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:.1664,-1.3432,-.2427;-1.7899,-1.7211,-.4387;-1.2046,.1881,-.2513;-1.5903,.9495,-1.3307;-1.4718,.8325,.9448;-2.1063,2.1814,-.8447;-2.3183,1.9378,.6521;-3.3599,1.6491,.8752;-2.0451,2.7995,1.2793;-3.0382,2.4291,-1.3742;-1.3746,2.9862,-1.0383;-2.8133,-1.53,.6322;-3.9132,-1.0675,.4588;-.9652,-2.9601,-.3164;-.9519,-3.6046,-1.2001;-1.0889,-3.5164,.6212;-2.2209,-1.5238,-1.4299;-2.4842,-1.8887,1.6414;2.0111,-.2317,-.0031;1.9987,.7147,1.5607;2.0249,.0116,2.406;2.8621,1.3941,1.628;1.0579,1.2802,1.6225;2.2496,1.0421,-1.2945;2.3678,.5496,-2.2707;1.3522,1.6746,-1.345;3.1367,1.6614,-1.0916;3.6341,-1.0807,.0335;4.4635,-.3723,.187;3.6302,-1.8238,.8438;3.7814,-1.6174,-.9147;/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_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.9547144323 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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