Gaussian 09 12-May-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 62 62 (5D, 7F) Aug-CC-pVTZ RB3LYP Aug-CC-pVTZ SP #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine Guess=Read 443.2923095999998 0 1 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4;44,45,46,50,47,49,43,48/E:(4,5)(6,7)(8,9)(10,11)(21,22,23);(1,2,3,4,5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1;/rA:62nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHNCCCCNCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;;s43;s44;s43;s46;s45s47;s48;s43s49;s44;s44;s45;s45;s46;s46;s47;s47;s49;s49;s50;s50;/rC:4.9327,-.2021,1.7422;4.5336,.7153,.7329;5.4987,1.3382,-.1088;6.8072,.9726,.1861;7.8144,1.5073,-.6743;5.2854,2.1375,-1.0367;3.0939,1.1721,.5608;3.1282,1.8868,-.2638;2.5106,1.9405,1.7916;2.4816,1.2777,2.6629;3.3979,3.1017,2.2419;3.7578,3.9294,1.2309;2.756,3.8849,3.1627;4.5422,2.7032,2.8526;1.1021,2.4628,1.5386;.0968,2.2505,2.4911;-1.198,2.7126,2.2841;-1.5004,3.4093,1.1017;-2.8301,3.8876,.876;-3.9127,4.2763,.694;-.5007,3.6346,.1406;.7884,3.1622,.3649;2.1632,.0484,.1185;1.2794,-.6204,.9739;.503,-1.6907,.5161;.598,-2.1141,-.8104;1.4735,-1.45,-1.679;2.2411,-.3814,-1.2169;5.9351,-.0616,2.137;4.2045,-.3987,2.5291;7.6709,1.1763,-1.7082;8.7635,1.1233,-.2935;7.8229,2.601,-.6516;.3298,1.7123,3.4048;-1.9712,2.5403,3.0249;-.7368,4.1736,-.7705;1.5493,3.3388,-.3868;1.1924,-.3263,2.0135;-.1733,-2.1937,1.2019;-.0044,-2.9444,-1.1668;1.5528,-1.7625,-2.7166;2.9231,.1271,-1.8933;5.1923,-1.9216,1.2438;5.788,-1.981,-.1192;5.9003,-3.4702,-.5496;3.9117,-2.6853,1.2448;4.2146,-4.1876,.9828;5.6193,-4.3678,.5854;6.4771,-3.9858,1.719;6.1309,-2.5506,2.2146;6.7583,-1.488,-.0672;5.1444,-1.3974,-.7801;6.9068,-3.678,-.923;5.1879,-3.7005,-1.3467;3.2874,-2.2578,.465;3.4273,-2.5263,2.21;3.5679,-4.5658,.1863;4.0333,-4.7844,1.881;7.5188,-4.0361,1.3907;6.3389,-4.7107,2.5259;7.0202,-1.92,2.2799;5.6347,-2.556,3.1885; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3378183.1.iqtc04.q/Gau-30878.inp" -scrdir="/scratch/3378183.1.iqtc04.q/" oldchk=DABCO_addition_step3_TS_SP_thf.chk nprocshared=12 mem=30GB #p b3lyp/aug-cc-pvtz empiricaldispersion=gd3bj scf=(xqc,conver=5) scrf 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,70=32201,72=20,74=-5,75=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,6=5,8=3,13=1,38=6,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 DABCO addition step 3 TS 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 12 12 12 16 12 16 12 1 12 1 12 19 19 19 12 12 12 12 12 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 2 0 0 1 1 1 1 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 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) 0.10000e-02 0.10000e-05 F 62 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. NBasis= 2208 RedAO= T EigKep= 1.06D-06 NBF= 2208 NBsUse= 