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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 N N C H H C C C H C H C H C H C H H H C H H H 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 H 1 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 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 3 375.23280999999986 AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHC5HHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3s24;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.716,2.3144,.3028;1.4511,-1.8907,-.5585;-.103,.786,-1.9381;.8777,1.1502,-2.273;-.5858,.2152,-2.7415;-1.0038,1.7728,-1.3443;-.639,2.4939,-.17;-1.5576,3.3286,.4839;-1.2576,3.8846,1.3724;-2.8503,3.4657,.0015;-3.5564,4.1213,.5144;-3.2323,2.7757,-1.1561;-4.2427,2.8948,-1.5538;-2.3321,1.9477,-1.8027;-2.6337,1.418,-2.7094;.9608,2.7451,1.6798;.8895,3.8415,1.7795;1.9794,2.4495,1.9603;.2503,2.2779,2.3719;1.7023,2.9731,-.5715;1.4775,2.7819,-1.6249;2.7075,2.5968,-.3433;1.6734,4.0635,-.4085;1.7258,-.5403,1.9856;2.0312,.0316,2.872;1.6005,-1.5862,2.2971;2.6917,-.3386,.8794;2.5404,-.9586,-.3938;3.428,-.6569,-1.439;3.3093,-1.1376,-2.4092;4.4733,.2328,-1.2483;5.159,.448,-2.0699;4.6554,.8307,.0023;5.4927,1.5119,.1689;3.7763,.5523,1.0351;3.9337,1.0065,2.0167;1.6782,-3.1531,.1644;.7638,-3.7603,.1417;1.9672,-2.9794,1.2048;2.4894,-3.7219,-.3202;1.1398,-2.2278,-1.9527;1.0167,-1.321,-2.5513;.198,-2.7905,-1.9784;1.9259,-2.8638,-2.3945;.2315,.0359,.1559;-1.6321,-2.2855,1.2974;-2.0583,-3.159,.1312;-1.6703,-.857,.9519;-3.4283,-2.7563,-.3984;-3.454,-1.2643,-.7017;-3.0168,-.462,.5074;-1.1137,-.0125,2.0032;-.6159,-2.5392,1.635;-2.3028,-2.4539,2.1636;-1.316,-3.0624,-.678;-2.0481,-4.2128,.4498;-3.6825,-3.3445,-1.2929;-4.1973,-2.99,.3583;-2.779,-1.0351,-1.5448;-4.4604,-.9376,-1.0042;-3.004,.6127,.2862;-3.7207,-.6191,1.348;-1.6099,.9675,2.0028;.3878,-.1525,2.0402;-1.197,-.4576,3.0074;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,52,6,27,7,28,24,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3,23.3,24.5,25.4,26.4,27.4,28.7,29.2 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 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1_nebtsh_cc_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8987081898 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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