Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d 3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d 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 C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H 1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3 1 W ECP Def2-ECP 5 W 1 406.01729999999986 AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3458,.9825,.089;-2.4206,2.0688,.0532;-1.4695,1.8651,1.0751;-1.84,.6825,1.8019;-2.9918,.1482,1.1916;-1.274,.0782,-.4853;.6791,-1.5461,-.2743;-.4707,-1.8563,-1.1332;-.2711,-1.9276,-2.2054;-1.8169,-2.0235,-.6656;-1.9886,-2.4633,.3254;-2.5575,-2.3346,-1.4078;1.9904,-1.9518,-.9412;2.0519,-1.5788,-1.9714;2.8587,-1.576,-.3807;2.0313,-3.053,-.9779;-1.3114,.6411,-2.1732;-1.4925,1.2071,-3.2023;.6013,-2.1483,1.1225;.5118,-3.2402,1.0181;1.5098,-1.9326,1.7006;-.2644,-1.7979,1.7022;.9907,.2535,-.0736;1.5921,.9154,-1.1736;1.4372,.6351,1.2113;2.5058,1.9454,-.9952;1.3145,.6243,-2.1892;2.3724,1.6494,1.3914;1.0177,.1532,2.0956;2.9035,2.3207,.2905;2.9169,2.4576,-1.8685;2.6838,1.9227,2.4029;3.6339,3.1208,.4312;-3.5214,-.7528,1.4966;-.6126,2.5023,1.2855;-1.3358,.2857,2.6812;-4.1996,.8444,-.5719;-2.4187,2.8786,-.6754;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-17_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1633.0981295048 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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