TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-08.hpc Memory allocated for RI-J 915 MByte 2026-06-01T20:30:05.974 np 1 np def-TZVP np def-ecp c 2,5-6,8,10,12,14,21,24,27-28,32,36,40-41,45,49,53,56,65,68,71-72,76,80, c def2-TZVP h 3-4,7,9,11,13,15,22-23,25-26,29-31,33-35,37-39,42-44,46-48,50-52,54-55, h def2-TZVP p 16,60,111 p def2-TZVP n 17-20,61-64,112-115 n def2-TZVP uhf dft pbe m4 rij c h p n np def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s3p2d1f 3s1p 5s5p2d1f 5s3p2d1f 10s9p5d4f1g 1086.5259830000014 AuxInfo=1/0/N:56,165,28,32,36,41,45,49,53,162,21,24,27,40,17,20,18,19,16;100,107,72,76,80,85,89,93,97,104,65,68,71,84,61,64,62,63,60;151,158,123,127,131,136,140,144,148,155,116,119,122,135,112,115,113,114,111;2,10,8,12,6,14,5;1/E:3*(1,2)(3,4,5,6,7,8)(9,10)(11,12)(13,14)(17,18);(3,4)(5,6);/CRV:3*15.1,19.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3;/rA:168nNpCHHC3C3HC3HC3HC3HC3HP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;s18;s21;s21;s19s21;s24;s24;s18;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;s19;s40;s41;s41;s41;s40;s45;s45;s45;s40;s49;s49;s49;s20;s53;s53;s53;s56;s56;s56;;s1s60;s60;s60;s60;s62;s65;s65;s63s65;s68;s68;s62;s71;s72;s72;s72;s71;s76;s76;s76;s71;s80;s80;s80;s63;s84;s85;s85;s85;s84;s89;s89;s89;s84;s93;s93;s93;s64;s97;s97;s97;s100;s100;s100;s64;s104;s104;s104;s107;s107;s107;;s1s111;s111;s111;s111;s113;s116;s116;s114s116;s119;s119;s113;s122;s123;s123;s123;s122;s127;s127;s127;s122;s131;s131;s131;s114;s135;s136;s136;s136;s135;s140;s140;s140;s135;s144;s144;s144;s115;s148;s148;s148;s151;s151;s151;s115;s155;s155;s155;s158;s158;s158;s20;s162;s162;s162;s165;s165;s165;/rC:-.5043,.0338,-.0324;-3.0104,-.0811,-.0468;-3.1726,1.0083,.0074;-3.1812,-.4145,-1.085;-3.8218,-.8032,.9303;-4.2774,-2.1259,.7077;-4.0465,-2.6071,-.2455;-5.0216,-2.8186,1.6596;-5.3551,-3.8366,1.4427;-5.3546,-2.2212,2.8809;-5.9436,-2.761,3.6241;-4.9266,-.9101,3.1211;-5.1848,-.4178,4.0624;-4.1763,-.2201,2.1723;-3.8519,.8033,2.3822;.3267,-2.4488,-2.634;.1057,-1.295,-1.5948;.5253,-4.0272,-2.0627;1.8001,-2.4977,-3.5184;-.9351,-2.4953,-3.7477;1.7894,-4.6322,-2.4661;1.6419,-5.3576,-3.2903;2.2587,-5.1719,-1.629;2.6925,-3.4872,-2.9141;3.2398,-3.0819,-2.0418;3.433,-3.844,-3.6449;-.2854,-4.6821,-1.0046;.3778,-4.459,.367;1.4056,-4.8527,.378;-.1855,-4.9688,1.1624;.4152,-3.3852,.5996;-.3872,-6.1873,-1.3087;-.8322,-6.3536,-2.3007;-1.0292,-6.6712,-.5591;.5911,-6.6872,-1.2786;-1.706,-4.1063,-.9757;-1.6964,-3.0234,-.7967;-2.2705,-4.576,-.1586;-2.2322,-4.2976,-1.9208;2.4309,-1.2627,-4.0666;3.2511,-.5213,-2.9931;2.6066,-.244,-2.1483;3.6883,.3935,-3.4175;4.0795,-1.1373,-2.6154;3.347,-1.6619,-5.2368;4.1945,-2.2797,-4.9079;3.7631,-.7599,-5.7081;2.7831