2173 1.00D-06 EigRej= 9.96D-07 NBFU= 2173 Grimme-D3(BJ) -0.1541581060 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 443.2923095999998 AuxInfo=1/0/N:1,5,26,25,27,24,28,17,21,16,22,19,2,18,23,15,7,9,3,11,12,13,14,20,6,4;44,45,46,50,47,49,43,48/E:(4,5)(6,7)(8,9)(10,11)(21,22,23);(1,2,3,4,5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,19.3,24.1,25.1;/rA:62nC3C3C3OCO1CHCHCFFFC3C3C3C3C2N1C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHNCCCCNCCHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s2;s7;s7;s9;s9;s11;s11;s11;s9;s15;s16;s17;s18;s19;s18;s15s21;s7;s23;s24;s25;s26;s23s27;s1;s1;s5;s5;s5;s16;s17;s21;s22;s24;s25;s26;s27;s28;;s43;s44;s43;s46;s45s47;s48;s43s49;s44;s44;s45;s45;s46;s46;s47;s47;s49;s49;s50;s50;/rC:4.9327,-.2021,1.7422;4.5336,.7153,.7329;5.4987,1.3382,-.1088;6.8072,.9726,.1861;7.8144,1.5073,-.6743;5.2854,2.1375,-1.0367;3.0939,1.1721,.5609;3.1282,1.8868,-.2638;2.5106,1.9405,1.7916;2.4816,1.2777,2.6629;3.398,3.1017,2.2419;3.7578,3.9294,1.2309;2.756,3.8849,3.1626;4.5422,2.7032,2.8526;1.1021,2.4628,1.5386;.0968,2.2505,2.4911;-1.198,2.7126,2.2841;-1.5004,3.4093,1.1017;-2.8301,3.8876,.876;-3.9127,4.2763,.694;-.5007,3.6346,.1406;.7884,3.1622,.3649;2.1632,.0484,.1185;1.2794,-.6204,.9739;.503,-1.6907,.5161;.598,-2.1141,-.8103;1.4735,-1.45,-1.679;2.2411,-.3814,-1.2169;5.9351,-.0616,2.137;4.2045,-.3987,2.5291;7.6709,1.1763,-1.7082;8.7635,1.1233,-.2935;7.8229,2.6011,-.6516;.3298,1.7122,3.4048;-1.9712,2.5403,3.0249;-.7368,4.1736,-.7705;1.5493,3.3388,-.3868;1.1924,-.3263,2.0135;-.1733,-2.1937,1.2018;-.0044,-2.9445,-1.1668;1.5528,-1.7624,-2.7166;2.9231,.1271,-1.8933;5.1923,-1.9216,1.2438;5.788,-1.981,-.1192;5.9003,-3.4702,-.5496;3.9117,-2.6853,1.2448;4.2145,-4.1876,.9828;5.6193,-4.3678,.5854;6.4771,-3.9858,1.719;6.1309,-2.5506,2.2146;6.7583,-1.488,-.0672;5.1444,-1.3974,-.7801;6.9068,-3.678,-.923;5.1879,-3.7005,-1.3467;3.2874,-2.2578,.465;3.4273,-2.5263,2.21;3.5679,-4.5658,.1863;4.0333,-4.7844,1.881;7.5188,-4.0361,1.3907;6.3389,-4.7107,2.5259;7.0202,-1.92,2.2799;5.6347,-2.556,3.1885; 0.1949478 0.0845293 0.0697629 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= 2498 2498 2498 2498 2504 MxSgAt= 62 MxSgA2= 62. 1 Closed 1 1 1 -1622.33216926754 -1622.55750829810 -0.225339030554 -1622.54976091259 0.007747385506 -1622.56115250976 -0.011391597162 -1622.56130375517 -0.000151245414 -1622.56142045113 -0.000116695960 -1622.56143439319 -0.000013942058 -1622.56142115038 0.000013242808 -1622.56142337212 -0.000002221740 -1622.56142337 9 1.612254547968e+03 -1.140346712242e+04 4.360615296262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 19867026 IEndB= 19867026 NGot= 4026531840 MDV= 4013276509 LenX= 4013276509 LenY= 4006669039 Requested convergence on RMS density matrix=1.00D-05 within 64 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT487646.500S 