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;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/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;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.74,1.5019,1.456;1.0208,1.5708,-1.4116;2.0829,1.5643,-1.1066;.9496,1.6444,-2.5027;.1076,2.5039,-.7088;-.1221,2.4011,.6924;-1.1488,3.0946,1.3407;-1.2973,3.1467,2.4198;-1.9241,3.9996,.6105;-2.7139,4.5625,1.1065;-1.6986,4.1632,-.7582;-2.2798,4.9136,-1.3041;-.7246,3.4147,-1.4015;-.5716,3.5607,-2.4732;.3019,1.2027,2.8222;.1481,2.1229,3.4112;1.1028,.6216,3.2877;-.6198,.6109,2.829;2.1697,1.9244,1.4856;2.4117,2.5514,.6249;2.8059,1.0287,1.4917;2.3682,2.5283,2.3818;-.1506,.0743,-.3271;.6218,-2.2056,1.0487;2.1275,-2.0743,.8161;-.0939,-2.1508,-.2304;2.6297,-3.097,-.1934;1.8874,-2.9299,-1.5055;.4207,-3.1311,-1.203;-1.5558,-2.2121,-.1789;.2686,-1.3596,1.6811;.3705,-3.1142,1.6289;2.3513,-1.0441,.4642;2.6537,-2.1785,1.7768;3.7169,-3.0712,-.3068;2.394,-4.0923,.2086;2.0559,-1.9259,-1.9347;2.2021,-3.6411,-2.286;-.2239,-3.0947,-2.0937;.281,-4.1435,-.7647;-1.8675,-3.2298,-.4545;-1.9296,-2.1066,.854;-2.2439,-1.1555,-1.151;-3.0623,-1.7622,-1.5804;-1.1901,-.615,-2.1098;-1.5691,.1638,-2.7884;-.7619,-1.4215,-2.7197;-2.9462,-.0305,-.3866;-3.6917,-.4048,.33;-2.3294,.6998,.2131;-3.4739,.6207,-1.1002;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6 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_nebts_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2211.5731963339 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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