17-Sep-2025 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 47 47 95 96 287 (6D, 7F) 6-31G 135 135 C1[X(C25H20NP)] C1[X(C25H20NP)] 345.2479609999998 1 2 AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2/rA:47nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;/rC:2.6611,-.9685,-.6143;2.5552,-2.3422,-.3713;3.9218,-.3589,-.5266;3.685,-3.0885,-.0294;1.5795,-2.8256,-.4468;5.0475,-1.1044,-.1832;4.0264,.7133,-.7202;4.9322,-2.4735,.0678;3.5861,-4.1598,.1634;6.0211,-.6135,-.1108;5.8149,-3.0586,.3368;1.274,1.3991,.0954;1.346,1.121,1.4679;1.1803,2.7281,-.3287;1.3118,2.1565,2.3981;1.4221,.0854,1.8113;1.1488,3.7671,.6038;1.1166,2.9542,-1.3965;1.2113,3.4819,1.9664;1.3638,1.931,3.466;1.0697,4.8018,.262;1.1827,4.2938,2.6972;1.2324,.0533,-1.1664;-.0525,-.9633,-.6474;-1.2588,-.6148,-.4089;-1.7473,.7992,-.5253;-2.1056,1.5224,.6179;-1.794,1.4195,-1.7781;-2.4768,2.8609,.5105;-2.0744,1.0391,1.5974;-2.1846,2.7538,-1.8846;-1.5198,.8561,-2.6736;-2.5173,3.4787,-.7405;-2.7349,3.4253,1.4094;-2.2237,3.2303,-2.8668;-2.8117,4.5275,-.8232;-2.2426,-1.6563,.0149;-3.6224,-1.4131,-.0323;-1.7893,-2.9075,.4602;-4.5287,-2.402,.3494;-3.9951,-.4471,-.379;-2.6938,-3.8909,.8465;-.7147,-3.093,.5074;-4.0675,-3.6413,.7909;-5.6013,-2.2008,.3012;-2.3272,-4.8582,1.1979;-4.7776,-4.4138,1.0955; /local/share/g16/g16 /local/share/g16/l1.exe "/local/scratch/saielli/g16run11201/Gau-11279.inp" -scrdir="/local/scratch/saielli/g16run11201/" nprocshared=4 chk=Chandu_1a_radical_cation_scan.chk # opt=modredundant uwb97xd/6-31g geom=connectivity 1/18=120,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a_radical_cation_scan_conformation The following ModRedundant input section has been read: D 1 23 24 25 S 72 5.0000 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 25 25 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 26 37 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 1.399 1.4031 1.8412 1.3965 1.0916 1.3932 1.0945 1.394 1.0929 1.3966 1.0927 1.0926 1.4023 1.3982 1.8453 1.3924 1.0936 1.3964 1.0933 1.3975 1.0927 1.3936 1.0925 1.0927 1.7187 1.2781 1.5005 1.494 1.3994 1.3988 1.3932 1.0927 1.3944 1.0929 1.3959 1.0924 1.3946 1.0924 1.0925 1.4019 1.4033 1.3947 1.0919 1.3909 1.0915 1.394 1.0924 1.3973 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 23 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 24 24 25 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 118.9336 122.563 118.348 120.3999 119.3759 120.2236 120.5916 120.0265 119.3798 120.3349 119.5967 120.0683 120.1391 