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:.2656,-.1925,2.1456;-.6083,-.137,3.6169;-.9462,-1.2557,3.9047;-.3905,-2.4552,2.1127;.2342,.0302,.4124;-.9748,-1.5807,-.1514;2.0925,-.1795,-.3153;-.7113,1.7633,.1239;-2.365,-1.594,.2557;3.3175,-.4074,.4106;-1.2489,2.617,1.1596;2.3182,.0626,-1.7187;1.3706,.2542,-2.2531;2.9729,.9395,-1.8947;2.7942,-.8059,-2.2176;-.8586,2.327,-1.194;-.4436,1.6577,-1.9683;-1.923,2.4967,-1.452;-.3401,3.3019,-1.2925;-.7985,-2.1726,-1.4582;-1.3767,-1.654,-2.2527;.2629,-2.1603,-1.7536;-1.1259,-3.233,-1.4792;-2.7792,-2.6256,.3034;-3.0228,-1.0316,-.4384;-2.4964,-1.1272,1.2473;3.8525,-1.3042,.0372;3.1075,-.5473,1.4795;4.0165,.4472,.3103;-.7382,3.6004,1.1771;-1.1306,2.1501,2.1482;-2.3266,2.8161,.9947;/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_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1108.7954966463 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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