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:2.4965,-2.5546,-.7216;1.1535,-2.2044,-.879;.5416,-1.2725,-.0306;1.304,-.6766,.9891;2.6469,-1.0412,1.1417;3.2464,-1.9775,.3003;-1.3925,-.8448,-.3213;.701,.4202,1.8159;.7723,1.774,1.0863;.4414,1.7287,-.3819;-.7962,1.1944,-.8268;-1.1013,1.2593,-2.1999;-.1943,1.7761,-3.1265;1.0283,2.2673,-2.6775;1.3342,2.2557,-1.3144;-1.9317,-2.8975,.4055;-2.9509,-2.9536,1.3865;.5745,-2.6681,-1.6841;-.9644,-3.7324,1.0307;-2.458,-3.8459,-.5105;2.2909,2.6614,-.9707;3.2329,-.5709,1.9385;4.2959,-2.251,.4404;2.9522,-3.2836,-1.3985;-1.7131,1.415,.0904;1.214,.516,2.7854;-.3452,.1781,2.0472;1.7853,2.1935,1.2015;.0598,2.4551,1.5836;-3.8914,-.7068,-.9377;-2.366,2.0812,1.0244;-2.4767,1.5076,2.1725;-2.0099,1.8864,3.2311;-3.1821,.3352,2.1639;-3.5278,.205,1.2612;-2.0789,.897,-2.5332;1.752,2.6737,-3.3906;-.443,1.8,-4.1912;/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_cc_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.2545249109 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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