Gaussian 16 GINC-COMET-02-13 ABELLING -169.87473954 ES64L-G16RevC.01 RB3LYP 6-31+G(d,p) FOpt # opt freq b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj temperature=219.15 g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/abelling/35952103/Gau-14157.inp" -scrdir="/scratch/abelling/35952103/" PT82249.200S 2020-09-18T20:17:28.000+02:00 0 1-A -3562.1007383 3.099E-9 1.072E-6 -8.4457809,8.5018161,-0.0560353,-6.6780436,-2.1662812,13.2537745 C01 [X(C33H35Cl1F12N2O3Si1)] -0.8352622 0.7203935 -0.3590457 763.8840383999996 AuxInfo=1/0/N:18,22,62,66,70,4,3,27,28,1,40,41,49,50,46,55,16,39,48,42,44,51,53,2,34,36,14,12,38,60,59,57,58,26,75,76,77,78,79,80,84,85,86,81,82,83,11,33,35,37,61,74/E:(1,2)(3,4,5)(8,9)(11,12,13,14)(15,16)(18,19)(20,21,22,23)(25,26)(30,31,32,33)(35,36,37,38,39,40,41,42,43,44,45,46)(49,50)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,26.3,49.1,50.1/rA:87CCCCHHHHHHNCHCHCHCHHHCHHHClCCHHHHNC3O1C3O1CC3C3C3C3HC3HC3HC3C3C3C3HC3HC3HCCCCOCHHHCHHHCHHHSiFFFFFFFFFFFFH/rB:;s2;s1s3;s1;s1;s2;s3;s4;s4;s1s2;s11;s12;s12;s14;s14;s16;s16;s18;s18;s18;s16;s22;s22;s22;s14;;s27;s27;s27;s28;s28;s12;s27s33;s34;s28s33;s36;s2;s38;s39;s39;s40;s40;s41;s41;s42s44;s46;s38;s48;s48;s49;s49;s50;s50;s51s53;s55;s51;s53;s44;s42;s38;;s62;s62;s62;;s66;s66;s66;;s70;s70;s70;s61s62s66s70;s60;s60;s60;s59;s59;s59;s58;s58;s58;s57;s57;s57;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-02-13 ABELLING -169.87473954 ES64L-G16RevC.01 RB3LYP 6-31+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 2 q #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre 1/10=4,29=7,30=1,38=1,40=1,112=219150/1,3 2/12=2,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 -169.87473954 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/abelling/35952103/Gau-14158.chk" PT718056S 2020-09-19T22:50:25.000+02:00 453.293 0.676 420.919 -4.247 14.771 411.051 666.313 22.859 616.993 -5.388 9.082 651.314 0 1-A -3562.1007383 1.765E-9 1.072E-6 0.6490573 0.679708 -3561.4210302 -3561.4203362 -3561.5100621 -8.4457798,8.5018159,-0.0560361,-6.6780426,-2.1662814,13.2537745 C01 [X(C33H35Cl1F12N2O3Si1)] -0.8352621 0.7203935 -0.3590456 0.2304435 0.1135234 -0.0310956 0.0951001 0.2533845 -0.1572496 0.0715179 -0.1972148 0.3307739 0.0368956 -0.1706854 0.070003 -0.3569753 0.598803 -0.1250337 0.1099137 0.0035499 0.1101722 0.0428762 0.0342087 0.0482317 -0.0054725 -0.0162106 -0.0008545 0.0645851 0.0233815 0.0488845 0.0965834 0.0159065 0.0177787 0.0172809 0.0564187 -0.0679535 0.0202229 -0.0427764 0.1193772 -0.0349921 0.072884 -0.0753507 0.0284362 -0.0426361 0.0746062 -0.0655974 0.1106604 -0.0729383 0.0329692 -0.0497636 -0.0335727 -0.0583242 -0.042594 -0.0038387 -0.0297638 -0.0809372 -0.0135607 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-0.3632937 0.219998 0.2629764 0.2484735 -0.7869692 -0.3682523 -0.1510918 -0.2483254 -0.1699385 -0.6086739 -0.1797895 -0.1614814 -0.1364282 -0.655108 -0.5569104 0.3839134 -0.1860422 0.2902216 -0.6145925 0.1354899 -0.0740632 0.1212781 -0.4975732 -0.4998807 -0.025791 -0.1605778 -0.0216518 -0.3169436 0.0349004 -0.1407482 0.0605419 -0.7335191 -0.8376641 0.1953506 0.1485999 0.2392323 -0.5390248 -0.1223222 0.190226 -0.1520938 -0.3363335 -0.6392502 -0.3129035 0.0592639 -0.3419153 -0.8444511 0.1494683 0.0729255 0.1543116 -0.2726426 -0.0075822 0.0986192 0.0332405 0.0757687 -0.013488 -0.0507287 0.0033119 -0.0302647 0.0832922 453.2925713|0.6770247|420.9186656|-4.2471361|14.7704166|411.0511726 763.8840383999996 AuxInfo=1/0/N:18,22,62,66,70,4,3,27,28,1,40,41,49,50,46,55,16,39,48,42,44,51,53,2,34,36,14,12,38,60,59,57,58,26,75,76,77,78,79,80,84,85,86,81,82,83,11,33,35,37,61,74/E:(1,2)(3,4,5)(8,9)(11,12,13,14)(15,16)(18,19)(20,21,22,23)(25,26)(30,31,32,33)(35,36,37,38,39,40,41,42,43,44,45,46)(49,50)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,26.3,49.1,50.1/rA:87CCCCHHHHHHNCHCHCHCHHHCHHHClCCHHHHNC3O1C3O1CC3C3C3C3HC3HC3HC3C3C3C3HC3HC3HCCCCOCHHHCHHHCHHHSiFFFFFFFFFFFFH/rB:;s2;s1s3;s1;s1;s2;s3;s4;s4;s1s2;s11;s12;s12;s14;s14;s16;s16;s18;s18;s18;s16;s22;s22;s22;s14;;s27;s27;s27;s28;s28;s12;s27s33;s34;s28s33;s36;s2;s38;s39;s39;s40;s40;s41;s41;s42s44;s46;s38;s48;s48;s49;s49;s50;s50;s51s53;s55;s51;s53;s44;s42;s38;;s62;s62;s62;;s66;s66;s66;;s70;s70;s70;s61s62s66s70;s60;s60;s60;s59;s59;s59;s58;s58;s58;s57;s57;s57;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;