Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 4s1p 7s6p5d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 0 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 C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H 1 2 3 2 1 4 4 4 1 1 1 1 1 1 4 4 4 4 4 5 2 1 1 4 4 4 2 2 1 2 1 4 4 4 4 2 4 1 4 4 4 1 Pd ECP Def2-ECP 19 Pd 1 388.5615999999998 AuxInfo=1/0/N:5,12,11,13,10,14,9,1,3,2,4;31,29,30,28;23,22,21,27;38,36;20/E:(3,4)(5,6);;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3O1NOCHHHC3C3C3C3C3CHHHHH2PdOC3CHHHO1OC3OCHHHHOHCHHH/rB:s1;s1;s3;s4;s5;s5;s5;s1;s9;s10;s11;s12;s9s13;s10;s11;s12;s13;s14;s3s14s19;s20;s21;s22;s23;s23;s23;s22;s20;s28;s29;s29;s31;s31;s31;s30;;s36;s36;s38;s38;s38;/rC:-.6774,-2.6029,-.1736;-.8812,-3.7763,.0765;.489,-1.9231,-.0167;1.5378,-2.6447,.5106;1.4624,-2.7538,1.9264;1.3835,-1.755,2.3851;.5935,-3.3707,2.1951;2.3879,-3.2517,2.2454;-1.7072,-1.6489,-.6972;-2.8654,-2.099,-1.3177;-3.7642,-1.1683,-1.8394;-3.5099,.202,-1.7335;-2.3566,.6541,-1.0968;-1.445,-.2708,-.5625;-3.0359,-3.1756,-1.3922;-4.6737,-1.5122,-2.3384;-4.2218,.9217,-2.1446;-2.1729,1.724,-.9797;-1.0591,.1058,.6073;.6005,.0166,-.3775;.6073,1.9854,-.8618;.2301,2.9403,-.1069;.5297,4.3187,-.6452;1.6053,4.5168,-.5205;.3117,4.3665,-1.7205;-.04,5.077,-.0953;-.3309,2.8304,.9955;2.7016,.2418,-.4657;3.6917,-.4763,-.6094;3.7088,-1.7632,-.4644;5.0084,.1194,-.9925;4.947,1.2124,-.984;5.7933,-.236,-.3107;5.2716,-.2302,-2.0024;2.8237,-2.1298,-.1272;-1.1571,.6539,1.9591;-.7799,1.5553,1.6598;-2.4792,.8116,2.4071;-2.881,-.1755,2.678;-2.5148,1.4586,3.2992;-3.1315,1.2518,1.6312;/R:/0/N:31,23,5,11,12,10,13,29,22,9,1,14,3,30,27,2,4,28,21,20,19;38,36/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,20.5,21.2; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1327 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-14_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.3703010363 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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