Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 87 88 450 (5D, 7F) def2SVP 129 129 C1[X(C19H20BN4O)] C1[X(C19H20BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 311.0404999999999 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.5894,0,-.0004;3.8119,0,-.0008;-.4208,0,.0002;-2.6475,1.1714,.0003;-2.6474,-1.1714,-.0003;-4.0273,1.1919,0;-2.0339,2.0761,.0006;-4.0272,-1.192,-.0006;-2.0337,-2.076,-.0004;-4.7518,-.0001,-.0004;-4.5283,2.1608,.0002;-4.5281,-2.161,-.0009;-5.843,-.0001,-.0006;-1.933,.0001,.0001;1.829,-1.2725,0;1.829,1.2726,-.0002;.4095,1.332,.0002;.4095,-1.332,.0001;2.5804,2.4541,-.0004;1.9353,3.6772,0;.5366,3.6622,.0005;-.1841,2.556,.0006;3.6688,2.3675,-.0008;2.4846,4.6199,-.0001;-.0229,4.6052,.0009;.5367,-3.6622,.0004;1.9354,-3.6772,.0004;2.5804,-2.454,.0002;-.184,-2.556,.0003;3.6689,-2.3674,.0001;-.0227,-4.6052,.0005;2.4847,-4.6198,.0006;-.2743,-.0905,4.7865;-1.3476,-.9941,4.3477;-1.1466,-1.9842,4.7002;-2.2822,-.657,4.7448;-1.3951,-.9989,3.2788;-.5504,1.2697,4.3023;-1.4851,1.6068,4.6993;.2308,1.9274,4.6216;-.5979,1.265,3.2333;1.0098,-.5536,4.241;1.791,.1041,4.5604;1.2107,-1.5437,4.5935;.9623,-.5584,3.1721; /usr/local/CompChem/Gaussian/g16/g16 Output=17_adduct_TMA.log chk=17_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 R51 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 42 42 42 2 15 16 14 17 18 6 7 14 8 9 14 10 11 10 12 13 37 18 28 45 17 19 22 41 29 45 20 23 21 24 22 25 27 29 31 28 32 30 34 38 42 35 36 37 39 40 41 43 44 45 1.2225 1.4824 1.4824 1.5122 1.5696 1.5696 1.38 1.0931 1.3721 1.38 1.0931 1.3721 1.3949 1.0908 1.3949 1.0908 1.0912 3.4695 1.4207 1.4002 3.365 1.4207 1.4002 1.3603 3.3871 1.3603 3.3114 1.3828 1.0919 1.3987 1.091 1.3203 1.0965 1.3987 1.3202 1.0965 1.3828 1.091 1.0919 1.47 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 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 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 15 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 3 4 4 5 1 1 1 18 28 1 1 17 3 3 3 16 16 22 3 3 3 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 14 33 33 33 39 39 40 17 33 33 33 43 43 44 15 18 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 37 38 38 38 38 38 38 41 42 42 42 42 42 42 45 45 15 16 16 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 37 5 37 37 18 28 45 28 45 17 19 19 16 22 41 22 41 41 15 29 45 29 45 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 42 42 35 36 37 36 37 37 34 39 40 41 40 41 41 38 43 44 45 44 45 45 42 42 120.8596 120.8596 118.2808 121.9355 121.9403 116.1242 123.298 122.2326 114.4695 123.2944 122.2331 114.4725 120.4382 118.1928 121.369 120.4375 118.1929 121.3696 117.4158 121.2916 121.2926 121.3838 121.3733 81.0756 117.2429 109.0499 80.5137 123.2608 116.6839 87.1453 120.0554 108.4938 123.257 116.687 120.056 119.5403 122.19 79.972 118.2698 107.2555 83.5552 119.537 122.1929 83.6841 118.2701 106.4372 119.7376 117.9059 122.3565 117.1916 121.9605 120.8479 123.7016 120.0643 116.2341 121.0434 123.7014 120.0644 116.2342 117.1916 120.847 121.9614 119.7381 117.9032 122.3587 121.0435 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 161.748 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 160.1005 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 158.627 164.8803 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|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 2 2 16 16 16 2 2 15 15 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 5 5 12 12 3 4 5 1 1 28 28 1 1 18 18 45 45 1 28 1 1 1 19 19 19 1 1 17 17 3 16 41 3 16 22 3 15 45 3 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 38 33 35 36 33 39 40 33 33 43 43 44 44 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 38 38 38 42 42 42 42 42 42 15 15 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 37 37 37 18 18 18 18 28 28 28 28 28 28 45 45 17 17 17 17 17 17 19 19 19 19 22 22 22 41 41 41 29 29 29 45 45 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 37 37 37 41 41 41 45 45 45 45 45 45 18 28 45 18 28 45 17 19 17 19 4 5 37 4 5 37 16 22 41 16 22 41 15 29 45 15 29 45 10 11 10 11 3 5 37 3 5 37 10 12 10 12 3 4 37 3 4 37 8 13 8 13 6 13 6 13 34 34 34 3 29 3 29 27 30 27 30 27 30 42 42 3 22 41 3 22 41 20 23 20 23 21 21 21 38 38 38 26 26 26 42 42 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 41 39 40 41 43 44 45 43 44 45 14 14 14 17 17 17 15 18 15 18 15 18 -179.9827 0.0119 109.3043 0.0215 -179.984 -70.6916 179.9985 -0.0058 -0.0056 179.99 -0.0145 179.9815 -106.9454 179.9925 -0.0115 73.0615 -179.9749 0.0233 75.7821 0.0185 -179.9833 -104.2244 179.9895 -0.0146 -105.4845 -0.0039 179.992 74.5221 179.9998 -0.0005 0.0013 -179.999 179.9939 -0.0022 -88.9521 -0.0047 179.9992 91.0493 179.9929 -0.0067 0.0004 -179.9992 -179.9948 0.0013 106.6301 0.0121 -179.9918 -73.3631 0.0005 179.9996 -179.9992 -0.0001 -0.0013 179.9996 179.9983 -0.0008 109.414 -10.8158 -126.493 -0.016 179.9879 179.9896 -0.0064 -179.9928 0.0063 0.002 -179.999 83.7306 -96.2704 -93.1606 24.0609 -0.014 179.9877 88.0632 179.9905 -0.0078 -91.9324 -179.9905 0.0075 0.0053 -179.9967 -179.9941 0.0041 106.157 124.7415 6.7491 -110.8973 -179.9898 0.0061 -87.1124 119.0499 -2.7 0.0008 179.9996 -179.9971 0.0017 -0.0047 179.9945 179.9965 -0.0043 0.0022 -179.997 -0.0033 179.9982 179.995 -0.0035 -0.0013 -179.9996 0.0028 -179.9962 -179.9988 0.0023 179.9999 -60.0001 59.9999 59.9998 179.9999 -60.0001 60.0 180.0 -60.0 180.0 -60.0 60.0 180.0 -60.0 60.0 60.0 -180.0 -60.0 -70.561 169.439 49.439 -83.4651 156.5349 36.5348 -164.6047 -80.9862 75.3953 159.0138 -44.6047 39.0137 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|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 0.10000e-02 0.10000e-05 F 475 A 450 A 765 475 2085.8218971765 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00071 0.00079 0.00100 0.00119 0.00169 0.00259 0.00411 0.00580 0.00588 0.00753 0.00820 0.01080 0.01544 0.01664 0.01835 0.01983 0.02095 0.02124 0.02136 0.02161 0.02167 0.02191 0.02200 0.02216 0.02226 0.02237 0.02258 0.02268 0.02276 0.02301 0.02322 0.02400 0.02437 0.02586 0.02672 0.02784 0.03018 0.03389 0.03540 0.04371 0.04450 0.05260 0.05827 0.06066 0.07464 0.08108 0.08174 0.09573 0.10632 0.11000 0.11449 0.11733 0.12044 0.13499 0.13618 0.14877 0.15984 0.15998 0.15999 0.16000 0.16001 0.16004 0.16009 0.16018 0.16037 0.16084 0.16326 0.18114 0.19230 0.19801 0.20452 0.21242 0.21945 0.22016 0.22086 0.22262 0.22326 0.22872 0.23668 0.25135 0.25539 0.27389 0.31743 0.32079 0.32723 0.33241 0.33504 0.34070 0.34073 0.34279 0.34416 0.34597 0.34612 0.34672 0.34696 0.34696 0.34726 0.34726 0.34884 0.35205 0.36145 0.36972 0.37212 0.37232 0.37241 0.37246 0.37271 0.37879 0.40414 0.41972 0.43155 0.43461 0.43834 0.44217 0.44452 0.46083 0.47006 0.47221 0.48568 0.49489 0.49701 0.50765 0.51171 0.52549 0.60107 0.60445 0.94314 1.01264 -6.18038898e-09 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 R51 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.31018 2.80092 2.80092 2.85824 2.96477 2.96477 2.60810 2.06551 2.59086 2.60808 2.06552 2.59089 2.63545 2.06110 2.63546 2.06110 2.06212 5.52135 2.68394 2.64578 5.67584 2.68387 2.64583 2.57023 5.48311 2.57016 5.77446 2.61317 2.06333 2.64294 2.06162 2.49527 2.07195 2.64288 2.49534 2.07195 2.61322 2.06162 2.06333 2.72715 2.72716 2.72899 2.08096 2.08106 2.10224 2.08107 2.08095 2.10222 2.08034 2.08035 2.10229 2.10957 2.10958 2.06403 2.12832 2.12839 2.02623 2.15131 2.13344 1.99843 2.15132 2.13343 1.99842 2.10128 2.06326 2.11865 2.10128 2.06327 2.11864 2.04990 2.11664 2.11664 2.11788 2.11791 1.29666 2.04700 2.12154 1.30349 2.15109 2.03669 1.31853 2.09539 2.05580 2.15111 2.03667 2.09539 2.08693 2.13185 1.29837 2.06431 2.10559 1.33332 2.08692 2.13187 1.32727 2.06430 2.08773 2.08996 2.05775 2.13547 2.04523 2.12873 2.10922 2.15877 2.09585 2.02856 2.11270 2.15876 2.09590 2.02853 2.04524 2.10925 2.12869 2.08997 2.05779 2.13543 2.11272 1.97112 1.96209 1.96219 1.92128 1.92231 1.98199 1.88049 1.87141 1.88291 2.43401 1.92228 1.92127 1.98203 1.88048 1.88292 1.87139 2.62101 1.92284 1.92283 1.97591 1.88181 1.87870 1.87863 2.70202 2.50200 -3.13911 0.00895 2.00141 0.00685 -3.12828 -1.13582 3.13910 -0.00895 -0.00686 3.12828 -0.00299 -3.11344 -2.05769 3.11375 0.00331 1.05905 3.10735 -0.01835 1.06989 -0.01077 -3.13646 -2.04823 -3.10736 0.01836 -2.01396 0.01076 3.13647 1.10415 -3.13863 0.00244 -0.00248 3.13858 -3.10267 0.00899 -1.52979 0.03392 -3.13760 1.60680 3.13881 -0.00227 0.00253 -3.13854 3.10264 -0.00902 2.05023 -0.03406 3.13746 -1.08647 -0.00421 3.13907 3.13793 -0.00198 0.00418 -3.13909 -3.13794 0.00197 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0.00034 0.00034 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00013 -0.00013 -0.00013 -0.00018 -0.00018 -0.00019 -0.00016 -0.00015 -0.00014 -0.00007 -0.00006 -0.00005 0.00024 0.00023 0.00027 0.00018 0.00016 0.00021 0.00017 0.00016 0.00016 0.00035 0.00037 0.00036 0.00028 -0.00037 0.00030 -0.00035 0.00032 -0.00033 2.31018 2.80092 2.80093 2.85822 2.96478 2.96478 2.60809 2.06551 2.59088 2.60808 2.06551 2.59089 2.63545 2.06110 2.63546 2.06110 2.06212 5.52097 2.68389 2.64579 5.67550 2.68387 2.64582 2.57021 5.48315 2.57018 5.77440 2.61318 2.06333 2.64292 2.06162 2.49529 2.07195 2.64289 2.49532 2.07195 2.61320 2.06162 2.06333 2.72716 2.72717 2.72899 2.08095 2.08106 2.10222 2.08106 2.08095 2.10222 2.08034 2.08035 2.10230 2.10957 2.10957 2.06403 2.12835 2.12837 2.02622 2.15130 2.13344 1.99843 2.15132 2.13344 1.99842 2.10128 2.06326 2.11865 2.10128 