TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-05.hpc Memory allocated for RI-J 928 MByte 2026-05-09T12:28:29.440 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-l 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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3,15,9,10,14,12,25,17,2,3,4,1/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 2026-05-09T12:29:59.462 521.0559930000003 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a 2719 280 2719 280 yes 0.0000004 0.0000010 yes 0.0000292 0.0005000 yes 0.0000126 0.0005000 yes 0.0002156 0.0010000 yes 0.0000993 0.0001000 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.16702 -0.16507 -0.13808 -0.11715 -0.10948 -0.08350 -0.07595 -0.06010 -0.05215 -0.04715 -4.5448 -4.4919 -3.7574 -3.1880 -2.9793 -2.2723 -2.0667 -1.6354 -1.4192 -1.2830 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 -0.18361 -0.17196 -0.16710 -0.16490 -0.13545 -0.04444 -0.04419 -0.03188 -0.02849 -0.02713 -4.9964 -4.6794 -4.5471 -4.4873 -3.6858 -1.2092 -1.2024 -0.8675 -0.7752 -0.7382 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.04019808 558.000000 -558.000000 0.000000 2.000000 6219.107311 -6220.953289 -1.845977 9886.164653 -9887.110802 -0.946149 5395.777118 -5396.175743 -0.398625 5.3689 -363.647233 123.333305 81957.525699 -82344.698420 -387.172721 193775.904596 -194141.791404 -365.886808 69542.691015 -69880.573185 -337.882170 108175.811876 -108234.127432 -58.315556 57853.179228 -57881.931327 -28.752099 95000.370009 -95015.595956 -15.225947 alpha a 1-280 beta a 1-278