TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-06.hpc Memory allocated for RI-J 917 MByte 2026-05-09T16:00:21.796 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 tpss 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-cf44-06.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-06.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-09T16:01:31.453 408.075461 AuxInfo=1/0/N:2,10,8,12,6,14,5;17,18,19,20,16;1/E:(3,4)(5,6);(1,2,3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.1,2.1,3.1,4.1,5.4;/rA:20nNpCHHC3C3HC3HC3HC3HC3HP4N2N1N1N1/rB:s1;s2;s2;s2;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;;s1s16;s16;s16;s16;/rC:.0744,3.4298,15.3021;-2.0099,2.7343,14.0423;-2.5028,3.713,13.9529;-1.722,2.3842,13.0451;-2.8244,1.7578,14.7718;-2.8149,.3804,14.444;-2.2129,.0483,13.6009;-3.5736,-.5471,15.1515;-3.5473,-1.5941,14.8557;-4.3713,-.1486,16.2286;-4.9674,-.8732,16.7763;-4.3899,1.2045,16.5799;-5.0008,1.5397,17.4158;-3.6326,2.1331,15.8731;-3.669,3.1804,16.161;2.4001,2.7056,12.5621;1.5369,3.2322,13.7543;2.9979,1.1349,12.6284;3.9539,3.3735,12.3005;1.5561,2.8305,11.1178;/R:/0/N:10,8,12,6,14,2,5,18,19,20,17,1,16/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.1,10.1,11.2,12.2,13.4 0.99570595 6.73035534 29.35362876 1.06262643 6.76575566 29.37504409 ridft 2026-05-09T16:01:33.202 0.99570415 6.73034715 29.35362182 1.06262522 6.76574914 29.37503867 2026-05-09T16:02:59.671 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a 2719 281 2719 281 yes 0.0000001 0.0000010 yes 0.0000113 0.0005000 yes 0.0000122 0.0005000 yes 0.0001270 0.0010000 yes 0.0000982 0.0001000 15235.002531943 -0.270920245 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15961 -0.13656 -0.12814 -0.12740 -0.12343 -0.08269 -0.07624 -0.07474 -0.06878 -0.00924 -4.3432 -3.7161 -3.4869 -3.4667 -3.3588 -2.2501 -2.0747 -2.0338 -1.8716 -0.2515 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 -0.17452 -0.16394 -0.16000 -0.15794 -0.13262 -0.04885 -0.04291 -0.04180 -0.03497 -0.03073 -4.7490 -4.4611 -4.3537 -4.2977 -3.6089 -1.3293 -1.1677 -1.1374 -0.9515 -0.8361 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.78740425 559.000000 -559.000000 -0.000000 3.000000 649.331350 -647.501776 1.829574 3799.121912 -3798.294988 0.826924 16448.145995 -16447.827341 0.318655 5.1671 -326.106418 100.296197 14085.256182 -14428.865456 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