2.06326 2.11864 2.04989 2.11665 2.11664 2.11788 2.11792 1.29667 2.04699 2.12147 1.30354 2.15109 2.03669 1.31845 2.09539 2.05578 2.15111 2.03667 2.09539 2.08692 2.13186 1.29837 2.06430 2.10544 1.33345 2.08693 2.13185 1.32730 2.06431 2.08780 2.08996 2.05776 2.13546 2.04523 2.12872 2.10923 2.15876 2.09587 2.02855 2.11271 2.15876 2.09589 2.02854 2.04524 2.10925 2.12870 2.08997 2.05778 2.13543 2.11271 1.97114 1.96215 1.96218 1.92128 1.92230 1.98199 1.88049 1.87141 1.88291 2.43420 1.92229 1.92128 1.98201 1.88048 1.88291 1.87140 2.62112 1.92283 1.92283 1.97596 1.88181 1.87866 1.87864 2.70158 2.50159 -3.13906 0.00899 2.00140 0.00690 -3.12824 -1.13583 3.13901 -0.00902 -0.00695 3.12821 -0.00316 -3.11360 -2.05778 3.11356 0.00312 1.05894 3.10728 -0.01840 1.07000 -0.01081 -3.13649 -2.04809 -3.10732 0.01838 -2.01404 0.01076 3.13647 1.10405 -3.13872 0.00235 -0.00250 3.13857 -3.10265 0.00900 -1.52980 0.03400 -3.13753 1.60686 3.13874 -0.00233 0.00252 -3.13855 3.10264 -0.00901 2.05018 -0.03401 3.13752 -1.08648 -0.00420 3.13908 3.13793 -0.00197 0.00419 -3.13909 -3.13794 0.00197 2.00961 -0.04081 -2.01179 -0.00922 -3.13554 3.12570 -0.00061 3.13460 -0.00492 -0.00075 -3.14027 1.61475 -1.52477 -2.47706 -0.50725 0.00931 3.13561 1.55657 -3.12563 0.00066 -1.57837 -3.13464 0.00488 0.00073 3.14025 3.12413 -0.00175 2.05283 1.78582 -0.22955 -2.23728 -3.12419 0.00172 -1.52364 1.72459 -0.35763 -0.00104 3.13972 -3.14047 0.00028 -0.00003 3.14075 -3.14080 -0.00002 0.00148 -3.13933 0.00006 3.14082 -3.14072 0.00004 -0.00149 3.13933 0.00103 3.14045 -3.13972 -0.00030 -3.02707 -0.95597 1.15785 1.01309 3.08419 -1.08518 0.95623 3.02731 -1.15760 -3.08395 -1.01286 1.08541 -3.05496 -0.98094 1.12363 0.98052 3.05454 -1.12408 -1.05294 3.10398 1.08281 -0.79313 -2.92888 1.33314 -1.68402 -0.81676 2.46968 -2.94624 0.44544 1.31271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000818 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.671814e-09 Optimization completed. -- Stationary point found. 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 R51 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 42 42 42 2 15 16 14 17 18 6 7 14 8 9 14 10 11 10 12 13 37 18 28 45 17 19 22 41 29 45 20 23 21 24 22 25 27 29 31 28 32 30 34 38 42 35 36 37 39 40 41 43 44 45 1.2225 1.4822 1.4822 1.5125 1.5689 1.5689 1.3801 1.093 1.371 1.3801 1.093 1.371 1.3946 1.0907 1.3946 1.0907 1.0912 2.9218 1.4203 1.4001 3.0035 1.4202 1.4001 1.3601 2.9015 1.3601 3.0557 1.3828 1.0919 1.3986 1.091 1.3204 1.0964 1.3986 1.3205 1.0964 1.3829 1.091 1.0919 1.4431 1.4432 1.4441 1.1012 1.1012 1.1125 1.1013 1.1012 1.1124 1.1009 1.1009 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 15 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 3 4 4 5 1 1 1 18 28 1 1 17 3 3 3 16 16 22 3 3 3 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 14 33 33 33 39 39 40 17 33 33 33 43 43 44 15 18 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 37 38 38 38 38 38 38 41 42 42 42 42 42 42 45 45 15 16 16 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 37 5 37 37 18 28 45 28 45 17 19 19 16 22 41 22 41 41 15 29 45 29 45 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 42 42 35 36 37 36 37 37 34 39 40 41 40 41 41 38 43 44 45 44 45 45 42 42 120.8694 120.8698 118.2603 121.9438 121.9478 116.0942 123.2609 122.237 114.5014 123.2614 122.2367 114.5013 120.3943 118.216 121.3896 120.3944 118.2166 121.3889 117.4507 121.2748 121.2744 121.3457 121.3471 74.293 117.2844 121.5555 74.6844 123.2482 116.6939 75.5464 120.0568 117.7885 123.2493 116.6925 120.0572 119.5722 122.1458 74.391 118.276 120.6413 76.3936 119.5716 122.1469 76.0467 118.2754 119.618 119.746 117.9005 122.3534 117.1832 121.9674 120.8494 123.6884 120.0835 116.2281 121.0491 123.6878 120.0861 116.2261 117.1835 120.8514 121.9651 119.7464 117.9025 122.351 121.05 112.9371 112.4195 112.4254 110.081 110.1403 113.5595 107.7439 107.2237 107.8826 139.4583 110.1387 110.0806 113.5622 107.7436 107.8832 107.2226 150.1728 110.1709 110.1699 113.2113 107.82 107.6418 107.6378 154.8145 143.3541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2 2 2 16 16 16 2 2 15 15 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 5 5 12 12 3 4 5 1 1 28 28 1 1 18 18 45 45 1 28 1 1 1 19 19 19 1 1 17 17 3 16 41 3 16 22 3 15 45 3 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 38 33 35 36 33 39 40 33 33 43 43 44 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 38 38 38 42 42 42 42 42 15 15 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 37 37 37 18 18 18 18 28 28 28 28 28 28 45 45 17 17 17 17 17 17 19 19 19 19 22 22 22 41 41 41 29 29 29 45 45 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 37 37 37 41 41 41 45 45 45 45 45 18 28 45 18 28 45 17 19 17 19 4 5 37 4 5 37 16 22 41 16 22 41 15 29 45 15 29 45 10 11 10 11 3 5 37 3 5 37 10 12 10 12 3 4 37 3 4 37 8 13 8 13 6 13 6 13 34 34 34 3 29 3 29 27 30 27 30 27 30 42 42 3 22 41 3 22 41 20 23 20 23 21 21 21 38 38 38 26 26 26 42 42 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 41 39 40 41 43 44 45 43 44 45 14 14 14 17 17 17 15 18 15 18 15 -179.8578 0.5126 114.6721 0.3924 -179.2373 -65.0778 179.8572 -0.5127 -0.393 179.2372 -0.1713 -178.3867 -117.8969 178.4049 0.1895 60.6793 178.0379 -1.0514 61.3001 -0.6168 -179.7062 -117.3547 -178.0384 1.0517 -115.3914 0.6163 179.7064 63.2633 -179.8303 0.1395 -0.1423 179.8276 -177.7698 0.5153 -87.6506 1.9435 -179.7714 92.0628 179.8404 -0.1301 0.1452 -179.8254 177.7683 -0.5167 117.4698 -1.9516 179.7633 -62.2502 -0.2411 179.8552 179.79 -0.1137 0.2397 -179.8566 -179.7907 0.1129 115.1519 -2.3283 -115.2562 -0.5276 -179.6529 179.0901 -0.0352 179.5994 -0.2816 -0.0427 -179.9238 92.5122 -87.3689 -141.9035 -29.0392 0.5288 179.6532 89.1855 -179.0894 0.035 -90.4328 -179.5997 0.2811 0.043 179.9238 179.0029 -0.0977 117.6274 102.3406 -13.1321 -128.1636 -179.0038 0.0976 -87.3037 98.7923 -20.5105 -0.0587 179.8934 -179.934 0.0182 -0.0034 179.9488 -179.9561 -0.0039 0.0845 -179.8694 0.0031 179.9553 -179.9494 0.0028 -0.0841 179.87 0.0587 179.9343 -179.8929 -0.0174 -173.4312 -54.7656 66.3474 58.0559 176.7215 -62.1656 54.7969 173.4608 -66.3175 -176.6932 -58.0293 62.1924 -175.0501 -56.2168 64.3636 56.1695 175.0028 -64.4168 -60.339 177.8355 62.0315 -45.463 -167.8337 76.3629 -96.5034 -46.7757 141.4854 -168.7869 25.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0329712989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.5894,0,-.0004;3.8119,0,-.0008;-.4208,0,.0002;-2.6475,1.1714,.0003;-2.6474,-1.1714,-.0003;-4.0273,1.1919,0;-2.0339,2.0761,.0006;-4.0272,-1.192,-.0006;-2.0337,-2.076,-.0004;-4.7518,-.0001,-.0004;-4.5283,2.1608,.0002;-4.5281,-2.161,-.0009;-5.843,-.0001,-.0006;-1.933,.0001,.0001;1.829,-1.2725,0;1.829,1.2726,-.0002;.4095,1.332,.0002;.4095,-1.332,.0001;2.5804,2.4541,-.0004;1.9353,3.6772,0;.5366,3.6622,.0005;-.1841,2.556,.0006;3.6688,2.3675,-.0008;2.4846,4.6199,-.0001;-.0229,4.6052,.0009;.5367,-3.6622,.0004;1.9354,-3.6772,.0004;2.5804,-2.454,.0002;-.184,-2.556,.0002;3.6689,-2.3674,.0001;-.0227,-4.6052,.0005;2.4847,-4.6198,.0006;-.2743,-.0905,4.7865;-1.3476,-.9941,4.3477;-1.1466,-1.9842,4.7002;-2.2822,-.657,4.7448;-1.3951,-.9989,3.2788;-.5504,1.2697,4.3023;-1.4851,1.6068,4.6993;.2308,1.9274,4.6216;-.5979,1.2649,3.2333;1.0098,-.5536,4.241;1.791,.1041,4.5604;1.2107,-1.5437,4.5935;.9623,-.5584,3.1721; 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4.740923 4.660145 5.171782 5.989278 6.108601 1.444117 2.399541 2.648995 3.352404 2.738121 2.399631 3.352444 2.648895 2.738473 0.000000 4.413096 4.875653 4.645884 5.784301 6.134170 6.779108 5.518180 7.085292 6.151698 7.396569 7.277837 7.788619 8.296896 5.400367 4.708763 4.199809 4.316223 4.834657 4.578585 5.013338 5.065784 4.764341 4.933002 5.657773 5.746482 6.221793 6.183629 5.450554 5.639427 5.724701 7.030615 6.962290 2.096131 3.351236 3.634342 4.176893 3.761103 2.636201 3.634807 2.405077 3.058133 1.100868 0.000000 4.413992 4.876512 4.646616 6.134359 5.785159 7.085444 6.151573 6.779787 5.519465 7.396938 7.788561 7.278660 8.297203 5.400956 4.201547 4.708828 4.834644 4.317884 5.450047 6.182611 6.220751 5.638825 5.724259 6.961042 7.029320 5.068456 5.016102 4.580906 4.766503 4.935170 5.749263 5.660679 2.096125 2.636435 2.405525 3.635081 3.058238 3.351270 4.176839 3.634053 3.761556 1.100875 1.779213 0.000000 2.999287 3.735910 3.080063 4.741067 4.740951 5.875297 4.615552 5.875180 4.615417 6.395112 6.562863 6.562680 7.392092 4.046038 3.003523 3.003443 3.055641 3.055710 3.860260 4.575568 4.545819 3.910809 4.326646 5.461634 5.424848 4.545958 4.575707 3.860361 3.910890 4.326766 5.424982 5.461767 2.142301 2.750297 3.103300 3.762405 2.622905 2.750821 3.762901 3.103732 2.623821 1.112483 1.786576 1.786536 0.000000 C19H20BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.7364,.0001,-.4686;3.952,.0004,-.3387;-.257,-.0006,-.7823;-2.4774,1.1698,-.9406;-2.4771,-1.1717,-.9396;-3.8559,1.1908,-1.004;-1.8648,2.0745,-.9121;-3.8556,-1.1932,-1.003;-1.8642,-2.0763,-.9104;-4.5791,-.0013,-1.0342;-4.3563,2.1596,-1.0291;-4.3557,-2.1621,-1.0271;-5.6693,-.0015,-1.0819;-1.7648,-.0008,-.9019;1.9802,-1.2722,-.5462;1.9796,1.2722,-.5469;.5689,1.3308,-.7005;.5695,-1.3315,-.6997;2.7246,2.454,-.4537;2.0814,3.6768,-.5109;.6913,3.661,-.6634;-.0231,2.5541,-.7538;3.8066,2.3679,-.335;2.6258,4.6196,-.4402;.1331,4.6034,-.7135;.6928,-3.6617,-.6613;2.0829,-3.6768,-.5088;2.7256,-2.4537,-.4523;-.022,-2.5551,-.7523;3.8076,-2.3671,-.3337;.135,-4.6043,-.7108;2.6277,-4.6193,-.4376;-.7159,.0019,3.2279;-1.3252,-1.2014,2.7147;-.9064,-2.0838,3.2233;-2.4098,-1.1879,2.9046;-1.1713,-1.3468,1.6226;-1.3253,1.2046,2.7131;-2.4099,1.1915,2.9035;-.9062,2.0877,3.2202;-1.1719,1.3483,1.6207;.7198,.0018,3.0725;1.1538,.892,3.5533;1.1539,-.8873,3.5553;1.0457,.0006,2.0088; 0.2604649 0.2120739 0.1673518 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 473 473 473 473 473 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 473 473 473 473 473 MxSgAt= 45 MxSgA2= 45. 