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;-1.1828,-2.4808,-1.5386;-2.5567,-2.4647,-1.7866;1.7034,-1.9265,-.9044;3.813,-1.678,-1.301;.7349,-2.2051,.073;-3.4746,-2.2005,-.8541;3.0537,-1.9234,-.5509;-1.3976,-1.6836,1.7557;-3.0345,-1.943,.381;1.2055,-2.4734,1.3686;.5149,-2.7231,2.1759;-1.6842,-1.9375,.7345;2.5793,-2.4485,1.6166;-2.9305,-2.6813,-2.7945;-.7139,-2.2097,-.2429;-3.7953,-1.7028,1.1311;3.4955,-2.1782,.6841;-.4906,-2.726,-2.3459;2.9545,-2.6629,2.6245;1.4152,-1.6742,-1.9256; 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) 0.00347801 0.12581675 -0.08047559 0.00347830 0.12581723 -0.08047510 calculation 2024-04-14T23:21:31.089 -989.5231565422 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;-1.1828,-2.4808,-1.5386;-2.5567,-2.4647,-1.7866;1.7034,-1.9265,-.9044;3.813,-1.678,-1.301;.7349,-2.2051,.073;-3.4746,-2.2005,-.8541;3.0537,-1.9234,-.5509;-1.3976,-1.6836,1.7557;-3.0345,-1.943,.381;1.2055,-2.4734,1.3686;.5149,-2.7231,2.1759;-1.6842,-1.9375,.7345;2.5793,-2.4485,1.6166;-2.9305,-2.6813,-2.7945;-.7139,-2.2097,-.2429;-3.7953,-1.7028,1.1311;3.4955,-2.1782,.6841;-.4906,-2.726,-2.3459;2.9545,-2.6629,2.6245;1.4152,-1.6742,-1.9256; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26760 -0.26044 -0.26031 -0.26030 -0.25979 -0.07066 -0.06757 -0.03315 -0.03249 -0.02217 -7.2819 -7.0871 -7.0835 -7.0831 -7.0693 -1.9229 -1.8386 -0.9022 -0.8842 -0.6033 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 0.570441 -0.566874 0.003566 20.634026 -20.633995 0.000031 -13.197916 13.197915 -0.000001 0.0091 -108.078240 33.933038 3349.290914 -3477.772266 -128.481351 3045.940021 -3152.278194 -106.338173 816.151251 -905.566446 -89.415195 -0.712191 0.642182 -0.070009 -0.183483 0.182093 -0.001389 54.529606 -54.539564 -0.009958 a 1-82