Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d 3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d 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 31 32 33 34 35 36 37 C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H 1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3 1 W ECP Def2-ECP 5 W 1 406.01729999999986 AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.345,.9868,.0863;-2.4168,2.0708,.0598;-1.4697,1.8585,1.0836;-1.8458,.673,1.8027;-2.9969,.1453,1.1852;-1.2738,.0791,-.4855;.6797,-1.5449,-.2731;-.4702,-1.8559,-1.1317;-.2704,-1.9283,-2.2039;-1.8165,-2.0225,-.6642;-1.9884,-2.4614,.3271;-2.5568,-2.3344,-1.4063;1.991,-1.9515,-.9394;2.0526,-1.5797,-1.9701;2.8593,-1.5751,-.3793;2.0318,-3.0527,-.9748;-1.3124,.6402,-2.174;-1.4954,1.202,-3.2051;.6019,-2.1457,1.1244;.5123,-3.2377,1.0211;1.5105,-1.9296,1.7022;-.2637,-1.7944,1.7037;.9913,.2545,-.0744;1.5919,.9151,-1.1757;1.4387,.6377,1.2097;2.5057,1.9453,-.9992;1.3139,.6225,-2.1907;2.3741,1.6522,1.3878;1.0196,.1572,2.095;2.9045,2.3221,.2857;2.9163,2.4564,-1.8734;2.6864,1.9267,2.3988;3.6351,3.1222,.4249;-3.5303,-.7558,1.4832;-.6118,2.4923,1.3004;-1.3457,.2697,2.6814;-4.1971,.855,-.5781;-2.41,2.8849,-.664;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-17_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1633.0032723134 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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