2025-05-13T00:00:54.000 -14.39030 -14.32701 -14.32282 -10.42517 -10.25759 -10.22817 -10.22457 -10.21184 -10.20937 -10.20790 -10.20634 -10.20420 -10.20387 -10.20379 -10.20302 -10.20108 -10.20094 -10.20061 -10.20057 -10.19183 -10.19046 -10.18569 -10.18535 -10.17798 -10.17787 -10.17603 -10.17456 -10.17356 -10.13463 -1.30877 -1.22445 -1.22063 -1.05862 -0.99220 -0.96683 -0.91901 -0.91142 -0.88385 -0.86117 -0.83263 -0.79039 -0.77367 -0.77157 -0.76595 -0.75746 -0.75222 -0.74530 -0.69851 -0.69094 -0.67285 -0.65576 -0.65374 -0.64860 -0.63246 -0.62668 -0.61343 -0.60442 -0.59284 -0.59090 -0.57541 -0.56137 -0.54406 -0.53005 -0.52530 -0.51982 -0.51838 -0.51326 -0.50745 -0.49620 -0.47803 -0.47453 -0.47094 -0.46752 -0.45765 -0.45509 -0.44993 -0.44785 -0.44652 -0.43770 -0.43266 -0.43234 -0.43108 -0.42839 -0.42265 -0.42158 -0.41940 -0.41618 -0.41478 -0.41332 -0.41047 -0.40687 -0.40124 -0.39674 -0.39200 -0.38871 -0.38556 -0.37775 -0.37237 -0.37007 -0.36594 -0.35511 -0.35383 -0.35254 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0.85243 0.85313 0.85417 0.85695 0.86017 0.86102 0.86231 0.86415 0.86774 0.86847 0.87319 0.87383 0.87640 0.87924 0.87978 0.88269 0.88615 0.88675 0.88846 0.88993 0.89054 0.89329 0.89702 0.89831 0.90003 0.90378 0.90530 0.90738 0.91101 0.91214 0.91446 0.91571 0.91856 0.92083 0.92242 0.92396 0.92441 0.92756 0.92927 0.93200 0.93495 0.93733 0.93795 0.93973 0.94220 0.94381 0.94459 0.94763 0.94984 0.95105 0.95205 0.95342 0.95888 0.95937 0.96308 0.96465 0.96820 0.97032 0.97120 0.97319 0.97610 0.97715 0.97883 0.98031 0.98347 0.98481 0.98679 0.98979 0.99240 0.99432 0.99616 0.99692 0.99920 1.00162 1.00254 1.00514 1.00771 1.01109 1.01327 1.01434 1.01478 1.01757 1.02111 1.02227 1.02403 1.02591 1.03120 1.03293 1.03541 1.03690 1.03803 1.04276 1.04466 1.04585 1.04713 1.05191 1.05278 1.05499 1.05863 1.05901 1.06107 1.06388 1.06464 1.06735 1.06889 1.07206 1.07434 1.07596 1.07817 1.07862 1.08161 1.08335 1.08643 1.08800 1.08829 1.09000 1.09402 1.09557 1.09756 1.09812 1.10128 1.10582 1.10803 1.11037 1.11189 1.11202 1.11480 1.11645 1.11850 1.12128 1.12385 1.12547 1.12716 1.13267 1.13350 1.13404 1.13534 1.13801 1.14163 1.14353 1.14773 1.15031 1.15129 1.15274 1.15376 1.15479 1.15624 1.16082 1.16272 1.16472 1.16773 1.17120 1.17311 1.17534 1.17736 1.18038 1.18301 1.18447 1.18667 1.18794 1.18912 1.19230 1.19478 1.19586 1.19820 1.20149 1.20440 1.20592 1.21097 1.21375 1.21542 1.21569 1.22046 1.22172 1.22473 1.22776 1.23068 1.23159 1.23328 1.23564 1.23800 1.23997 1.24036 1.24467 1.24519 1.24726 1.24779 1.25337 1.25756 1.25908 1.26227 1.26411 1.26570 1.26746 1.27041 1.27352 1.27712 1.27915 1.28002 1.28305 1.28659 1.28837 1.29100 1.29200 1.29710 1.29812 1.30055 1.30172 1.30411 1.30464 1.30838 1.31256 1.31408 1.31516 1.31728 1.32121 1.32612 1.32814 1.32996 1.33171 1.33318 1.33427 1.33874 