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;-1.1789,-3.5062,-1.6289;-2.5528,-3.4901,-1.8769;1.7073,-2.9519,-.9947;3.8169,-2.7035,-1.3913;.7388,-3.2305,-.0174;-3.4707,-3.2259,-.9444;3.0576,-2.9488,-.6412;-1.3937,-2.709,1.6654;-3.0306,-2.9685,.2906;1.2094,-3.4988,1.2783;.5188,-3.7485,2.0856;-1.6803,-2.9629,.6441;2.5832,-3.4739,1.5263;-2.9265,-3.7067,-2.8849;-.71,-3.2351,-.3332;-3.7914,-2.7282,1.0408;3.4994,-3.2036,.5938;-.4867,-3.7514,-2.4362;2.9584,-3.6883,2.5342;1.4191,-2.6996,-2.0159; 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) 0.00716919 -0.84307755 -0.16582402 0.00716948 -0.84307707 -0.16582353 calculation 2024-04-14T23:19:54.285 -989.5172947573 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;-1.1789,-3.5062,-1.6289;-2.5528,-3.4901,-1.8769;1.7073,-2.9519,-.9947;3.8169,-2.7035,-1.3913;.7388,-3.2305,-.0174;-3.4707,-3.2259,-.9444;3.0576,-2.9488,-.6412;-1.3937,-2.709,1.6654;-3.0306,-2.9685,.2906;1.2094,-3.4988,1.2783;.5188,-3.7485,2.0856;-1.6803,-2.9629,.6441;2.5832,-3.4739,1.5263;-2.9265,-3.7067,-2.8849;-.71,-3.2351,-.3332;-3.7914,-2.7282,1.0408;3.4994,-3.2036,.5938;-.4867,-3.7514,-2.4362;2.9584,-3.6883,2.5342;1.4191,-2.6996,-2.0159; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26900 -0.26041 -0.26040 -0.26013 -0.26006 -0.06950 -0.06860 -0.03276 -0.03271 -0.02106 -7.3200 -7.0861 -7.0858 -7.0785 -7.0767 -1.8913 -1.8668 -0.8914 -0.8901 -0.5731 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 1.175795 -1.171629 0.004166 -138.264640 138.264672 0.000032 -27.195059 27.195071 0.000012 0.0106 -108.121954 34.275453 3349.319342 -3478.042885 -128.723542 4674.016463 -4780.397837 -106.381374 823.035498 -912.296444 -89.260945 -7.544439 7.469944 -0.074495 -0.661009 0.659240 -0.001769 165.312753 -165.330964 -0.018211 a 1-82