,-2.2219,-5.9967;1.3488,-.3141,-4.6027;.7408,-.7951,-5.3794;1.8324,.5697,-5.0418;.6871,.0276,-3.7954;-1.03,-3.599,-4.7029;-2.0629,-3.9908,-4.6922;-.3954,-4.4142,-4.3286;-.6264,-3.2535,-6.1375;-.7702,-4.1272,-6.7905;.4317,-2.9625,-6.1808;-1.2306,-2.4314,-6.5481;1.3198,-.8066,3.0912;.5254,-.3987,1.7995;2.7753,-1.6983,2.9681;.604,-1.9511,4.1128;1.7289,.5579,3.9911;2.5134,-3.1108,3.248;3.4242,-3.6111,3.6089;2.1594,-3.653,2.3518;1.4315,-3.1315,4.327;.8404,-4.0563,4.2385;1.8861,-3.1228,5.3368;3.8261,-1.3863,1.959;3.4994,-2.0148,.59;3.4631,-3.1125,.6467;4.2777,-1.7472,-.1396;2.5304,-1.6576,.2138;5.1722,-1.9297,2.471;5.396,-1.5258,3.469;5.9777,-1.6297,1.7855;5.1832,-3.0272,2.5278;3.9597,.1328,1.79;3.024,.5779,1.4282;4.7453,.3436,1.0507;4.2339,.6146,2.738;-.8461,-2.0057,4.4409;-1.5959,-2.8329,3.3817;-1.4767,-2.3726,2.3923;-2.671,-2.8848,3.6031;-1.2062,-3.8615,3.3346;-1.4318,-.5869,4.4955;-.936,.0177,5.2671;-2.5019,-.6506,4.7307;-1.3346,-.0767,3.5288;-1.0225,-2.6446,5.8295;-.678,-3.688,5.8557;-2.0882,-2.6423,6.0981;-.4722,-2.0791,6.5961;2.4958,.4074,5.2271;3.3611,1.0954,5.2007;2.9221,-.6053,5.2246;1.7024,.6361,6.5145;.8919,-.099,6.6096;1.2584,1.6417,6.552;2.3638,.5328,7.3875;1.1446,1.865,3.703;.3403,2.1018,4.427;.6655,1.7815,2.7188;2.1596,3.0076,3.6872;2.9471,2.8289,2.941;2.6418,3.1584,4.6643;1.6477,3.9467,3.4298;-.1919,3.6249,-.9029;-.286,2.0921,-.5829;-.7764,4.711,.2651;1.341,4.3868,-.9597;-.9138,3.966,-2.385;.2507,5.6069,.7812;.1126,6.6357,.3964;.2256,5.6603,1.8819;1.5927,5.036,.3288;1.9699,4.3217,1.0839;2.3356,5.8394,.2218;-2.0489,4.5548,1.0135;-3.1171,3.9171,.1143;-3.3671,4.5678,-.7333;-4.0309,3.7427,.6993;-2.7798,2.9497,-.2778;-1.8293,3.6665,2.2536;-1.504,2.6636,1.9444;-2.7554,3.5712,2.8397;-1.0571,4.0888,2.914;-2.5552,5.9423,1.4451;-1.8785,6.4309,2.1601;-3.5341,5.839,1.9342;-2.6749,6.6032,.5742;2.5152,3.7613,-1.6369;2.0753,3.1235,-2.9605;1.3773,2.2938,-2.7899;2.9603,2.7234,-3.4746;1.5964,3.8607,-3.6184;3.1668,2.6808,-.7529;3.5638,3.1007,.1823;4.0044,2.2057,-1.2835;2.4288,1.9079,-.4995;3.5382,4.866,-1.9543;3.0716,5.6652,-2.5482;4.3707,4.4424,-2.5342;3.9675,5.3106,-1.0457;-.8429,5.3139,-2.9491;-.507,5.2427,-3.9998;-.0454,5.8485,-2.4146;-2.142,6.119,-2.8853;-2.9711,5.6077,-3.3957;-2.0029,7.0939,-3.3758;-2.4393,6.3003,-1.8437;-1.7792,2.9934,-3.0521;-1.7371,2.0764,-2.449;-2.8298,3.3395,-3.0286;-1.3791,2.6758,-4.4932;-2.0579,1.9126,-4.9018;-.3556,2.2809,-4.5431;-1.4415,3.5556,-5.1505;-1.871,-1.3841,-3.9056;-1.745,-.9188,-4.902;-1.5822,-.6251,-3.1662;-3.3365,-1.7668,-3.7008;-3.6894,-2.4909,-4.4496;-3.9696,-.8713,-3.7857;-3.4942,-2.1993,-2.7034;/R:/0/N:56,165,100,107,151,158,28,32,36,41,45,49,72,76,80,85,89,93,123,127,131,136,140,144,53,162,97,104,148,155,10,8,12,6,14,21,24,65,68,116,119,2,5,27,40,71,84,122,135,17,61,112,20,64,115,18,19,62,63,113,114,1,16,60,111/E:(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)(32,33)(34,35)(36,37,38,39,40,41)(44,45,46,47,48,49)(50,51,52)(53,54,55)(56,57,58,59,60,61)(63,64,65)/CRV:31.3,32.3,33.3,34.3,35.3,43.3,50.2,51.2,52.2,63.4,64.4,65.4 