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:.3997,1.4056,1.3195;1.2142,1.1161,-1.4236;2.1017,.8328,-.8385;1.4411,1.1128,-2.4952;.5028,2.3137,-.969;.0396,2.4527,.3747;-.7892,3.5208,.7525;-1.1139,3.6224,1.7885;-1.1946,4.4602,-.1797;-1.8347,5.2904,.1242;-.7735,4.3353,-1.5096;-1.0894,5.0709,-2.2526;.0464,3.289,-1.8883;.3738,3.2025,-2.927;-.528,1.2334,2.4388;-.4947,2.0751,3.1505;-.2586,.3208,2.9902;-1.5642,1.1435,2.0728;1.7855,1.4895,1.7957;2.4671,1.6437,.9512;2.0594,.5608,2.3164;1.8988,2.3377,2.4914;-.3866,.0822,-.3163;1.0623,-2.4814,1.1295;2.5452,-2.3082,.8583;.242,-1.9871,.0117;2.9399,-2.9932,-.4428;2.0948,-2.4596,-1.5909;.6113,-2.575,-1.2885;-1.1875,-2.0022,.2116;.7535,-1.9431,2.0401;.8281,-3.5503,1.2967;2.7851,-1.2323,.7992;3.1113,-2.7143,1.7102;4.0091,-2.841,-.6518;2.7931,-4.0828,-.343;2.3458,-1.404,-1.7805;2.3017,-3.0058,-2.5234;.0143,-2.0717,-2.0714;.292,-3.6358,-1.2926;-1.6705,-2.9232,-.1393;-1.4221,-1.8376,1.2769;-2.699,-.8588,-.842;-2.6424,-1.5514,-1.6895;-2.3997,.4944,-1.1244;-2.8709,1.285,-.5279;-2.1484,.7777,-2.1547;-3.771,-1.1967,.1556;-3.743,-2.2416,.4946;-3.7286,-.5382,1.0367;-4.7486,-1.0337,-.325;/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_nebtsh_5_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.8996256205 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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