Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 7s4p1d 7s4p1d 7s4p1d 4s1p 10s7p1d 5s3p2d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 4s3p1d 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 Cu C B O O C C H H H H C O C H H H H P C H H H C H H H C H H H 1 2 3 4 4 2 2 5 5 5 5 2 4 2 5 5 5 5 6 2 5 5 5 2 5 5 5 2 5 5 5 249.414561 AuxInfo=1/0/N:14,2,12,13;20,24,28,19;6,7,3,4,5;1/E:;(1,2,3);(1,2)(4,5);/CRV:1.3,2.3,3.3,4.1;;3+1;/rA:31nCuCBOOCCHHHHC3O1CHHHHP4CHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5s6;s7;s7;s6;s6;s2;s12;s1s2;s14;s14;s2;s12;s1;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.1693,-1.3419,-.2377;-1.786,-1.7271,-.4284;-1.2071,.1844,-.2558;-1.5948,.9376,-1.3403;-1.4769,.8355,.9361;-2.1126,2.1719,-.8624;-2.3262,1.9364,.6354;-3.3673,1.6459,.8584;-2.0568,2.8027,1.2579;-3.0439,2.416,-1.3946;-1.3811,2.9761,-1.0594;-2.8083,-1.531,.6429;-3.9099,-1.0734,.468;-.9574,-2.9627,-.298;-.9438,-3.6136,-1.177;-1.0782,-3.5126,.6438;-2.2195,-1.539,-1.4203;-2.4762,-1.8809,1.6542;2.0122,-.2272,-.0008;1.9953,.7288,1.5571;2.0177,.0311,2.4069;2.8591,1.4077,1.6232;1.055,1.2959,1.6118;2.2534,1.0391,-1.299;2.3726,.5413,-2.2724;1.3564,1.672,-1.354;3.1405,1.6592,-1.0983;3.6354,-1.0753,.0453;4.4641,-.3656,.1968;3.6295,-1.8135,.86;3.7855,-1.6177,-.8993;/R:/0/N:20,24,28,6,7,14,12,2,3,1,13,4,5,19/E:(1,2,3)(4,5)(12,13)/CRV:7.3,10.4,11.1,14.4 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 917 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-26_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.8960937826 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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