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:.716,2.3142,.3026;1.451,-1.8907,-.5586;-.1037,.7859,-1.938;.8768,1.15,-2.2734;-.5869,.215,-2.7411;-1.0042,1.7729,-1.3441;-.639,2.4941,-.17;-1.5572,3.3291,.4839;-1.2569,3.8851,1.3723;-2.8499,3.4665,.0018;-3.5558,4.1224,.5148;-3.2324,2.7764,-1.1556;-4.2428,2.8958,-1.5531;-2.3325,1.9481,-1.8023;-2.6345,1.4184,-2.7088;.9612,2.745,1.6795;.8902,3.8414,1.7791;1.9798,2.4492,1.9598;.2507,2.278,2.3717;1.7023,2.9727,-.572;1.4773,2.7814,-1.6253;2.7075,2.5962,-.344;1.6737,4.0631,-.409;1.7259,-.5404,1.9855;2.0314,.0315,2.8719;1.6006,-1.5863,2.297;2.6917,-.3386,.8793;2.5404,-.9587,-.3939;3.428,-.6569,-1.4391;3.3093,-1.1376,-2.4094;4.4733,.2328,-1.2484;5.1591,.448,-2.0701;4.6555,.8306,.0022;5.4928,1.5117,.1688;3.7764,.5522,1.035;3.9339,1.0063,2.0166;1.6783,-3.1532,.1642;.7638,-3.7604,.1415;1.9673,-2.9796,1.2045;2.4894,-3.7219,-.3206;1.1397,-2.2276,-1.9528;1.0166,-1.3208,-2.5513;.1978,-2.7902,-1.9785;1.9257,-2.8637,-2.3947;.2315,.0358,.1559;-1.632,-2.2856,1.2976;-2.0583,-3.1592,.1314;-1.6702,-.8571,.9519;-3.4284,-2.7565,-.398;-3.4542,-1.2645,-.7014;-3.0168,-.4622,.5076;-1.1136,-.0125,2.0032;-.6157,-2.5392,1.6351;-2.3026,-2.4539,2.1638;-1.3161,-3.0625,-.6778;-2.048,-4.2129,.4501;-3.6826,-3.3447,-1.2924;-4.1973,-2.9902,.3587;-2.7792,-1.0353,-1.5445;-4.4606,-.9379,-1.0038;-3.0041,.6125,.2863;-3.7206,-.6191,1.3483;-1.6097,.9675,2.0026;.3879,-.1526,2.0401;-1.1969,-.4574,3.0074;/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_freq HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3437.8578969263 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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