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;-1.1822,-2.6273,-1.5515;-2.5562,-2.6112,-1.7995;1.704,-2.073,-.9173;3.8135,-1.8245,-1.3139;.7355,-2.3516,.0601;-3.4741,-2.3469,-.867;3.0543,-2.0699,-.5638;-1.3971,-1.8301,1.7428;-3.034,-2.0895,.3681;1.2061,-2.6199,1.3557;.5155,-2.8696,2.163;-1.6837,-2.084,.7216;2.5799,-2.595,1.6037;-2.9299,-2.8278,-2.8074;-.7134,-2.3562,-.2558;-3.7947,-1.8493,1.1182;3.4961,-2.3247,.6712;-.49,-2.8725,-2.3588;2.955,-2.8094,2.6116;1.4158,-1.8207,-1.9385; 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) 0.00400532 -0.01259672 -0.09266823 0.00400561 -0.01259624 -0.09266773 calculation 2024-04-14T23:21:17.411 -989.5218672581 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;-1.1822,-2.6273,-1.5515;-2.5562,-2.6112,-1.7995;1.704,-2.073,-.9173;3.8135,-1.8245,-1.3139;.7355,-2.3516,.0601;-3.4741,-2.3469,-.867;3.0543,-2.0699,-.5638;-1.3971,-1.8301,1.7428;-3.034,-2.0895,.3681;1.2061,-2.6199,1.3557;.5155,-2.8696,2.163;-1.6837,-2.084,.7216;2.5799,-2.595,1.6037;-2.9299,-2.8278,-2.8074;-.7134,-2.3562,-.2558;-3.7947,-1.8493,1.1182;3.4961,-2.3247,.6712;-.49,-2.8725,-2.3588;2.955,-2.8094,2.6116;1.4158,-1.8207,-1.9385; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26795 -0.26042 -0.26032 -0.26025 -0.25985 -0.07043 -0.06775 -0.03304 -0.03255 -0.02194 -7.2914 -7.0864 -7.0837 -7.0819 -7.0710 -1.9166 -1.8435 -0.8990 -0.8858 -0.5971 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 0.656920 -0.653005 0.003915 -2.065783 2.065823 0.000040 -15.197508 15.197499 -0.000010 0.0100 -108.084256 33.995265 3349.294428 -3477.817396 -128.522968 3240.818856 -3347.164039 -106.345183 816.842151 -906.226767 -89.384616 -1.544586 1.474150 -0.070436 -0.239048 0.237576 -0.001472 67.034526 -67.045473 -0.010947 a 1-82