TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-05.hpc Memory allocated for RI-J 942 MByte 2026-05-16T17:12:28.559 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 pbe0 m4 rij c h p n np def2-TZVP def2-TZVP def2-TZVP def2-TZVP def-TZVP 5s3p2d1f 3s1p 5s5p2d1f 5s3p2d1f 10s9p5d4f1g 1086.5259830000014 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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 2026-05-16T17:16:32.309 408.075461 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-4122.615864962 2026-05-16T17:16:33.556 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000000 0.0000010 yes 0.0000110 0.0005000 yes 0.0000097 0.0005000 yes 0.0001090 0.0010000 yes 0.0000672 0.0001000 15332.958175864 -0.207375188 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.20801 -0.20364 -0.20128 -0.19483 -0.16953 -0.03495 -0.03211 -0.02949 -0.02426 0.01585 -5.6604 -5.5412 -5.4771 -5.3016 -4.6131 -0.9510 -0.8737 -0.8026 -0.6601 0.4313 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 -0.21769 -0.20819 -0.20237 -0.20037 -0.16898 -0.00003 0.00910 0.00925 0.01430 0.01794 -5.9237 -5.6652 -5.5068 -5.4525 -4.5981 -0.0007 0.2477 0.2516 0.3892 0.4882 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.77567541 559.000000 -559.000000 -0.000000 3.000000 649.652671 -647.908196 1.744474 3797.347954 -3796.527571 0.820384 16447.477838 -16447.186038 0.291801 4.9557 -325.383999 95.587002 13861.221586 -14203.446896 -342.225310 43594.479343 -43912.872865 -318.393522 501037.574428 -501353.107593 -315.533165 2057.052524 -2057.926721 -0.874196 16358.250603 -16313.196302 45.054301 110647.104245 -110618.816385 28.287860 alpha a 1-281 beta a 1-278