1.34169 1.34435 1.34585 1.34874 1.34931 1.35230 1.35429 1.35629 1.36365 1.36413 1.36459 1.36647 1.36855 1.37083 1.37412 1.37667 1.37892 1.38019 1.38264 1.38482 1.38694 1.38974 1.39281 1.39444 1.39782 1.40085 1.40126 1.40338 1.40517 1.40790 1.40949 1.41217 1.41277 1.41622 1.42060 1.42139 1.42433 1.42917 1.43006 1.43182 1.43363 1.43605 1.43998 1.44122 1.44437 1.44771 1.44933 1.45285 1.45401 1.45752 1.45976 1.46085 1.46449 1.46631 1.46819 1.47186 1.47550 1.47795 1.48063 1.48277 1.48340 1.48550 1.48820 1.49014 1.49178 1.49271 1.49772 1.49903 1.50029 1.50521 1.50559 1.50649 1.51105 1.51508 1.51784 1.51851 1.52325 1.52769 1.52973 1.53162 1.53322 1.53490 1.53655 1.53792 1.54183 1.54346 1.54436 1.54667 1.55014 1.55279 1.55704 1.55853 1.56044 1.56612 1.56686 1.56736 1.57045 1.57258 1.57317 1.57895 1.58081 1.58252 1.58441 1.58551 1.58730 1.58994 1.59302 1.59390 1.59563 1.59905 1.60262 1.60643 1.60700 1.60987 1.61242 1.61278 1.61806 1.61945 1.62139 1.62210 1.62391 1.62686 1.62973 1.63111 1.63252 1.63411 1.63695 1.63917 1.64098 1.64834 1.64959 1.65008 1.65132 1.65595 1.65981 1.66092 1.66324 1.66575 1.67042 1.67081 1.67270 1.67538 1.67750 1.67990 1.68073 1.68535 1.68659 1.68871 1.68993 1.69240 1.69456 1.69521 1.69723 1.70459 1.70659 1.70940 1.71136 1.71182 1.71269 1.71574 1.72173 1.72394 1.72673 1.72823 1.73023 1.73144 1.73516 1.73735 1.74217 1.74453 1.74632 1.74742 1.75234 1.75268 1.75416 1.75895 1.76117 1.76372 1.76508 1.76938 1.77217 1.77576 1.77616 1.77990 1.78222 1.78441 1.78553 1.79054 1.79358 1.79558 1.79882 1.80192 1.80368 1.80513 1.80640 1.80903 1.81242 1.81402 1.82120 1.82296 1.82621 1.82807 1.82892 1.83120 1.83586 1.83706 1.83982 1.84136 1.84309 1.84563 1.85085 1.85579 1.85874 1.86321 1.86450 1.86613 1.86910 1.87179 1.87364 1.87824 1.87935 1.88308 1.88540 1.88895 1.89242 1.89359 1.89712 1.90017 1.90122 1.90429 1.90592 1.90741 1.90806 1.91145 1.91658 1.92087 1.92704 1.92978 1.93141 1.93336 1.93566 1.93677 1.94089 1.94192 1.94506 1.95034 1.95119 1.95459 1.95815 1.96010 1.96341 1.96583 1.96877 1.97021 1.97270 1.97470 1.97548 1.97843 1.98135 1.98603 1.99101 1.99507 1.99789 2.00059 2.00258 2.00820 2.01041 2.01331 2.01618 2.02040 2.02184 2.02487 2.02665 2.03017 2.03688 2.03766 2.03991 2.04054 2.04705 2.04755 2.04921 2.05195 2.05610 2.05894 2.06027 2.06245 2.06557 2.07120 2.07278 2.07482 2.07630 2.08314 2.08555 2.08723 2.09287 2.09363 2.09659 2.10035 2.10448 2.10935 2.11197 2.11531 2.11598 2.11949 2.12060 2.12084 2.12869 2.12938 2.13276 2.13343 2.13871 2.14359 2.14906 2.15093 2.15305 2.15495 2.15866 2.16201 2.16706 2.16880 2.17035 2.17275 2.17634 2.18018 2.18596 2.19008 2.19336 2.19461 2.19969 2.20290 2.20501 2.21160 2.21211 2.21508 2.21650 2.22176 2.22327 2.22804 2.23016 2.23154 2.23428 2.24221 2.24524 2.24794 2.25217 2.25287 2.25518 2.26071 2.26776 2.27070 2.27447 2.27718 