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;-1.1816,-2.7738,-1.5644;-2.5556,-2.7577,-1.8124;1.7046,-2.2195,-.9302;3.8141,-1.971,-1.3268;.736,-2.4981,.0472;-3.4735,-2.4934,-.8799;3.0548,-2.2164,-.5767;-1.3965,-1.9766,1.7299;-3.0334,-2.236,.3551;1.2066,-2.7664,1.3428;.516,-3.0161,2.1501;-1.6831,-2.2304,.7087;2.5805,-2.7415,1.5908;-2.9293,-2.9743,-2.8203;-.7128,-2.5026,-.2687;-3.7942,-1.9957,1.1053;3.4966,-2.4712,.6583;-.4895,-3.0189,-2.3717;2.9556,-2.9558,2.5987;1.4163,-1.9672,-1.9514; 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) 0.00453263 -0.15101019 -0.10486086 0.00453293 -0.15100971 -0.10486037 calculation 2024-04-14T23:21:03.476 -989.5207334110 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;-1.1816,-2.7738,-1.5644;-2.5556,-2.7577,-1.8124;1.7046,-2.2195,-.9302;3.8141,-1.971,-1.3268;.736,-2.4981,.0472;-3.4735,-2.4934,-.8799;3.0548,-2.2164,-.5767;-1.3965,-1.9766,1.7299;-3.0334,-2.236,.3551;1.2066,-2.7664,1.3428;.516,-3.0161,2.1501;-1.6831,-2.2304,.7087;2.5805,-2.7415,1.5908;-2.9293,-2.9743,-2.8203;-.7128,-2.5026,-.2687;-3.7942,-1.9957,1.1053;3.4966,-2.4712,.6583;-.4895,-3.0189,-2.3717;2.9556,-2.9558,2.5987;1.4163,-1.9672,-1.9514; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26823 -0.26040 -0.26033 -0.26021 -0.25991 -0.07023 -0.06792 -0.03293 -0.03261 -0.02175 -7.2989 -7.0860 -7.0841 -7.0807 -7.0724 -1.9112 -1.8482 -0.8961 -0.8874 -0.5919 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 0.743400 -0.739277 0.004123 -24.765593 24.765634 0.000041 -17.197101 17.197089 -0.000012 0.0105 -108.090070 34.053649 3349.298125 -3477.860251 -128.562127 3448.265530 -3554.617588 -106.352058 817.630573 -906.986598 -89.356025 -2.424867 2.353703 -0.071164 -0.298831 0.297286 -0.001545 80.646529 -80.658617 -0.012088 a 1-82