119.7261 120.1348 119.5942 120.2434 120.1622 119.2607 121.7248 118.9696 120.3412 119.9096 119.7476 120.4142 119.7792 119.8007 120.0459 119.881 120.073 119.9764 119.8257 120.1971 119.9588 119.9941 120.0472 100.4961 99.2843 103.9902 126.9187 123.3523 118.9646 117.6824 120.464 119.8828 119.6012 120.1157 119.7645 120.1091 120.1397 119.7968 120.0632 120.1379 119.7344 120.1276 120.1029 119.7395 120.1568 119.8838 120.0395 120.0766 121.1683 119.9282 118.9016 120.4864 120.0109 119.5 120.5636 118.8935 120.5404 120.1381 119.6953 120.1666 120.1295 119.8113 120.0586 119.7792 120.126 120.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 23 23 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 25 25 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 4 5 4 5 6 7 6 7 12 24 12 24 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 25 26 37 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 0.8544 -179.4247 176.2467 -4.0324 -0.9665 179.5632 -176.5543 3.9754 127.1952 20.9697 -57.3868 -163.6124 -0.2792 179.641 -179.9977 -0.0775 0.5003 -179.4873 179.9739 -0.0136 -0.1999 179.9107 179.8803 -0.0091 0.0896 179.9791 -179.9229 -0.0334 0.5967 -179.8499 -176.9413 2.612 -0.4613 -179.5692 177.1452 -1.9628 -49.8583 52.5721 132.5967 -124.973 -0.2841 179.7171 -179.8382 0.163 0.0132 -179.6529 179.121 -0.5452 -0.1698 179.8857 179.8289 -0.1156 0.3049 -179.7506 179.9698 -0.0857 157.8588 54.5053 -1.3079 179.0058 -110.8539 66.5135 68.8362 -113.7963 -163.9269 15.5777 16.3689 -164.1264 175.9108 -2.8967 -1.464 179.7285 -176.8547 2.9275 0.5356 -179.6823 1.2191 -178.7064 -179.9776 0.0969 0.6405 -179.681 -179.141 0.5374 -0.0383 179.8109 179.8869 -0.2639 -0.8914 179.2595 179.4315 -0.4176 179.1181 -0.2825 -0.3916 -179.7922 -179.4228 1.1534 0.093 -179.3307 0.4296 -179.5932 179.8333 -0.1895 0.1685 -179.568 179.5827 -0.1538 -0.1638 179.6402 179.8591 -0.3369 -0.1339 -179.9379 179.6019 -0.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 287 A 287 A 698 287 2438.6616085385 47 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 255 on scan point 33 out of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 5 6 7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.46343191 0.38062173 0.36847402 0.29464359 0.04568445 0.00045145 0.00000006 0.16531781 0.16538807 0.16545995 0.16550736 0.16545195 0.16532795 0.16506277 0.16462221 0.16402452 0.16322606 0.16219431 0.16092789 0.15937109 0.15751303 0.15524961 0.14493596 0.05823270 0.02042727 0.00698820 0.00238396 0.00081313 0.00027735 0.00009461 