TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-04.hpc Memory allocated for RI-J 933 MByte 2026-05-15T08:34:47.565 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 m06 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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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-cf44-04.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-04.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-15T08:40:48.104 408.075461 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:.0432,3.4981,15.3174;-2.1474,2.8089,14.3026;-2.7426,3.6769,14.6144;-1.964,2.8861,13.2232;-2.7966,1.5562,14.6719;-2.6506,.3867,13.9117;-2.0631,.4287,12.9987;-3.2517,-.8015,14.28;-3.1208,-1.6806,13.6572;-4.0303,-.876,15.4258;-4.512,-1.8044,15.7082;-4.195,.2699,16.1906;-4.8106,.2387,17.084;-3.5883,1.4567,15.8253;-3.7309,2.3471,16.436;2.3322,2.6205,12.6089;1.5064,3.1649,13.7944;2.9665,1.0745,12.7286;3.8532,3.3116,12.293;1.4635,2.6728,11.1849;/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 0.98772555 6.75121710 29.34576783 1.05697065 6.78113819 29.36761144 ridft 2026-05-15T08:40:50.473 0.98773717 6.75120892 29.34578305 1.05697979 6.78113178 29.36762353 2026-05-15T08:50:25.767 -4124.020244742 2026-05-15T08:40:49.717 1086.5259830000014 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a 2719 281 2719 281 yes 0.0000002 0.0000010 yes 0.0000517 0.0005000 yes 0.0000105 0.0005000 yes 0.0005469 0.0010000 yes 0.0000564 0.0001000 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.22122 -0.21675 -0.20998 -0.20496 -0.17396 -0.04992 -0.04467 -0.04117 -0.03739 0.00618 -6.0196 -5.8980 -5.7139 -5.5774 -4.7338 -1.3585 -1.2154 -1.1203 -1.0175 0.1683 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 -0.22523 -0.21669 -0.21070 -0.20934 -0.17288 -0.01790 0.00102 0.00165 0.00340 0.00497 -6.1288 -5.8965 -5.7335 -5.6966 -4.7044 -0.4870 0.0278 0.0448 0.0925 0.1353 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.78960892 559.000000 -559.000000 -0.000000 3.000000 649.368218 -647.600783 1.767435 3800.889946 -3799.974476 0.915470 16441.812756 -16441.441182 0.371574 5.1466 -325.022090 100.167157 13335.715872 -13679.110426 -343.394553 44322.712646 -44643.061214 -320.348567 500779.213823 -501090.536974 -311.323151 2384.694596 -2385.320084 -0.625489 16647.012219 -16600.861233 46.150986 111211.180713 -111180.510586 30.670127 alpha a 1-281 beta a 1-278