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,-.1919,2.1468;-.6183,-.1333,3.6148;-.9582,-1.2511,3.9037;-.3974,-2.4536,2.115;.2336,.03,.4133;-.974,-1.5813,-.1527;2.0935,-.1794,-.3103;-.7118,1.7625,.1214;-2.3654,-1.5938,.25;3.3171,-.4062,.4183;-1.2525,2.6163,1.1555;2.3219,.0619,-1.7133;1.3753,.2524,-2.2499;2.9764,.9393,-1.8886;2.7996,-.8065,-2.2107;-.8554,2.326,-1.197;-.4382,1.6567,-1.97;-1.9192,2.4956,-1.458;-.3368,3.301,-1.294;-.7938,-2.1739,-1.4586;-1.369,-1.6554,-2.2554;.2686,-2.1625,-1.7505;-1.1218,-3.2341,-1.4801;-2.7802,-2.6252,.2966;-3.0208,-1.0312,-.4462;-2.4998,-1.1267,1.2411;3.8534,-1.3029,.0463;3.105,-.5459,1.4867;4.0158,.4487,.3191;-.7416,3.5995,1.1746;-1.1373,2.1494,2.1446;-2.3295,2.8156,.9873;/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_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7978753067 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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