0.00003227 0.00001101 0.00000375 0.00000128 0.00000044 0.08908417 0.05606782 0.02918170 0.01062829 0.00009373 0.00000002 0.00000000 0.12558993 0.11788638 0.11059771 0.10381040 0.09762900 0.09217408 0.08758064 0.08398870 0.08152843 0.08030110 0.08035940 0.08169555 0.08424157 0.08788234 0.09247266 0.09753377 0.09959214 0.10031117 0.10055661 0.10064027 0.10066880 0.10067853 0.10068185 0.10068298 0.10068336 0.10068350 0.10068354 0.10068356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.33191 2.89293 4.61863 3.44890 2.24591 3.45579 2.58735 2.88734 2.58158 3.32286 2.24001 2.68285 2.64876 2.70728 3.61118 2.70320 2.09776 2.69794 2.05813 2.70061 2.05393 2.64938 2.09665 2.09708 3.23786 2.46028 3.19456 3.04203 2.81298 2.94255 3.02116 2.27202 3.01375 2.17281 2.92439 2.17055 2.79777 2.26964 2.35049 2.72740 3.05381 2.86953 2.35506 2.86127 2.11004 3.03459 2.10531 2.71519 2.35419 2.22972 1.98720 2.29038 2.00527 2.26496 1.97966 2.03856 2.02137 1.98489 2.27690 2.03800 2.27471 1.97047 2.28035 2.03058 1.97224 1.97445 2.03230 2.27644 2.10232 2.09267 2.08819 2.06567 2.09734 2.12017 2.10575 2.09573 2.08169 2.12233 2.07536 2.08550 2.08284 2.11405 2.08624 2.08732 2.11613 2.07970 1.19921 1.65909 1.80085 3.12534 2.10908 1.93728 2.23683 2.09648 2.16704 2.01906 2.08876 2.02859 2.16550 2.17069 2.01680 2.09548 2.16971 2.08840 2.02507 2.08973 2.16828 2.02516 2.02830 2.16649 2.08840 1.99917 2.18701 2.09599 1.98717 2.10101 2.19475 2.19302 2.09221 1.99752 2.19725 1.98863 2.09730 1.99218 2.19180 2.09920 2.10061 2.19226 1.99031 -0.00168 3.13811 -3.11366 0.02613 -0.00532 3.12967 3.11172 -0.03647 1.15418 -0.62942 -1.95756 2.54203 0.00792 -3.13894 -3.13182 0.00451 0.00843 -3.13973 -3.12523 0.00980 -0.00495 3.13978 3.14100 0.00255 -0.00225 3.13565 -3.13745 0.00045 0.01105 -3.13374 -3.13286 0.00553 -0.01955 3.11742 3.12435 -0.02186 0.30636 1.88310 -2.83753 -1.26080 0.00208 -3.13934 -3.13627 0.00549 0.01443 -3.13870 -3.12258 0.00747 -0.00701 -3.13957 3.13441 0.00185 -0.00133 3.13142 -3.13157 0.00118 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0.93894 0.94466 0.96347 0.97004 0.97423 0.98476 0.98618 0.99419 0.99493 1.01148 1.02010 1.03609 1.03794 1.05472 1.07073 1.07905 1.08436 1.09521 1.10726 1.11874 1.12899 1.14301 1.14517 1.15864 1.16092 1.17183 1.18667 1.18791 1.20201 1.21001 1.21092 1.21664 1.22183 1.24621 1.25809 1.29144 1.30692 1.33007 1.38532 1.38998 1.40893 1.41324 1.44429 1.46037 1.47729 1.48760 1.50282 1.53079 1.69328 1.84705 1.88007 1.90931 1.91997 2-A. 0.6495 -0.5397 -0.5356 