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:.1666,-1.3414,-.2354;-1.7891,-1.7226,-.4302;-1.2074,.1871,-.2496;-1.5931,.9448,-1.3316;-1.4759,.8349,.9443;-2.1097,2.178,-.8497;-2.3227,1.9387,.6476;-3.3644,1.6501,.8707;-2.0506,2.8024,1.2725;-3.0412,2.424,-1.3807;-1.378,2.9824,-1.045;-2.8129,-1.5307,.6404;-3.9143,-1.0726,.4656;-.9623,-2.9601,-.3046;-.9484,-3.607,-1.1865;-1.0859,-3.5141,.6344;-2.2209,-1.5295,-1.4218;-2.4823,-1.8845,1.6509;2.0122,-.2302,-.0035;2.002,.7275,1.5534;2.0269,.0305,2.4038;2.8665,1.4058,1.6158;1.0623,1.2953,1.6113;2.2515,1.034,-1.3041;2.3695,.5344,-2.2767;1.3545,1.6666,-1.3592;3.139,1.6543,-1.1057;3.634,-1.0813,.0385;4.4646,-.3729,.1861;3.6295,-1.8181,.8545;3.7799,-1.6255,-.9057;/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_4_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.7652713441 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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