TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node021.lawrence 2023-07-20T13:04:27.493 f 1 f def2-TZVP v 2-6 v def2-TZVP o 7-21 o def2-TZVP c 22,26-27,33,37-38,45-46,52-53 c def2-TZVP h 23-25,28-32,34-36,39-44,47-51,54-61 h def2-TZVP uhf dft b3-lyp m4 rij f v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 633.8039032000001 AuxInfo=1/0/N:22,12;26,13;27,14;33,15;37,16;38,17;45,18;46,19;52,20;53,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*2.1;;;;;;;;;;;/rA:61nF0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCHHHCCHHHHHHCCHHHHHCCHHHHHHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s22;s13;s14;s26;s27;s26;s26;s27;s15;s33;s33;s33;s16;s17;s37;s38;s37;s38;s37;s38;s18;s19;s45;s46;s46;s45;s46;s20;s21;s52;s53;s52;s53;s52;s53;s27;s45;/rC:.0096,-.1217,-.0056;.2001,-2.5039,-.03;-2.3214,-.9546,.0109;1.3289,2.2359,.0904;-1.6871,1.985,-.0496;2.4285,-.5598,-.0302;.3274,-4.0731,-.0466;-3.7865,-1.529,.0261;2.1854,3.5536,.1206;-2.7519,3.141,-.0528;3.968,-.8861,-.0509;1.6211,-1.8767,1.2324;-1.2699,-2.0944,1.2371;-.1602,2.5282,-1.1722;-1.3087,-2.0903,-1.2789;-2.3499,.6184,1.246;2.2055,1.0237,-1.2326;-2.3835,.5738,-1.2368;2.2475,.9332,1.2496;-.2646,2.4936,1.2211;1.5834,-1.8351,-1.2842;2.4209,-2.8022,1.9191;2.9814,-3.4403,1.228;3.1359,-2.2739,2.5598;1.792,-3.4435,2.5467;-1.0406,-1.7547,2.5745;.0089,2.5845,-2.556;-.4641,-2.5454,3.0663;-.9281,2.8765,-3.0393;-.4848,-.8164,2.6499;-1.996,-1.6444,3.0992;.7659,3.3379,-2.8022;-1.9459,-3.1166,-1.9922;-2.3935,-3.8556,-1.3195;-2.7381,-2.6965,-2.6219;-1.2205,-3.6294,-2.6335;-3.4861,.8714,2.0305;3.2902,1.4718,-2.0026;-4.3707,1.0435,1.4087;3.6263,.6729,-2.6726;-3.685,.0154,2.6845;4.1334,1.7693,-1.3706;-3.3215,1.7574,2.6532;2.9889,2.3334,-2.6083;-2.4528,.4254,-2.6214;2.3509,.7686,2.6301;-3.2836,-.2424,-2.8772;2.3812,1.7428,3.1281;3.2802,.2377,2.8671;-1.5306,-.0047,-3.025;1.5132,.1872,3.0286;-.4346,2.493,2.6059;1.3008,-1.5089,-2.6147;.445,2.9226,3.0944;2.2258,-1.2372,-3.1354;-1.3024,3.1087,2.8689;.6029,-.6695,-2.6719;-.6004,1.4806,2.9873;.8568,-2.3708,-3.124;.3371,1.6207,-2.9575;-2.6372,1.393,-3.0985;/R:/0/N:22,53,26,33,38,46,37,45,27,52,7,11,8,9,10,12,21,13,15,17,19,16,18,14,20,2,6,3,4,5;1/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);/CRV:11.1,12.1,13.1,14.1,15.1,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3; disp3 f v o c h 1 5 15 10 30 46 92 46 46 8 31 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft -0.01237274 0.01849047 -0.00368430 -0.01130748 0.00925728 -0.00377280 2023-07-20T13:19:27.053 -6348.030375629 633.8039032000001 