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:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHC3HCHHCHHH/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;;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:1.3616,1.3389,1.3399;1.9763,1.1044,-1.4543;2.9169,.8774,-.9288;2.1347,1.113,-2.5387;1.2395,2.2637,-.9397;.872,2.3694,.4359;.0139,3.3844,.884;-.2398,3.4602,1.9441;-.5115,4.305,-.0057;-1.1747,5.0947,.353;-.1775,4.2175,-1.3633;-.5851,4.9416,-2.0721;.6714,3.2227,-1.8123;.9286,3.1639,-2.8717;.5273,1.0931,2.5175;.5432,1.9317,3.2338;.9041,.2019,3.0398;-.5226,.923,2.2236;2.769,1.5134,1.7194;3.3782,1.7112,.8304;3.1384,.6051,2.2152;2.875,2.3672,2.4091;.5248,-.0224,-.2411;1.7947,-2.6755,1.2433;3.2905,-2.4826,1.073;1.0476,-2.1078,.112;3.7707,-3.0768,-.244;2.9808,-2.4982,-1.4105;1.486,-2.6475,-1.189;-.3953,-2.0906,.2107;1.4282,-2.2,2.1672;1.5539,-3.7536,1.3219;3.5231,-1.404,1.1048;3.8095,-2.9431,1.9273;4.8465,-2.8932,-.3815;3.6432,-4.1736,-.2166;3.2263,-1.4322,-1.5438;3.2456,-2.9995,-2.3533;.9074,-2.1382,-1.9832;1.1949,-3.7151,-1.2282;-.8449,-2.972,-.2651;-.7071,-2.0243,1.2643;-1.8819,-.7914,-.8113;-1.8624,-1.4732,-1.668;-1.4835,.531,-1.0558;-1.8655,1.3386,-.4192;-1.1973,.8314,-2.0705;-2.9464,-1.0932,.2014;-2.9674,-2.1456,.5149;-2.8532,-.4573,1.0947;-3.9231,-.8694,-.2569;/R:/0/N:48,15,19,43,27,11,9,25,28,13,7,24,29,45,2,30,5,6,1,26,23/E:(2,3)(8,9)(12,13)/CRV:4.3,6.3,7.3,10.3,11.3,19.4,20.4,21.7 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_degsm_freq HFTyp RHF Charge 1 Mult 1 NEL 172 Dim 461 ENuc 2191.6466696308 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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