TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-03.hpc Memory allocated for RI-J 893 MByte 2026-05-14T22:25:08.863 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 tpssh 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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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-cf44-03.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-03.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-14T22:31:22.795 521.0559930000003 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2026-05-14T22:39:59.306 -4088.506445993 2026-05-14T22:31:25.048 1087.5548930000023 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a 2719 280 2719 280 yes 0.0000002 0.0000010 yes 0.0000694 0.0005000 yes 0.0000087 0.0005000 yes 0.0003148 0.0010000 yes 0.0000796 0.0001000 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.17744 -0.17532 -0.14924 -0.12800 -0.12612 -0.05830 -0.03941 -0.03475 -0.02165 -0.01856 -4.8284 -4.7706 -4.0609 -3.4832 -3.4318 -1.5864 -1.0724 -0.9456 -0.5890 -0.5051 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 -0.19216 -0.17991 -0.17640 -0.17399 -0.14744 -0.02467 -0.00993 -0.00818 -0.00568 -0.00241 -5.2289 -4.8955 -4.8001 -4.7346 -4.0120 -0.6712 -0.2701 -0.2226 -0.1546 -0.0655 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01267735 558.000000 -558.000000 -0.000000 2.000000 6219.839500 -6221.759498 -1.919998 9895.902624 -9896.858358 -0.955734 5389.823033 -5390.208648 -0.385615 5.5387 -364.576621 126.731985 82800.450233 -83190.406692 -389.956459 194584.367780 -194949.421454 -365.053673 70496.825921 -70835.545653 -338.719732 107847.347868 -107907.021312 -59.673444 57709.352579 -57739.677867 -30.325288 95110.615800 -95125.334873 -14.719073 alpha a 1-280 beta a 1-278