TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node010.lawrence 2023-09-08T09:51:58.178 v 1-5 v def2-TZVP o 6-20,121-122 o def2-TZVP c 21-22,25,31-32,35,41-42,45,51-52,55,61-62,65,71-72,75,81-82,85,91-92,95, c def2-TZVP h 23-24,26-30,33-34,36-40,43-44,46-50,53-54,56-60,63-64,66-70,73-74,76-80, h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 959.0825000000012 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disp3 v o c h 5 17 36 86 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 -0.04475632 -0.09889624 -0.05761523 0.01338186 -0.08500494 -0.03439522 2023-09-08T10:52:35.243 -7420.424054755 959.0825000000012 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a 2384 279 2384 279 15975.334976020 -0.185322223 nppa 1082 nspa 92 nsph 32 nps 3086 npspher 1099 disex 10.0000 disex2 3864.61 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 2433.81 volume 7773.11 cosmo -0.061182 correction 0.060077 total -0.001105 -7420.4240547549998 -7420.4238017487 -0.0220574884 -0.0218044821 v o c 2.22 1.72 2.00 1-5 6-20,121,122 21,22,25,31,32,35,41,42,45,51,52,55,61,62,65,71,72,75,81,82,85,91, 8.80984052 553.000000 -553.000000 -0.000000 5.000000 7.400171 -6.037285 1.362886 -47.007730 47.672801 0.665071 -19.020555 18.627260 -0.393295 3.9821 -306.619601 54.750761 17802.506286 -18108.438836 -305.932551 14509.335770 -14844.789182 -335.453411 8928.289339 -9206.762179 -278.472840 -298.650725 306.914029 8.263304 25.705582 -27.002849 -1.297267 -294.377440 305.203324 10.825884 alpha a 1-279 beta a 1-274