1 0.7906 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01562 0.04471 0.04994 0.03292 0.03292 -0.02582 -0.00260 -0.02581 -0.00260 0.03726 0.00118 0.00118 -0.00304 -0.05948 0.01650 0.01652 -0.03418 -0.03420 -0.01537 0.01749 -0.01533 0.01908 0.00072 -0.00140 0.00071 -0.01533 0.01751 -0.01538 0.01916 0.00072 0.00071 -0.00141 0.00113 0.00005 0.00002 0.00002 0.00009 0.00022 0.00002 0.00002 0.00009 0.00004 0.00002 0.00002 0.00010 -17.56032 -27.10452 71.62995 37.00962 37.00411 -29.02744 -11.62325 -29.02009 -11.62230 41.88268 5.28282 5.28448 -13.56950 -19.21852 18.54645 18.56672 -38.42253 -38.45217 -17.27720 19.66062 -17.22928 6.16516 3.21912 -6.27424 3.19408 -17.23868 19.68284 -17.28579 6.19115 3.22138 3.19297 -6.28299 0.36470 0.06136 0.06879 0.08444 0.39642 0.25039 0.08993 0.06709 0.40612 0.04917 0.09782 0.07361 0.43131 -6.26596 -9.67157 25.55935 13.20595 13.20399 -10.35771 -4.14747 -10.35509 -4.14713 14.94478 1.88504 1.88563 -4.84194 -6.85765 6.61784 6.62507 -13.71011 -13.72069 -6.16493 7.01540 -6.14784 2.19988 1.14866 -2.23880 1.13973 -6.15119 7.02333 -6.16800 2.20916 1.14947 1.13933 -2.24193 0.13013 0.02189 0.02455 0.03013 0.14145 0.08935 0.03209 0.02394 0.14491 0.01755 0.03491 0.02627 0.15390 -5.85749 -9.04109 23.89318 12.34508 12.34324 -9.68251 -3.87710 -9.68006 -3.87678 13.97056 1.76216 1.76271 -4.52630 -6.41061 6.18643 6.19319 -12.81638 -12.82626 -5.76305 6.55808 -5.74707 2.05648 1.07378 -2.09286 1.06543 -5.75021 6.56549 -5.76592 2.06515 1.07454 1.06506 -2.09578 0.12165 0.02047 0.02295 0.02817 0.13223 0.08352 0.03000 0.02238 0.13547 0.01640 0.03263 0.02455 0.14387 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.015782 -0.232132 -0.122347 -0.088713 -0.088698 0.046935 -0.001717 0.046806 -0.001961 -0.099419 0.004579 0.004490 0.015392 0.060525 -0.051112 -0.051117 0.012760 0.012909 0.023827 -0.049613 0.028926 -0.075314 -0.002725 -0.003553 0.001238 0.028796 -0.049754 0.023820 -0.075518 -0.002770 0.001133 -0.003756 -0.001913 -0.001238 -0.000634 -0.000298 -0.001206 -0.001632 -0.000476 -0.000655 -0.001979 -0.001242 -0.000477 -0.000637 -0.001180 -0.003525 -0.234352 -0.121273 -0.092988 -0.092828 0.040569 0.004963 0.040738 0.005384 -0.110666 -0.001691 -0.001543 -0.015039 0.071414 -0.051781 -0.051905 0.015663 0.015546 0.030842 -0.047241 0.029311 -0.070403 0.005423 0.003953 0.000671 0.029543 -0.047174 0.030879 -0.070605 0.005499 0.000845 0.004289 -0.002116 -0.001456 -0.000331 -0.000846 -0.001713 -0.001685 -0.000762 -0.000612 -0.001825 -0.001613 -0.000915 -0.000479 -0.002229 -0.012257 0.466484 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0.9982 0.0596 -0.0898 -0.0585 0.9942 -0.2379 -0.2368 0.4747 17.213 17.134 -34.346 6.142 6.114 -12.256 5.741 5.715 -11.457 2 O 17 0.9959 -0.015 0.0889 0.0097 0.9982 0.0599 -0.0896 -0.0588 0.9942 -0.1253 -0.1226 0.2479 -21.461 -20.983 42.444 -7.658 -7.487 15.145 -7.159 -6.999 14.158 3 B 11 -0.4315 0.902 0.0145 0.8976 0.4277 0.1072 -0.0905 -0.0593 0.9941 -0.0948 -0.0901 0.1849 -12.727 -12.088 24.815 -4.541 -4.313 8.854 -4.245 -4.032 8.277 4 C 13 0.446 0.8902 0.093 0.8905 -0.4518 0.0543 -0.0903 -0.0586 0.9942 -0.0948 -0.09 0.1848 -12.716 -12.076 24.792 -4.537 -4.309 8.846 -4.242 -4.028 8.27 5 C 13 -0.0902 -0.0591 0.9942 -0.3768 0.9261 0.0209 0.9219 0.3727 0.1058 -0.0891 0.0397 0.0495 -11.958 5.322 6.636 -4.267 1.899 2.368 -3.989 1.775 2.214 6 C 13 0.8293 -0.5574 0.0402 -0.0889 -0.0605 0.9942 0.5517 0.8281 0.0997 -0.0071 -0.0034 0.0105 -3.783 -1.802 5.586 -1.35 -0.643 1.993 -1.262 -0.601 1.863 7 H 1 -0.0902 -0.0591 0.9942 0.3914 0.9158 0.0899 0.9158 -0.3972 0.0595 -0.0891 0.0396 0.0494 -11.953 5.32 6.633 -4.265 1.898 2.367 -3.987 1.774 2.213 8 C 13 0.8378 0.5356 0.1059 -0.0893 -0.0569 0.9944 -0.5386 0.8425 -1.0E-4 -0.0071 -0.0034 0.0105 -3.777 -1.804 5.582 -1.348 -0.644 1.992 -1.26 -0.602 1.862 9 H 1 0.0079 0.9982 0.0601 0.9959 -0.0133 0.0894 -0.09 -0.0591 0.9942 -0.1118 -0.102 0.2138 -15.003 -13.685 28.688 -5.354 -4.883 10.237 -5.005 -4.565 9.569 10 C 13 -0.0943 -0.0488 0.9943 -0.3474 0.9376 0.0131 0.933 0.3442 0.1054 -0.003 -0.0027 0.0057 -1.592 -1.429 3.021 -0.568 -0.51 1.078 -0.531 -0.477 1.008 11 H 1 -0.0941 -0.0682 0.9932 0.3623 0.9269 0.0979 0.9273 -0.369 0.0625 -0.003 -0.0027 0.0057 -1.592 -1.428 3.02 -0.568 -0.51 1.078 -0.531 -0.476 1.007 12 H 1 0.0078 0.9982 0.0601 -0.0903 -0.0591 0.9942 0.9959 -0.0132 0.0897 -0.0151 -4.0E-4 0.0155 -8.055 -0.228 8.283 -2.874 -0.081 2.955 -2.687 -0.076 2.763 13 H 1 -0.0901 -0.059 0.9942 0.9959 -0.0124 0.0895 0.007 0.9982 0.0599 -0.1343 0.0621 0.0721 -5.178 2.396 2.782 -1.848 0.855 0.993 -1.727 0.799 0.928 14 N 14 0.7081 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-0.000004981 0.000006805 0.000014164 0.000006411 -0.000004429 0.000013975 -0.000003309 -0.000942995 -0.000100024 -0.006923785 0.028901789 0.024352598 0.016701029 0.002380834 -0.019893115 0.006438797 -0.019148255 0.005183544 0.007530918 -0.005633176 -0.004225784 -0.029656518 0.007457265 -0.036207385 0.017553542 -0.018045703 0.008231666 0.007517184 0.014353644 0.014192145 0.005704472 -0.002193164 0.005983468 -0.029761927 -0.033384036 0.012239356 0.018957992 0.016421935 0.011707200 0.005717150 0.005559615 -0.019249009 0.006354455 0.004422175 -0.002132750 -0.029809033 0.036207385 0.008814697 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7905 0.7904 0.7902 0.7900 0.7900 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7901 0.7900 0.7900 0.7900 0.7900 0.7899 0.7900 0.7899 0.7899 0.7899 0.7899 0.7900 0.7899 0.7900 0.7900 0.7899 0.7900 0.7899 0.7899 0.7900 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 0.7899 open 1 1 1 -1054.05086664864 -1054.05086833294 -0.000001684295 -1054.05086846956 -0.000000136626 -1054.05086847498 -0.000000005418 -1054.05086847675 -0.000000001766 -1054.05086847693 -0.000000000180 -1054.05086847697 -0.000000000047 -1054.05086848 7 0.7899 1.042812579807e+03 -6.722944315610e+03 2.487226587626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572400944 LenY= 1572174844 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7899 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01568 0.04505 0.04969 0.03228 0.03228 -0.02541 -0.00256 -0.02541 -0.00256 0.03661 0.00116 0.00116 -0.00298 -0.05896 0.01623 0.01623 -0.03413 -0.03413 -0.01526 0.01738 -0.01523 0.01891 0.00071 -0.00139 0.00071 -0.01523 0.01738 -0.01525 0.01891 0.00071 0.00071 -0.00139 0.00211 0.00080 0.00004 0.00007 0.00008 0.00079 0.00007 0.00004 0.00008 0.00026 0.00003 0.00003 0.00010 -17.62949 -27.31030 71.27845 36.29207 36.29005 -28.56366 -11.43812 -28.56281 -11.43794 41.15283 5.20384 5.20366 -13.32943 -19.04979 18.24382 18.24931 -38.37276 -38.37299 -17.15190 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 129 C1[X(C19H20BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.6175,-.0918,.1325;3.8395,-.125,.1271;-.3912,-.01,.1519;-2.5824,1.22,.2546;-2.6464,-1.1205,.2269;-3.9584,1.2777,.3443;-1.9457,2.1079,.2262;-4.0235,-1.1052,.3161;-2.0591,-2.041,.1769;-4.7131,.1054,.3798;-4.4317,2.2595,.3866;-4.5497,-2.0603,.3356;-5.8014,.1343,.4529;-1.9024,.0307,.1999;1.8226,-1.3428,.1234;1.8919,1.2005,.1539;.4751,1.2981,.1581;.4025,-1.3631,.1262;2.6749,2.361,.1786;2.0632,3.6008,.2079;.6648,3.6235,.21;-.0854,2.5371,.1857;3.7606,2.245,.1758;2.6377,4.528,.2295;.1306,4.5807,.2335;.4652,-3.6959,.1222;1.8627,-3.7495,.1198;2.5411,-2.5444,.1198;-.2246,-2.5699,.1244;3.6315,-2.4878,.119;-.1204,-4.6229,.1231;2.3859,-4.7068,.1187;-.4048,-.0566,4.188;-1.0998,-1.2357,3.7306;-.6519,-2.1363,4.1789;-2.1562,-1.1969,4.0395;-1.0714,-1.3684,2.6265;-1.0339,1.1692,3.7585;-2.0909,1.1814,4.0676;-.5374,2.0333,4.2269;-.9981,1.3255,2.6577;1.0045,-.0916,3.8746;1.5132,.7795,4.3154;1.4645,-.9989,4.2955;1.2109,-.0851,2.7815; coments Redundant internal coordinates found in file. (old form). 