TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-05.hpc Memory allocated for RI-J 917 MByte 2026-06-01T21:42:11.966 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:-.4123,.0499,-.074;-2.8503,-.0539,.1742;-2.8507,1.0546,.119;-2.9085,-.4383,-.8688;-3.9472,-.538,1.0049;-4.5032,-1.8297,.8466;-4.1435,-2.462,.0316;-5.4856,-2.3156,1.7063;-5.8852,-3.3208,1.5507;-5.9648,-1.5307,2.7615;-6.7342,-1.9116,3.4348;-5.4487,-.2395,2.9229;-5.8204,.3985,3.7289;-4.4666,.2459,2.063;-4.0725,1.2557,2.2079;.3707,-2.9047,-2.1442;.182,-1.5827,-1.3223;.4418,-4.3742,-1.3114;1.8782,-3.1789,-2.9248;-.8457,-3.0622,-3.2966;1.6877,-5.1001,-1.5357;1.5391,-5.942,-2.2397;2.0807,-5.5174,-.596;2.6787,-4.091,-2.107;3.1963,-3.5686,-1.2795;3.4392,-4.5998,-2.7176;-.4379,-4.7776,-.184;.1921,-4.3337,1.1493;1.1945,-4.7697,1.2791;-.4263,-4.6541,2.0009;.284,-3.2387,1.1768;-.6138,-6.3062,-.2084;-1.037,-6.6326,-1.1698;-1.3042,-6.6097,.5912;.3337,-6.8393,-.0474;-1.8246,-4.1376,-.3221;-1.7613,-3.0418,-.3286;-2.4455,-4.4318,.5351;-2.3234,-4.4648,-1.2447;2.6078,-2.0849,-3.6296;3.4117,-1.2119,-2.6457;2.7411,-.7673,-1.8981;3.9194,-.4022,-3.1889;4.1842,-1.7927,-2.122;3.5599,-2.7195,-4.6584;4.3501,-3.3154,-4.1805;4.0536,-1.9306,-5.2439;3.005,-3.3694,-5.3503;1.6124,-1.1901,-4.3823;1.0155,-1.7675,-5.0997;2.1693,-.4218,-4.9369;.9346,-.679,-3.6856;-.9854,-4.3024,-4.0597;-2.0519,-4.5892,-4.0751;-.4684,-5.0944,-3.4997;-.4454,-4.2489,-5.4904;-.6344,-5.2046,-6.0019;.6379,-4.0689,-5.4855;-.9275,-3.457,-6.0821;1.1811,-.2429,3.248;.5525,-.0175,1.8274;2.5744,-1.2212,3.4167;.2923,-1.1579,4.359;1.597,1.2346,3.9423;2.1899,-2.5459,3.9077;3.0279,-3.0229,4.4371;1.878,-3.2176,3.0869;1.0186,-2.317,4.8615;.378,-3.2125,4.8807;1.382,-2.1457,5.8936;3.7158,-1.1555,2.4591;3.4426,-1.9932,1.1936;3.326,-3.0605,1.4314;4.2865,-1.9012,.4941;2.5292,-1.6518,.6866;4.9764,-1.6824,3.1677;5.1583,-1.123,4.0967;5.8495,-1.5595,2.5108;4.8996,-2.7511,3.4127;3.9736,.3004,2.0478;3.105,.7282,1.5308;4.8304,.3321,1.3597;4.2048,.9238,2.9218;-1.1791,-1.071,4.5661;-1.9039,-2.0469,3.6215;-1.6983,-1.782,2.5758;-2.9924,-2.0093,3.7709;-1.572,-3.0825,3.7916;-1.6724,.3589,4.3;-1.1956,1.0781,4.9799;-2.7586,.3952,4.4547;-1.4726,.6634,3.2645;-1.5008,-1.4206,6.0298;-1.229,-2.4556,6.2806;-2.5811,-1.3128,6.2002;-.9732,-.7473,6.7215;2.2457,1.2649,5.2525;3.1548,1.8913,5.1906;2.6011,.2467,5.4633;1.3644,1.7583,6.4009;.496,1.0999,6.5383;.995,2.7797,6.2277;1.9392,1.7684,7.3389;1.1