0.6102 0.7902 -0.0561 0.4535 -0.2904 0.8426 -0.0925 -0.0464 0.139 -12.418 -6.228 18.646 -4.431 -2.222 6.653 -4.142 -2.077 6.22 1 C 13 0.9893 0.135 0.0546 -0.0879 0.8527 -0.5149 -0.116 0.5046 0.8555 -0.032 -0.028 0.06 -4.296 -3.757 8.053 -1.533 -1.341 2.873 -1.433 -1.253 2.686 2 C 13 -0.1498 0.9598 -0.2375 0.9391 0.2133 0.2693 -0.3092 0.1826 0.9333 -0.043 -0.0376 0.0806 -5.769 -5.05 10.819 -2.058 -1.802 3.86 -1.924 -1.684 3.609 3 C 13 -0.0175 0.0269 0.9995 0.6322 0.7747 -0.0098 0.7746 -0.6317 0.0306 -0.029 0.0103 0.0187 -3.891 1.388 2.503 -1.388 0.495 0.893 -1.298 0.463 0.835 4 C 13 0.1178 0.0517 0.9917 -0.6053 0.7954 0.0305 0.7872 0.6039 -0.125 -0.0058 0.0016 0.0042 -3.083 0.857 2.226 -1.1 0.306 0.794 -1.028 0.286 0.742 5 H 1 -0.103 0.1584 0.982 0.5743 0.8155 -0.0713 0.8121 -0.5566 0.1749 -0.0417 0.017 0.0247 -5.591 2.278 3.313 -1.995 0.813 1.182 -1.865 0.76 1.105 6 C 13 -0.4377 0.3587 0.8244 0.7584 -0.3452 0.5529 0.4829 0.8673 -0.1209 -0.0046 -0.0019 0.0065 -2.453 -1.021 3.474 -0.875 -0.364 1.24 -0.818 -0.341 1.159 7 H 1 0.5291 0.8472 -0.0479 0.828 -0.503 0.2477 -0.1858 0.1707 0.9676 -0.0575 -0.0507 0.1082 -7.71 -6.805 14.515 -2.751 -2.428 5.179 -2.572 -2.27 4.842 8 C 13 -0.0446 0.3448 0.9376 0.075 0.9371 -0.341 0.9962 -0.0551 0.0676 -0.0021 6.0E-4 0.0015 -1.138 0.329 0.809 -0.406 0.117 0.289 -0.38 0.11 0.27 9 H 1 -0.2413 0.1086 0.9644 0.7786 0.6148 0.1256 -0.5792 0.7812 -0.2329 -0.0019 -3.0E-4 0.0023 -1.033 -0.18 1.213 -0.369 -0.064 0.433 -0.345 -0.06 0.405 10 H 1 0.545 0.837 -0.0487 -0.1384 0.1471 0.9794 0.8269 -0.5271 0.196 -0.008 -0.0019 0.0099 -4.278 -1.027 5.306 -1.527 -0.367 1.893 -1.427 -0.343 1.77 11 H 1 0.5544 0.7888 -0.2653 0.7716 -0.3678 0.519 -0.3118 0.4924 0.8126 -0.0288 -0.0271 0.0559 -3.86 -3.638 7.498 -1.377 -1.298 2.675 -1.288 -1.213 2.501 12 C 13 0.8957 0.2186 -0.3872 -0.2045 0.9758 0.0776 0.3947 0.0097 0.9187 -0.0143 -0.0122 0.0265 -1.914 -1.639 3.553 -0.683 -0.585 1.268 -0.638 -0.547 1.185 13 C 13 0.767 -0.1863 0.6141 -0.62 -0.4621 0.6341 -0.1656 0.867 0.4699 -0.0045 -0.002 0.0065 -0.603 -0.274 0.877 -0.215 -0.098 0.313 -0.201 -0.091 0.292 14 C 13 0.9871 -0.0217 -0.1587 -0.0749 0.8132 -0.5771 0.1416 0.5816 0.8011 -0.0057 -0.0033 0.009 -0.764 -0.441 1.205 -0.273 -0.157 0.43 -0.255 -0.147 0.402 15 C 13 0.9844 0.044 -0.1705 -0.0482 0.9986 -0.0205 0.1693 0.0284 0.9851 -0.0031 -0.0011 0.0042 -1.643 -0.595 2.239 -0.586 -0.212 0.799 -0.548 -0.199 0.747 16 H 1 0.9881 0.0917 -0.1231 0.1457 -0.3069 0.9405 -0.0484 0.9473 0.3166 -0.002 -6.0E-4 