TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-05.hpc Memory allocated for RI-J 943 MByte 2026-05-14T03:21:58.777 u 1 u def-TZVP u def-ecp p 2-4 p def2-TZVP n 5-10,12-15,17,25 n def2-TZVP c 11,16,18,21,26,29,33,37-38,41,43,47-48,50,54-55,59,62,66,69,73,77-78,82,85, c def2-TZVP h 19-20,22-24,27-28,30-32,34-36,39-40,42,44-46,49,51-53,56-58,60-61,63-65, h def2-TZVP uhf dft m06 m4 rij p n c h u def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s5p2d1f 5s3p2d1f 5s3p2d1f 3s1p 10s9p5d4f1g 1087.5548930000023 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,12,25,17,2,3,4,1/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)(62,63,64)/CRV:31.3,32.3,33.3,34.3,35.3,43.3,50.2,51.2,52.2,62.4,63.4,64.4 c1 c1(z) u p n c h 1 3 12 49 103 168 63 46 46 8 99 37 31 31 6 def-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] 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 2026-05-14T03:30:27.040 521.0559930000003 AuxInfo=1/0/N:18,16,6,10,8,9,2;11;7,12,13,14,3;5,15,17,4;1/E:(3,4);;(1,2,3,4);(1,2,3);/CRV:1.3,2.1,3.1,4.1,5.2,6.2,7.4;;1.1,2.1,3.1,4.1,5.4;1.1,2.1,3.1;/rA:20nUP4P4PN2N2N2N2N2N1C0N1N1N1N1C1N1C3HH/rB:;;;s1s4;s1s2;s1s3;s2;s2;s2;;s3;s3;s3;s4;s9;s4;s8;s18;s18;/rC:6.6431,9.6505,5.4045;5.2383,11.3315,2.4178;4.1799,10.1825,7.9891;7.3711,6.0827,4.7715;7.0499,7.5906,4.8753;5.8476,10.7629,3.7183;5.0351,9.6238,6.8312;5.6817,10.4169,1.0876;5.5215,12.9471,2.0532;3.5602,11.5193,2.2879;9.2581,11.0334,6.05;3.6205,11.7594,7.8863;4.9762,10.0626,9.4556;2.6189,9.5597,8.2424;7.7948,5.4293,6.2519;6.8192,13.6336,2.1596;8.5351,5.6136,3.6485;6.6886,9.3761,1.1657;6.959,9.2691,2.2188;7.6072,9.6862,.6437;/R:/0/N:18,16,15,17,12,13,14,10,8,9,5,7,6,4,3,2,1;11/E:(3,4)(5,6,7);/CRV:1.3,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.2,10.2,11.2,12.2,13.2,15.4,16.4; 11.40061723 17.83071174 9.72928752 11.31194937 17.78491281 9.70518067 ridft 2026-05-14T03:30:28.527 11.40066467 17.83070270 9.72932431 11.31198605 17.78490519 9.70520901 2026-05-14T03:44:30.066 -4086.516855625 2026-05-14T03:30:27.781 1087.5548930000023 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a 2719 280 2719 280 yes 0.0000008 0.0000010 yes 0.0000448 0.0005000 yes 0.0000159 0.0005000 yes 0.0002773 0.0010000 yes 0.0000945 0.0001000 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.20958 -0.20706 -0.18783 -0.18198 -0.17506 -0.03774 -0.01992 -0.01521 -0.00939 -0.00075 -5.7030 -5.6345 -5.1110 -4.9521 -4.7636 -1.0269 -0.5419 -0.4138 -0.2554 -0.0205 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 -0.22147 -0.21416 -0.20747 -0.20640 -0.17395 -0.01262 -0.00087 0.00200 0.01329 0.01345 -6.0265 -5.8277 -5.6455 -5.6164 -4.7336 -0.3434 -0.0237 0.0543 0.3616 0.3660 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.02373774 558.000000 -558.000000 -0.000000 2.000000 6237.577758 -6238.882095 -1.304337 9896.858772 -9897.278652 -0.419880 5385.023123 -5385.351862 -0.328739 3.5817 -354.319863 83.368903 82573.490673 -82948.263018 -374.772345 193270.882029 -193617.023207 -346.141178 68641.944624 -68983.990689 -342.046065 107891.640387 -107929.537652 -37.897265 57439.846472 -57462.131737 -22.285265 94034.553005 -94042.679202 -8.126198 alpha a 1-280 beta a 1-278