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:.3997,1.4058,1.3199;1.2148,1.1166,-1.423;2.1022,.8334,-.8377;1.4421,1.1134,-2.4946;.503,2.3139,-.9686;.0395,2.4528,.3751;-.7901,3.5204,.7526;-1.1151,3.6219,1.7886;-1.1957,4.4596,-.1796;-1.8363,5.2895,.1241;-.7741,4.3349,-1.5095;-1.0902,5.0703,-2.2526;.0464,3.2891,-1.888;.3741,3.2028,-2.9266;-.5281,1.2333,2.4391;-.4953,2.0752,3.1506;-.2581,.321,2.9907;-1.5641,1.1427,2.0731;1.7855,1.4899,1.7961;2.467,1.6447,.9518;2.0596,.561,2.3164;1.8985,2.3378,2.4923;-.3862,.0824,-.3162;1.0618,-2.482,1.13;2.545,-2.3094,.8594;.2421,-1.9868,.0122;2.9398,-2.994,-.4419;2.0954,-2.4593,-1.5899;.6117,-2.574,-1.2882;-1.1875,-2.0019,.2114;.753,-1.944,2.0407;.8271,-3.5508,1.2965;2.7854,-1.2338,.801;3.1105,-2.7164,1.7112;4.0091,-2.8425,-.6503;2.7921,-4.0836,-.3427;2.347,-1.4037,-1.7787;2.3024,-3.005,-2.5227;.0152,-2.0698,-2.0711;.2918,-3.6346,-1.2934;-1.6705,-2.9228,-.1397;-1.4227,-1.8372,1.2765;-2.6984,-.8584,-.8435;-2.6409,-1.551,-1.6909;-2.3988,.4948,-1.1256;-2.8704,1.2854,-.5293;-2.1468,.7783,-2.1556;-3.7711,-1.1965,.1531;-3.7433,-2.2416,.4918;-3.7297,-.5383,1.0344;-4.7483,-1.0334,-.3283;/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_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2190.9023476709 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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