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_adduct_TMA.chk" 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 R51 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 34 38 38 38 42 42 42 2 15 16 14 17 18 6 7 14 8 9 14 10 11 10 12 13 37 18 28 45 17 19 22 41 29 45 20 23 21 24 22 25 27 29 31 28 32 30 34 38 42 35 36 37 39 40 41 43 44 45 1.2225 1.4822 1.4822 1.5125 1.5689 1.5689 1.3801 1.093 1.371 1.3801 1.093 1.371 1.3946 1.0907 1.3946 1.0907 1.0912 2.9218 1.4203 1.4001 3.0035 1.4202 1.4001 1.3601 2.9015 1.3601 3.0557 1.3828 1.0919 1.3986 1.091 1.3204 1.0964 1.3986 1.3205 1.0964 1.3829 1.091 1.0919 1.4431 1.4432 1.4441 1.1012 1.1012 1.1125 1.1013 1.1012 1.1124 1.1009 1.1009 1.1125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 15 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 3 4 4 5 1 1 1 18 28 1 1 17 3 3 3 16 16 22 3 3 3 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 34 34 38 33 33 33 35 35 36 14 33 33 33 39 39 40 17 33 33 33 43 43 44 15 18 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 34 34 34 34 34 34 37 38 38 38 38 38 38 41 42 42 42 42 42 42 45 45 15 16 16 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 37 5 37 37 18 28 45 28 45 17 19 19 16 22 41 22 41 41 15 29 45 29 45 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 38 42 42 35 36 37 36 37 37 34 39 40 41 40 41 41 38 43 44 45 44 45 45 42 42 120.8694 120.8698 118.2603 121.9438 121.9478 116.0942 123.2609 122.237 114.5014 123.2614 122.2367 114.5013 120.3943 118.216 121.3896 120.3944 118.2166 121.3889 117.4507 121.2748 121.2744 121.3457 121.3471 74.293 117.2844 121.5555 74.6844 123.2482 116.6939 75.5464 120.0568 117.7885 123.2493 116.6925 120.0572 119.5722 122.1458 74.391 118.276 120.6413 76.3936 119.5716 122.1469 76.0467 118.2754 119.618 119.746 117.9005 122.3534 117.1832 121.9674 120.8494 123.6884 120.0835 116.2281 121.0491 123.6878 120.0861 116.2261 117.1835 120.8514 121.9651 119.7464 117.9025 122.351 121.05 112.9371 112.4195 112.4254 110.081 110.1403 113.5595 107.7439 107.2237 107.8826 139.4583 110.1387 110.0806 113.5622 107.7436 107.8832 107.2226 150.1728 110.1709 110.1699 113.2113 107.82 107.6418 107.6378 154.8145 143.3541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 2 2 16 16 16 2 2 15 15 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 6 7 7 7 9 9 14 14 8 8 8 9 9 9 4 4 11 11 5 5 12 12 3 4 5 1 1 28 28 1 1 18 18 45 45 1 28 1 1 1 19 19 19 1 1 17 17 3 16 41 3 16 22 3 15 45 3 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 38 38 38 42 42 42 34 34 34 42 42 42 34 34 34 38 38 38 33 35 36 33 39 40 33 33 43 43 44 44 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 38 38 38 42 42 42 42 42 42 15 15 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 14 14 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 37 37 37 18 18 18 18 28 28 28 28 28 28 45 45 17 17 17 17 17 17 19 19 19 19 22 22 22 41 41 41 29 29 29 45 45 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 37 37 37 41 41 41 45 45 45 45 45 45 18 28 45 18 28 45 17 19 17 19 4 5 37 4 5 37 16 22 41 16 22 41 15 29 45 15 29 45 10 11 10 11 3 5 37 3 5 37 10 12 10 12 3 4 37 3 4 37 8 13 8 13 6 13 6 13 34 34 34 3 29 3 29 27 30 27 30 27 30 42 42 3 22 41 3 22 41 20 23 20 23 21 21 21 38 38 38 26 26 26 42 42 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 35 36 37 35 36 37 39 40 41 39 40 41 43 44 45 43 44 45 14 14 14 17 17 17 15 18 15 18 15 18 -179.8578 0.5126 114.6721 0.3924 -179.2373 -65.0778 179.8572 -0.5127 -0.393 179.2372 -0.1713 -178.3867 -117.8969 178.4049 0.1895 60.6793 178.0379 -1.0514 61.3001 -0.6168 -179.7062 -117.3547 -178.0384 1.0517 -115.3914 0.6163 179.7064 63.2633 -179.8303 0.1395 -0.1423 179.8276 -177.7698 0.5153 -87.6506 1.9435 -179.7714 92.0628 179.8404 -0.1301 0.1452 -179.8254 177.7683 -0.5167 117.4698 -1.9516 179.7633 -62.2502 -0.2411 179.8552 179.79 -0.1137 0.2397 -179.8566 -179.7907 0.1129 115.1519 -2.3283 -115.2562 -0.5276 -179.6529 179.0901 -0.0352 179.5994 -0.2816 -0.0427 -179.9238 92.5122 -87.3689 -141.9035 -29.0392 0.5288 179.6532 89.1855 -179.0894 0.035 -90.4328 -179.5997 0.2811 0.043 179.9238 179.0029 -0.0977 117.6274 102.3406 -13.1321 -128.1636 -179.0038 0.0976 -87.3037 98.7923 -20.5105 -0.0587 179.8934 -179.934 0.0182 -0.0034 179.9488 -179.9561 -0.0039 0.0845 -179.8694 0.0031 179.9553 -179.9494 0.0028 -0.0841 179.87 0.0587 179.9343 -179.8929 -0.0174 -173.4312 -54.7656 66.3474 58.0559 176.7215 -62.1656 54.7969 173.4608 -66.3175 -176.6932 -58.0293 62.1924 -175.0501 -56.2168 64.3636 56.1695 175.0028 -64.4168 -60.339 177.8355 62.0315 -45.463 -167.8337 76.3629 -96.5034 -46.7757 141.4854 -168.7869 25.5037 75.2314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00023 0.00042 0.00059 0.00101 0.00115 0.00150 0.00167 0.00210 0.00291 0.00306 0.00500 0.00575 0.00647 0.00818 0.01131 0.01150 0.01528 0.01536 0.01674 0.01721 0.01810 0.01862 0.01917 0.01955 0.02184 0.02241 0.02309 0.02348 0.02380 0.02436 0.02487 0.02615 0.02692 0.02742 0.02790 0.02800 0.02884 0.02897 0.03510 0.03727 0.03878 0.03907 0.04350 0.04986 0.05172 0.05964 0.06542 0.06741 0.08438 0.08989 0.09610 0.09858 0.10093 0.10479 0.10505 0.10613 0.10792 0.11180 0.11551 0.11566 0.11875 0.12031 0.12104 0.12904 0.13188 0.13270 0.13398 0.14226 0.14974 0.15190 0.15920 0.16898 0.17033 0.17925 0.18893 0.19180 0.19427 0.19736 0.20467 0.20912 0.21270 0.21802 0.23111 0.25767 0.26534 0.27584 0.27805 0.29578 0.29858 0.30996 0.33187 0.33222 0.33769 0.33990 0.34034 0.34175 0.34228 0.34308 0.35296 0.35303 0.35502 0.35591 0.35790 0.36497 0.36576 0.36693 0.36793 0.36833 0.36840 0.36957 0.36969 0.38537 0.40097 0.40897 0.43374 0.43488 0.44095 0.45228 0.46394 0.47545 0.48316 0.49664 0.51893 0.52207 0.54288 0.57229 0.57477 0.75010 0.82863 Angle between quadratic step and forces= 84.47 degrees. 1 2 0.00044180 0.00000014 0.00000016 0.00000004 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 R51 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.31018 2.80092 2.80092 2.85824 2.96477 2.96477 2.60810 2.06551 2.59086 2.60808 2.06552 2.59089 2.63545 2.06110 2.63546 2.06110 2.06212 5.52135 2.68394 2.64578 5.67584 2.68387 2.64583 2.57023 5.48311 2.57016 5.77446 2.61317 2.06333 2.64294 2.06162 2.49527 2.07195 2.64288 2.49534 2.07195 2.61322 2.06162 2.06333 2.72715 2.72716 2.72899 2.08096 2.08106 2.10224 2.08107 2.08095 2.10222 2.08034 2.08035 2.10229 2.10957 2.10958 2.06403 2.12832 2.12839 2.02623 2.15131 2.13344 1.99843 2.15132 2.13343 1.99842 2.10128 2.06326 2.11865 2.10128 2.06327 2.11864 2.04990 2.11664 2.11664 2.11788 2.11791 1.29666 2.04700 2.12154 1.30349 2.15109 2.03669 1.31853 2.09539 2.05580 2.15111 2.03667 2.09539 2.08693 2.13185 1.29837 2.06431 2.10559 1.33332 2.08692 2.13187 1.32727 2.06430 2.08773 2.08996 2.05775 2.13547 2.04523 2.12873 2.10922 2.15877 2.09585 2.02856 2.11270 2.15876 2.09590 2.02853 2.04524 2.10925 2.12869 2.08997 2.05779 2.13543 2.11272 1.97112 1.96209 1.96219 1.92128 1.92231 1.98199 1.88049 1.87141 1.88291 2.43401 1.92228 1.92127 1.98203 1.88048 1.88292 1.87139 2.62101 1.92284 1.92283 1.97591 1.88181 1.87870 1.87863 2.70202 2.50200 -3.13911 0.00895 2.00141 0.00685 -3.12828 -1.13582 3.13910 -0.00895 -0.00686 3.12828 -0.00299 -3.11344 -2.05769 3.11375 0.00331 1.05905 3.10735 -0.01835 1.06989 -0.01077 -3.13646 -2.04823 -3.10736 0.01836 -2.01396 0.01076 3.13647 1.10415 -3.13863 0.00244 -0.00248 3.13858 -3.10267 0.00899 -1.52979 0.03392 -3.13760 1.60680 3.13881 -0.00227 0.00253 -3.13854 3.10264 -0.00902 2.05023 -0.03406 3.13746 -1.08647 -0.00421 3.13907 3.13793 -0.00198 0.00418 -3.13909 -3.13794 0.00197 2.00978 -0.04064 -2.01160 -0.00921 -3.13553 3.12571 -0.00061 3.13460 -0.00492 -0.00075 -3.14026 1.61464 -1.52487 -2.47668 -0.50683 0.00923 3.13554 1.55658 -3.12570 0.00061 -1.57835 -3.13461 0.00491 0.00075 3.14026 3.12419 -0.00171 2.05299 1.78618 -0.22920 -2.23688 -3.12421 0.00170 -1.52374 1.72425 -0.35798 -0.00102 3.13973 -3.14044 0.00032 -0.00006 3.14070 -3.14083 -0.00007 0.00148 -3.13931 0.00005 3.14081 -3.14071 0.00005 -0.00147 3.13932 0.00102 3.14045 -3.13972 -0.00030 -3.02694 -0.95584 1.15798 1.01327 3.08437 -1.08499 0.95639 3.02746 -1.15746 -3.08388 -1.01280 1.08546 -3.05520 -0.98117 1.12336 0.98034 3.05437 -1.12429 -1.05311 3.10382 1.08265 -0.79348 -2.92925 1.33278 -1.68430 -0.81639 2.46939 -2.94589 0.44512 1.31304 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00027 -0.00003 0.00014 -0.00039 0.00001 -0.00002 0.00028 0.00001 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00016 -0.00000 0.00014 0.00001 0.00001 -0.00002 -0.00013 0.00001 -0.00023 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00006 -0.00004 -0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00023 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 -0.00075 -0.00040 0.00009 0.00010 0.00033 0.00011 0.00013 0.00035 -0.00009 -0.00011 -0.00012 -0.00014 -0.00006 -0.00008 -0.00038 -0.00007 -0.00008 -0.00038 0.00010 0.00014 0.00001 0.00011 0.00014 0.00002 -0.00011 -0.00013 0.00021 -0.00011 -0.00014 0.00020 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00044 0.00002 0.00003 0.00048 -0.00007 -0.00006 -0.00003 -0.00002 0.00005 0.00003 0.00002 0.00008 0.00007 0.00006 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00038 -0.00057 -0.00031 0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00041 -0.00041 0.00037 0.00048 0.00001 -0.00003 -0.00011 0.00003 -0.00001 -0.00009 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00000 0.00016 -0.00115 -0.00107 -0.00107 0.00002 -0.00000 -0.00030 0.00117 0.00126 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00008 0.00006 0.00009 0.00001 -0.00001 0.00002 -0.00058 -0.00058 -0.00059 -0.00046 -0.00046 -0.00047 0.00046 0.00047 0.00052 0.00033 0.00035 0.00039 0.00045 0.00045 0.00047 0.00114 0.00113 0.00113 -0.00061 -0.00117 -0.00057 -0.00114 -0.00057 -0.00114 -0.00001 0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00067 -0.00006 0.00002 0.00008 0.00001 -0.00003 -0.00004 0.00099 0.00002 -0.00086 0.00003 -0.00000 -0.00004 0.00000 0.00004 -0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00027 -0.00003 0.00014 -0.00039 0.00001 -0.00002 0.00028 0.00001 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00016 -0.00000 0.00014 0.00001 0.00001 -0.00002 -0.00013 0.00001 -0.00023 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00006 -0.00004 -0.00000 -0.00002 0.00003 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0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00008 0.00006 0.00009 0.00001 -0.00001 0.00002 -0.00058 -0.00058 -0.00059 -0.00046 -0.00046 -0.00047 0.00046 0.00047 0.00052 0.00033 0.00035 0.00039 0.00045 0.00045 0.00047 0.00114 0.00113 0.00113 -0.00061 -0.00117 -0.00057 -0.00114 -0.00057 -0.00114 2.31018 2.80093 2.80093 2.85818 2.96480 2.96480 2.60808 2.06551 2.59090 2.60808 2.06551 2.59090 2.63546 2.06110 2.63546 2.06110 2.06212 5.52068 2.68388 2.64580 5.67591 2.68388 2.64580 2.57019 5.48411 2.57019 5.77359 2.61320 2.06333 2.64290 2.06162 2.49531 2.07195 2.64290 2.49531 2.07195 2.61320 2.06162 2.06333 2.72718 2.72718 2.72900 2.08096 2.08106 2.10222 2.08106 2.08096 2.10222 2.08035 2.08035 2.10231 2.10957 2.10957 2.06404 2.12836 2.12837 2.02621 2.15131 2.13345 1.99842 2.15131 2.13345 1.99842 2.10129 2.06325 2.11864 2.10129 2.06325 2.11864 2.04989 2.11665 2.11665 2.11791 2.11791 1.29693 2.04697 2.12169 1.30309 2.15110 2.03668 1.31882 2.09539 2.05589 2.15109 2.03668 2.09540 2.08693 2.13184 1.29821 2.06430 2.10573 1.33333 2.08693 2.13185 1.32714 2.06430 2.08750 2.08996 2.05778 2.13544 2.04524 2.12871 2.10924 2.15876 2.09588 2.02854 2.11272 2.15876 2.09588 2.02854 2.04524 2.10924 2.12871 2.08996 2.05778 2.13544 2.11271 1.97120 1.96215 1.96216 1.92127 1.92229 1.98202 1.88048 1.87138 1.88292 2.43401 1.92229 1.92127 1.98202 1.88048 1.88293 1.87138 2.62124 1.92284 1.92284 1.97589 1.88182 1.87867 1.87867 2.70127 2.50160 -3.13902 0.00905 2.00173 0.00696 -3.12816 -1.13547 3.13901 -0.00906 -0.00697 3.12814 -0.00305 -3.11351 -2.05807 3.11368 0.00322 1.05867 3.10745 -0.01822 1.06990 -0.01066 -3.13632 -2.04820 -3.10746 0.01822 -2.01375 0.01064 3.13633 1.10435 -3.13869 0.00237 -0.00250 3.13856 -3.10269 0.00899 -1.52935 0.03394 -3.13757 1.60728 3.13874 -0.00233 0.00250 -3.13856 3.10269 -0.00898 2.05026 -0.03398 3.13753 -1.08641 -0.00419 3.13909 3.13795 -0.00195 0.00419 -3.13909 -3.13795 0.00195 2.00940 -0.04120 -2.01191 -0.00920 -3.13550 3.12570 -0.00060 3.13457 -0.00494 -0.00076 -3.14027 1.61423 -1.52528 -2.47631 -0.50635 0.00923 3.13551 1.55647 -3.12567 0.00060 -1.57844 -3.13458 0.00494 0.00076 3.14027 3.12415 -0.00171 2.05315 1.78503 -0.23027 -2.23795 -3.12418 0.00170 -1.52404 1.72542 -0.35671 -0.00102 3.13972 -3.14044 0.00030 -0.00007 3.14071 -3.14082 -0.00004 0.00149 -3.13932 0.00007 3.14082 -3.14071 0.00004 -0.00148 3.13933 0.00102 3.14043 -3.13972 -0.00030 -3.02686 -0.95578 1.15807 1.01328 3.08436 -1.08497 0.95581 3.02689 -1.15805 -3.08434 -1.01326 1.08499 -3.05474 -0.98070 1.12387 0.98067 3.05472 -1.12390 -1.05266 3.10427 1.08312 -0.79234 -2.92812 1.33392 -1.68491 -0.81756 2.46882 -2.94702 0.44455 1.31189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001862 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.535963e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 475 A 450 A 450 765 475 88 87 2138.8930472686 45 45 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0387675678 0.000000 1.222496 0.000000 3.009795 4.232289 0.000000 5.364176 6.562492 2.514933 0.000000 5.364260 6.562586 2.514963 2.341540 0.000000 6.720331 7.926074 3.797446 1.380147 2.736218 0.000000 5.066596 6.202013 2.628263 1.093021 3.303642 2.180416 0.000000 6.720390 7.926144 3.797458 2.736214 1.380139 2.383936 3.827469 0.000000 5.066749 6.202186 2.628309 3.303640 1.093024 3.827475 4.150834 2.180417 0.000000 7.337328 8.559374 4.329428 2.407787 2.407790 1.394618 3.419316 1.394628 3.419325 0.000000 7.435295 8.611960 4.640186 2.125516 3.825870 1.090688 2.495738 3.390029 4.916040 2.172348 0.000000 7.435405 8.612090 4.640215 3.825866 2.125515 3.390023 4.916035 1.090687 2.495749 2.172350 4.321707 0.000000 8.428026 9.649919 5.420564 3.402950 3.402949 2.171600 4.337413 2.171605 4.337419 1.091227 2.529212 2.529205 0.000000 4.521991 5.744434 1.512517 1.371023 1.371038 2.408985 2.077823 2.408987 2.077837 2.817420 3.376324 3.376333 3.908643 0.000000 1.482182 2.356000 2.584173 5.097949 4.475701 6.351077 5.110622 5.854146 3.944384 6.699080 7.222304 6.416126 7.772789 3.970869 0.000000 1.482184 2.356006 2.584147 4.475544 5.097944 5.853991 3.944170 6.351026 5.110686 6.698967 6.415919 7.222291 7.772667 3.970804 2.544420 0.000000 2.553877 3.653171 1.568890 3.060012 3.949433 4.437464 2.553584 5.102767 4.191938 5.328056 5.005279 6.046432 6.390298 2.694465 2.965012 1.420241 0.000000 2.553897 3.653195 1.568889 3.949445 3.060139 5.102824 4.191902 4.437590 2.553747 5.328158 6.046465 5.005441 6.390406 2.694517 1.420280 2.965008 2.662353 0.000000 2.453892 2.745796 3.875920 5.380240 6.359189 6.723235 4.627786 7.543352 6.464418 7.727197 7.110349 8.471601 8.768205 5.136315 3.800973 1.400115 2.443224 4.362945 0.000000 3.734750 4.128435 4.366323 5.220384 6.668715 6.455654 4.277908 7.694575 6.987497 7.626584 6.634362 8.706087 8.598210 5.335842 4.950184 2.407026 2.797708 5.234978 1.382830 0.000000 4.197870 4.912945 3.784211 4.040204 5.785311 5.186028 3.018597 6.659718 6.285502 6.428582 5.278820 7.714455 7.351564 4.415666 5.100167 2.716580 2.333677 4.994143 2.373879 1.398582 0.000000 3.770802 4.742862 2.565551 2.823987 4.465281 4.075779 1.909666 5.365851 4.985480 5.231271 4.359839 6.410105 6.206321 3.095714 4.324054 2.386864 1.360107 3.930986 2.765852 2.397560 1.320442 0.000000 2.601773 2.371877 4.724651 6.425767 7.237305 7.781204 5.708173 8.475604 7.227658 8.741946 8.194992 9.360708 9.796115 6.080494 4.078080 2.140844 3.419279 4.929258 1.091868 2.172643 3.388977 3.857007 0.000000 4.620849 4.806822 5.456488 6.180110 7.734847 7.354388 5.183130 8.724261 8.075609 8.579962 7.426158 9.750753 9.517045 6.390514 5.928045 3.410875 3.887729 6.301727 2.167915 1.090964 2.170495 3.373556 2.544730 0.000000 5.294024 5.992579 4.620955 4.319244 6.341629 5.257639 3.228933 7.042262 6.974665 6.596292 5.121202 8.125271 7.416770 4.983624 6.161377 3.812381 3.301492 5.950963 3.376869 2.166912 1.096431 2.055578 4.316839 2.507637 0.000000 4.197878 4.912959 3.784233 5.785426 4.040451 6.659921 6.285545 5.186339 3.018873 6.428870 7.714641 5.279205 7.351882 4.415793 2.716589 5.100164 4.994152 2.333688 6.447649 7.470174 7.322635 6.257575 6.793906 8.506717 8.284130 0.000000 3.734766 4.128467 4.366326 6.668768 5.220583 7.694707 6.987475 6.455902 4.278149 7.626801 8.706194 6.634688 8.598456 5.335926 2.407027 4.950187 5.234973 2.797713 6.164490 7.353565 7.470169 6.581784 6.288000 8.314398 8.509104 1.398551 0.000000 2.453885 2.745804 3.875914 6.359188 5.380406 7.543414 6.464339 6.723423 4.628012 7.727339 8.471625 7.110608 8.768366 5.136369 1.400086 3.800959 4.362921 2.443229 4.907626 6.164468 6.447629 5.720525 4.942598 7.073960 7.522703 2.373875 1.382854 0.000000 3.770786 4.742854 2.565535 4.465358 2.824197 5.366004 4.985495 4.076026 1.909919 5.231495 6.410241 4.360140 6.206564 3.095806 2.386862 4.324015 3.930961 1.360073 5.720514 6.581757 6.257537 5.109280 6.250464 7.654078 7.160303 1.320476 2.397554 2.765842 0.000000 2.601810 2.371931 4.724672 7.237310 6.425936 8.475664 7.227584 7.781389 5.708402 8.742084 9.360726 8.195248 9.796270 6.080559 2.140840 4.078116 4.929270 3.419305 4.942643 6.288021 6.793933 6.250513 4.734942 7.086714 7.888798 3.388955 2.172640 1.091869 3.856998 0.000000 5.294027 5.992598 4.620945 6.341735 4.319457 7.042471 6.974703 5.257953 3.229145 6.596594 8.125472 5.121608 7.417115 4.983723 3.812386 6.161359 5.950948 3.301475 7.522710 8.509091 8.284104 7.160311 7.888766 9.558091 9.207674 1.096427 2.166909 3.376884 2.055584 4.316835 0.000000 4.620841 4.806823 5.456493 7.734917 6.180336 8.724423 8.075593 7.354684 5.183394 8.580226 9.750891 7.426548 9.517348 6.390613 3.410856 5.928031 6.301712 3.887735 7.073959 8.314377 8.506701 7.654096 7.086664 9.238897 9.558091 2.170487 1.090964 2.167913 3.373573 2.544679 2.507681 0.000000 5.057902 5.874482 4.036367 4.673704 4.674111 5.402117 4.770280 5.402447 4.771101 5.752389 6.002543 6.003082 6.565913 4.260922 4.810016 4.809238 4.341592 4.342466 5.603916 5.942077 5.523692 4.779923 6.224537 6.778264 6.117910 5.525615 5.943865 5.605179 4.781443 6.225660 6.120073 6.780231 0.000000 5.298450 6.214183 3.848639 4.506853 3.831659 5.094760 4.917014 4.497140 3.767962 5.107107 5.873703 4.910049 5.892862 3.835935 4.643707 5.261059 4.654437 3.907089 6.308849 6.768044 6.254657 5.275428 6.955260 7.710249 6.897457 4.639252 5.304139 5.292188 3.943477 6.082487 5.044435 6.102827 1.443143 0.000000 5.589548 6.374626 4.561402 5.512910 4.541860 6.106812 5.942395 5.229951 4.243245 5.995975 6.927572 5.474501 6.749544 4.700290 4.816670 5.814338 5.406734 4.258486 6.877222 7.487046 7.117703 6.173170 7.395361 8.416258 7.829265 4.487485 5.040105 5.180618 4.099984 5.912204 4.786985 5.685176 2.094416 1.101195 0.000000 6.266860 7.239042 4.431406 4.510963 3.844764 4.798608 5.050530 4.166416 3.954881 4.650525 5.519809 4.493743 5.284299 4.039089 5.584561 6.101838 5.311676 4.678486 7.134710 7.449989 6.771945 5.751793 7.860191 8.382866 7.286711 5.334926 6.166917 6.264500 4.576431 7.108664 5.587424 6.951381 2.095196 1.101250 1.778918 0.000000 4.632228 5.648876 2.903745 3.822192 2.881028 4.532738 4.314077 3.757987 2.725493 4.525682 5.428671 4.222100 5.418132 2.921773 3.826379 4.636201 3.949053 2.902401 5.825393 6.353629 5.811453 4.709881 6.512339 7.366894 6.524077 3.748297 4.534523 4.551545 2.901906 5.445855 4.214583 5.420917 2.145601 1.112455 1.782037 1.789603 0.000000 5.298194 6.213902 3.848527 3.831218 4.507266 4.496851 3.766984 5.095164 4.917744 5.107210 4.909527 5.874301 5.892993 3.835914 5.261519 4.642709 3.906007 4.655053 5.290682 5.302054 4.636956 3.941617 6.081144 6.100565 5.041874 6.256141 6.769350 6.309686 5.276620 6.955970 6.899173 7.711704 1.443151 2.405966 3.353949 2.633792 2.778910 0.000000 6.266897 7.238997 4.431756 3.844747 4.512011 4.166526 3.954212 4.799668 5.051899 4.651168 