TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node035.lawrence 2023-07-20T12:05:58.601 v 1 v def2-TZVP o 2-5 o def2-TZVP c 6,10,14 c def2-TZVP h 7-9,11-13,15-18 h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 150.97119999999995 AuxInfo=1/0/N:6,4;14,3;10,5;2;1/CRV:;2*2-1;;/rA:18nVO1OO3OCHHHCHHHCHHHH/rB:s1;s1;s1;s1;s4;s6;s6;s6;s5;s10;s10;s10;s3;s14;s14;s14;s4;/rC:-.0864,-.3828,-.2315;-.3344,-.4327,1.33;-1.4118,.0366,-1.3499;1.0553,-2.055,-.642;1.5409,.3697,-.6766;1.1458,-3.1454,.2778;1.4204,-2.7876,1.2715;.1602,-3.6037,.3222;1.8704,-3.8744,-.0883;1.8916,1.7079,-.4893;2.8393,1.9165,-.9991;1.136,2.39,-.9023;2.0175,1.9438,.5753;-2.7735,.3352,-1.325;-3.1793,.3204,-.3068;-2.9453,1.3294,-1.7521;-3.3266,-.3928,-1.9293;1.9011,-1.5784,-.7236;/R:/0/N:6,10,14,2,4,5,3,1/E:(2,3)(6,7)/CRV:4.1,5.3 disp3 v o c h 1 4 3 10 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 0.16749160 -0.82615927 -0.65981498 0.18872065 -0.82885323 -0.67812613 2023-07-20T12:06:29.439 -1364.860046504 150.97119999999995 AuxInfo=1/0/N:6,4;14,3;10,5;2;1/CRV:;2*2-1;;/rA:18nVO1OO3OCHHHCHHHCHHHH/rB:s1;s1;s1;s1;s4;s6;s6;s6;s5;s10;s10;s10;s3;s14;s14;s14;s4;/rC:-.0864,-.3828,-.2315;-.3344,-.4327,1.33;-1.4118,.0366,-1.3499;1.0553,-2.055,-.642;1.5409,.3697,-.6766;1.1458,-3.1454,.2778;1.4204,-2.7876,1.2715;.1602,-3.6037,.3222;1.8704,-3.8744,-.0883;1.8916,1.7079,-.4893;2.8393,1.9165,-.9991;1.136,2.39,-.9023;2.0175,1.9438,.5753;-2.7735,.3352,-1.325;-3.1793,.3204,-.3068;-2.9453,1.3294,-1.7521;-3.3266,-.3928,-1.9293;1.9011,-1.5784,-.7236;/R:/0/N:6,10,14,2,4,5,3,1/E:(2,3)(6,7)/CRV:4.1,5.3 a 322 42 322 42 621.747940189 -0.008433257 nppa 1082 nspa 92 nsph 32 nps 711 npspher 338 disex 10.0000 disex2 4076.81 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 639.21 volume 1137.75 cosmo -0.029576 correction 0.028798 total -0.000778 -1364.8600465043048 -1364.8602185177 -0.0152153083 -0.0153873217 v o c h 2.22 1.72 2.00 1.30 1 2-5 6,10,14 7-9,11-13,15-18 0.76048291 83.000000 -83.000000 0.000000 1.000000 15.663814 -15.217411 0.446403 -68.794818 67.690471 -1.104347 -56.284468 55.853354 -0.431115 3.2198 -39.806773 16.821550 617.232602 -654.653598 -37.420996 609.721533 -642.389674 -32.668141 216.537178 -265.868360 -49.331182 -90.840633 86.701681 -4.138952 96.288166 -94.494345 1.793821 -54.182463 53.644306 -0.538157 alpha a 1-42 beta a 1-41