2.27856 2.28285 2.28685 2.28974 2.29495 2.29880 2.30115 2.30438 2.30886 2.30942 2.31140 2.31506 2.31785 2.32293 2.32591 2.32788 2.33324 2.33411 2.34155 2.34308 2.34537 2.35043 2.35423 2.35524 2.35903 2.36295 2.36585 2.36674 2.37421 2.38065 2.38449 2.39001 2.39140 2.39443 2.39893 2.40268 2.40473 2.41220 2.41466 2.41521 2.41883 2.42195 2.42453 2.43172 2.43316 2.44103 2.44644 2.45090 2.45171 2.45346 2.46196 2.47100 2.47491 2.47635 2.48011 2.48440 2.48626 2.49117 2.49487 2.49724 2.50273 2.50640 2.50991 2.51761 2.52092 2.52441 2.52816 2.53466 2.53555 2.53906 2.54525 2.54554 2.54759 2.54957 2.55741 2.56364 2.56777 2.57315 2.57631 2.58502 2.58554 2.59380 2.59684 2.60094 2.60332 2.60545 2.61411 2.61956 2.62757 2.63778 2.64063 2.64230 2.64655 2.64949 2.65120 2.65408 2.66044 2.67534 2.67877 2.68486 2.68564 2.69088 2.70289 2.70653 2.71366 2.71502 2.72254 2.72660 2.73248 2.73662 2.74742 2.75766 2.76289 2.76403 2.76856 2.77386 2.77884 2.78217 2.79146 2.79792 2.80160 2.80820 2.80970 2.81309 2.82747 2.83144 2.83727 2.84223 2.84935 2.85169 2.85908 2.86277 2.86683 2.87553 2.88089 2.88472 2.89219 2.90775 2.90989 2.91238 2.91951 2.92195 2.93142 2.93981 2.94290 2.94822 2.95438 2.96139 2.96515 2.97318 2.98194 2.98793 2.99255 2.99422 3.00269 3.00959 3.01609 3.02002 3.02690 3.03133 3.03608 3.03909 3.04722 3.05363 3.05691 3.05876 3.06566 3.07010 3.07104 3.08028 3.08277 3.09214 3.09556 3.10263 3.10725 3.11495 3.11652 3.12274 3.12839 3.13467 3.14631 3.15249 3.15387 3.15846 3.15972 3.16290 3.16828 3.17232 3.18128 3.18383 3.18490 3.19040 3.19800 3.20131 3.20210 3.20568 3.21027 3.21910 3.22134 3.22470 3.22896 3.23316 3.23727 3.24016 3.24473 3.24669 3.25220 3.25561 3.25765 3.25885 3.26045 3.26940 3.27127 3.28038 3.28089 3.28442 3.28944 3.29218 3.29511 3.29870 3.30483 3.31031 3.31489 3.31970 3.32205 3.32419 3.32781 3.33006 3.33322 3.33856 3.34114 3.34786 3.35249 3.35497 3.35897 3.36390 3.36809 3.37128 3.37351 3.38136 3.38332 3.38713 3.38842 3.39009 3.39534 3.39617 3.40152 3.40339 3.40583 3.40920 3.41452 3.41818 3.42164 3.42357 3.43084 3.43272 3.43501 3.43946 3.44223 3.44349 3.44859 3.45374 3.45701 3.45951 3.46377 3.46690 3.46964 3.47362 3.47680 3.48064 3.48300 3.48661 3.49100 3.49200 3.49547 3.49988 3.50159 3.50592 3.50983 3.51316 3.51619 3.51728 3.52279 3.52598 3.52999 3.53397 3.53700 3.53800 3.54123 3.54800 3.54934 3.55203 3.55710 3.56154 3.56474 3.56692 3.57147 3.57293 3.57739 3.57856 3.58205 3.58832 3.58984 3.59493 3.59611 3.59962 3.60428 3.60673 3.61523 3.61723 3.62107 3.62417 3.62648 3.62955 3.63282 3.63373 3.63640 3.63734 3.64375 3.64793 3.65063 3.65654 3.66019 3.66331 3.66643 3.67010 3.67122 3.67398 3.67587 3.67732 3.68288 3.68485 3.68719 3.69161 3.69507 3.69907 3.70155 3.70605 3.70894 3.70999 3.71191 3.71318 3.71952 3.72352 3.72444 3.72966 3.73250 3.73626 3.73783 3.74389 3.74558 3.74725 