Gaussian 16 GINC-COMET-08-32 CROIX Rh SPTAD TSS N2 extrusion ES64L-G16RevC.01 RB3LYP GenECP FTS # scrf=(pcm,solvent=dichloromethane) scf=xqc b3lyp/genecp opt=(ts,calcfc,noeigen,maxstep=3) freq=noraman empiricaldispersion=gd3bj int=ultrafine g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/36370369/Gau-17726.inp" -scrdir="/scratch/croix/36370369/" PT655993.900S 2020-10-13T18:31:58.000+02:00 0.000 0.000 0.000 0.000 0.000 0.000 1290.519 44.449 1262.675 -25.964 110.709 1454.280 0 1-A -4219.7381222 2.138E-9 1.001E-6 30.9465581,-17.8838474,-13.0627107,-9.4811457,-5.0392862,-5.660632 C01 [X(C62H50N6O17Rh2)] 0.3521956 1.6098365 5.4400078 1306.5044000000019 AuxInfo=1/0/N:120,111,118,104,97,99,94,101,112,92,93,90,96,110,89,88,91,87,137,136,109;85,47,48,44,45,21,41,43,38,39,11,37,40,42,3,4;16,32,33,29,30,15,26,28,23,24,14,22,25,27,5,6;20,77,78,74,75,19,71,73,68,69,12,67,70,72,7,8;18,62,63,59,60,17,56,58,53,54,13,52,55,57,9,10;1;2/E:(5,6)(10,11);4*(2,3)(4,5)(7,8)(9,10)(13,14)(15,16);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.2;4*2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15-1,16-1;;/rA:137RhRhOOOOOOOOC3C3C3C3CCCCCCCNC3C3O1C3O1C3C3C3HC3C3HHHNC3C3O1C3O1C3C3C3HC3C3HHHNC3C3O1C3O1C3C3C3HC3C3HHHNC3C3O1C3O1C3C3C3HC3C3HHHHHHCHCC3C3C3C3C3C3C3HC3C3HC3HC3HHC3HHHHOCCCHHHHHC3HC3HHHHHHHHHHHHHHHN2N1/rB:s1;s1;s2;s1;s2;s1;s2;s1;s2;s3s4;s7s8;s9s10;s5s6;s14;s15;s13;s17;s12;s19;s11;s15;s22;s22;s23;s23;s24;s24s26;s26;s28;s29;s29;s30s32;s30;s32;s33;s21;s37;s37;s38;s38;s39;s39s41;s41;s43;s44;s44;s45s47;s45;s47;s48;s17;s52;s52;s53;s53;s54;s54s56;s56;s58;s59;s59;s60s62;s60;s62;s63;s19;s67;s67;s68;s68;s69;s69s71;s71;s73;s74;s74;s75s77;s75;s77;s78;s15;s17;s19;s21;s21;s1;s87;s87;s88;s88;s89;s89;s90;s90;s91;s92;s92;s93;s93;s94s96;s94;s96;s97s99;s97;s99;s101;s104;s91;s109;s110;s110;s111;s111;s112;s112;s110;s112;s118;s118;s120;s120;s111;s85;s85;s85;s18;s18;s18;s16;s16;s16;s20;s20;s20;s87;s136;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-08-32 CROIX Rh SPTAD TSS N2 extrusion ES64L-G16RevC.01 RB3LYP GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 1/5=1,8=3,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-5,82=7,116=1,124=41,140=1/1,2,3 4/5=101/1 5/5=2,8=3,13=1,38=6,98=1/2,8 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 1/5=1,8=3,10=4,11=1,30=1/3 99//99 Rh SPTAD TSS N2 extrusion Redundant internal coordinates found in file. (old form). 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