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:2.4929,-2.5527,-.7211;1.1497,-2.2022,-.8771;.5386,-1.2709,-.0276;1.3022,-.6751,.9913;2.6451,-1.04,1.1425;3.2437,-1.9761,.3004;-1.3965,-.843,-.3147;.7006,.4227,1.8176;.7724,1.7755,1.0861;.4415,1.7278,-.382;-.7966,1.1937,-.8259;-1.102,1.2555,-2.1989;-.1942,1.7688,-3.1268;1.0289,2.2599,-2.679;1.3349,2.2514,-1.3159;-1.9279,-2.9015,.4006;-2.9567,-2.9735,1.3705;.5702,-2.6653,-1.6822;-.9594,-3.7317,1.0299;-2.4362,-3.8489,-.5266;2.292,2.657,-.9733;3.232,-.5697,1.9388;4.2933,-2.2499,.4395;2.9479,-3.2814,-1.3988;-1.7127,1.4163,.0906;1.2143,.5193,2.7867;-.3457,.1817,2.05;1.7857,2.1947,1.2005;.0604,2.4578,1.5826;-3.8953,-.7056,-.9288;-2.3659,2.0861,1.0234;-2.4743,1.5167,2.1737;-2.0045,1.8987,3.2299;-3.1807,.3449,2.171;-3.528,.2114,1.2694;-2.08,.8935,-2.5313;1.753,2.6636,-3.3932;-.4429,1.7903,-4.1916;/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_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.2173653309 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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