Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 38 39 40 41 42 43 44 45 46 47 48 49 50 N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3 289.1619099999999 AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.396,1.4059,1.3201;1.2167,1.1169,-1.4212;2.1031,.8341,-.8342;1.4459,1.1137,-2.4924;.5035,2.314,-.9682;.0374,2.4527,.3746;-.793,3.5202,.7505;-1.1199,3.6216,1.7859;-1.1969,4.4595,-.1825;-1.8381,5.2893,.1201;-.7728,4.3348,-1.5115;-1.0875,5.0703,-2.2552;.0486,3.289,-1.8884;.3782,3.2028,-2.9264;-.5341,1.2331,2.4374;-.5029,2.0749,3.1491;-.2652,.3208,2.9894;-1.5694,1.1424,2.0692;1.7807,1.4905,1.7994;2.4642,1.645,.9565;2.0539,.5619,2.3207;1.892,2.3386,2.4954;-.3858,.082,-.3175;1.0609,-2.4806,1.1325;2.5444,-2.3067,.8648;.2431,-1.9868,.0126;2.9426,-2.9917,-.4353;2.1,-2.4587,-1.5854;.6158,-2.5748,-1.2866;-1.1869,-2.0027,.209;.7497,-1.9422,2.0423;.8269,-3.5495,1.2993;2.784,-1.2307,.8062;3.1086,-2.7125,1.7181;4.0122,-2.839,-.6417;2.7961,-4.0814,-.3356;2.3509,-1.4029,-1.7745;2.3094,-3.0049,-2.5173;.0204,-2.072,-2.071;.2971,-3.6358,-1.2913;-1.6686,-2.9241,-.1428;-1.4242,-1.838,1.2737;-2.6965,-.8603,-.8487;-2.6373,-1.553,-1.6959;-2.3972,.493,-1.1305;-2.8704,1.2834,-.5353;-2.1435,.7763,-2.1601;-3.7708,-1.1987,.1464;-3.7429,-2.2435,.4857;-3.7312,-.5398,1.0274;-4.7473,-1.0366,-.3368;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8 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 1399 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-2_idppts_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.9013283139 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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