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:2.4935,-2.5596,-.7132;1.1503,-2.2095,-.8689;.5411,-1.2727,-.024;1.3067,-.6716,.9904;2.6497,-1.0361,1.1414;3.2465,-1.9773,.3036;-1.3934,-.8452,-.3125;.7065,.4303,1.8126;.7767,1.7799,1.0752;.4429,1.7264,-.392;-.7957,1.19,-.8317;-1.1032,1.2474,-2.2045;-.1978,1.7586,-3.1357;1.0257,2.252,-2.6917;1.3341,2.2479,-1.3292;-1.931,-2.8927,.4298;-2.9502,-2.9425,1.411;.5689,-2.6772,-1.67;-.9628,-3.7217,1.0613;-2.456,-3.8487,-.4791;2.2915,2.6554,-.9895;3.2381,-.5617,1.934;4.2962,-2.2506,.4424;2.9471,-3.2926,-1.3873;-1.7104,1.4155,.0865;1.222,.5312,2.7802;-.3393,.1902,2.048;1.7901,2.1997,1.1859;.0656,2.4641,1.5702;-3.8932,-.7094,-.9254;-2.3615,2.0866,1.0187;-2.4702,1.5192,2.17;-2.0001,1.9026,3.2254;-3.1777,.348,2.1693;-3.5256,.2136,1.2681;-2.0816,.8836,-2.5339;1.7482,2.6542,-3.4085;-.4486,1.7766,-4.2001;/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_ieip_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2664.3326747223 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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