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:.158,-1.3418,-.2559;-1.7996,-1.7031,-.467;-1.2025,.1988,-.2418;-1.5785,.9821,-1.3089;-1.4704,.8231,.9646;-2.088,2.2086,-.8027;-2.3084,1.9391,.6884;-3.3529,1.6532,.9015;-2.0326,2.7874,1.3325;-3.0157,2.4728,-1.3317;-1.3497,3.0115,-.9781;-2.8257,-1.5256,.6036;-3.9219,-1.0527,.4349;-.9836,-2.9496,-.3652;-.9706,-3.5768,-1.2612;-1.1149,-3.5233,.5608;-2.2253,-1.4835,-1.4558;-2.5027,-1.9051,1.6071;2.0093,-.2437,-.0056;2.0073,.6838,1.5695;2.0318,-.0295,2.4062;2.875,1.3572,1.6425;1.0703,1.2544,1.6412;2.2501,1.0441,-1.2826;2.3649,.5625,-2.2646;1.3548,1.6802,-1.3243;3.1398,1.6579,-1.0741;3.628,-1.1014,.0154;4.4616,-.3991,.1741;3.6232,-1.8539,.8169;3.7691,-1.6277,-.9396;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.9853187925 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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