3.75072 3.75653 3.75981 3.76337 3.76580 3.77038 3.77362 3.77501 3.77630 3.78015 3.78163 3.78670 3.78807 3.79231 3.79369 3.79756 3.79959 3.80230 3.80608 3.80951 3.81378 3.81638 3.82228 3.82443 3.82970 3.83194 3.83533 3.83722 3.84145 3.84426 3.84511 3.85326 3.85460 3.86022 3.86225 3.86480 3.86604 3.87071 3.87715 3.88030 3.88165 3.88398 3.88894 3.89235 3.89532 3.89766 3.90244 3.90598 3.91372 3.91505 3.91864 3.91984 3.92103 3.92632 3.93037 3.93174 3.93945 3.94295 3.94382 3.94488 3.94894 3.94916 3.95324 3.95776 3.96228 3.96497 3.96810 3.97001 3.97136 3.97244 3.97859 3.98359 3.98663 3.98811 3.99108 3.99707 4.00084 4.00415 4.00651 4.00870 4.01239 4.01789 4.02115 4.02233 4.02917 4.03158 4.03368 4.03636 4.04011 4.04073 4.04594 4.04989 4.05173 4.05287 4.05764 4.06146 4.06713 4.06879 4.07317 4.07575 4.07755 4.08170 4.08742 4.08949 4.09283 4.09380 4.10126 4.10522 4.10771 4.11689 4.12229 4.12465 4.12485 4.12737 4.13270 4.13378 4.13658 4.13852 4.14299 4.14630 4.14892 4.15154 4.15768 4.16142 4.16395 4.16752 4.16830 4.17431 4.17690 4.18334 4.18811 4.18931 4.19024 4.19324 4.19680 4.20310 4.20506 4.20836 4.21358 4.21762 4.22200 4.22391 4.22886 4.23134 4.23434 4.23865 4.24157 4.24924 4.25023 4.25295 4.25629 4.26184 4.26571 4.27067 4.27501 4.27687 4.28081 4.28678 4.29099 4.29153 4.29761 4.30159 4.30930 4.31286 4.31435 4.31553 4.31957 4.32820 4.33167 4.33382 4.33643 4.33969 4.34361 4.34886 4.35351 4.35616 4.35876 4.36005 4.36415 4.37001 4.37121 4.37867 4.38767 4.38956 4.39429 4.39827 4.40408 4.40785 4.41282 4.41987 4.42208 4.42582 4.42898 4.43203 4.43929 4.44372 4.44753 4.45197 4.45482 4.45829 4.46537 4.46932 4.47866 4.48037 4.48105 4.48884 4.49218 4.49411 4.50047 4.50468 4.50937 4.51579 4.51771 4.52026 4.52420 4.53010 4.53840 4.54142 4.54715 4.54832 4.55062 4.55325 4.56126 4.56283 4.56795 4.57735 4.58246 4.58346 4.58791 4.59054 4.59429 4.59974 4.60007 4.60248 4.60861 4.61258 4.61393 4.61613 4.62568 4.62782 4.63540 4.63805 4.63972 4.64317 4.64750 4.64975 4.65297 4.65680 4.65861 4.66791 4.67266 4.67626 4.68186 4.68641 4.68886 4.69479 4.70405 4.70557 4.70897 4.71402 4.71987 4.72740 4.73249 4.73486 4.73987 4.74305 4.74643 4.75404 4.75530 4.76031 4.76091 4.77537 4.77803 4.78109 4.78374 4.79102 4.79716 4.80326 4.80498 4.80957 4.81342 4.81818 4.82310 4.82689 4.83132 4.83527 4.83724 4.84433 4.85172 4.85649 4.86338 4.86815 4.86999 4.87899 4.88042 4.88428 4.88764 4.89157 4.89702 4.90142 4.90694 4.90869 4.90926 4.91348 4.91741 4.92086 4.92749 4.93374 4.93917 4.94194 4.94598 4.95160 4.95702 4.96010 4.96034 4.96958 4.97415 4.97961 4.98388 4.98829 4.99713 5.00116 5.00402 5.00980 5.01143 5.01349 5.02523 5.02603 5.03096 5.03206 5.03566 5.03880 5.04466 5.05232 5.05758 5.06007 5.06200 5.06842 5.07399 5.07759 5.07956 5.08241 5.09019 5.09623 5.09842 5.10172 5.10775 5.11477 5.11660 5.12491 5.13360 5.13581 