4.493466 5.521093 5.284933 4.039605 6.102669 5.583860 4.677777 5.312751 6.263189 6.164952 5.332764 4.574840 7.107467 6.949126 5.584849 6.773991 7.451761 7.135925 5.753556 7.861225 7.289064 8.384804 2.095184 2.634002 3.617993 2.379361 3.101194 1.101252 0.000000 5.588640 6.373657 4.560869 4.541263 5.513137 5.229649 4.242007 6.107165 5.942878 5.996110 5.474001 6.928153 6.749787 4.700017 5.814250 4.814957 4.256826 5.406876 5.178234 5.037052 4.484330 4.097502 5.909987 5.681889 4.783559 7.118795 7.487921 6.877550 6.173954 7.395539 7.830659 8.417311 2.094415 3.353964 4.171464 3.618016 3.797116 1.101191 1.778913 0.000000 4.632199 5.648880 2.903553 2.880355 3.822152 3.757403 2.724458 4.532613 4.314314 4.525338 4.221392 5.428666 5.417797 2.921468 4.636606 3.825771 2.901539 3.949468 4.550666 4.533197 3.746629 2.900351 5.445158 5.419541 4.212753 5.812400 6.354520 5.826037 4.710610 6.512951 6.525112 7.367876 2.145633 2.778713 3.797092 3.100491 2.695070 1.112445 1.789604 1.782012 0.000000 4.074970 4.699200 3.976571 5.262237 5.262481 6.242526 5.182003 6.242712 5.182541 6.703967 6.873579 6.873887 7.621019 4.687071 4.038094 4.037419 4.003046 4.003744 4.739829 5.310347 5.229437 4.659009 5.170785 6.107006 5.987657 5.230923 5.311818 4.740923 4.660145 5.171782 5.989278 6.108601 1.444117 2.399541 2.648995 3.352404 2.738121 2.399631 3.352444 2.648895 2.738473 0.000000 4.413096 4.875653 4.645884 5.784301 6.134170 6.779108 5.518180 7.085292 6.151698 7.396569 7.277837 7.788619 8.296896 5.400367 4.708763 4.199809 4.316223 4.834657 4.578585 5.013338 5.065784 4.764341 4.933002 5.657773 5.746482 6.221793 6.183629 5.450554 5.639427 5.724701 7.030615 6.962290 2.096131 3.351236 3.634342 4.176893 3.761103 2.636201 3.634807 2.405077 3.058133 1.100868 0.000000 4.413992 4.876512 4.646616 6.134359 5.785159 7.085444 6.151573 6.779787 5.519465 7.396938 7.788561 7.278660 8.297203 5.400956 4.201547 4.708828 4.834644 4.317884 5.450047 6.182611 6.220751 5.638825 5.724259 6.961042 7.029320 5.068456 5.016102 4.580906 4.766503 4.935170 5.749263 5.660679 2.096125 2.636435 2.405525 3.635081 3.058238 3.351270 4.176839 3.634053 3.761556 1.100875 1.779213 0.000000 2.999287 3.735910 3.080063 4.741067 4.740951 5.875297 4.615552 5.875180 4.615417 6.395112 6.562863 6.562680 7.392092 4.046038 3.003523 3.003443 3.055641 3.055710 3.860260 4.575568 4.545819 3.910809 4.326646 5.461634 5.424848 4.545958 4.575707 3.860361 3.910890 4.326766 5.424982 5.461767 2.142301 2.750297 3.103300 3.762405 2.622905 2.750821 3.762901 3.103732 2.623821 1.112483 1.786576 1.786536 0.000000 C19H20BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.7364,.0001,-.4686;3.952,.0004,-.3387;-.257,-.0006,-.7823;-2.4774,1.1698,-.9406;-2.4771,-1.1717,-.9396;-3.8559,1.1908,-1.004;-1.8648,2.0745,-.9121;-3.8556,-1.1932,-1.003;-1.8642,-2.0763,-.9104;-4.5791,-.0013,-1.0342;-4.3563,2.1596,-1.0291;-4.3557,-2.1621,-1.0271;-5.6693,-.0015,-1.0819;-1.7648,-.0008,-.9019;1.9802,-1.2722,-.5462;1.9796,1.2722,-.5469;.5689,1.3308,-.7005;.5695,-1.3315,-.6997;2.7246,2.454,-.4537;2.0814,3.6768,-.5109;.6913,3.661,-.6634;-.0231,2.5541,-.7538;3.8066,2.3679,-.335;2.6258,4.6196,-.4402;.1331,4.6034,-.7135;.6928,-3.6617,-.6613;2.0829,-3.6768,-.5088;2.7256,-2.4537,-.4523;-.022,-2.5551,-.7523;3.8076,-2.3671,-.3337;.135,-4.6043,-.7108;2.6277,-4.6193,-.4376;-.7159,.0019,3.2279;-1.3252,-1.2014,2.7147;-.9064,-2.0838,3.2233;-2.4098,-1.1879,2.9046;-1.1713,-1.3468,1.6226;-1.3253,1.2046,2.7131;-2.4099,1.1915,2.9035;-.9062,2.0877,3.2202;-1.1719,1.3483,1.6207;.7198,.0018,3.0725;1.1538,.892,3.5533;1.1539,-.8873,3.5553;1.0457,.0006,2.0088; 0.2604649 0.2120739 0.1673518 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 473 473 473 473 473 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1054.05086847703 -1054.05086848 1 0.7899 1.042812578262e+03 -6.722944311532e+03 2.487226585092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572400944 LenY= 1572174844 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7899 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13572 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 5.90D+02 1.75D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.10D+01 2.03D+00. 135 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 2.17D+00 2.59D-01. 135 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 5.17D-02 3.78D-02. 135 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.64D-04 3.98D-03. 135 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 9.39D-06 3.48D-04. 135 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 7.51D-08 2.73D-05. 91 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 5.89D-10 2.82D-06. 29 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 4.65D-12 1.62D-07. 4 vectors produced by pass 9 Test12= 6.34D-14 1.00D-09 XBig12= 4.16D-14 1.28D-08. 3 vectors produced by pass 10 Test12= 6.34D-14 1.00D-09 XBig12= 1.75D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1072 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.896 0.030 313.616 26.509 -0.048 136.677 419.682 0.019 344.410 22.336 -0.055 160.997 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01568 0.04505 0.04969 0.03228 0.03228 -0.02541 -0.00256 -0.02541 -0.00256 0.03661 0.00116 0.00116 -0.00298 -0.05896 0.01623 0.01623 -0.03413 -0.03413 -0.01526 0.01738 -0.01523 0.01891 0.00071 -0.00139 0.00071 -0.01523 0.01738 -0.01525 0.01891 0.00071 0.00071 -0.00139 0.00211 0.00080 0.00004 0.00007 0.00008 0.00079 0.00007 0.00004 0.00008 0.00026 0.00003 0.00003 0.00010 -17.62951 -27.31027 71.27842 36.29216 36.29030 -28.56378 -11.43815 -28.56301 -11.43802 41.15309 5.20387 5.20370 -13.32952 -19.04981 18.24407 18.24910 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chk=17_adduct_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 14 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 2 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_adduct_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1200 A 1055 A 1055 1615 1200 88 87 2138.8930472686 45 45 45 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0387675678 0.000000 1.222496 0.000000 3.009795 4.232289 0.000000 5.364176 6.562492 2.514933 0.000000 5.364260 6.562586 2.514963 2.341540 0.000000 6.720331 7.926074 3.797446 1.380147 2.736218 0.000000 5.066596 6.202013 2.628263 1.093021 3.303642 2.180416 0.000000 6.720390 7.926144 3.797458 2.736214 1.380139 2.383936 3.827469 0.000000 5.066749 6.202186 2.628309 3.303640 1.093024 3.827475 4.150834 2.180417 0.000000 7.337328 8.559374 4.329428 2.407787 2.407790 1.394618 3.419316 1.394628 3.419325 0.000000 7.435295 8.611960 4.640186 2.125516 3.825870 1.090688 2.495738 3.390029 4.916040 2.172348 0.000000 7.435405 8.612090 4.640215 3.825866 2.125515 3.390023 4.916035 1.090687 2.495749 2.172350 4.321707 0.000000 8.428026 9.649919 5.420564 3.402950 3.402949 2.171600 4.337413 2.171605 4.337419 1.091227 2.529212 2.529205 0.000000 4.521991 5.744434 1.512517 1.371023 1.371038 2.408985 2.077823 2.408987 2.077837 2.817420 3.376324 3.376333 3.908643 0.000000 1.482182 2.356000 2.584173 5.097949 4.475701 6.351077 5.110622 5.854146 3.944384 6.699080 7.222304 6.416126 7.772789 3.970869 0.000000 1.482184 2.356006 2.584147 4.475544 5.097944 5.853991 3.944170 6.351026 5.110686 6.698967 6.415919 7.222291 7.772667 3.970804 2.544420 0.000000 2.553877 3.653171 1.568890 3.060012 3.949433 4.437464 2.553584 5.102767 4.191938 5.328056 5.005279 6.046432 6.390298 2.694465 2.965012 1.420241 0.000000 2.553897 3.653195 1.568889 3.949445 3.060139 5.102824 4.191902 4.437590 2.553747 5.328158 6.046465 5.005441 6.390406 2.694517 1.420280 2.965008 2.662353 0.000000 2.453892 2.745796 3.875920 5.380240 6.359189 6.723235 4.627786 7.543352 6.464418 7.727197 7.110349 8.471601 8.768205 5.136315 3.800973 1.400115 2.443224 4.362945 0.000000 3.734750 4.128435 4.366323 5.220384 6.668715 6.455654 4.277908 7.694575 6.987497 7.626584 6.634362 8.706087 8.598210 5.335842 4.950184 2.407026 2.797708 5.234978 1.382830 0.000000 4.197870 4.912945 3.784211 4.040204 5.785311 5.186028 3.018597 6.659718 6.285502 6.428582 5.278820 7.714455 7.351564 4.415666 5.100167 2.716580 2.333677 4.994143 2.373879 1.398582 0.000000 3.770802 4.742862 2.565551 2.823987 4.465281 4.075779 1.909666 5.365851 4.985480 5.231271 4.359839 6.410105 6.206321 3.095714 4.324054 2.386864 1.360107 3.930986 2.765852 2.397560 1.320442 0.000000 2.601773 2.371877 4.724651 6.425767 7.237305 7.781204 5.708173 8.475604 7.227658 8.741946 8.194992 9.360708 9.796115 6.080494 4.078080 2.140844 3.419279 4.929258 1.091868 2.172643 3.388977 3.857007 0.000000 4.620849 4.806822 5.456488 6.180110 7.734847 7.354388 5.183130 8.724261 8.075609 8.579962 7.426158 9.750753 9.517045 6.390514 5.928045 3.410875 3.887729 6.301727 2.167915 1.090964 2.170495 3.373556 2.544730 0.000000 5.294024 5.992579 4.620955 4.319244 6.341629 5.257639 3.228933 7.042262 6.974665 6.596292 5.121202 8.125271 7.416770 4.983624 6.161377 3.812381 3.301492 5.950963 3.376869 2.166912 1.096431 2.055578 4.316839 2.507637 0.000000 4.197878 4.912959 3.784233 5.785426 4.040451 6.659921 6.285545 5.186339 3.018873 6.428870 7.714641 5.279205 7.351882 4.415793 2.716589 5.100164 4.994152 2.333688 6.447649 7.470174 7.322635 6.257575 6.793906 8.506717 8.284130 0.000000 3.734766 4.128467 4.366326 6.668768 5.220583 7.694707 6.987475 6.455902 4.278149 7.626801 8.706194 6.634688 8.598456 5.335926 2.407027 4.950187 5.234973 2.797713 6.164490 7.353565 7.470169 6.581784 6.288000 