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:.4009,1.4058,1.3191;1.2138,1.1154,-1.4244;2.1015,.832,-.8398;1.4401,1.1118,-2.4961;.503,2.3133,-.9697;.0407,2.4528,.3743;-.7876,3.5212,.7523;-1.1117,3.6231,1.7885;-1.1932,4.4606,-.1798;-1.8328,5.2911,.1242;-.7728,4.3352,-1.51;-1.0889,5.0708,-2.253;.0465,3.2886,-1.8889;.3732,3.2018,-2.9278;-.5264,1.2341,2.4388;-.4924,2.0758,3.1504;-.257,.3214,2.9903;-1.5628,1.1445,2.0734;1.7869,1.4893,1.7945;2.4681,1.6429,.9497;2.0607,.5606,2.3153;1.9009,2.3375,2.49;-.3867,.0823,-.3161;1.062,-2.4816,1.1294;2.5449,-2.3088,.8574;.2413,-1.9872,.012;2.9387,-2.9942,-.4438;2.0932,-2.4605,-1.5915;.6098,-2.5754,-1.2883;-1.1881,-2.0018,.2126;.7539,-1.9431,2.0401;.8276,-3.5504,1.2968;2.785,-1.2331,.7981;3.1112,-2.715,1.7091;4.0078,-2.8424,-.6533;2.7916,-4.0837,-.3436;2.3444,-1.405,-1.7814;2.2995,-3.007,-2.524;.0125,-2.0721,-2.071;.2902,-3.6361,-1.2921;-1.6716,-2.9227,-.1379;-1.4221,-1.837,1.2779;-2.6997,-.8581,-.8405;-2.6437,-1.5509,-1.6879;-2.4001,.4949,-1.1233;-2.8708,1.2858,-.5267;-2.1493,.778,-2.1538;-3.7713,-1.1954,.1577;-3.7435,-2.2403,.4969;-3.7284,-.5367,1.0386;-4.7491,-1.0323,-.3225;/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_noew_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.8991817053 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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