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:2.4947,-2.5576,-.7183;1.1517,-2.2068,-.8756;.5407,-1.2733,-.0285;1.3041,-.6761,.9899;2.6467,-1.0413,1.1424;3.2453,-1.9793,.3023;-1.3932,-.8446,-.319;.7021,.4226,1.8149;.7748,1.775,1.0829;.4425,1.7278,-.3849;-.7956,1.1933,-.8282;-1.102,1.257,-2.201;-.1958,1.7727,-3.129;1.0273,2.264,-2.6816;1.3345,2.2537,-1.3188;-1.9331,-2.8966,.4091;-2.951,-2.9517,1.3915;.5722,-2.6715,-1.6798;-.9656,-3.7322,1.0331;-2.4615,-3.8446,-.5061;2.2916,2.6596,-.9764;3.2334,-.57,1.9382;4.2948,-2.2532,.4425;2.9496,-3.288,-1.3942;-1.7112,1.4148,.0897;1.2151,.5196,2.7843;-.3443,.1819,2.0466;1.7885,2.1931,1.1965;.0638,2.458,1.5797;-3.8919,-.7059,-.9356;-2.3619,2.0841,1.0238;-2.4743,1.5124,2.1726;-2.007,1.8917,3.2308;-3.1824,.3416,2.1656;-3.5276,.2104,1.2629;-2.08,.8945,-2.533;1.7505,2.6696,-3.3958;-.4455,1.7955,-4.1934;/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_nebtsh_5_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.0915890385 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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