Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 7s4p1d 10s6p1d 7s6p5d1f 4s1p 3s2p1d 3s2p1d 3s2p1d 4s2p1d 5s3p2d1f 2s1p 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 N C O Na Nb N N N C C C C H H H C H H H C H H H H H H H H H H H H 1 2 3 4 5 1 1 1 2 2 2 2 6 6 6 2 6 6 6 2 6 6 6 6 6 6 6 6 6 6 6 6 1 Nb ECP Def2-ECP 4 Nb 1 271.99724999999995 AuxInfo=1/0/N:9,20,6;10,12,7;11,16,8;2,1,3;4;5/E:3*(1,2);;;/CRV:3.2;2*3-1;1.2,2.1,3-1;;/rA:32nNC2ONa4NbN4NNCCCCHHHCHHHCHHHHHHHHHHHH/rB:s1;s2;s1s3;s1s4;s4s5;s5;s5;s6;s7;s8;s7;s12;s12;s12;s8;s16;s16;s16;s6;s20;s20;s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:.2659,-.1906,2.1456;-.6075,-.1342,3.6173;-.9447,-1.2528,3.9064;-.3892,-2.4536,2.1153;.2341,.0306,.4122;-.9741,-1.5813,-.1503;2.0924,-.1787,-.3156;-.7122,1.763,.1224;-2.364,-1.5957,.2576;3.3176,-.4055,.4104;-1.2494,2.6177,1.1576;2.318,.0628,-1.719;1.3702,.2538,-2.2535;2.9723,.94,-1.8955;2.7943,-.8056,-2.2176;-.8605,2.3253,-1.196;-.4459,1.6553,-1.9699;-1.9252,2.4945,-1.4535;-.3423,3.3003,-1.2958;-.7977,-2.1742,-1.4565;-1.3769,-1.657,-2.2513;.2635,-2.1608,-1.7525;-1.1238,-3.235,-1.4764;-2.7771,-2.6276,.3066;-3.0228,-1.0347,-.4368;-2.4955,-1.1278,1.2488;3.8531,-1.3022,.0374;3.1078,-.545,1.4793;4.0162,.4494,.3097;-.7389,3.6012,1.1737;-1.1304,2.1518,2.1466;-2.3272,2.8164,.9931;/R:/0/N:10,12,11,16,9,20,2,7,8,1,6,4,5,3/E:(1,2,3,4)(5,6)(8,9)/CRV:7.2,11.4,12.4 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 931 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-7_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7674153446 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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