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:-.7011,-2.6281,-.1629;-.9075,-3.8041,.073;.4681,-1.9542,-.0028;1.5185,-2.6872,.5051;1.4561,-2.8145,1.9199;1.3874,-1.8215,2.3925;.5862,-3.4301,2.1889;2.3816,-3.3219,2.2233;-1.7302,-1.6642,-.6695;-2.8937,-2.1034,-1.2877;-3.7922,-1.1639,-1.7941;-3.5322,.2042,-1.6748;-2.3735,.6452,-1.0402;-1.4617,-.2886,-.5217;-3.0686,-3.1785,-1.3727;-4.7058,-1.4992,-2.2914;-4.2441,.9309,-2.0733;-2.1862,1.7131,-.9111;-1.0682,.075,.6496;.5865,-.0121,-.3471;.6024,1.9608,-.815;.2187,2.912,-.0591;.5198,4.2929,-.59;1.5963,4.488,-.4684;.2982,4.347,-1.6643;-.0468,5.0493,-.0343;-.3503,2.797,1.0388;2.6884,.2019,-.4471;3.6722,-.5201,-.6137;3.6831,-1.809,-.4864;4.9864,.0729,-1.0091;4.9415,1.1654,-.9532;5.7866,-.3231,-.3691;5.2118,-.2346,-2.0418;2.8001,-2.1741,-.1422;-1.1569,.6139,2.004;-.7881,1.5189,1.704;-2.476,.7612,2.4643;-2.867,-.2288,2.7404;-2.5085,1.4093,3.3557;-3.1391,1.1948,1.6938;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.2053314624 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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