TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node078.lawrence 2024-03-27T14:09:01.511 v 1,4,37,39,41 v def2-TZVP o 2,5-12,38,40,42-48,73 o def2-TZVP ti 3 ti def2-TZVP c 13,17,21,25,29,33,49,53,57,61,65,69,74 c def2-TZVP h 14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72, h def2-TZVP uhf dft pbe0 m4 rij v o ti c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p 762.7022000000005 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disp3 v o ti c h 5 19 1 13 40 92 46 92 46 8 45 31 45 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft -0.00581429 0.00189245 0.01171035 -0.02741958 0.05454805 0.03866816 2024-03-27T15:59:27.438 -7516.912124526 762.7022000000005 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a 1502 207 1502 207 11028.597337853 -0.124693796 nppa 1082 nspa 92 nsph 32 nps 1313 npspher 455 disex 10.0000 disex2 3909.95 rsolv [A] 3.1800 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 1512.67 volume 5017.25 cosmo 0.959804 correction 0.039871 total 0.999675 -7516.9121245262158 -7516.9149644275 -0.0608464102 -0.0636863115 v o ti c h 2.22 1.72 2.29 2.00 1.30 1,4,37,39,41 2,5-12,38,40,42-48,73 3 13,17,21,25,29,33,49,53,57,61,65,69,74 14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68, 12.05790932 407.000000 -408.000000 -1.000000 6.000000 -11.159770 10.205168 -0.954603 22.201055 -18.807622 3.393433 15.737942 -14.783247 0.954695 9.2828 -233.732084 25.704911 5050.443241 -5290.011703 -239.568461 5935.809059 -6153.609235 -217.800176 4902.652318 -5146.479932 -243.827614 22.814129 -25.489081 -2.674952 -37.939888 34.325395 -3.614493 -18.873191 21.136641 2.263450 alpha a 1-207 beta a 1-201