Gaussian 16 GINC-COMET-05-22 CROIX Rh RPTAD Int no adam 2 (from pIRC) ES64L-G16RevC.01 RB3LYP GenECP FOpt # scf=xqc B3LYP/genecp opt=(maxstep=3) freq=noraman int=ultrafine EmpiricalDispersion=gd3bj scrf=(pcm,solvent=dichloromethane) g16 /opt/gaussian/16.C.01/g16/l1.exe "/scratch/croix/35835937/Gau-5454.inp" -scrdir="/scratch/croix/35835937/" PT780422.300S 2020-09-13T15:44:42.000+02:00 0 1-A -4110.2367385 2.409E-9 2.335E-6 21.2173333,3.1188474,-24.3361807,4.2995978,-8.9846413,-9.2575978 C01 [X(C62H50N4O17Rh2)] -1.8024943 -3.4532877 8.3142831 1278.4910000000018 AuxInfo=1/0/N:56,49,54,19,15,17,1,6,47,13,14,2,5,11,46,12,3,4,45;113,99,101,97,98,37,94,96,91,92,33,90,93,95,25,29;105,69,71,67,68,38,64,66,61,62,34,60,63,65,26,32;109,84,86,82,83,39,79,81,76,77,35,75,78,80,27,30;132,126,128,124,125,40,121,123,118,119,36,117,120,122,28,31;23;24/E:(5,6)(10,11);4*(2,3)(4,5)(7,8)(9,10)(13,14)(15,16);;/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;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:135C3C3C3C3C3C3HHHHCC3C3C3C3HC3HC3HHHRhRhOOOOOOOOC3C3C3C3CCCCHHHHOC3CHCHHHHC3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHNC3C3O1C3O1C3C3C3C3HC3HHHCHHHCHHHCHHHNC3C3O1C3O1C3C3C3C3HC3HHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s23;s23;s23;s24;s24;s24;s24;s25s29;s26s32;s27s30;s28s31;s33;s34;s35;s36;s37;s38;s39;s40;s4;s45;s46;s47;s46;s49;s49;s11;s47;s47;s54;s54;s56;s56;s49;s38;s60;s60;s61;s61;s62;s62s64;s64;s66;s67;s67;s68s69;s68;s69;s71;s39;s75;s75;s76;s76;s77;s77s79;s79;s81;s82;s82;s83s84;s83;s84;s86;s37;s90;s90;s91;s91;s92;s92s94;s94;s96;s97;s97;s98s99;s98;s99;s101;s38;s105;s105;s105;s39;s109;s109;s109;s37;s113;s113;s113;s40;s117;s117;s118;s118;s119;s119s121;s121;s123;s124;s124;s125s126;s125;s126;s128;s40;s132;s132;s132;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COMET-05-22 CROIX Rh RPTAD Int no adam 2 (from pIRC) 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 1/8=3,10=4,29=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 1/8=3,10=4,30=1/3 99//99 Rh RPTAD Int no adam 2 (from pIRC) Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/croix/35835937/Gau-5458.chk" PT440893.700S 2020-09-14T07:04:05.000+02:00 1088.704 3.105 990.604 -45.487 -12.875 1126.577 1338.083 -7.111 1248.426 -53.027 -16.511 1537.626 0 1-A -4110.2367385 2.663E-9 2.335E-6 1.0277194 1.1035713 -4109.1331672 -4109.132223 -4109.3216593 21.2172941,3.1188627,-24.3361568,4.2995785,-8.984643,-9.2576121 C01 [X(C62H50N4O17Rh2)] -1.802498 -3.453289 8.3142872 0.0831453 -0.0718348 -0.0244953 -0.0815761 0.1170124 0.0444871 -0.0180321 -0.0014701 -0.0959802 -0.2418518 0.0360303 0.0960065 0.2834974 -0.0385694 -0.1247502 0.028476 -0.0904129 -0.1781114 0.6564314 0.1074286 -0.8595818 -0.0891515 0.0575149 0.0200667 -0.2789099 0.0199761 0.1600635 0.1718998 -0.0466763 0.1999873 -0.567494 0.3542777 0.2355486 -0.186873 0.1115675 -0.0372957 0.1635445 -0.0165571 -0.1149631 0.0501451 0.0657046 0.0254121 0.0051282 0.018902 -0.0553649 -0.0983381 -0.0484137 0.0437513 0.0813197 -0.1007106 -0.0737732 -0.0338427 0.0147717 -0.1727011 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