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:.1694,-1.3404,-.2339;-1.7847,-1.7256,-.4368;-1.208,.1848,-.2529;-1.5891,.943,-1.3363;-1.4845,.8309,.94;-2.1098,2.1752,-.8564;-2.3301,1.9346,.6398;-3.3728,1.6458,.8577;-2.0611,2.798,1.2666;-3.0388,2.4204,-1.3922;-1.3781,2.9806,-1.0475;-2.8125,-1.5363,.6304;-3.9146,-1.0812,.4518;-.9558,-2.9615,-.3086;-.9373,-3.6078,-1.1908;-1.0818,-3.5164,.6297;-2.2135,-1.533,-1.4298;-2.4843,-1.889,1.642;2.0127,-.2267,.004;1.9963,.7332,1.5596;2.0181,.0375,2.4111;2.8605,1.4118,1.6242;1.0564,1.301,1.6131;2.255,1.0361,-1.2974;2.3773,.5354,-2.2689;1.3572,1.6673,-1.3566;3.1408,1.658,-1.0966;3.6352,-1.076,.0528;4.4645,-.3665,.2023;3.6287,-1.8117,.8697;3.7848,-1.6213,-.8901;/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_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.7045949466 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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