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:-.6821,-2.6117,-.1657;-.8806,-3.7838,.0947;.4831,-1.9272,-.0216;1.5379,-2.6421,.5032;1.4704,-2.7452,1.92;1.3885,-1.7448,2.3746;.606,-3.3653,2.1958;2.4001,-3.237,2.2363;-1.7177,-1.6656,-.6923;-2.8766,-2.1244,-1.3051;-3.7783,-1.201,-1.8348;-3.5248,.1709,-1.7474;-2.3707,.6317,-1.119;-1.4586,-.2856,-.573;-3.0451,-3.2021,-1.3682;-4.6884,-1.552,-2.3276;-4.2376,.8845,-2.1675;-2.1834,1.7031,-1.0221;-1.0709,.1017,.5906;.586,.0116,-.3924;.5683,1.9808,-.8765;.2584,2.9281,-.0813;.5553,4.3107,-.6102;1.6388,4.4888,-.5318;.2888,4.3817,-1.6731;.0255,5.0683,-.0207;-.235,2.8063,1.0512;2.6844,.2531,-.4771;3.6784,-.4602,-.619;3.701,-1.7472,-.476;4.9947,.1424,-.9922;4.9168,1.2339,-1.0255;5.765,-.1727,-.2743;5.2936,-.2429,-1.9786;2.8179,-2.1189,-.1382;-1.1608,.6408,1.9526;-.7368,1.5295,1.6817;-2.4803,.8544,2.3845;-2.9604,-.1211,2.5503;-2.4949,1.4144,3.3344;-3.0759,1.4142,1.6413;/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_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.6588581295 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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