267,2.4989,3.3812;.3004,2.9118,3.9921;.7011,2.2623,2.3971;2.2201,3.5561,3.2308;3.0305,3.1991,2.5793;2.6603,3.8486,4.1956;1.7916,4.4642,2.7814;.0006,3.4076,-1.6008;-.1779,1.9573,-1.0338;-.6343,4.6909,-.6864;1.562,4.11,-1.6573;-.5892,3.5027,-3.1745;.3796,5.6509,-.2671;.307,6.5891,-.8503;.2707,5.9144,.7972;1.7324,4.9789,-.4906;2.0199,4.4068,.4114;2.5111,5.733,-.6759;-1.9491,4.6702,.0034;-2.9707,3.878,-.8263;-3.1529,4.3585,-1.7964;-3.9233,3.8287,-.2805;-2.6324,2.8495,-1.0049;-1.8073,4.0253,1.3963;-1.4638,2.9865,1.2977;-2.7682,4.0284,1.9322;-1.0778,4.5699,2.0147;-2.4673,6.1121,.1451;-1.8238,6.7258,.7908;-3.4702,6.0989,.5948;-2.5383,6.6008,-.8376;2.7604,3.338,-2.1017;2.403,2.4749,-3.3183;1.6583,1.7112,-3.0594;3.3092,1.9618,-3.67;2.0105,3.0883,-4.1401;3.294,2.4257,-.9797;3.6411,3.0036,-.1111;4.1451,1.8312,-1.342;2.5054,1.7389,-.6439;3.8512,4.3365,-2.5261;3.4689,5.0205,-3.2974;4.711,3.7905,-2.9401;4.2206,4.9339,-1.681;-.4454,4.7382,-3.9441;-.0579,4.4884,-4.9486;.3405,5.334,-3.4589;-1.7205,5.5722,-4.0826;-2.5355,5.0052,-4.5557;-1.526,6.4559,-4.7083;-2.068,5.9183,-3.0998;-1.4348,2.4472,-3.7317;-1.4716,1.6502,-2.9767;-2.471,2.815,-3.8561;-.9348,1.8736,-5.0579;-1.6077,1.0675,-5.3859;.0736,1.4517,-4.9521;-.9109,2.6269,-5.859;-1.6936,-1.936,-3.6836;-1.5413,-1.7005,-4.7541;-1.3389,-1.064,-3.1176;-3.1821,-2.1489,-3.4096;-3.5959,-2.9946,-3.9781;-3.7469,-1.2502,-3.6984;-3.362,-2.3332,-2.3418;/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 2 145.00000 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-cf44-05.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-05.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-06-01T21:43:16.792 408.075461 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:-.4124,.0499,-.0739;-2.8504,-.054,.1742;-2.8508,1.0545,.119;-2.9085,-.4384,-.8688;-3.9473,-.5381,1.0049;-4.5033,-1.8298,.8465;-4.1435,-2.4621,.0316;-5.4857,-2.3156,1.7063;-5.8853,-3.3209,1.5506;-5.9649,-1.5307,2.7614;-6.7343,-1.9116,3.4347;-5.4489,-.2396,2.9228;-5.8206,.3985,3.7287;-4.4667,.2459,2.0629;-4.0727,1.2556,2.2078;.3707,-2.9047,-2.1442;.182,-1.5827,-1.3223;.4419,-4.3742,-1.3114;1.8781,-3.1789,-2.9248;-.8458,-3.0622,-3.2965;/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 0.01100933 0.00767732 -0.01426522 0.07896401 0.01254165 -0.02148862 ridft 2026-06-01T21:43:18.481 0.01102081 0.00768614 -0.01427188 0.07897203 0.01254930 -0.02149364 2026-06-01T21:44:31.463 -4122.202001150 2026-06-01T21:43:17.997 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:-.4123,.0499,-.074;-2.8503,-.0539,.1742;-2.8507,1.0546,.119;-2.9085,-.4383,-.8688;-3.9472,-.538,1.0049;-4.5032,-1.8297,.8466;-4.1435,-2.462,.0316;-5.4856,-2.3156,1.7063;-5.8852,-3.3208,1.5507;-5.9648,-1.5307,2.7615;-6.7342,-1.9116,3.4348;-5.4487,-.2395,2.9229;-5.8204,.3985,3.7289;-4.4666,.2459,2.063;-4.0725,1.2557,2.2079;.3707,-2.9047,-2.1442;.182,-1.5827,-1.3223;.4418,-4.3742,-1.3114;1.8782,-3.1789,-2.9248;-.8457,-3.0622,-3.2966;1.6877,-5.1001,-1.5357;1.5391,-5.942,-2.2397;2.0807,-5.5174,-.596;2.6787,-4.091,-2.107;3.1963,-3.5686,-1.2795;3.4392,-4.5998,-2.7176;-.4379,-4.7776,-.184;.1921,-4.3337,1.1493;1.1945,-4.7697,1.2791;-.4263,-4.6541,2.0009;.284,-3.2387,1.1768;-.6138,-6.3062,-.2084;-1.037,-6.6326,-1.1698;-1.3042,-6.6097,.5912;.3337,-6.8393,-.0474;-1.8246,-4.1376,-.3221;-1.7613,-3.0418,-.3286;-2.4455,-4.4318,.5351;-2.3234,-4.4648,-1.2447;2.6078,-2.0849,-3.6296;3.4117,-1.2119,-2.6457;2.7411,-.7673,-1.8981;3.9194,-.4022,-3.1889;4.1842,-1.7927,-2.122;3.5599,-2.7195,-4.6584;4.3501,-3.3154,-4.1805;4.0536,-1.9306,-5.2439;3.005,-3.3694,-5.3503;1.6124,-1.1901,-4.3823;1.0155,-1.7675,-5.0997;2.1693,-.4218,-4.9369;.9346,-.679,-3.6856;-.9854,-4.3024,-4.0597;-2.0519,-4.5892,-4.0751;-.4684,-5.0944,-3.4997;-.4454,-4.2489,-5.4904;-.6344,-5.2046,-6.0019;.6379,-4.0689,-5.4855;-.9275,-3.457,-6.0821;1.1811,-.2429,3.248;.5525,-.0175,1.8274;2.5744,-1.2212,3.4167;.2923,-1.1579,4.359;1.597,1.2346,3.9423;2.1899,-2.5459,3.9077;3.0279,-3.0229,4.4371;1.878,-3.2176,3.0869;1.0186,-2.317,4.8615;.378,-3.2125,4.8807;1.382,-2.1457,5.8936;3.7158,-1.1555,2.4591;3.4426,-1.9932,1.1936;3.326,-3.0605,1.4314;4.2865,-1.9012,.4941;2.5292,-1.6518,.6866;4.9764,-1.6824,3.1677;5.1583,-1.123,4.0967;5.8495,-1.5595,2.5108;4.8996,-2.7511,3.4127;3.9736,.3004,2.0478;3.105,.7282,1.5308;4.8304,.3321,1.3597;4.2048,.9238,2.9218;-1.1791,-1.071,4.5661;-1.9039,-2.0469,3.6215;-1.6983,-1.782,2.5758;-2.9924,-2.0093,3.7709;-1.572,-3.0825,3.7916;-1.6724,.3589,4.3;-1.1956,1.0781,4.9799;-2.7586,.3952,4.4547;-1.4726,.6634,3.2645;-1.5008,-1.4206,6.0298;-1.229,-2.4556,6.2806;-2.5811,-1.3128,6.2002;-.9732,-.7473,6.7215;2.2457,1.2649,5.2525;3.1548,1.8913,5.1906;2.6011,.2467,5.4633;1.3644,1.7583,6.4009;.496,1.0999,6.5383;.995,2.7797,6.2277;1.9392,1.7684,7.3389;1.1267,2.4989,3.3812;.3004,2.9118,3.9921;.7011,2.2623,2.3971;2.2201,3.5561,3.2308;3.0305,3.1991