TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node016.lawrence 2023-09-08T10:17:45.482 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 uhf dft b3-lyp m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 1026.0234000000014 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disp3 v o c h 6 18 36 84 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.00667478 0.02157783 0.03148583 0.00907754 0.02230170 0.03161308 2023-09-08T11:16:10.430 -8440.941274691 1026.0234000000014 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a 2448 294 2448 294 17533.068215574 -0.293455035 nppa 1082 nspa 92 nsph 32 nps 3367 npspher 1153 disex 10.0000 disex2 3896.05 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 2583.76 volume 8100.47 cosmo -0.065625 correction 0.064235 total -0.001390 -8440.9412746908092 -8440.9409621814 -0.0235372793 -0.0232247700 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, 12.05668543 582.000000 -582.000000 -0.000000 6.000000 5.283131 -5.345098 -0.061967 12.979592 -12.976686 0.002906 18.398811 -18.394595 0.004216 0.1580 -329.907934 64.427906 17941.946652 -18293.407564 -351.460912 17775.876770 -18127.171216 -351.294446 8743.871474 -9030.839919 -286.968444 -241.763481 241.834502 0.071022 -18.456370 18.687165 0.230795 124.599442 -125.457709 -0.858267 alpha a 1-294 beta a 1-288