Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 45 46 47 48 49 50 N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3 289.1619099999999 AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:1.2265,1.3247,1.4138;1.9999,1.0256,-1.3404;2.8916,.7352,-.7651;2.215,1.0179,-2.4147;1.3078,2.2302,-.8781;.8654,2.3752,.472;.0562,3.4541,.8604;-.2504,3.5614,1.9016;-.3518,4.3972,-.0665;-.9781,5.2347,.2452;.0491,4.2669,-1.402;-.2666,5.007,-2.141;.8511,3.211,-1.7911;1.1634,3.1205,-2.8343;.3104,1.1665,2.5445;.3646,2.0089,3.2539;.5743,.2513,3.0949;-.7309,1.0903,2.1917;2.6181,1.3981,1.8738;3.2925,1.5348,1.0211;2.8869,.4723,2.4023;2.7482,2.2525,2.5594;.4122,.0022,-.2102;1.8357,-2.5891,1.2274;3.3241,-2.4148,.9904;1.0377,-2.0711,.1036;3.744,-3.0736,-.3164;2.9239,-2.5133,-1.4697;1.4344,-2.6332,-1.2005;-.3945,-2.0933,.2769;1.5096,-2.0675,2.1427;1.5959,-3.6601,1.3688;3.5694,-1.3392,.9594;3.8711,-2.8415,1.8448;4.8177,-2.9186,-.5001;3.5942,-4.1644,-.2431;3.1803,-1.4542,-1.6299;3.1499,-3.0378,-2.4095;.8546,-2.1129,-1.9858;1.1154,-3.6933,-1.2334;-.8683,-3.0064,-.1075;-.6495,-1.958,1.3411;-1.8988,-.9291,-.7525;-1.8315,-1.5899,-1.6257;-1.6079,.4348,-.9862;-2.0865,1.2001,-.3618;-1.3638,.758,-2.0065;-2.9775,-1.3112,.2214;-2.9438,-2.3661,.5259;-2.9491,-.6814,1.125;-3.9521,-1.1407,-.2625;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8 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 1399 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-2_dneb_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2189.8113465504 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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