TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node011.lawrence 2024-02-09T14:42:50.014 c 1-9,11-13 c def2-TZVP h 10,14-20 h def2-TZVP n 21-22 n def2-TZVP uhf dft pbe0 m4 rij c h n def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 3s1p 5s3p2d1f 172.1418 AuxInfo=1/0/N:1,6,11,12,2,5,9,13,3,4,8,7,22,21/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHN2N2/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;s1;s2;s5;s6;s11;s12;s13;s4s7;s3s8;/rC:-14.2181,-.2611,-.007;-12.8359,-.2495,-.0089;-12.1071,.9567,-.0171;-12.836,2.1966,-.0235;-14.2444,2.1462,-.0232;-14.9267,.9441,-.0144;-10.8606,3.3578,-.0219;-10.1318,2.118,-.0165;-8.7234,2.1682,-.0061;-8.1958,1.2194,-.0023;-8.041,3.3702,.0038;-8.7495,4.5755,-.0006;-10.1317,4.564,-.015;-14.7526,-1.2063,.0004;-12.2635,-1.1719,-.0033;-14.7721,3.0949,-.0288;-16.0125,.9367,-.0137;-6.9552,3.3775,.0149;-8.215,5.5207,.0081;-10.7039,5.4865,-.0174;-12.2095,3.3917,-.0292;-10.7582,.9229,-.0173; disp3 c h n 12 8 2 46 8 46 31 6 31 def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f] c1 c1(z) ridft -21.70133532 4.07657724 -0.02622260 -21.70133534 4.07657377 -0.02553710 2024-02-09T14:44:06.019 -571.2573530011 172.1418 AuxInfo=1/0/N:1,6,11,12,2,5,9,13,3,4,8,7,22,21/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:22nC3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHN2N2/rB:s1;s2;s3;s4;s1s5;;s7;s8;s9;s9;s11;s7s12;s1;s2;s5;s6;s11;s12;s13;s4s7;s3s8;/rC:-14.2181,-.2611,-.007;-12.8359,-.2495,-.0089;-12.1071,.9567,-.0171;-12.836,2.1966,-.0235;-14.2444,2.1462,-.0232;-14.9267,.9441,-.0144;-10.8606,3.3578,-.0219;-10.1318,2.118,-.0165;-8.7234,2.1682,-.0061;-8.1958,1.2194,-.0023;-8.041,3.3702,.0038;-8.7495,4.5755,-.0006;-10.1317,4.564,-.015;-14.7526,-1.2063,.0004;-12.2635,-1.1719,-.0033;-14.7721,3.0949,-.0288;-16.0125,.9367,-.0137;-6.9552,3.3775,.0149;-8.215,5.5207,.0081;-10.7039,5.4865,-.0174;-12.2095,3.3917,-.0292;-10.7582,.9229,-.0173; a 482 48 482 48 780.556338989 -0.009673466 nppa 1082 nspa 92 nsph 32 nps 760 npspher 276 disex 10.0000 disex2 4473.65 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 744.79 volume 1484.60 cosmo 0.960614 correction 0.038466 total 0.999080 -571.2573530010560 -571.2613568908 -0.0707195083 -0.0747233980 c h n 2.00 1.30 1.83 1-9,11-13 10,14-20 21,22 0.76352402 94.000000 -95.000000 -1.000000 1.000000 -2039.925522 2061.626713 21.701191 383.197934 -387.274583 -4.076648 -2.400488 2.442405 0.041917 56.1238 -230.595310 488.660853 45927.999792 -46467.770000 -539.770208 2438.910899 -2524.293997 -85.383098 0.093462 -66.726086 -66.632624 -7613.305018 7701.712611 88.407593 55.817536 -56.714488 -0.896952 -9.831268 10.021240 0.189973 alpha a 1-48 beta a 1-47