TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node049.lawrence 2023-09-05T10:46:02.316 v 1 v def2-TZVP o 2-5 o def2-TZVP c 6,9,12,16,20,24 c def2-TZVP h 7-8,10-11,13-15,17-19,21-23,25-27 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 187.0032999999999 AuxInfo=1/0/N:24,6,4;20,12,3;16,9,5;2;1/CRV:;2*3-1;;/rA:27nVO1OO3OCHHCHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s1;s4;s6;s6;s5;s9;s9;s3;s12;s12;s4;s9;s16;s16;s16;s12;s20;s20;s20;s6;s24;s24;s24;/rC:.1866,.2579,-.3331;.1438,.661,1.1996;1.6447,-.4836,-1.0408;-.6668,1.81,-1.3852;-1.3858,-.522,-.9056;-.8246,3.1489,-.8827;.172,3.4496,-.5583;-1.1175,3.7842,-1.7232;-1.9251,-1.7077,-.3914;-2.5392,-2.1743,-1.1733;-1.1242,-2.4258,-.1562;2.9482,-.8809,-.7285;2.9881,-1.9778,-.7493;3.6136,-.5237,-1.5252;-1.5277,1.3891,-1.5581;-2.7594,-1.4489,.8462;-2.1471,-.9783,1.6194;-3.5887,-.7771,.6113;-3.1713,-2.3806,1.2433;3.419,-.3681,.6149;3.4178,.7246,.632;2.7584,-.7135,1.4133;4.4338,-.7164,.8238;-1.8152,3.2156,.2509;-1.8789,4.2396,.6252;-2.8132,2.9167,-.081;-1.5028,2.5594,1.0651;/R:/0/N:24,16,20,6,9,12,2,4,5,3,1/E:(2,3)(5,6)(9,10)/CRV:7.1,8.3 disp3 v o c h 1 4 6 16 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 -0.09559596 0.61915086 -0.50288068 -0.13406763 0.63230142 -0.45833744 2023-09-05T10:47:13.578 -1483.194886508 187.0032999999999 AuxInfo=1/0/N:24,6,4;20,12,3;16,9,5;2;1/CRV:;2*3-1;;/rA:27nVO1OO3OCHHCHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s1;s4;s6;s6;s5;s9;s9;s3;s12;s12;s4;s9;s16;s16;s16;s12;s20;s20;s20;s6;s24;s24;s24;/rC:.1866,.2579,-.3331;.1438,.661,1.1996;1.6447,-.4836,-1.0408;-.6668,1.81,-1.3852;-1.3858,-.522,-.9056;-.8246,3.1489,-.8827;.172,3.4496,-.5583;-1.1175,3.7842,-1.7232;-1.9251,-1.7077,-.3914;-2.5392,-2.1743,-1.1733;-1.1242,-2.4258,-.1562;2.9482,-.8809,-.7285;2.9881,-1.9778,-.7493;3.6136,-.5237,-1.5252;-1.5277,1.3891,-1.5581;-2.7594,-1.4489,.8462;-2.1471,-.9783,1.6194;-3.5887,-.7771,.6113;-3.1713,-2.3806,1.2433;3.419,-.3681,.6149;3.4178,.7246,.632;2.7584,-.7135,1.4133;4.4338,-.7164,.8238;-1.8152,3.2156,.2509;-1.8789,4.2396,.6252;-2.8132,2.9167,-.081;-1.5028,2.5594,1.0651;/R:/0/N:24,16,20,6,9,12,2,4,5,3,1/E:(2,3)(5,6)(9,10)/CRV:7.1,8.3 a 451 54 451 54 951.756064491 -0.025577584 nppa 1082 nspa 92 nsph 32 nps 975 npspher 403 disex 10.0000 disex2 3894.87 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 791.93 volume 1564.75 cosmo -0.037902 correction 0.037047 total -0.000855 -1483.1948865083657 -1483.1949167753 -0.0137336384 -0.0137639053 v o c h 2.22 1.72 2.00 1.30 1 2-5 6,9,12,16,20,24 7,8,10,11,13-15,17-19,21-23,25-27 0.75805301 107.000000 -107.000000 -0.000000 1.000000 -14.345237 14.077684 -0.267553 67.656252 -66.559350 1.096902 -49.042106 48.381372 -0.660734 3.3251 -54.649472 18.037909 1318.069945 -1370.723738 -52.653793 989.660113 -1037.203166 -47.543053 283.929162 -347.680733 -63.751570 -192.631738 188.559864 -4.071874 -25.995531 27.462784 1.467253 -96.380026 91.791309 -4.588718 alpha a 1-54 beta a 1-53