TURBOMOLE 7.7.1 3 Feb 2023 at 10:13:59 n0636 ChemShell job 2025-03-21T15:32:12.527 c 1-4,6-7,10-13,15-28,47-49,54,60-61,63-71,86-91,97-102,110 n 5,8-9,52,62,114 o 14,50,58-59,115-116 h 29-46,72-85,92-96,103-109,111-113 co 51 s 53 f 55-57 uhf dft b3-lyp m4 c n o h co s f def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s1p 6s4p4d1f 5s5p2d1f 5s3p2d1f 952.5864096000009 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c n o h co s f 52 6 6 47 1 1 3 46 46 46 8 92 63 46 31 31 31 6 45 37 31 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [6s4p4d1f|17s11p7d1f] [5s5p2d1f|14s9p3d1f] [5s3p2d1f|11s6p2d1f] c1 c1(z) dscf -0.00740027 -0.01250247 -0.02810634 -0.16349717 -0.00675073 -0.00822409 ChemShell job 2025-03-21T18:47:10.478 -4869.848429314 952.5864096000009 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13360.362385756 -0.346115100 a 2441 261 2441 261 nppa 1082 nspa 92 nsph 32 nps 2990 npspher 1137 disex 10.0000 disex2 4254.51 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 35.870 refind 1.300 fepsi 0.9587572 V1.0 V1.0 area 2464.13 volume 7281.94 cosmo -0.057943 correction 0.056762 total -0.001181 -4869.8484293135452 -4869.8482033393 -0.0440287606 -0.0438027864 c n o h co s f 2.00 1.83 1.72 1.30 2.22 2.16 1.72 1-4,6,7,10-13,15-28,47-49,54,60,61,63-71,86-91,97-102,110 5,8,9,52,62,114 14,50,58,59,115,116 29-46,72-85,92-96,103-109,111-113 51 53 55-57 3.75953954 519.000000 -519.000000 -0.000000 3.000000 -84.855031 79.040926 -5.814106 -3.503631 3.154124 -0.349506 -4.268305 3.408384 -0.859921 14.9651 -297.004287 37.273124 15230.980109 -15544.575003 -313.594894 22058.301541 -22337.593329 -279.291788 9526.044300 -9824.170478 -298.126178 -596.385818 590.115458 -6.270360 605.376210 -594.054468 11.321742 -1805.438476 1806.128606 0.690130 alpha a 1-261 beta a 1-258