TURBOMOLE 7.8.1 26 Feb 2024 at 17:12:58 argon-itf-cf44-02.hpc Memory allocated for RI-J 899 MByte 2026-05-09T08:52:23.407 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 pbe 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-cf44-02.hpc TURBOMOLE 26 Feb 2024 at 17:12:58 7.8.1 Memory allocated for RDGRAD: 320 MiB statpt argon-itf-cf44-02.hpc TURBOMOLE 26 Feb 2024 at 17:03:36 7.8.1 2026-05-09T08:53:40.644 408.075461 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:.1417,3.4965,15.3838;-2.0908,2.7051,14.5747;-2.6284,3.5913,14.955;-1.879,2.8598,13.4997;-2.8386,1.4724,14.829;-2.7319,.3333,13.9943;-2.0883,.3853,13.1127;-3.4352,-.841,14.2552;-3.3264,-1.6928,13.579;-4.2864,-.9345,15.3619;-4.8438,-1.851,15.5616;-4.4203,.1813,16.1961;-5.0926,.1394,17.0571;-3.7139,1.3536,15.9367;-3.8417,2.2146,16.5991;2.3241,2.5781,12.5078;1.4672,3.0558,13.737;2.9844,1.0145,12.5282;3.8671,3.2937,12.2287;1.4486,2.7156,11.0708;/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 1.02150531 6.73914321 29.37276652 1.08201466 6.77055551 29.38809046 ridft 2026-05-09T08:53:42.536 1.02152076 6.73916232 29.37276638 1.08202637 6.77057035 29.38808978 2026-05-09T08:55:05.768 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a 2719 281 2719 281 yes 0.0000000 0.0000010 yes 0.0000591 0.0005000 yes 0.0000098 0.0005000 yes 0.0007180 0.0010000 yes 0.0000921 0.0001000 a 2719 281 2719 281 277a|278a|279a|280a|281a|282a|283a|284a|285a|286a -0.15870 -0.13633 -0.11903 -0.11871 -0.11725 -0.09506 -0.08744 -0.08524 -0.08313 -0.01248 -4.3184 -3.7099 -3.2390 -3.2303 -3.1906 -2.5868 -2.3795 -2.3194 -2.2622 -0.3395 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 -0.17546 -0.16271 -0.15959 -0.15771 -0.13384 -0.05508 -0.05018 -0.04905 -0.04398 -0.04341 -4.7746 -4.4275 -4.3428 -4.2917 -3.6420 -1.4988 -1.3654 -1.3347 -1.1967 -1.1812 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.80801305 559.000000 -559.000000 -0.000000 3.000000 653.704131 -651.762226 1.941905 3794.532900 -3793.535064 0.997835 16446.955414 -16446.607809 0.347605 5.6192 -326.130314 109.008011 13958.053527 -14302.734673 -344.681147 45058.517989 -45379.455876 -320.937888 502235.918341 -502548.690248 -312.771907 2186.355549 -2186.880230 -0.524680 16871.852914 -16820.991341 50.861573 110957.583395 -110924.432683 33.150712 alpha a 1-281 beta a 1-278