TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf43-16.hpc Memory allocated for RI-J 918 MByte 2026-05-07T06:24:52.387 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 pbe 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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5,9,10,14,12,25,17,2,3,4,1/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 disp3 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-cf43-16.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf43-16.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-07T06:26:07.386 521.0559930000003 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a 2719 280 2719 280 yes 0.0000001 0.0000010 yes 0.0000580 0.0005000 yes 0.0000124 0.0005000 yes 0.0006742 0.0010000 yes 0.0000946 0.0001000 15122.596173972 -0.196691346 a 2719 280 2719 280 276a|277a|278a|279a|280a|281a|282a|283a|284a|285a -0.15987 -0.15954 -0.13527 -0.09197 -0.09061 -0.07767 -0.07594 -0.06236 -0.06078 -0.05523 -4.3504 -4.3414 -3.6810 -2.5027 -2.4657 -2.1135 -2.0666 -1.6970 -1.6539 -1.5029 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 -0.17565 -0.16415 -0.15952 -0.15909 -0.13324 -0.04903 -0.04773 -0.04193 -0.04006 -0.03970 -4.7796 -4.4667 -4.3408 -4.3291 -3.6256 -1.3343 -1.2989 -1.1411 -1.0901 -1.0804 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 2.01610498 558.000000 -558.000000 -0.000000 2.000000 6224.997312 -6226.856677 -1.859365 9891.747117 -9892.546113 -0.798996 5387.055460 -5387.411555 -0.356095 5.2229 -365.747616 119.466455 82787.402589 -83180.020971 -392.618382 193628.251370 -193990.271610 -362.020239 69392.683540 -69735.287768 -342.604228 107941.368115 -107997.903774 -56.535659 57325.385364 -57353.238681 -27.853318 94277.225271 -94289.454306 -12.229035 alpha a 1-280 beta a 1-278