 5.06689 5.06850 5.07483 5.07747 5.07890 5.08330 5.09022 5.09189 5.09557 5.09705 5.09948 5.10339 5.10609 5.10996 5.11337 5.11680 5.11913 5.12294 5.12486 5.12535 5.12834 5.13117 5.13624 5.14139 5.14677 5.15166 5.15455 5.15909 5.16074 5.16311 5.16908 5.17505 5.17886 5.18200 5.18632 5.19138 5.19653 5.19945 5.20156 5.20238 5.20508 5.20645 5.20738 5.20986 5.21549 5.22014 5.22524 5.22720 5.22988 5.23292 5.23641 5.24296 5.24536 5.24957 5.25300 5.25717 5.26393 5.26757 5.27150 5.27257 5.27806 5.28460 5.28936 5.28988 5.29829 5.30443 5.30806 5.31808 5.32025 5.32611 5.32908 5.33028 5.33127 5.33688 5.33781 5.34022 5.34954 5.35509 5.36421 5.36722 5.37579 5.37876 5.38843 5.39113 5.40796 5.41007 5.42401 5.42798 5.43090 5.43549 5.44066 5.44367 5.44742 5.45041 5.45253 5.45670 5.45998 5.46136 5.46807 5.47708 5.48290 5.48708 5.49182 5.49475 5.49567 5.50264 5.50358 5.51079 5.51290 5.51518 5.51822 5.52000 5.52412 5.52617 5.53187 5.53850 5.53888 5.54301 5.54718 5.54859 5.55701 5.56092 5.56173 5.57105 5.57884 5.58036 5.59882 5.60529 5.60968 5.62384 5.63359 5.64205 5.65961 5.66321 5.67371 5.68213 5.70122 5.70492 5.72064 5.72375 5.73183 5.74609 5.76777 5.78177 5.80279 5.81917 5.82237 5.85260 5.86302 5.87500 5.88155 5.92716 5.93963 5.95272 5.96962 5.98611 5.99686 6.01250 6.04065 6.05663 6.06208 6.07257 6.08133 6.09821 6.13794 6.17382 6.17532 6.23851 6.25102 6.26423 6.28772 6.30571 6.30637 6.32634 6.33486 6.35524 6.35859 6.37230 6.39536 6.40836 6.43997 6.44173 6.45753 6.49068 6.51202 6.54879 6.55460 6.59650 6.59875 6.61265 6.63403 6.66734 6.67476 6.68076 6.68357 6.69481 6.72106 6.74617 6.75157 6.76468 6.84508 6.85093 6.86802 6.87399 6.91333 6.92575 6.93991 6.94476 6.96552 6.98533 7.02100 7.03661 7.05596 7.09657 7.10328 7.15172 7.18216 7.25171 7.31743 7.32684 7.34942 21.90942 21.92047 21.93527 22.10923 22.17689 22.23098 22.24147 22.25100 22.31293 22.32435 22.33086 22.34669 22.36068 22.38234 22.38417 22.41430 22.42014 22.45020 22.45961 22.47286 22.49690 22.59400 22.67236 22.72320 22.72853 22.73536 22.73838 22.74487 22.75163 22.77644 22.81450 22.87644 22.89589 23.04556 23.12787 23.15094 31.81686 32.15933 42.28856 42.39456 42.46117 42.48750 42.49647 42.63508 42.70017 42.80604 106.66607 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 0.172210 0.408872 -0.423833 -0.188571 -0.190058 0.182306 -0.129908 -0.146614 0.245960 0.231828 0.354626 -0.432168 -0.459399 -0.389322 0.283014 0.249441 -0.256928 -0.072006 0.259740 -0.629149 0.238285 0.226782 0.227804 0.055535 -0.198628 -0.242080 -0.226807 0.234287 -0.210739 0.244511 -0.084892 0.247840 0.243889 0.740637 -0.549016 0.197214 0.174629 0.202490 -0.545548 0.175184 0.200335 0.197866 -0.572412 0.271318 0.292524 -0.316831 0.180912 0.199204 0.303222 -0.383433 -0.551265 0.198687 0.180231 0.194015 -0.217707 -0.106677 -0.520939 -0.521372 -0.521559 0.199584 0.200959 0.204703 0.200629 0.206100 0.205910 0.206665 0.203602 0.200537 -0.256958 -0.113522 0.203966 0.287635 -0.502476 -0.433739 -0.433288 0.262846 0.230203 -0.025066 -0.196543 -0.177680 -0.350573 0.242190 -0.288134 0.240558 0.259978 0.284699 0.234603 -0.319851 0.294924 -0.00000 0.2751 4.8441 -0.1684 4.8548 -270.7716 -289.0091 -280.3229 3.4803 -14.4561 -2.0335 9.2629 -8.9746 -0.2884 3.4803 -14.4561 -2.0335 211.7271 73.5051 -72.2776 -40.9730 62.3690 -115.3433 -61.1751 3.5915 15.6259 19.1646 -26249.5471 -7669.5182 -5018.7424 415.7911 -247.4251 -24.0289 -74.7201 -55.8262 -133.4739 -5538.1789 -5831.1426 -1967.7354 -60.2233 83.9713 35.4494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-5-18 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=-2342.2326842 RMSD=2.189e-09 Dipole=0.315091,-1.8782023,-0.1459535 Quadrupole=8.8466727,-6.9593084,-1.8873643,-2.1268073,10.0103375,-0.7958354 PG=C01 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