Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 6s3p2d1f 3s2p1d 3s2p1d 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 32 33 34 35 36 37 38 39 40 41 42 43 44 Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H 1 2 2 2 2 3 4 4 3 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 1 Ta ECP Def2-ECP 0 Ta 1 369.0923999999998 AuxInfo=1/0/N:6,11,9;31,35,2;15,19,3;23,27,4;38,43,5;1/E:5*(1,2);/CRV:1.3,2.3,3.3;4*3-1;/rA:45nTaNNNNC3HHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;;s6;s6;s6;s9;s9;s11;s11;;s3s14;s15;s15;;s3s18;s19;s19;;s4s22;s23;s23;;s4s26;s27;s27;;s2s30;s31;s31;;s2s34;s35;s35;s5;s38;s38;s38;;s5s42;s43;s43;/rC:.0257,.0237,.1169;-.1283,-1.6523,-1.0104;-2.0148,.0225,.3746;2.0973,.0148,-.04;-.1284,1.6732,-1.0424;-.036,-1.2321,2.2908;-1.1117,-1.3955,2.3753;.5932,-2.1143,2.429;.5285,.0233,2.5251;1.6067,.0207,2.7022;-.0264,1.2814,2.2626;-1.0994,1.455,2.3621;.6118,2.1595,2.3875;-3.201,-1.1777,1.6528;-2.8186,-1.1506,.6111;-2.2419,-2.0688,.4433;-3.7072,-1.1677,-.0497;-3.7017,1.213,-.0722;-2.8095,1.2076,.5843;-3.1862,1.2651,1.6269;-2.2272,2.1164,.3891;3.9425,.8571,.554;3.2854,-.0117,.7673;3.8961,-.9169,.5662;3.0764,.0015,1.8425;3.1415,.8934,-1.6657;2.5083,.0137,-1.4336;3.1033,-.8894,-1.6768;1.6484,.0362,-2.1163;1.6139,-2.5158,-.2158;.7712,-2.7718,-.8711;1.1805,-3.0805,-1.8539;.2578,-3.6562,-.4413;-1.7253,-2.8535,-1.7328;-1.1612,-1.9295,-1.9754;-1.8822,-1.1044,-2.0363;-.7275,-2.0764,-2.985;-1.1433,1.9146,-2.0358;-.693,2.0364,-3.0405;-1.7214,2.8374,-1.8292;-1.8563,1.0793,-2.0871;.2319,3.6949,-.5227;.761,2.8028,-.9137;1.1953,3.0853,-1.8928;1.5888,2.5706,-.2292;/R:/0/N:15,19,23,27,31,35,38,43,3,4,2,5,1;6,11,9/E:(1,2,3,4,5,6,7,8)(9,10,11,12);(1,2)/CRV:13.4;1.3,2.3,3.3 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 1143 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-15_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.7754447566 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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