TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node042.lawrence 2023-09-08T11:45:36.115 v 1-6 v def2-TZVP o 7-24 o def2-TZVP c 25-26,29,35-36,39,45-46,49,55-56,59,65-66,69,75-76,79,85-86,89,95-96,99, c def2-TZVP h 27-28,30-34,37-38,40-44,47-48,50-54,57-58,60-64,67-68,70-74,77-78,80-84, h def2-TZVP cl 145 cl def2-TZVP uhf dft pbe0 m4 rij v o c h cl def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 5s5p2d1f 1061.4764000000014 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disp3 v o c h cl 6 18 36 84 1 92 46 46 8 63 45 31 31 6 37 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s5p2d1f|14s9p3d1f] c1 c1(z) ridft 0.00506899 -0.00887141 -0.00109377 -0.00010806 -0.00306329 -0.00105083 2023-09-08T12:55:03.091 -8898.621616072 1061.4764000000014 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a 2485 303 2485 303 18729.088096881 -0.194366338 nppa 1082 nspa 92 nsph 32 nps 3495 npspher 1192 disex 10.0000 disex2 3865.67 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 7.580 refind 1.300 fepsi 0.8143564 V1.0 V1.0 area 2588.24 volume 8045.27 cosmo 0.933097 correction 0.064970 total 0.998067 -8898.6216160720342 -8898.6251700377 -0.0551887520 -0.0587427177 v o c 2.22 1.72 2.00 1-6 7-24 25,26,29,35,36,39,45,46,49,55,56,59,65,66,69,75,76,79,85,86,89,95, 12.07339767 599.000000 -600.000000 -1.000000 6.000000 -0.064728 0.102245 0.037516 -1.834909 1.799068 -0.035841 -0.629449 0.631529 0.002079 0.1320 -366.955144 74.113606 17984.398276 -18376.052131 -391.653854 18002.002211 -18393.667323 -391.665112 8996.676184 -9314.222649 -317.546466 23.026466 -22.934947 0.091519 -1.718699 1.792796 0.074097 15.733465 -15.856699 -0.123233 alpha a 1-303 beta a 1-297