AuxInfo=1/0/N:22,12;26,13;27,14;33,15;37,16;38,17;45,18;46,19;52,20;53,21;1;7;8;9;10;11;2;3;4;5;6/CRV:10*2.1;;;;;;;;;;;/rA:61nF0VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCHHHCCHHHHHHCCHHHHHCCHHHHHHHH/rB:;;;;;s2;s3;s4;s5;s6;s2s6;s2s3;s4s5;s2s3;s3s5;s4s6;s3s5;s4s6;s4s5;s2s6;s12;s22;s22;s22;s13;s14;s26;s27;s26;s26;s27;s15;s33;s33;s33;s16;s17;s37;s38;s37;s38;s37;s38;s18;s19;s45;s46;s46;s45;s46;s20;s21;s52;s53;s52;s53;s52;s53;s27;s45;/rC:.0096,-.1217,-.0056;.2001,-2.5039,-.03;-2.3214,-.9546,.0109;1.3289,2.2359,.0904;-1.6871,1.985,-.0496;2.4285,-.5598,-.0302;.3274,-4.0731,-.0466;-3.7865,-1.529,.0261;2.1854,3.5536,.1206;-2.7519,3.141,-.0528;3.968,-.8861,-.0509;1.6211,-1.8767,1.2324;-1.2699,-2.0944,1.2371;-.1602,2.5282,-1.1722;-1.3087,-2.0903,-1.2789;-2.3499,.6184,1.246;2.2055,1.0237,-1.2326;-2.3835,.5738,-1.2368;2.2475,.9332,1.2496;-.2646,2.4936,1.2211;1.5834,-1.8351,-1.2842;2.4209,-2.8022,1.9191;2.9814,-3.4403,1.228;3.1359,-2.2739,2.5598;1.792,-3.4435,2.5467;-1.0406,-1.7547,2.5745;.0089,2.5845,-2.556;-.4641,-2.5454,3.0663;-.9281,2.8765,-3.0393;-.4848,-.8164,2.6499;-1.996,-1.6444,3.0992;.7659,3.3379,-2.8022;-1.9459,-3.1166,-1.9922;-2.3935,-3.8556,-1.3195;-2.7381,-2.6965,-2.6219;-1.2205,-3.6294,-2.6335;-3.4861,.8714,2.0305;3.2902,1.4718,-2.0026;-4.3707,1.0435,1.4087;3.6263,.6729,-2.6726;-3.685,.0154,2.6845;4.1334,1.7693,-1.3706;-3.3215,1.7574,2.6532;2.9889,2.3334,-2.6083;-2.4528,.4254,-2.6214;2.3509,.7686,2.6301;-3.2836,-.2424,-2.8772;2.3812,1.7428,3.1281;3.2802,.2377,2.8671;-1.5306,-.0047,-3.025;1.5132,.1872,3.0286;-.4346,2.493,2.6059;1.3008,-1.5089,-2.6147;.445,2.9226,3.0944;2.2258,-1.2372,-3.1354;-1.3024,3.1087,2.8689;.6029,-.6695,-2.6719;-.6004,1.4806,2.9873;.8568,-2.3708,-3.124;.3371,1.6207,-2.9575;-2.6372,1.393,-3.0985;/R:/0/N:22,53,26,33,38,46,37,45,27,52,7,11,8,9,10,12,21,13,15,17,19,16,18,14,20,2,6,3,4,5;1/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);/CRV:11.1,12.1,13.1,14.1,15.1,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3; a 1211 170 1211 170 7630.027337520 -0.137027125 nppa 1082 nspa 92 nsph 32 nps 1470 npspher 633 disex 10.0000 disex2 3936.04 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 1344.89 volume 3860.73 cosmo 0.953894 correction 0.044425 total 0.998319 -6348.0303756291751 -6348.0342205766 -0.0728795563 -0.0767245037 f v o c h 1.72 2.22 1.72 2.00 1.30 1 2-6 7-21 22,26,27,33,37,38,45,46,52,53 23-25,28-32,34-36,39-44,47-51,54-61 8.79528400 334.000000 -335.000000 -1.000000 5.000000 -3.776698 3.776610 -0.000088 3.091933 -2.975562 0.116371 -1.260114 1.265595 0.005482 0.2961 -199.276092 64.102308 4998.522427 -5216.190213 -217.667786 4793.547935 -5017.016071 -223.468136 2439.853035 -2596.545389 -156.692353 20.659639 -20.217243 0.442396 19.972759 -19.141920 0.830839 28.369531 -28.980952 -0.611421 alpha a 1-170 beta a 1-165