1 5 2 125.00000 disp3 c1 c1(z) np c h p n 1 49 103 3 12 168 46 8 63 46 99 31 6 37 31 def-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) rdgrad argon-itf-cf44-08.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-08.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-01T20:31:18.453 408.075461 AuxInfo=1/0/N:2,10,8,12,6,14,5;17,18,19,20,16;1/E:(3,4)(5,6);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1,3.1,4.1,5.4;/rA:20nNpCHHC3C3HC3HC3HC3HC3HP4N2N1N1N1/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;/rC:-.5043,.0338,-.0324;-3.0104,-.0811,-.0467;-3.1725,1.0084,.0075;-3.1811,-.4144,-1.085;-3.8217,-.8032,.9303;-4.2774,-2.1259,.7077;-4.0464,-2.6071,-.2455;-5.0215,-2.8186,1.6596;-5.355,-3.8366,1.4427;-5.3546,-2.2212,2.881;-5.9435,-2.761,3.6241;-4.9265,-.9101,3.1212;-5.1848,-.4179,4.0625;-4.1762,-.2201,2.1723;-3.8518,.8033,2.3822;.3267,-2.4488,-2.634;.1057,-1.295,-1.5948;.5253,-4.0272,-2.0627;1.8,-2.4977,-3.5184;-.9351,-2.4953,-3.7476;/R:/0/N:10,8,12,6,14,2,5,18,19,20,17,1,16/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.1,11.2,12.2,13.4 -0.01326228 0.00097973 0.00268763 0.06179184 0.01029775 -0.00808073 ridft 2026-06-01T20:31:20.272 -0.01328033 0.00097475 0.00268560 0.06177738 0.01029412 -0.00808230 2026-06-01T20:32:38.151 -4122.204058783 2026-06-01T20:31:19.738 1086.5259830000014 AuxInfo=1/0/N:56,165,28,32,36,41,45,49,53,162,21,24,27,40,17,20,18,19,16;100,107,72,76,80,85,89,93,97,104,65,68,71,84,61,64,62,63,60;151,158,123,127,131,136,140,144,148,155,116,119,122,135,112,115,113,114,111;2,10,8,12,6,14,5;1/E:3*(1,2)(3,4,5,6,7,8)(9,10)(11,12)(13,14)(17,18);(3,4)(5,6);/CRV:3*15.1,19.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3;/rA:168nNpCHHC3C3HC3HC3HC3HC3HP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHP4N2NNNCHHCHHCCHHHCHHHCHHHCCHHHCHHHCHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;s18;s21;s21;s19s21;s24;s24;s18;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;s19;s40;s41;s41;s41;s40;s45;s45;s45;s40;s49;s49;s49;s20;s53;s53;s53;s56;s56;s56;;s1s60;s60;s60;s60;s62;s65;s65;s63s65;s68;s68;s62;s71;s72;s72;s72;s71;s76;s76;s76;s71;s80;s80;s80;s63;s84;s85;s85;s85;s84;s89;s89;s89;s84;s93;s93;s93;s64;s97;s97;s97;s100;s100;s100;s64;s104;s104;s104;s107;s107;s107;;s1s111;s111;s111;s111;s113;s116;s116;s114s116;s119;s119;s113;s122;s123;s123;s123;s122;s127;s127;s127;s122;