0.0026 -0.273 -0.077 0.349 -0.097 -0.027 0.125 -0.091 -0.026 0.117 17 C 13 0.9365 0.0577 -0.346 0.3483 -0.0372 0.9366 -0.0412 0.9976 0.055 -0.004 -0.0033 0.0073 -2.139 -1.782 3.92 -0.763 -0.636 1.399 -0.713 -0.594 1.308 18 H 1 0.1819 -0.5961 0.7821 -0.3726 0.6942 0.6158 0.91 0.4034 0.0959 -0.0028 3.0E-4 0.0025 -0.38 0.044 0.336 -0.136 0.016 0.12 -0.127 0.015 0.112 19 C 13 0.9867 -0.1625 0.0089 0.1546 0.9195 -0.3613 0.0505 0.3579 0.9324 -0.0011 -7.0E-4 0.0018 -0.601 -0.355 0.956 -0.215 -0.127 0.341 -0.201 -0.118 0.319 20 H 1 0.9929 -0.0245 0.1167 -0.1188 -0.2858 0.9509 -0.01 0.958 0.2866 -8.0E-4 -8.0E-4 0.0016 -0.43 -0.409 0.839 -0.153 -0.146 0.299 -0.143 -0.136 0.28 21 H 1 -0.0535 -0.6143 0.7873 0.9964 -0.0847 0.0016 0.0657 0.7845 0.6166 -8.0E-4 -6.0E-4 0.0015 -0.438 -0.346 0.784 -0.156 -0.123 0.28 -0.146 -0.115 0.261 22 H 1 0.9642 0.2388 0.1156 -0.263 0.9168 0.3005 -0.0342 -0.3201 0.9468 -0.7409 -0.6555 1.3964 -160.18 -141.7 301.88 -57.156 -50.562 107.718 -53.43 -47.266 100.696 23 P 31 0.439 0.6167 0.6534 0.8984 -0.2889 -0.3309 -0.0153 0.7323 -0.6808 -0.2708 -0.2346 0.5054 -10.443 -9.049 19.493 -3.726 -3.229 6.955 -3.484 -3.019 6.502 24 N 14 -0.0051 0.7794 -0.6266 0.9813 -0.1166 -0.153 0.1923 0.6156 0.7642 -0.0452 -0.0094 0.0545 -6.064 -1.256 7.319 -2.164 -0.448 2.612 -2.023 -0.419 2.441 25 C 13 0.091 -0.1802 0.9794 0.9562 -0.2591 -0.1365 0.2784 0.9489 0.1488 -0.0208 -0.0124 0.0332 -2.794 -1.66 4.454 -0.997 -0.592 1.589 -0.932 -0.554 1.486 26 C 13 0.7311 0.5949 0.3339 0.1446 -0.6135 0.7763 0.6667 -0.5193 -0.5346 -0.0083 -0.0056 0.0139 -1.109 -0.753 1.862 -0.396 -0.269 0.664 -0.37 -0.251 0.621 27 C 13 0.1709 0.5144 0.8404 -0.0016 0.8531 -0.5218 0.9853 -0.0878 -0.1466 -0.007 -0.004 0.011 -0.942 -0.54 1.482 -0.336 -0.193 0.529 -0.314 -0.18 0.494 28 C 13 0.6705 0.7328 0.1154 -5.0E-4 -0.1551 0.9879 0.7419 -0.6625 -0.1036 -0.0042 -0.0024 0.0066 -0.561 -0.324 0.885 -0.2 -0.116 0.316 -0.187 -0.108 0.295 29 C 13 0.8308 0.115 0.5445 0.0994 0.932 -0.3485 -0.5476 0.3437 0.7629 -0.0017 -0.0013 0.0031 -0.916 -0.713 1.629 -0.327 -0.255 0.581 -0.305 -0.238 0.543 30 H 1 0.8955 0.4403 0.0654 -0.111 0.0785 0.9907 -0.431 0.8944 -0.1192 -0.0031 -3.0E-4 0.0033 -0.411 -0.036 0.446 -0.147 -0.013 0.159 -0.137 -0.012 0.149 31 C 13 0.1603 0.9519 0.2611 -0.5573 -0.131 0.8199 0.8147 -0.2769 0.5095 -0.003 -0.002 0.005 -1.591 -1.067 2.658 -0.568 -0.381 0.948 -0.531 -0.356 0.887 32 H 1 -0.2098 -0.1509 0.966 -0.2934 0.9522 0.085 0.9327 0.2656 0.2441 -0.0033 -8.0E-4 0.0042 -0.449 -0.109 