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:.2607,-.1919,2.1469;-.6179,-.1343,3.615;-.9575,-1.2523,3.9033;-.3971,-2.4541,2.1142;.2336,.03,.4134;-.9742,-1.5811,-.1526;2.0935,-.1798,-.3101;-.7116,1.7626,.1213;-2.3657,-1.5928,.2501;3.3171,-.4065,.4186;-1.2529,2.6161,1.1554;2.3221,.0611,-1.7132;1.3754,.2515,-2.2498;2.9765,.9384,-1.8887;2.7997,-.8075,-2.2103;-.8546,2.3264,-1.197;-.4367,1.6574,-1.9699;-1.9182,2.4959,-1.4586;-.3361,3.3015,-1.2935;-.7943,-2.1734,-1.4586;-1.369,-1.6542,-2.2553;.2681,-2.1628,-1.7505;-1.1233,-3.2334,-1.4805;-2.7811,-2.624,.2961;-3.0206,-1.0294,-.4459;-2.4997,-1.1262,1.2415;3.8533,-1.3034,.0468;3.1049,-.5459,1.4871;4.0159,.4483,.3192;-.7424,3.5995,1.1747;-1.1379,2.1491,2.1444;-2.33,2.8151,.9868;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.8116320988 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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