s131;s131;s131;s114;s135;s136;s136;s136;s135;s140;s140;s140;s135;s144;s144;s144;s115;s148;s148;s148;s151;s151;s151;s115;s155;s155;s155;s158;s158;s158;s20;s162;s162;s162;s165;s165;s165;/rC:-.5043,.0338,-.0324;-3.0104,-.0811,-.0468;-3.1726,1.0083,.0074;-3.1812,-.4145,-1.085;-3.8218,-.8032,.9303;-4.2774,-2.1259,.7077;-4.0465,-2.6071,-.2455;-5.0216,-2.8186,1.6596;-5.3551,-3.8366,1.4427;-5.3546,-2.2212,2.8809;-5.9436,-2.761,3.6241;-4.9266,-.9101,3.1211;-5.1848,-.4178,4.0624;-4.1763,-.2201,2.1723;-3.8519,.8033,2.3822;.3267,-2.4488,-2.634;.1057,-1.295,-1.5948;.5253,-4.0272,-2.0627;1.8001,-2.4977,-3.5184;-.9351,-2.4953,-3.7477;1.7894,-4.6322,-2.4661;1.6419,-5.3576,-3.2903;2.2587,-5.1719,-1.629;2.6925,-3.4872,-2.9141;3.2398,-3.0819,-2.0418;3.433,-3.844,-3.6449;-.2854,-4.6821,-1.0046;.3778,-4.459,.367;1.4056,-4.8527,.378;-.1855,-4.9688,1.1624;.4152,-3.3852,.5996;-.3872,-6.1873,-1.3087;-.8322,-6.3536,-2.3007;-1.0292,-6.6712,-.5591;.5911,-6.6872,-1.2786;-1.706,-4.1063,-.9757;-1.6964,-3.0234,-.7967;-2.2705,-4.576,-.1586;-2.2322,-4.2976,-1.9208;2.4309,-1.2627,-4.0666;3.2511,-.5213,-2.9931;2.6066,-.244,-2.1483;3.6883,.3935,-3.4175;4.0795,-1.1373,-2.6154;3.347,-1.6619,-5.2368;4.1945,-2.2797,-4.9079;3.7631,-.7599,-5.7081;2.7831,-2.2219,-5.9967;1.3488,-.3141,-4.6027;.7408,-.7951,-5.3794;1.8324,.5697,-5.0418;.6871,.0276,-3.7954;-1.03,-3.599,-4.7029;-2.0629,-3.9908,-4.6922;-.3954,-4.4142,-4.3286;-.6264,-3.2535,-6.1375;-.7702,-4.1272,-6.7905;.4317,-2.9625,-6.1808;-1.2306,-2.4314,-6.5481;1.3198,-.8066,3.0912;.5254,-.3987,1.7995;2.7753,-1.6983,2.9681;.604,-1.9511,4.1128;1.7289,.5579,3.9911;2.5134,-3.1108,3.248;3.4242,-3.6111,3.6089;2.1594,-3.653,2.3518;1.4315,-3.1315,4.327;.8404,-4.0563,4.2385;1.8861,-3.1228,5.3368;3.8261,-1.3863,1.959;3.4994,-2.0148,.59;3.4631,-3.1125,.6467;4.2777,-1.7472,-.1396;2.5304,-1.6576,.2138;5.1722,-1.9297,2.471;5.396,-1.5258,3.469;5.9777,-1.6297,1.7855;5.1832,-3.0272,2.5278;3.9597,.1328,1.79;3.024,.5779,1.4282;4.7453,.3436,1.0507;4.2339,.6146,2.738;-.8461,-2.0057,4.4409;-1.5959,-2.8329,3.3817;-1.4767,-2.3726,2.3923;-2.671,-2.8848,3.6031;-1.2062,-3.8615,3.3346;-1.4318,-.5869,4.4955;-.936,.0177,5.2671;-2.5019,-.6506,4.7307;-1.3346,-.0767,3.5288;-1.0225,-2.6446,5.8295;-.678,-3.688,5.8557;-2.0882,-2.6423,6.0981;-.4722,-2.0791,6.5961;2.4958,.4074,5.2271;3.3611,1.0954,5.2007;2.9221,-.6053,5.2246;1.7024,.6361,6.5145;.8919,-.099,6.6096;1.2584,1.6417,6.552;2.3638,.5328,7.3875;1.1446,1.865,3.703;.3403,2.1018,4.427;.6655,1.7815,2.7188;2.1596,3.0076,3.6872;2.9471,2.8289,2.941;2.6418,3.1584,4.6643;1.6477,3.9467,3.4298;-.1919,3.6249,-.9029;-.286,2.0921,-.5829;-.7764,4.711,.2651;1.341,4.3868,-.9597;-.9138,3.966,-2.385;.2507,5.6069,.7812;.1126,6.6357,.