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:3.4922,-2.3469,-.5957;2.1457,-2.0059,-.7454;1.5381,-1.0607,.0913;2.3087,-.4425,1.0913;3.655,-.7968,1.236;4.2502,-1.7459,.4064;-.4025,-.6498,-.1837;1.7088,.6643,1.9065;1.7635,2.0057,1.1539;1.4074,1.94,-.3081;.168,1.3881,-.7264;-.1647,1.441,-2.0935;.7171,1.9643,-3.0405;1.9429,2.4715,-2.6183;2.2761,2.4704,-1.2615;-.9153,-2.6853,.6069;-1.909,-2.717,1.6145;1.561,-2.4896,-1.5344;.0707,-3.4971,1.2328;-1.4596,-3.6629,-.2667;3.235,2.8885,-.9393;4.2468,-.3089,2.018;5.3024,-2.0121,.5407;3.9438,-3.0884,-1.2616;-.7328,1.6103,.205;2.2325,.7793,2.868;.6675,.4193,2.1559;2.7778,2.4287,1.2454;1.0573,2.6921,1.6529;-2.9081,-.5423,-.7782;-1.3716,2.2836,1.1452;-1.4723,1.7168,2.2975;-.9922,2.0991,3.3489;-2.1838,.5482,2.3029;-2.5367,.4126,1.4038;-1.1448,1.066,-2.4052;2.6479,2.8816,-3.3479;.4457,1.9812,-4.0999;/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_qcits_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2663.5373691823 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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