Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s6p5d1f 10s7p1d 4s1p 14s10p6d 7s4p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 5s4p3d 3s2p1d 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 C C C C C C Pd C C C C C C C C P H H H H H H H H H H H H H Br O C O O H H H H 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 1 6 6 4 4 4 4 1 Pd ECP Def2-ECP 6 Pd 1 445.4564609999998 AuxInfo=1/1/N:1,6,2,14,13,5,3,15,12,8,9,4,10,11,32,34,33,31,25;30;16;7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,12.3,13.3,14.3,15.3,17.1,19.2;;;/rA:38nC3C3C3C3C3C3PdCCC3CC3C3C3C3P4HHHHHHHHH2HHHHBrOC3O1OHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s9;s7s10;s11;s12;s13;s10s14;s7;s16;s2;s16;s16;s15;s5;s6;s1;s11;s8;s8;s9;s9;s7;s25;s31;s32;s32;s34;s12;s14;s13;/rC:2.4884,-2.5604,-.7304;1.1454,-2.2074,-.8817;.5394,-1.2734,-.0314;1.3081,-.678,.984;2.6508,-1.0453,1.1305;3.2444,-1.9837,.2873;-1.3952,-.8418,-.3136;.7113,.4207,1.8127;.7819,1.7737,1.0817;.4431,1.7285,-.3847;-.7979,1.1961,-.8228;-1.1108,1.2617,-2.194;-.2081,1.7771,-3.1256;1.0179,2.2662,-2.6835;1.3315,2.2539,-1.3222;-1.9352,-2.8952,.4107;-2.953,-2.953,1.393;.5617,-2.6707,-1.6836;-.9675,-3.7322,1.0325;-2.4633,-3.8411,-.5068;2.2907,2.6582,-.9839;3.2416,-.5754,1.9241;4.294,-2.2593,.4228;2.9393,-3.2911,-1.4086;-1.7089,1.4179,.0996;1.2291,.5162,2.7797;-.3342,.181,2.0492;1.7965,2.1911,1.1912;.0736,2.4568,1.5822;-3.8959,-.6983,-.9217;-2.3548,2.085,1.0386;-2.4634,1.5104,2.1863;-1.9923,1.8868,3.2438;-3.172,.3399,2.1788;-3.5211,.2115,1.2772;-2.0907,.9008,-2.5219;1.7382,2.6714,-3.4007;-.4628,1.8015,-4.1889;/R:/0/N:6,1,14,13,5,15,2,8,9,12,4,10,3,32,11,30,34,33,31,16,7,25/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1,20.4,22.2 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 1267 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-27_idppts_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.1217161789 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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