5.14278 5.14672 5.14835 5.15872 5.16187 5.16761 5.18177 5.18346 5.18749 5.19045 5.20255 5.21443 5.21980 5.22927 5.23102 5.23527 5.23669 5.24630 5.25306 5.25552 5.26156 5.26654 5.27367 5.27701 5.27991 5.28673 5.29348 5.29412 5.30301 5.30584 5.30897 5.31435 5.31804 5.32945 5.33214 5.34006 5.34771 5.35184 5.35575 5.36256 5.37159 5.37174 5.37774 5.38563 5.39648 5.40046 5.40425 5.41076 5.41159 5.42137 5.43412 5.44011 5.44168 5.44795 5.45393 5.46140 5.46275 5.47323 5.47729 5.48173 5.48476 5.49265 5.49718 5.50477 5.51125 5.51384 5.51848 5.53462 5.53887 5.54768 5.55199 5.55495 5.55893 5.56981 5.57010 5.57157 5.57827 5.58987 5.59806 5.60553 5.61368 5.62425 5.62874 5.63842 5.65655 5.66434 5.66972 5.67500 5.68301 5.68638 5.69344 5.70451 5.72905 5.74036 5.74097 5.74956 5.75414 5.76475 5.76597 5.77326 5.78284 5.78882 5.79285 5.80350 5.81961 5.82603 5.83032 5.84669 5.85821 5.87526 5.88326 5.89003 5.89623 5.90694 5.91365 5.91586 5.93518 5.93907 5.94724 5.96793 5.98337 5.98907 5.99488 5.99943 6.01563 6.02505 6.04440 6.05845 6.06435 6.06689 6.07123 6.08716 6.09241 6.11334 6.12245 6.13359 6.14886 6.14977 6.15478 6.17737 6.19480 6.20235 6.20496 6.21333 6.22846 6.23390 6.25107 6.25375 6.25812 6.28189 6.28694 6.29321 6.31445 6.32497 6.33106 6.33742 6.34223 6.36622 6.41557 6.44102 6.45994 6.46620 6.47615 6.48768 6.49560 6.50231 6.53203 6.53868 6.54915 6.55678 6.57366 6.57552 6.59240 6.59890 6.61711 6.62620 6.63243 6.64779 6.67321 6.67537 6.68349 6.69776 6.71033 6.72465 6.74583 6.77535 6.78986 6.79301 6.80099 6.81376 6.81644 6.85036 6.85441 6.86714 6.87964 6.88305 6.89658 6.90120 6.91282 6.91673 6.93738 6.94746 6.94953 6.97890 6.99541 7.04599 7.06939 7.19147 7.22964 7.27998 7.34843 7.38682 7.44146 7.46114 7.51137 7.59464 7.70108 8.01937 8.07638 8.49677 8.51444 8.53467 8.54367 8.57791 8.60784 8.72302 8.73381 8.79758 8.81571 8.84414 8.87981 8.90594 8.92258 8.94096 8.97634 8.98728 9.01485 9.02042 9.03116 9.03650 9.07435 9.09959 9.11234 9.14610 9.15911 9.17240 9.20097 9.22091 9.22780 9.27156 9.40573 9.52075 9.53186 9.69347 9.70915 15.33159 15.42825 15.81872 15.83427 15.93183 16.14893 16.28332 16.32738 16.47215 16.55616 16.98244 17.28966 17.72333 18.01900 18.05388 18.24211 18.43320 18.53142 18.70576 18.90227 19.02630 19.22000 19.27616 19.47192 19.64977 19.71406 19.90680 20.05635 20.11480 20.24317 20.49326 21.04601 21.61785 21.88058 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 C C C O C O C H C H C F F F C C C C C N C C C C C C C C H H H H H H H H H H H H H H N C C C C N C C H H H H H H H H H H H H -0.483119 0.316344 0.932422 -0.332546 -0.779209 -1.260215 0.325784 0.002635 0.519390 -0.159392 0.941339 -0.559399 -0.487713 -0.502072 1.162284 -0.662864 -0.823595 1.421371 0.341113 -0.874572 -0.688717 -0.921016 0.886152 -0.470315 -0.449889 -0.230883 -0.540271 -0.746843 0.260612 0.357449 