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;-1.1856,-1.7484,-1.4741;-2.5595,-1.7322,-1.722;1.7007,-1.194,-.8398;3.8102,-.9456,-1.2365;.7321,-1.4726,.1375;-3.4774,-1.468,-.7895;3.0509,-1.1909,-.4863;-1.4004,-.9511,1.8203;-3.0373,-1.2106,.4455;1.2027,-1.7409,1.4331;.5121,-1.9906,2.2404;-1.687,-1.205,.799;2.5766,-1.7161,1.6811;-2.9332,-1.9488,-2.73;-.7167,-1.4772,-.1784;-3.7981,-.9703,1.1957;3.4927,-1.4457,.7486;-.4934,-1.9935,-2.2814;2.9517,-1.9304,2.689;1.4124,-.9418,-1.861; 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) 0.00084144 0.81788411 -0.01951243 0.00084173 0.81788459 -0.01951194 calculation 2024-04-14T23:22:47.526 -989.5319237131 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;-1.1856,-1.7484,-1.4741;-2.5595,-1.7322,-1.722;1.7007,-1.194,-.8398;3.8102,-.9456,-1.2365;.7321,-1.4726,.1375;-3.4774,-1.468,-.7895;3.0509,-1.1909,-.4863;-1.4004,-.9511,1.8203;-3.0373,-1.2106,.4455;1.2027,-1.7409,1.4331;.5121,-1.9906,2.2404;-1.687,-1.205,.799;2.5766,-1.7161,1.6811;-2.9332,-1.9488,-2.73;-.7167,-1.4772,-.1784;-3.7981,-.9703,1.1957;3.4927,-1.4457,.7486;-.4934,-1.9935,-2.2814;2.9517,-1.9304,2.689;1.4124,-.9418,-1.861; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26397 -0.26114 -0.26065 -0.26002 -0.25910 -0.07265 -0.06629 -0.03371 -0.03222 -0.02393 -7.1832 -7.1060 -7.0928 -7.0756 -7.0505 -1.9770 -1.8038 -0.9172 -0.8768 -0.6511 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 0.138044 -0.136778 0.001266 134.133073 -134.133048 0.000025 -3.199958 3.199964 0.000006 0.0032 -108.136177 33.505087 3349.276081 -3477.536281 -128.260201 2260.063408 -2366.531621 -106.468213 814.159566 -903.839683 -89.680117 2.731604 -2.799879 -0.068275 0.031078 -0.032230 -0.001152 8.611243 -8.611303 -0.000060 a 1-82