0.558 -0.16 -0.039 0.199 -0.15 -0.036 0.186 33 C 13 0.6216 0.7161 -0.3175 0.5928 -0.1651 0.7883 -0.5121 0.6782 0.5271 -9.0E-4 -5.0E-4 0.0014 -0.455 -0.267 0.722 -0.162 -0.095 0.258 -0.152 -0.089 0.241 34 H 1 0.3171 0.6037 0.7315 0.7219 0.3465 -0.5989 -0.615 0.718 -0.3259 -0.001 -9.0E-4 0.0018 -0.527 -0.457 0.984 -0.188 -0.163 0.351 -0.176 -0.152 0.328 35 H 1 0.0639 0.0986 0.9931 0.8305 0.5464 -0.1077 -0.5533 0.8317 -0.047 -9.0E-4 -6.0E-4 0.0015 -0.464 -0.329 0.793 -0.166 -0.117 0.283 -0.155 -0.11 0.265 36 H 1 -0.3 -0.1769 0.9374 0.7148 -0.6924 0.0981 0.6316 0.6995 0.3342 -0.0282 -0.0166 0.0448 -3.786 -2.225 6.011 -1.351 -0.794 2.145 -1.263 -0.742 2.005 37 C 13 0.0415 0.9271 -0.3725 0.9545 0.0734 0.289 -0.2953 0.3676 0.8819 -0.0146 -0.0114 0.026 -1.961 -1.527 3.488 -0.7 -0.545 1.245 -0.654 -0.509 1.163 38 C 13 -0.568 0.8229 -0.0155 0.7751 0.5285 -0.3463 0.2767 0.2087 0.938 -0.0135 -0.0094 0.0228 -1.809 -1.255 3.064 -0.645 -0.448 1.093 -0.603 -0.419 1.022 39 C 13 0.122 0.402 0.9075 -0.6042 0.7555 -0.2534 0.7875 0.5174 -0.335 -0.0138 0.0052 0.0086 -1.855 0.698 1.157 -0.662 0.249 0.413 -0.619 0.233 0.386 40 C 13 0.1666 0.451 0.8768 0.5835 0.6718 -0.4564 0.7949 -0.5876 0.1512 -0.0021 -4.0E-4 0.0025 -1.126 -0.191 1.317 -0.402 -0.068 0.47 -0.376 -0.064 0.439 41 H 1 0.0162 0.3671 0.93 -0.6704 0.6941 -0.2622 0.7418 0.6193 -0.2574 -0.0125 0.0049 0.0077 -1.68 0.653 1.027 -0.599 0.233 0.367 -0.56 0.218 0.343 42 C 13 0.2431 0.371 0.8963 0.8301 -0.5576 0.0057 0.5019 0.7426 -0.4435 -0.0048 -1.0E-4 0.0049 -2.576 -0.038 2.613 -0.919 -0.013 0.933 -0.859 -0.013 0.872 43 H 1 0.6876 -0.6815 0.2507 0.7258 0.6548 -0.2108 -0.0205 0.3269 0.9449 -0.0202 -0.0169 0.0371 -2.708 -2.271 4.979 -0.966 -0.81 1.777 -0.903 -0.758 1.661 44 C 13 -0.0257 0.4368 0.8992 0.7449 -0.5915 0.3086 0.6666 0.6778 -0.3102 -9.0E-4 1.0E-4 8.0E-4 -0.472 0.054 0.418 -0.168 0.019 0.149 -0.157 0.018 0.139 45 H 1 0.1251 0.2632 0.9566 -0.6579 0.7437 -0.1185 0.7426 0.6145 -0.2662 -0.001 -4.0E-4 0.0014 -0.556 -0.2 0.756 -0.198 -0.071 0.27 -0.185 -0.067 0.252 46 H 1 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5338 0.3905 0.4774 1.6532 -103.2526 -108.2653 -146.9161 -3.9938 -0.8236 -5.1433 16.2254 11.2127 -27.4381 -3.9938 -0.8236 -5.1433 68.2838 3.3594 8.7996 -25.0407 -102.5299 16.2835 -3.9960 43.5224 37.8697 15.8972 -5526.2093 -4327.7572 -1045.5107 -66.8748 -45.2923 -34.3454 -98.4406 63.8004 31.6008 -1563.0672 -1420.1769 -987.1011 -119.6020 -20.7935 2.9621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)