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:.3992,1.4062,1.3201;1.2135,1.1158,-1.4229;2.1012,.8329,-.8382;1.44,1.112,-2.4945;.5025,2.3137,-.9686;.0395,2.4532,.3751;-.7889,3.5216,.7527;-1.1135,3.6235,1.7888;-1.1939,4.4612,-.1796;-1.8336,5.2917,.1242;-.7729,4.3358,-1.5095;-1.0884,5.0715,-2.2526;.0465,3.2891,-1.888;.3738,3.2023,-2.9267;-.529,1.2342,2.4391;-.4957,2.0758,3.1509;-.2599,.3216,2.9907;-1.565,1.1445,2.0728;1.7849,1.4901,1.7968;2.4669,1.6433,.9524;2.0583,.5617,2.3183;1.8981,2.3387,2.4919;-.3868,.0821,-.3153;1.0602,-2.4818,1.1303;2.5435,-2.3078,.8618;.2418,-1.9875,.0111;2.941,-2.9923,-.4388;2.0977,-2.459,-1.5884;.6137,-2.5751,-1.2886;-1.188,-2.0033,.2083;.7496,-1.944,2.0405;.8262,-3.5509,1.2967;2.7831,-1.2318,.8034;3.1082,-2.7139,1.7147;4.0104,-2.8396,-.6457;2.7944,-4.0821,-.3393;2.3487,-1.4032,-1.7775;2.3066,-3.0051,-2.5205;.018,-2.0721,-2.0725;.2951,-3.6361,-1.2932;-1.6701,-2.9239,-.1448;-1.4247,-1.8404,1.2734;-2.6982,-.8588,-.8455;-2.6397,-1.549,-1.6947;-2.3994,.4953,-1.1239;-2.8721,1.284,-.5259;-2.1471,.7816,-2.1531;-3.7718,-1.1999,.1493;-3.7439,-2.2455,.4859;-3.7316,-.5433,1.0321;-4.7484,-1.0364,-.3329;/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_cc_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.7930344992 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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