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:.1676,-1.342,-.2345;-1.7881,-1.7255,-.4242;-1.2075,.1854,-.2513;-1.5962,.939,-1.3352;-1.474,.8371,.9409;-2.1129,2.1734,-.8565;-2.3226,1.9391,.6421;-3.3635,1.6501,.8682;-2.0501,2.8053,1.2634;-3.0457,2.4168,-1.3864;-1.3822,2.9777,-1.0561;-2.8101,-1.5303,.6474;-3.9122,-1.0735,.4727;-.9602,-2.9619,-.2953;-.9474,-3.6122,-1.1746;-1.0814,-3.5123,.6462;-2.2218,-1.5365,-1.4158;-2.4776,-1.88,1.6586;2.0122,-.2287,-.0047;2.0011,.7294,1.552;2.0273,.0327,2.4025;2.8647,1.409,1.6138;1.0606,1.2958,1.61;2.2501,1.0355,-1.3056;2.3673,.5359,-2.2783;1.3529,1.668,-1.3598;3.1376,1.6561,-1.108;3.6349,-1.078,.0373;4.4647,-.3687,.1846;3.6313,-1.8147,.8533;3.7812,-1.6221,-.9069;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.8004600789 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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