calculation c 1-3,5,7,9-10,12-13,15,21-23,25,27,29-30,32-33,35 h 4,8,11,14,16,18-20,24,28,31,34,36,38-40 n 6,17,26,37 dft b3-lyp m3 c h n def2-SVP def2-SVP def2-SVP 3s2p1d 2s1p 3s2p1d 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1878,-1.1624,-1.4224;-2.5617,-1.1463,-1.6704;1.6984,-.6081,-.7882;3.8079,-.3596,-1.1848;.7299,-.8867,.1891;-3.4796,-.882,-.7379;3.0487,-.605,-.4347;-1.4027,-.3652,1.8719;-3.0395,-.6246,.4971;1.2005,-1.155,1.4848;.5099,-1.4047,2.292;-1.6893,-.619,.8506;2.5743,-1.1301,1.7327;-2.9355,-1.3629,-2.6784;-.7189,-.8913,-.1268;-3.8003,-.3843,1.2473;3.4905,-.8598,.8002;-.4956,-1.4076,-2.2297;2.9495,-1.3444,2.7406;1.4102,-.3558,-1.8094; c h n 20 16 4 24 7 24 14 5 14 def2-SVP def2-SVP def2-SVP [3s2p1d|7s4p1d] [2s1p|4s1p] [3s2p1d|7s4p1d] c1 c1(z) -0.00126780 1.37153801 0.02925809 -0.00126751 1.37153849 0.02925859 calculation 2024-04-14T23:24:32.825 -989.5253241839 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1878,-1.1624,-1.4224;-2.5617,-1.1463,-1.6704;1.6984,-.6081,-.7882;3.8079,-.3596,-1.1848;.7299,-.8867,.1891;-3.4796,-.882,-.7379;3.0487,-.605,-.4347;-1.4027,-.3652,1.8719;-3.0395,-.6246,.4971;1.2005,-1.155,1.4848;.5099,-1.4047,2.292;-1.6893,-.619,.8506;2.5743,-1.1301,1.7327;-2.9355,-1.3629,-2.6784;-.7189,-.8913,-.1268;-3.8003,-.3843,1.2473;3.4905,-.8598,.8002;-.4956,-1.4076,-2.2297;2.9495,-1.3444,2.7406;1.4102,-.3558,-1.8094; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26309 -0.26155 -0.25894 -0.25734 -0.25576 -0.07646 -0.06437 -0.03268 -0.03244 -0.02666 -7.1591 -7.1173 -7.0461 -7.0026 -6.9595 -2.0805 -1.7517 -0.8891 -0.8826 -0.7255 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164.000000 -164.000000 0.000000 -0.207872 0.205334 -0.002538 224.932312 -224.932308 0.000004 4.798408 -4.798445 -0.000037 0.0065 -108.293484 32.778906 3349.267497 -3477.063676 -127.796179 1857.583191 -1964.662362 -107.079171 814.321598 -904.326701 -90.005103 4.624805 -4.693491 -0.068686 0.126810 -0.127911 -0.001101 -8.195976 8.180544 -0.015433 a 1-82