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:45nTaNNNNC3HHC3HCHHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;;s6;s6;s6;s9;s1s9;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:.0288,.1531,.0877;-.0739,-1.5886,-.9765;-2.0029,.0146,.3663;2.0984,.0674,-.046;-.1919,1.7387,-1.1152;-.0142,-1.2491,2.3886;-1.0936,-1.4,2.3604;.6027,-2.1379,2.5396;.5516,-.0026,2.5303;1.6278,.0079,2.7216;-.0078,1.2598,2.184;-1.0653,1.4509,2.388;.6404,2.1288,2.3338;-3.1823,-1.2217,1.6136;-2.7786,-1.18,.5805;-2.1732,-2.0801,.4198;-3.6535,-1.2195,-.0979;-3.7321,1.1689,-.0043;-2.8188,1.1776,.6222;-3.1606,1.214,1.6777;-2.268,2.1052,.4194;3.9711,.5667,.8133;3.2438,-.269,.7557;3.796,-1.1314,.3282;2.9777,-.5462,1.7818;3.3426,.9174,-1.542;2.5339,.1681,-1.4285;2.9302,-.7991,-1.7972;1.7133,.4596,-2.0979;1.6575,-2.4307,-.1406;.793,-2.7173,-.754;1.1724,-3.1268,-1.7115;.2704,-3.5479,-.2345;-1.6991,-2.7851,-1.6658;-1.0908,-1.9007,-1.9478;-1.7807,-1.0582,-2.0921;-.6334,-2.131,-2.9307;-1.2176,1.9329,-2.1079;-.7829,2.0025,-3.1246;-1.7846,2.8688,-1.9334;-1.933,1.1001,-2.1019;.1681,3.7846,-.7214;.7051,2.8695,-1.0385;1.1702,3.0836,-2.0211;1.5109,2.6805,-.316;/R:/0/N:6,15,19,23,27,31,35,38,43,9,11,3,4,2,5,1/E:(2,3,4,5,6,7,8,9)(12,13,14,15)/CRV:1.3,10.3 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-qcits_irc HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1447.5219238748 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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