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:-3.3445,.9882,.0889;-2.4158,2.0718,.0627;-1.4683,1.8583,1.0857;-1.8445,.6725,1.8042;-2.9962,.1458,1.187;-1.274,.0799,-.4847;.6789,-1.5451,-.2743;-.4716,-1.8551,-1.1324;-.2725,-1.927,-2.2047;-1.8177,-2.0214,-.6642;-1.9891,-2.4607,.327;-2.5586,-2.3326,-1.406;1.9896,-1.9518,-.9416;2.0508,-1.5795,-1.9721;2.8585,-1.576,-.3818;2.03,-3.053,-.9776;-1.3136,.642,-2.1728;-1.4971,1.2045,-3.2034;.6017,-2.1465,1.1229;.5118,-3.2385,1.0191;1.5107,-1.931,1.7004;-.2635,-1.7954,1.7029;.9914,.2542,-.0749;1.5915,.915,-1.1762;1.4398,.6366,1.2091;2.5059,1.9448,-.9998;1.3127,.6231,-2.1912;2.3758,1.6505,1.3871;1.0211,.1557,2.0944;2.9056,2.3208,.285;2.9161,2.4561,-1.8741;2.6888,1.9245,2.3979;3.6367,3.1206,.424;-3.5299,-.7552,1.4847;-.61,2.4916,1.3025;-1.3441,.2683,2.6824;-4.1971,.8573,-.5752;-2.4091,2.8864,-.6606;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1632.9984258843 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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