8.314398 8.509104 1.398551 0.000000 2.453885 2.745804 3.875914 6.359188 5.380406 7.543414 6.464339 6.723423 4.628012 7.727339 8.471625 7.110608 8.768366 5.136369 1.400086 3.800959 4.362921 2.443229 4.907626 6.164468 6.447629 5.720525 4.942598 7.073960 7.522703 2.373875 1.382854 0.000000 3.770786 4.742854 2.565535 4.465358 2.824197 5.366004 4.985495 4.076026 1.909919 5.231495 6.410241 4.360140 6.206564 3.095806 2.386862 4.324015 3.930961 1.360073 5.720514 6.581757 6.257537 5.109280 6.250464 7.654078 7.160303 1.320476 2.397554 2.765842 0.000000 2.601810 2.371931 4.724672 7.237310 6.425936 8.475664 7.227584 7.781389 5.708402 8.742084 9.360726 8.195248 9.796270 6.080559 2.140840 4.078116 4.929270 3.419305 4.942643 6.288021 6.793933 6.250513 4.734942 7.086714 7.888798 3.388955 2.172640 1.091869 3.856998 0.000000 5.294027 5.992598 4.620945 6.341735 4.319457 7.042471 6.974703 5.257953 3.229145 6.596594 8.125472 5.121608 7.417115 4.983723 3.812386 6.161359 5.950948 3.301475 7.522710 8.509091 8.284104 7.160311 7.888766 9.558091 9.207674 1.096427 2.166909 3.376884 2.055584 4.316835 0.000000 4.620841 4.806823 5.456493 7.734917 6.180336 8.724423 8.075593 7.354684 5.183394 8.580226 9.750891 7.426548 9.517348 6.390613 3.410856 5.928031 6.301712 3.887735 7.073959 8.314377 8.506701 7.654096 7.086664 9.238897 9.558091 2.170487 1.090964 2.167913 3.373573 2.544679 2.507681 0.000000 5.057902 5.874482 4.036367 4.673704 4.674111 5.402117 4.770280 5.402447 4.771101 5.752389 6.002543 6.003082 6.565913 4.260922 4.810016 4.809238 4.341592 4.342466 5.603916 5.942077 5.523692 4.779923 6.224537 6.778264 6.117910 5.525615 5.943865 5.605179 4.781443 6.225660 6.120073 6.780231 0.000000 5.298450 6.214183 3.848639 4.506853 3.831659 5.094760 4.917014 4.497140 3.767962 5.107107 5.873703 4.910049 5.892862 3.835935 4.643707 5.261059 4.654437 3.907089 6.308849 6.768044 6.254657 5.275428 6.955260 7.710249 6.897457 4.639252 5.304139 5.292188 3.943477 6.082487 5.044435 6.102827 1.443143 0.000000 5.589548 6.374626 4.561402 5.512910 4.541860 6.106812 5.942395 5.229951 4.243245 5.995975 6.927572 5.474501 6.749544 4.700290 4.816670 5.814338 5.406734 4.258486 6.877222 7.487046 7.117703 6.173170 7.395361 8.416258 7.829265 4.487485 5.040105 5.180618 4.099984 5.912204 4.786985 5.685176 2.094416 1.101195 0.000000 6.266860 7.239042 4.431406 4.510963 3.844764 4.798608 5.050530 4.166416 3.954881 4.650525 5.519809 4.493743 5.284299 4.039089 5.584561 6.101838 5.311676 4.678486 7.134710 7.449989 6.771945 5.751793 7.860191 8.382866 7.286711 5.334926 6.166917 6.264500 4.576431 7.108664 5.587424 6.951381 2.095196 1.101250 1.778918 0.000000 4.632228 5.648876 2.903745 3.822192 2.881028 4.532738 4.314077 3.757987 2.725493 4.525682 5.428671 4.222100 5.418132 2.921773 3.826379 4.636201 3.949053 2.902401 5.825393 6.353629 5.811453 4.709881 6.512339 7.366894 6.524077 3.748297 4.534523 4.551545 2.901906 5.445855 4.214583 5.420917 2.145601 1.112455 1.782037 1.789603 0.000000 5.298194 6.213902 3.848527 3.831218 4.507266 4.496851 3.766984 5.095164 4.917744 5.107210 4.909527 5.874301 5.892993 3.835914 5.261519 4.642709 3.906007 4.655053 5.290682 5.302054 4.636956 3.941617 6.081144 6.100565 5.041874 6.256141 6.769350 6.309686 5.276620 6.955970 6.899173 7.711704 1.443151 2.405966 3.353949 2.633792 2.778910 0.000000 6.266897 7.238997 4.431756 3.844747 4.512011 4.166526 3.954212 4.799668 5.051899 4.651168 4.493466 5.521093 5.284933 4.039605 6.102669 5.583860 4.677777 5.312751 6.263189 6.164952 5.332764 4.574840 7.107467 6.949126 5.584849 6.773991 7.451761 7.135925 5.753556 7.861225 7.289064 8.384804 2.095184 2.634002 3.617993 2.379361 3.101194 1.101252 0.000000 5.588640 6.373657 4.560869 4.541263 5.513137 5.229649 4.242007 6.107165 5.942878 5.996110 5.474001 6.928153 6.749787 4.700017 5.814250 4.814957 4.256826 5.406876 5.178234 5.037052 4.484330 4.097502 5.909987 5.681889 4.783559 7.118795 7.487921 6.877550 6.173954 7.395539 7.830659 8.417311 2.094415 3.353964 4.171464 3.618016 3.797116 1.101191 1.778913 0.000000 4.632199 5.648880 2.903553 2.880355 3.822152 3.757403 2.724458 4.532613 4.314314 4.525338 4.221392 5.428666 5.417797 2.921468 4.636606 3.825771 2.901539 3.949468 4.550666 4.533197 3.746629 2.900351 5.445158 5.419541 4.212753 5.812400 6.354520 5.826037 4.710610 6.512951 6.525112 7.367876 2.145633 2.778713 3.797092 3.100491 2.695070 1.112445 1.789604 1.782012 0.000000 4.074970 4.699200 3.976571 5.262237 5.262481 6.242526 5.182003 6.242712 5.182541 6.703967 6.873579 6.873887 7.621019 4.687071 4.038094 4.037419 4.003046 4.003744 4.739829 5.310347 5.229437 4.659009 5.170785 6.107006 5.987657 5.230923 5.311818 4.740923 4.660145 5.171782 5.989278 6.108601 1.444117 2.399541 2.648995 3.352404 2.738121 2.399631 3.352444 2.648895 2.738473 0.000000 4.413096 4.875653 4.645884 5.784301 6.134170 6.779108 5.518180 7.085292 6.151698 7.396569 7.277837 7.788619 8.296896 5.400367 4.708763 4.199809 4.316223 4.834657 4.578585 5.013338 5.065784 4.764341 4.933002 5.657773 5.746482 6.221793 6.183629 5.450554 5.639427 5.724701 7.030615 6.962290 2.096131 3.351236 3.634342 4.176893 3.761103 2.636201 3.634807 2.405077 3.058133 1.100868 0.000000 4.413992 4.876512 4.646616 6.134359 5.785159 7.085444 6.151573 6.779787 5.519465 7.396938 7.788561 7.278660 8.297203 5.400956 4.201547 4.708828 4.834644 4.317884 5.450047 6.182611 6.220751 5.638825 5.724259 6.961042 7.029320 5.068456 5.016102 4.580906 4.766503 4.935170 5.749263 5.660679 2.096125 2.636435 2.405525 3.635081 3.058238 3.351270 4.176839 3.634053 3.761556 1.100875 1.779213 0.000000 2.999287 3.735910 3.080063 4.741067 4.740951 5.875297 4.615552 5.875180 4.615417 6.395112 6.562863 6.562680 7.392092 4.046038 3.003523 3.003443 3.055641 3.055710 3.860260 4.575568 4.545819 3.910809 4.326646 5.461634 5.424848 4.545958 4.575707 3.860361 3.910890 4.326766 5.424982 5.461767 2.142301 2.750297 3.103300 3.762405 2.622905 2.750821 3.762901 3.103732 2.623821 1.112483 1.786576 1.786536 0.000000 C19H20BN4O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0404999999999 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;34,38,42,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;/rA:45nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHNCHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:2.7364,.0001,-.4686;3.952,.0004,-.3387;-.257,-.0006,-.7823;-2.4774,1.1698,-.9406;-2.4771,-1.1717,-.9396;-3.8559,1.1908,-1.004;-1.8648,2.0745,-.9121;-3.8556,-1.1932,-1.003;-1.8642,-2.0763,-.9104;-4.5791,-.0013,-1.0342;-4.3563,2.1596,-1.0291;-4.3557,-2.1621,-1.0271;-5.6693,-.0015,-1.0819;-1.7648,-.0008,-.9019;1.9802,-1.2722,-.5462;1.9796,1.2722,-.5469;.5689,1.3308,-.7005;.5695,-1.3315,-.6997;2.7246,2.454,-.4537;2.0814,3.6768,-.5109;.6913,3.661,-.6634;-.0231,2.5541,-.7538;3.8066,2.3679,-.335;2.6258,4.6196,-.4402;.1331,4.6034,-.7135;.6928,-3.6617,-.6613;2.0829,-3.6768,-.5088;2.7256,-2.4537,-.4523;-.022,-2.5551,-.7523;3.8076,-2.3671,-.3337;.135,-4.6043,-.7108;2.6277,-4.6193,-.4376;-.7159,.0019,3.2279;-1.3252,-1.2014,2.7147;-.9064,-2.0838,3.2233;-2.4098,-1.1879,2.9046;-1.1713,-1.3468,1.6226;-1.3253,1.2046,2.7131;-2.4099,1.1915,2.9035;-.9062,2.0877,3.2202;-1.1719,1.3483,1.6207;.7198,.0018,3.0725;1.1538,.892,3.5533;1.1539,-.8873,3.5553;1.0457,.0006,2.0088; 0.2604649 0.2120739 0.1673518 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1181 1181 1181 1181 1181 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1054.64656637235 -1054.90748877500 -0.260922402644 -1055.17670823981 -0.269219464814 -1055.17701476847 -0.000306528653 -1055.17706619387 -0.000051425402 -1055.17708016303 -0.000013969161 -1055.17708127077 -0.000001107744 -1055.17708158187 -0.000000311098 -1055.17708168623 -0.000000104363 -1055.17708174228 -0.000000056047 -1055.17708177702 -0.000000034739 -1055.17708178799 -0.000000010968 -1055.17708179193 -0.000000003938 -1055.17708179258 -0.000000000658 -1055.17708179291 -0.000000000324 -1055.17708179305 -0.000000000137 -1055.17708179304 0.000000000006 -1055.17708179 17 0.7886 1.049518887011e+03 -6.731943953502e+03 2.488393704996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569958354 LenY= 1568517154 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7886 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H N C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 14 13 1 1 1 13 1 1 1 13 1 1 1 -0.01035 0.01472 0.01274 0.01156 0.01156 -0.01305 -0.00250 -0.01305 -0.00250 0.01320 0.00111 0.00111 -0.00293 -0.03559 0.00477 0.00477 -0.02289 -0.02289 -0.00753 0.00641 -0.00739 0.00615 0.00068 -0.00136 0.00069 -0.00739 0.00641 -0.00753 0.00616 0.00068 0.00069 -0.00136 0.00174 0.00047 0.00005 0.00006 0.00004 0.00047 0.00006 0.00005 0.00004 0.00005 0.00002 0.00002 0.00011 -11.63887 -8.92463 18.27624 12.99106 12.99138 -14.67468 -11.18703 -14.67441 -11.18635 14.83668 4.96327 4.96313 -13.08384 -11.49961 5.36651 5.36764 -25.73042 -25.73142 -8.46869 7.20191 -8.31172 1.98867 3.04116 -6.06565 3.09692 -8.31204 7.20176 -8.46797 1.98932 3.04112 3.09705 -6.06540 0.56161 0.53269 0.20171 0.27635 0.19791 0.53207 0.27682 0.20179 0.19867 0.06049 0.11084 0.11127 0.49263 -4.15304 -3.18453 6.52142 4.63553 4.63565 -5.23629 -3.99181 -5.23620 -3.99157 5.29410 1.77102 1.77097 -4.66864 -4.10335 1.91490 1.91531 -9.18126 -9.18161 -3.02184 2.56982 -2.96583 0.70961 1.08516 -2.16437 1.10506 -2.96594 2.56977 -3.02158 0.70984 1.08515 1.10510 -2.16429 0.20039 0.19008 0.07198 0.09861 0.07062 0.18985 0.09877 0.07200 