,2.5793;2.6603,3.8486,4.1956;1.7916,4.4642,2.7814;.0006,3.4076,-1.6008;-.1779,1.9573,-1.0338;-.6343,4.6909,-.6864;1.562,4.11,-1.6573;-.5892,3.5027,-3.1745;.3796,5.6509,-.2671;.307,6.5891,-.8503;.2707,5.9144,.7972;1.7324,4.9789,-.4906;2.0199,4.4068,.4114;2.5111,5.733,-.6759;-1.9491,4.6702,.0034;-2.9707,3.878,-.8263;-3.1529,4.3585,-1.7964;-3.9233,3.8287,-.2805;-2.6324,2.8495,-1.0049;-1.8073,4.0253,1.3963;-1.4638,2.9865,1.2977;-2.7682,4.0284,1.9322;-1.0778,4.5699,2.0147;-2.4673,6.1121,.1451;-1.8238,6.7258,.7908;-3.4702,6.0989,.5948;-2.5383,6.6008,-.8376;2.7604,3.338,-2.1017;2.403,2.4749,-3.3183;1.6583,1.7112,-3.0594;3.3092,1.9618,-3.67;2.0105,3.0883,-4.1401;3.294,2.4257,-.9797;3.6411,3.0036,-.1111;4.1451,1.8312,-1.342;2.5054,1.7389,-.6439;3.8512,4.3365,-2.5261;3.4689,5.0205,-3.2974;4.711,3.7905,-2.9401;4.2206,4.9339,-1.681;-.4454,4.7382,-3.9441;-.0579,4.4884,-4.9486;.3405,5.334,-3.4589;-1.7205,5.5722,-4.0826;-2.5355,5.0052,-4.5557;-1.526,6.4559,-4.7083;-2.068,5.9183,-3.0998;-1.4348,2.4472,-3.7317;-1.4716,1.6502,-2.9767;-2.471,2.815,-3.8561;-.9348,1.8736,-5.0579;-1.6077,1.0675,-5.3859;.0736,1.4517,-4.9521;-.9109,2.6269,-5.859;-1.6936,-1.936,-3.6836;-1.5413,-1.7005,-4.7541;-1.3389,-1.064,-3.1176;-3.1821,-2.1489,-3.4096;-3.5959,-2.9946,-3.9781;-3.7469,-1.2502,-3.6984;-3.362,-2.3332,-2.3418;/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 0.0000000 0.0000010 yes 0.0000486 0.0005000 yes 0.0000127 0.0005000 yes 0.0004279 0.0010000 yes 0.0000938 0.0001000 15126.853564257 -0.194304195 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15942 -0.13761 -0.11655 -0.11568 -0.11446 -0.09305 -0.08433 -0.08191 -0.07942 -0.01284 -4.3380 -3.7447 -3.1716 -3.1479 -3.1147 -2.5320 -2.2948 -2.2289 -2.1613 -0.3494 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 -0.17596 -0.16490 -0.16084 -0.15843 -0.13510 -0.05377 -0.04737 -0.04583 -0.04323 -0.04152 -4.7881 -4.4873 -4.3767 -4.3112 -3.6762 -1.4631 -1.2889 -1.2470 -1.1763 -1.1297 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80327668 559.000000 -559.000000 -0.000000 3.000000 95.636526 -93.557721 2.078805 2.108356 -2.019015 0.089341 -4.918587 4.487626 -0.430961 5.4009 -339.692317 31.274685 11750.761671 -12108.576334 -357.814662 19252.417148 -19576.860372 -324.443224 18530.607328 -18867.426393 -336.819064 -118.494361 114.753228 -3.741134 -394.384074 399.558600 5.174526 -304.086377 304.897923 0.811546 alpha a 1-281 beta a 1-278