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:13,1,12,14,6,2,11,15,5,3,9,8,10,4;32,34,31,33;30;16;7/E:(3,4)(7,8);(3,4);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3;1.3,3.1,4.1;;;/rA:38nC3C3C3C3C3C3PdCCC3CC3C3C3C3P4HHHHHHHHHHHHHBrO1C3O1OHHHH/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;;s31;s32;s32;s34;s12;s14;s13;/rC:2.3985,-2.3177,-1.0102;1.0507,-1.958,-1.0809;.4934,-1.0383,-.1835;1.303,-.486,.8327;2.6487,-.8716,.8958;3.2011,-1.7758,-.0103;-1.4168,-.5373,-.5586;.7672,.556,1.7706;.6912,1.9779,1.1412;.4512,1.9085,-.3351;-.8625,1.7515,-.8348;-1.066,1.441,-2.1925;.0288,1.3058,-3.0602;1.3126,1.5139,-2.5769;1.5183,1.8136,-1.2261;-1.8323,-2.2624,.7828;-3.1951,-2.4714,1.0802;.4208,-2.401,-1.859;-1.2619,-2.2192,2.0712;-1.4356,-3.542,.3077;2.5384,1.9209,-.8469;3.2777,-.4391,1.6809;4.2552,-2.057,.068;2.8128,-3.0288,-1.7311;-1.7033,1.9103,-.1417;1.4054,.6083,2.6672;-.2374,.2684,2.1287;1.6379,2.5134,1.3234;-.1344,2.5049,1.6416;-3.8337,-.3669,-1.3568;-2.4392,1.5442,1.7978;-2.6735,.4468,2.3441;-1.964,-.2254,3.1119;-3.884,-.1533,2.0179;-4.2208,.3485,1.2619;-2.0881,1.3488,-2.5667;2.1729,1.4154,-3.2446;-.1374,1.0529,-4.11;/R:/0/N:14,6,13,1,15,5,12,2,9,8,10,4,11,3,30,16,7;32,34,31,33/E:;(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.4;1.3,3.1,4.1 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_noew_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2715.2006485186 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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