3964;.2256,5.6603,1.8819;1.5927,5.036,.3288;1.9699,4.3217,1.0839;2.3356,5.8394,.2218;-2.0489,4.5548,1.0135;-3.1171,3.9171,.1143;-3.3671,4.5678,-.7333;-4.0309,3.7427,.6993;-2.7798,2.9497,-.2778;-1.8293,3.6665,2.2536;-1.504,2.6636,1.9444;-2.7554,3.5712,2.8397;-1.0571,4.0888,2.914;-2.5552,5.9423,1.4451;-1.8785,6.4309,2.1601;-3.5341,5.839,1.9342;-2.6749,6.6032,.5742;2.5152,3.7613,-1.6369;2.0753,3.1235,-2.9605;1.3773,2.2938,-2.7899;2.9603,2.7234,-3.4746;1.5964,3.8607,-3.6184;3.1668,2.6808,-.7529;3.5638,3.1007,.1823;4.0044,2.2057,-1.2835;2.4288,1.9079,-.4995;3.5382,4.866,-1.9543;3.0716,5.6652,-2.5482;4.3707,4.4424,-2.5342;3.9675,5.3106,-1.0457;-.8429,5.3139,-2.9491;-.507,5.2427,-3.9998;-.0454,5.8485,-2.4146;-2.142,6.119,-2.8853;-2.9711,5.6077,-3.3957;-2.0029,7.0939,-3.3758;-2.4393,6.3003,-1.8437;-1.7792,2.9934,-3.0521;-1.7371,2.0764,-2.449;-2.8298,3.3395,-3.0286;-1.3791,2.6758,-4.4932;-2.0579,1.9126,-4.9018;-.3556,2.2809,-4.5431;-1.4415,3.5556,-5.1505;-1.871,-1.3841,-3.9056;-1.745,-.9188,-4.902;-1.5822,-.6251,-3.1662;-3.3365,-1.7668,-3.7008;-3.6894,-2.4909,-4.4496;-3.9696,-.8713,-3.7857;-3.4942,-2.1993,-2.7034;/R:/0/N:56,165,100,107,151,158,28,32,36,41,45,49,72,76,80,85,89,93,123,127,131,136,140,144,53,162,97,104,148,155,10,8,12,6,14,21,24,65,68,116,119,2,5,27,40,71,84,122,135,17,61,112,20,64,115,18,19,62,63,113,114,1,16,60,111/E:(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)(32,33)(34,35)(36,37,38,39,40,41)(44,45,46,47,48,49)(50,51,52)(53,54,55)(56,57,58,59,60,61)(63,64,65)/CRV:31.3,32.3,33.3,34.3,35.3,43.3,50.2,51.2,52.2,63.4,64.4,65.4 a 2719 281 2719 281 yes 0.0000002 0.0000010 yes 0.0000212 0.0005000 yes 0.0000130 0.0005000 yes 0.0001528 0.0010000 yes 0.0000975 0.0001000 15161.648992452 -0.195774465 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15958 -0.13577 -0.11686 -0.11617 -0.11511 -0.09316 -0.08559 -0.08349 -0.07955 -0.01419 -4.3423 -3.6944 -3.1800 -3.1611 -3.1323 -2.5349 -2.3291 -2.2720 -2.1647 -0.3862 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 274a|275a|276a|277a|278a|279a|280a|281a|282a|283a -0.17578 -0.16430 -0.16046 -0.15851 -0.13308 -0.05367 -0.04812 -0.04716 -0.04247 -0.04200 -4.7834 -4.4708 -4.3663 -4.3134 -3.6212 -1.4605 -1.3094 -1.2833 -1.1557 -1.1428 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80440584 559.000000 -559.000000 -0.000000 3.000000 95.424285 -93.353725 2.070560 2.542735 -2.280086 0.262649 -1.327645 0.821356 -0.506289 5.4589 -339.651048 31.483158 11312.628334 -11669.734082 -357.105748 19374.379897 -19699.351068 -324.971171 18506.541812 -18843.418038 -336.876226 -422.625215 416.928377 -5.696838 -14.017030 18.985738 4.968708 -139.326293 142.379469 3.053176 alpha a 1-281 beta a 1-278