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:.2776,-.1544,1.4844;-.5761,-.1501,2.9738;-.8611,-1.2858,3.251;-.3051,-2.438,1.4313;.2622,.0731,-.2474;-.9435,-1.5291,-.8244;2.1294,-.1519,-.9502;-.6519,1.8232,-.5415;-2.3149,-1.6114,-.3677;3.3422,-.3893,-.2072;-1.1811,2.6903,.4868;2.3782,.0885,-2.3498;1.442,.2991,-2.8969;3.0514,.9536,-2.5146;2.8457,-.7872,-2.8444;-.7971,2.3753,-1.8645;-.3891,1.6949,-2.633;-1.8604,2.5516,-2.123;-.2702,3.3446,-1.9739;-.7825,-2.1167,-2.1345;-1.4303,-1.644,-2.9029;.2611,-2.0315,-2.4774;-1.0334,-3.1983,-2.1386;-2.672,-2.6629,-.2867;-3.0253,-1.1023,-1.0507;-2.4386,-1.1303,.6177;3.8751,-1.2911,-.5718;3.1164,-.5253,.859;4.0498,.4592,-.299;-.6633,3.6703,.4947;-1.0644,2.2306,1.4786;-2.2577,2.8961,.323;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 304 ENuc 1107.8534801462 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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