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:3.4824,-2.3513,-.596;2.1396,-1.9999,-.7521;1.5338,-1.0546,.0858;2.3026,-.4456,1.0925;3.6452,-.8117,1.2445;4.2385,-1.762,.4145;-.4038,-.6364,-.1959;1.706,.6625,1.908;1.7634,2.0051,1.1578;1.4112,1.9455,-.3051;.1716,1.4001,-.7298;-.1568,1.4612,-2.0977;.73,1.9862,-3.0388;1.956,2.4875,-2.6107;2.2846,2.4783,-1.2528;-.9214,-2.6737,.585;-1.9169,-2.7048,1.5908;1.5553,-2.4739,-1.5473;.0626,-3.4896,1.2088;-1.4667,-3.6457,-.2941;3.243,2.8924,-.9249;4.2349,-.3324,2.0331;5.2875,-2.0372,.5548;3.9328,-3.0906,-1.2653;-.7324,1.6169,.1993;2.2319,.7752,2.8689;.6638,.4219,2.1579;2.7769,2.4284,1.2524;1.0563,2.6909,1.6563;-2.9071,-.5254,-.8009;-1.3767,2.2855,1.1398;-1.4863,1.717,2.2904;-1.0135,2.0974,3.3458;-2.1996,.5492,2.2898;-2.5447,.4136,1.3876;-1.1368,1.0906,-2.4146;2.6641,2.8998,-3.3359;.4633,2.0083,-4.0992;/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_dneb_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2663.4348934312 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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