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:45nTaNNNNCHHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;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:.0635,-.0957,.2179;-.1388,-1.7273,-.9398;-1.9729,.0153,.4756;2.1347,-.0527,.0707;-.0433,1.6052,-.8996;.0016,-1.2251,2.3485;-1.0651,-1.395,2.5151;.6363,-2.1021,2.5031;.5732,.0356,2.6361;1.6509,.0221,2.8172;.0223,1.2881,2.4301;-1.0551,1.4568,2.4449;.6554,2.1702,2.5489;-3.1548,-1.1623,1.7823;-2.7951,-1.1424,.7324;-2.2417,-2.0728,.5525;-3.6977,-1.141,.0904;-3.6229,1.2418,-.0104;-2.7479,1.2145,.6683;-3.1504,1.2754,1.7009;-2.142,2.1113,.4913;3.8497,1.0925,.5327;3.3091,.1818,.8654;4.0333,-.6545,.7828;3.0878,.3162,1.9301;2.9962,.8332,-1.6572;2.5492,-.1234,-1.3203;3.3133,-.9119,-1.4696;1.7071,-.3455,-1.9895;1.5785,-2.6349,-.134;.7575,-2.8553,-.8296;1.2007,-3.1135,-1.8117;.2282,-3.7564,-.4619;-1.743,-2.8827,-1.7073;-1.1666,-1.9606,-1.9222;-1.8756,-1.1231,-1.9601;-.7296,-2.0829,-2.9331;-1.0549,1.8897,-1.8847;-.5946,2.0768,-2.8753;-1.6524,2.7913,-1.6367;-1.7537,1.0496,-1.9956;.3071,3.5887,-.2325;.8312,2.7354,-.7113;1.2262,3.1035,-1.6791;1.6853,2.4659,-.0755;/R:/0/N:11,15,19,23,27,31,35,38,43,9,6,3,4,2,5,1/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_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 387 ENuc 1448.4500102795 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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