TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node061.lawrence 2024-02-08T17:04:01.037 v 1,3,36,38,40,73 v def2-TZVP o 2,4-11,37,39,41-47,72 o def2-TZVP c 12,16,20,24,28,32,48,52,56,60,64,68 c def2-TZVP h 13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67,69-71 h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 753.7660000000005 AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73nVO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:.7636,-2.0915,-.6646;1.264,-3.5329,-1.0784;-.5583,.5549,-2.0539;-.9733,.9547,-3.523;-1.127,-2.5209,-.1968;.0575,-1.339,-2.357;-2.305,-.1894,-1.3791;2.457,-1.0599,-.8152;1.3766,1.1176,-2.0639;-.9851,2.2668,-1.0829;.0611,-.04,.1371;-1.7524,-3.5735,-.8752;-2.8111,-3.6158,-.5997;-1.2665,-4.5187,-.6074;-1.6724,-3.4545,-1.9613;.6707,-1.5994,-3.5929;-.0733,-1.5032,-4.3914;1.0823,-2.6139,-3.597;1.477,-.8883,-3.7981;-3.0817,-.878,-2.3249;-3.4397,-.1703,-3.0805;-3.9372,-1.3496,-1.8304;-2.4982,-1.6496,-2.8367;3.4497,-1.3168,-1.7686;4.4317,-1.0815,-1.3428;3.3166,-.6973,-2.6621;3.4206,-2.3717,-2.0599;1.6737,2.2673,-2.8139;2.7137,2.564,-2.6432;1.0182,3.1012,-2.5446;1.5242,2.0517,-3.8775;-2.0816,2.9972,-1.5676;-2.3013,3.83,-.8916;-2.9734,2.3691,-1.6584;-1.8428,3.3872,-2.5632;-.6638,2.0333,.859;-1.1064,3.4192,1.4783;2.1612,.8341,-.2653;3.6369,1.3823,-.4119;.6558,-.6121,2.244;1.0676,-1.0087,3.7042;1.2515,2.4385,.4785;-.0672,1.1115,2.6004;2.2734,.2277,1.7;-2.3336,.9782,1.0914;-1.1161,-1.3038,2.2404;1.2252,-2.1863,1.34;1.5986,3.7588,.169;2.6531,3.8069,-.1214;.9866,4.1532,-.6496;1.4309,4.3943,1.0459;-.8694,1.3065,3.7401;-.3467,.9281,4.6242;-1.0757,2.374,3.8456;-1.8142,.7665,3.6218;2.9557,1.07,2.5972;3.1064,.5469,3.5468;3.916,1.3475,2.1568;2.3653,1.9746,2.7744;-3.6213,1.5208,1.0018;-4.0278,1.4224,-.0106;-4.2901,.9835,1.6836;-3.5969,2.5811,1.2734;-1.3762,-2.5511,2.8376;-2.4562,-2.7145,2.853;-.8995,-3.3452,2.2542;-.9727,-2.5603,3.855;2.4489,-2.785,1.6924;2.5382,-3.7377,1.1656;3.2765,-2.1315,1.3987;2.4808,-2.9416,2.7753;-3.4796,-1.4999,.8131;-2.0631,-.8934,.4585;/R:/0/N:12,16,68,20,64,24,60,28,32,56,52,48,2,72,4,41,39,37,5,6,47,7,46,8,45,9,10,44,43,42,1,73,3,40,38,36;11/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24,25,26,27,28,29,30)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; disp3 v o c h 6 19 12 36 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 0.08012246 -0.04207143 0.13505637 0.07474788 -0.03680191 0.11587001 2024-02-08T17:35:54.326 -7570.900060319 753.7660000000005 AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73nVO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:.7636,-2.0915,-.6646;1.264,-3.5329,-1.0784;-.5583,.5549,-2.0539;-.9733,.9547,-3.523;-1.127,-2.5209,-.1968;.0575,-1.339,-2.357;-2.305,-.1894,-1.3791;2.457,-1.0599,-.8152;1.3766,1.1176,-2.0639;-.9851,2.2668,-1.0829;.0611,-.04,.1371;-1.7524,-3.5735,-.8752;-2.8111,-3.6158,-.5997;-1.2665,-4.5187,-.6074;-1.6724,-3.4545,-1.9613;.6707,-1.5994,-3.5929;-.0733,-1.5032,-4.3914;1.0823,-2.6139,-3.597;1.477,-.8883,-3.7981;-3.0817,-.878,-2.3249;-3.4397,-.1703,-3.0805;-3.9372,-1.3496,-1.8304;-2.4982,-1.6496,-2.8367;3.4497,-1.3168,-1.7686;4.4317,-1.0815,-1.3428;3.3166,-.6973,-2.6621;3.4206,-2.3717,-2.0599;1.6737,2.2673,-2.8139;2.7137,2.564,-2.6432;1.0182,3.1012,-2.5446;1.5242,2.0517,-3.8775;-2.0816,2.9972,-1.5676;-2.3013,3.83,-.8916;-2.9734,2.3691,-1.6584;-1.8428,3.3872,-2.5632;-.6638,2.0333,.859;-1.1064,3.4192,1.4783;2.1612,.8341,-.2653;3.6369,1.3823,-.4119;.6558,-.6121,2.244;1.0676,-1.0087,3.7042;1.2515,2.4385,.4785;-.0672,1.1115,2.6004;2.2734,.2277,1.7;-2.3336,.9782,1.0914;-1.1161,-1.3038,2.2404;1.2252,-2.1863,1.34;1.5986,3.7588,.169;2.6531,3.8069,-.1214;.9866,4.1532,-.6496;1.4309,4.3943,1.0459;-.8694,1.3065,3.7401;-.3467,.9281,4.6242;-1.0757,2.374,3.8456;-1.8142,.7665,3.6218;2.9557,1.07,2.5972;3.1064,.5469,3.5468;3.916,1.3475,2.1568;2.3653,1.9746,2.7744;-3.6213,1.5208,1.0018;-4.0278,1.4224,-.0106;-4.2901,.9835,1.6836;-3.5969,2.5811,1.2734;-1.3762,-2.5511,2.8376;-2.4562,-2.7145,2.853;-.8995,-3.3452,2.2542;-.9727,-2.5603,3.855;2.4489,-2.785,1.6924;2.5382,-3.7377,1.1656;3.2765,-2.1315,1.3987;2.4808,-2.9416,2.7753;-3.4796,-1.4999,.8131;-2.0631,-.8934,.4585;/R:/0/N:12,16,68,20,64,24,60,28,32,56,52,48,2,72,4,41,39,37,5,6,47,7,46,8,45,9,10,44,43,42,1,73,3,40,38,36;11/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24,25,26,27,28,29,30)(31,32,33,34,35,36);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; a 1447 202 1447 202 10760.335446492 -0.119322047 nppa 1082 nspa 92 nsph 32 nps 1250 npspher 429 disex 10.0000 disex2 3970.07 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 1456.01 volume 4787.47 cosmo 0.961537 correction 0.038113 total 0.999650 -7570.9000603193654 -7570.9028558810 -0.0566559895 -0.0594515511 v o c h 2.22 1.72 2.00 1.30 1,3,36,38,40,73 2,4-11,37,39,41-47,72 12,16,20,24,28,32,48,52,56,60,64,68 13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67, 8.81714988 398.000000 -399.000000 -1.000000 5.000000 29.749655 -29.619657 0.129998 -14.647162 14.485321 -0.161841 46.116262 -45.488774 0.627488 1.6799 -228.704434 10.087544 4876.745634 -5108.209398 -231.463765 4889.744269 -5121.057126 -231.312857 4912.603591 -5135.940271 -223.336680 0.484331 -1.099120 -0.614790 14.460098 -11.952258 2.507839 -8.041142 5.666903 -2.374239 alpha a 1-202 beta a 1-197