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:.1689,-1.3471,-.2262;-1.7861,-1.7276,-.4305;-1.203,.1833,-.2446;-1.5817,.9422,-1.3284;-1.4785,.8301,.948;-2.1031,2.1744,-.8488;-2.3231,1.9347,.6476;-3.3659,1.647,.866;-2.0529,2.7981,1.2738;-3.0325,2.4185,-1.3843;-1.3721,2.9802,-1.0407;-2.8139,-1.5364,.6361;-3.9138,-1.0757,.4575;-.9603,-2.9654,-.304;-.9417,-3.61,-1.1874;-1.0878,-3.5217,.6331;-2.2131,-1.5314,-1.4236;-2.4884,-1.8929,1.6471;2.0107,-.2277,.0007;1.9985,.7406,1.5511;2.0279,.0496,2.4061;2.8602,1.4231,1.6074;1.0564,1.3046,1.607;2.2424,1.0281,-1.3094;2.3655,.5216,-2.2778;1.3406,1.6534,-1.3709;3.125,1.6564,-1.1147;3.6367,-1.0706,.0469;4.464,-.3571,.1881;3.637,-1.8014,.8682;3.7839,-1.621,-.8935;/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_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.9773560004 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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