0.271692 0.185642 0.230795 0.233099 0.149420 0.177374 0.368312 0.153057 0.315276 0.251485 0.339837 0.346288 1.714736 -0.795572 -0.650212 -0.533443 -0.427518 -0.521230 -0.508684 -0.498341 0.297004 0.431311 0.236589 0.114704 0.365740 0.186727 0.252267 0.055462 0.167710 0.243574 0.247891 0.104746 0.00000 6.6571 -13.5512 4.0631 15.6352 -201.8667 -231.0573 -185.5627 -25.3127 16.2260 -15.1152 4.2955 -24.8951 20.5996 -25.3127 16.2260 -15.1152 -1402.6056 -380.6752 -435.0944 -563.9168 -439.4562 -83.4338 -569.0801 -141.2305 -179.4763 -49.3891 -18824.6796 -9939.1703 -2659.9041 810.6684 -693.0981 2029.7745 -931.1475 -1147.5018 -700.7622 -5787.1061 -3762.7216 -1946.8018 -563.8271 -256.6752 208.3172 GINC-G1NODEN8 G23BLIMBURG 2025-05-13T00:00:00.000 0 DABCO addition step 3 TS 0 1 Version=ES64L-G09RevD.01 HF=-1622.5614234 RMSD=2.934e-06 Dipole=2.6191139,-5.3314434,1.5985428 Quadrupole=3.1936204,-18.5088821,15.3152618,-18.8193834,12.0636555,-11.2377725 PG=C01 [X(C26H28F3N3O2)] 0 4.932657 -0.202083 1.742205 0 4.533622 0.715286 0.732873 0 5.498703 1.338228 -0.108787 0 6.807198 0.97255 0.186077 0 7.814388 1.507291 -0.674299 0 5.285372 2.137501 -1.036693 0 3.093906 1.172094 0.560851 0 3.128208 1.886816 -0.263814 0 2.510603 1.940464 1.791633 0 2.48161 1.277742 2.662936 0 3.397954 3.101743 2.241875 0 3.757831 3.929443 1.23087 0 2.755977 3.884921 3.162646 0 4.542158 2.70319 2.852561 0 1.102117 2.462802 1.538571 0 0.096776 2.250493 2.49113 0 -1.198024 2.712619 2.284076 0 -1.500368 3.409317 1.10165 0 -2.830141 3.887626 0.875986 0 -3.912652 4.276348 0.694006 0 -0.500694 3.634576 0.140581 0 0.788449 3.162211 0.364938 0 2.163211 0.048382 0.118462 0 1.279444 -0.620439 0.973874 0 0.502961 -1.690696 0.51609 0 0.59801 -2.114108 -0.810345 0 1.47348 -1.450036 -1.678975 0 2.241121 -0.381414 -1.216885 0 5.935098 -0.061619 2.137023 0 4.204496 -0.39875 2.529072 0 7.670856 1.176314 -1.708211 0 8.763518 1.123324 -0.293521 0 7.82294 2.601051 -0.651646 0 0.329779 1.712248 3.404788 0 -1.971174 2.540309 3.024889 0 -0.736757 4.173637 -0.770463 0 1.549304 3.338842 -0.386778 0 1.192373 -0.326313 2.013514 0 -0.173279 -2.19372 1.201845 0 -0.004444 -2.944451 -1.16683 0 1.552834 -1.762446 -2.716555 0 2.923081 0.127082 -1.893269 0 5.192298 -1.921608 1.243808 0 5.788011 -1.980978 -0.119244 0 5.900308 -3.470238 -0.549586 0 3.911724 -2.685279 1.244793 0 4.214546 -4.187637 0.982755 0 5.619326 -4.367828 0.585386 0 6.477082 -3.985789 1.719048 0 6.130876 -2.550574 2.214557 0 6.758316 -1.488007 -0.06715 0 5.144431 -1.397436 -0.780113 0 6.906818 -3.678009 -0.922983 0 5.187915 -3.700549 -1.346716 0 3.287442 -2.25783 0.465016 0 3.42734 -2.526315 2.209988 0 3.567944 -4.565761 0.18631 0 4.033324 -4.784439 1.880962 0 7.518799 -4.036083 1.390695 0 6.338898 -4.710733 2.525914 0 7.020168 -1.919984 2.279896 0 5.634674 -2.556003 3.188487