0.07089 0.02159 0.03955 0.03970 0.17578 -3.88231 -2.97694 6.09630 4.33335 4.33346 -4.89495 -3.73159 -4.89486 -3.73136 4.94898 1.65557 1.65552 -4.36430 -3.83586 1.79008 1.79045 -8.58275 -8.58308 -2.82485 2.40230 -2.77249 0.66335 1.01442 -2.02328 1.03302 -2.77260 2.40225 -2.82461 0.66356 1.01441 1.03306 -2.02320 0.18733 0.17769 0.06728 0.09218 0.06602 0.17748 0.09234 0.06731 0.06627 0.02018 0.03697 0.03712 0.16432 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.012741 -0.238222 -0.126019 -0.090797 -0.090795 0.047359 -0.002040 0.047360 -0.002035 -0.103256 0.004544 0.004545 0.014597 0.063631 -0.051350 -0.051362 0.011917 0.011914 0.023586 -0.049621 0.028526 -0.077069 -0.002576 -0.003753 0.001194 0.028530 -0.049618 0.023587 -0.077079 -0.002575 0.001196 -0.003748 -0.001365 -0.002287 -0.000889 -0.000284 -0.002139 -0.002286 -0.000284 -0.000889 -0.002138 -0.001382 -0.000694 -0.000693 -0.000579 -0.004961 -0.245449 -0.127642 -0.094093 -0.094087 0.041213 0.004746 0.041210 0.004741 -0.112915 -0.001414 -0.001416 -0.015082 0.074261 -0.053223 -0.053233 0.015310 0.015315 0.031166 -0.048434 0.029784 -0.072517 0.005406 0.003832 0.000886 0.029780 -0.048432 0.031164 -0.072530 0.005405 0.000884 0.003826 -0.001792 -0.002644 -0.000441 -0.001230 -0.001620 -0.002640 -0.001227 -0.000438 -0.001611 -0.002354 -0.000974 -0.000975 -0.003779 -0.007779 0.483671 0.253661 0.184890 0.184882 -0.088572 -0.002706 -0.088570 -0.002706 0.216171 -0.003130 -0.003129 0.000485 -0.137893 0.104573 0.104595 -0.027227 -0.027229 -0.054751 0.098055 -0.058310 0.149586 -0.002830 -0.000079 -0.002080 -0.058310 0.098050 -0.054751 0.149609 -0.002830 -0.002080 -0.000078 0.003157 0.004931 0.001329 0.001514 0.003760 0.004926 0.001512 0.001326 0.003749 0.003736 0.001667 0.001668 0.004358 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.000004 -0.000021 -0.000009 0.001455 -0.001466 0.003262 0.007598 -0.003254 -0.007599 -0.000005 0.002670 -0.002668 0.000004 0.000004 -0.001631 0.001622 -0.003094 0.003095 0.000387 0.002700 0.003716 0.001293 0.001445 0.006033 0.003024 -0.003711 -0.002710 -0.000385 -0.001308 -0.001447 -0.003024 -0.006037 -0.000001 0.000343 0.000010 0.000304 0.001812 -0.000345 -0.000305 -0.000010 -0.001815 0.000000 0.000174 -0.000173 0.000001 0.002318 -0.077328 -0.035197 -0.013120 -0.013094 0.006088 0.000300 0.006087 0.000307 -0.013381 0.000381 0.000383 0.000642 0.013868 -0.018148 -0.018150 0.003967 0.003958 0.008715 -0.016739 0.009619 -0.021689 0.000022 -0.000355 0.000386 0.009622 -0.016736 0.008715 -0.021706 0.000023 0.000388 -0.000352 -0.000687 -0.001579 -0.000268 -0.001046 -0.002078 -0.001576 -0.001045 -0.000268 -0.002076 0.000127 0.000531 0.000531 0.002350 -0.000000 0.000194 0.000103 -0.000714 0.000958 -0.000200 0.000338 0.000082 -0.000343 0.000153 0.000096 -0.000098 0.000007 -0.000088 0.000746 -0.000662 -0.000504 0.000485 0.001017 -0.001620 0.001394 -0.001904 0.000217 0.000702 0.000332 -0.001441 0.001698 -0.001063 0.002023 -0.000222 -0.000333 -0.000704 0.000004 -0.001024 -0.001278 -0.000785 -0.003830 0.001036 0.000789 0.001281 0.003836 0.000004 0.000598 -0.000594 0.000003 -0.1108 2.0E-4 0.9938 -2.0E-4 1.0 -2.0E-4 0.9938 2.0E-4 0.1108 -0.008 -0.005 0.013 -1.079 -0.666 1.744 -0.385 -0.238 0.622 -0.36 -0.222 0.582 1 C 13 0.9944 2.0E-4 0.1053 -2.0E-4 1.0 -3.0E-4 -0.1053 3.0E-4 0.9944 -0.2464 -0.2454 0.4919 17.83 17.761 -35.591 6.362 6.337 -12.7 5.948 5.924 -11.872 2 O 17 0.9958 -0.0 0.0915 0.0 1.0 -3.0E-4 -0.0915 3.0E-4 0.9958 -0.1293 -0.1276 0.2569 -22.13 -21.854 43.984 -7.897 -7.798 15.695 -7.382 -7.29 14.672 3 B 11 -0.3961 0.9181 -0.0162 0.917 0.3964 0.0447 -0.0474 -0.0028 0.9989 -0.0947 -0.0908 0.1855 -12.709 -12.185 24.894 -4.535 -4.348 8.883 -4.239 -4.065 8.304 4 C 13 0.396 0.9181 0.0154 0.917 -0.3963 0.0449 -0.0474 0.0037 0.9989 -0.0947 -0.0908 0.1855 -12.708 -12.185 24.893 -4.535 -4.348 8.882 -4.239 -4.064 8.303 5 C 13 -0.0447 0.0027 0.999 -0.3851 0.9227 -0.0197 0.9218 0.3856 0.0402 -0.0888 0.0399 0.049 -11.922 5.348 6.574 -4.254 1.908 2.346 -3.977 1.784 2.193 6 C 13 0.8391 -0.5438 -0.016 -0.0062 -0.0389 0.9992 0.544 0.8383 0.036 -0.007 -0.0027 0.0097 -3.718 -1.452 5.17 -1.327 -0.518 1.845 -1.24 -0.484 1.725 7 H 1 -0.0447 -0.0018 0.999 0.3848 0.9228 0.0188 0.9219 -0.3853 0.0406 -0.0888 0.0399 0.049 -11.922 5.348 6.574 -4.254 1.908 2.346 -3.977 1.784 2.193 8 C 13 0.8389 0.544 -0.0166 -0.006 0.0398 0.9992 -0.5442 0.8382 -0.0367 -0.007 -0.0027 0.0097 -3.718 -1.452 5.17 -1.327 -0.518 1.845 -1.24 -0.484 1.725 9 H 1 -1.0E-4 1.0 -5.0E-4 0.9991 2.0E-4 0.0418 -0.0418 5.0E-4 0.9991 -0.1129 -0.1038 0.2167 -15.152 -13.931 29.083 -5.407 -4.971 10.378 -5.054 -4.647 9.701 10 C 13 -0.0648 0.0445 0.9969 -0.3536 0.9332 -0.0646 0.9331 0.3567 0.0448 -0.0031 -0.0024 0.0056 -1.681 -1.298 2.979 -0.6 -0.463 1.063 -0.561 -0.433 0.994 11 H 1 -0.0648 -0.0436 0.9969 0.3534 0.9333 0.0638 0.9332 -0.3565 0.0451 -0.0031 -0.0024 0.0056 -1.681 -1.298 2.979 -0.6 -0.463 1.063 -0.561 -0.433 0.994 12 H 1 -1.0E-4 1.0 -5.0E-4 -0.0453 5.0E-4 0.999 0.999 2.0E-4 0.0453 -0.0151 5.0E-4 0.0146 -8.047 0.243 7.804 -2.871 0.087 2.785 -2.684 0.081 2.603 13 H 1 -0.0683 4.0E-4 0.9977 0.9977 2.0E-4 0.0683 -1.0E-4 1.0 -4.0E-4 -0.1388 0.0646 0.0743 -5.355 2.491 2.864 -1.911 0.889 1.022 -1.786 0.831 0.955 14 N 14 0.726 0.6831 0.0794 -0.6781 0.7303 -0.0822 -0.1142 0.0058 0.9934 -0.0549 -0.0518 0.1067 -7.363 -6.95 14.313 -2.627 -2.48 5.107 -2.456 -2.318 4.774 15 C 13 0.7264 -0.6827 0.0798 0.6778 0.7307 0.0817 -0.1141 -0.0053 0.9935 -0.0549 -0.0518 0.1067 -7.365 -6.951 14.316 -2.628 -2.48 5.108 -2.457 -2.319 4.775 16 C 13 -0.0995 0.0045 0.995 0.8422 0.533 0.0818 -0.53 0.8461 -0.0568 -0.0276 0.0103 0.0173 -3.707 1.388 2.319 -1.323 0.495 0.827 -1.237 0.463 0.774 17 C 13 -0.0993 -0.0041 0.995 0.8425 -0.5325 0.0819 0.5295 0.8464 0.0563 -0.0276 0.0103 0.0173 -3.707 1.388 2.319 -1.323 0.495 0.828 -1.237 0.463 0.774 18 C 13 -0.1092 -0.0112 0.994 0.9914 -0.0741 0.1081 0.0724 0.9972 0.0191 -0.0557 0.0245 0.0312 -7.477 3.289 4.189 -2.668 1.173 1.495 -2.494 1.097 1.397 19 C 13 0.8666 -0.4906 0.0908 0.4863 0.8713 0.0658 -0.1114 -0.0129 0.9937 -0.0529 -0.047 0.1 -7.099 -6.314 13.413 -2.533 -2.253 4.786 -2.368 -2.106 4.474 20 C 13 -0.1083 -0.011 0.9941 0.7136 -0.697 0.07 0.6921 0.7169 0.0834 -0.0594 0.0258 0.0335 -7.967 3.467 4.5 -2.843 1.237 1.606 -2.658 1.157 1.501 21 C 13 0.9826 -0.1614 0.0918 0.1598 0.9869 0.0241 -0.0944 -0.009 0.9955 -0.0793 -0.0724 0.1517 -3.059 -2.791 5.849 -1.091 -0.996 2.087 -1.02 -0.931 1.951 22 N 14 0.6167 -0.1283 0.7767 0.768 -0.1183 -0.6294 0.1727 0.9846 0.0256 -0.0028 -0.0028 0.0057 -1.52 -1.503 3.023 -0.542 -0.536 1.079 -0.507 -0.501 1.008 23 H 1 0.8702 -0.4841 0.0918 -0.1099 -0.009 0.9939 0.4803 0.875 0.061 -0.0071 -0.0 0.0072 -3.813 -0.025 3.838 -1.361 -0.009 1.369 -1.272 -0.008 1.28 24 H 1 -0.1824 0.0752 0.9803 -0.6667 0.7234 -0.1795 0.7227 0.6863 0.0819 -0.0021 -0.002 0.0041 -1.135 -1.058 2.193 -0.405 -0.378 0.783 -0.379 -0.353 0.732 25 H 1 -0.1083 0.0116 0.994 0.7133 0.6974 0.0696 -0.6924 0.7166 -0.0838 -0.0594 0.0258 0.0335 -7.968 3.468 4.5 -2.843 1.237 1.606 -2.658 1.157 1.501 26 C 13 0.8665 0.491 0.0905 -0.4867 0.8711 -0.0663 -0.1114 0.0134 0.9937 -0.0529 -0.047 0.0999 -7.099 -6.313 13.412 -2.533 -2.253 4.786 -2.368 -2.106 4.474 27 C 13 -0.1092 0.0117 0.994 0.9913 0.0746 0.108 -0.0729 0.9971 -0.0197 -0.0557 0.0245 0.0312 -7.477 3.289 4.188 -2.668 1.173 1.495 -2.494 1.097 1.397 28 C 13 0.9825 0.162 0.0917 -0.1604 0.9868 -0.0247 -0.0945 0.0095 0.9955 -0.0793 -0.0724 0.1517 -3.059 -2.791 5.85 -1.092 -0.996 2.088 -1.02 -0.931 1.951 29 N 14 0.6194 0.1294 0.7744 0.7658 0.1178 -0.6322 -0.173 0.9846 -0.0262 -0.0028 -0.0028 0.0057 -1.52 -1.503 3.023 -0.542 -0.536 1.079 -0.507 -0.501 1.008 30 H 1 -0.1824 -0.0747 0.9804 0.6665 0.7237 0.1791 0.7229 -0.6861 0.0822 -0.0021 -0.002 0.0041 -1.135 -1.058 2.193 -0.405 -0.378 0.783 -0.379 -0.353 0.732 31 H 1 0.87 0.4845 0.0915 -0.1099 0.0095 0.9939 -0.4807 0.8747 -0.0615 -0.0071 -0.0 0.0072 -3.813 -0.025 3.838 -1.361 -0.009 1.369 -1.272 -0.008 1.28 32 H 1 4.0E-4 1.0 -7.0E-4 0.9891 -3.0E-4 0.147 -0.147 7.0E-4 0.9891 -0.0018 -0.0015 0.0033 -0.069 -0.057 0.126 -0.025 -0.02 0.045 -0.023 -0.019 0.042 33 N 14 -0.4823 0.8758 0.0174 0.8517 0.4642 0.2432 -0.2049 -0.1321 0.9698 -0.0029 -0.0026 0.0054 -0.383 -0.342 0.725 -0.137 -0.122 0.259 -0.128 -0.114 0.242 34 C 13 0.4109 0.7925 0.4507 0.9079 -0.4007 -0.1232 -0.083 -0.4598 0.8842 -0.0012 -9.0E-4 0.002 -0.62 -0.457 1.077 -0.221 -0.163 0.384 -0.207 -0.152 0.359 35 H 1 -0.0317 0.9686 0.2464 0.9153 -0.0709 0.3964 -0.4014 -0.2381 0.8844 -0.0014 -8.0E-4 0.0022 -0.768 -0.406 1.174 -0.274 -0.145 0.419 -0.256 -0.135 0.392 36 H 1 -0.4992 0.8225 0.2727 0.8147 0.3383 0.4709 -0.2951 -0.4572 0.839 -0.004 -0.0026 0.0066 -2.129 -1.381 3.51 -0.76 -0.493 1.252 -0.71 -0.461 1.171 37 H 1 0.4815 0.8763 -0.0191 0.8522 -0.4629 0.2438 -0.2047 0.1337 0.9696 -0.0029 -0.0025 0.0054 -0.383 -0.342 0.725 -0.137 -0.122 0.259 -0.128 -0.114 0.242 38 C 13 0.0315 0.9683 -0.2477 0.9154 0.0716 0.3962 -0.4014 0.2392 0.8841 -0.0014 -8.0E-4 0.0022 -0.768 -0.406 1.174 -0.274 -0.145 0.419 -0.256 -0.135 0.391 39 H 1 -0.4109 0.792 -0.4516 0.9079 0.4005 -0.1236 -0.083 0.4608 0.8836 -0.0012 -9.0E-4 0.002 -0.62 -0.457 1.077 -0.221 -0.163 0.384 -0.207 -0.152 0.359 40 H 1 0.4991 0.8222 -0.2736 0.8147 -0.3377 0.4714 -0.2952 0.4582 0.8384 -0.004 -0.0026 0.0066 -2.129 -1.38 3.509 -0.76 -0.493 1.252 -0.71 -0.46 1.17 41 H 1 1.0E-4 1.0 -7.0E-4 0.9997 -1.0E-4 -0.0249 0.0249 7.0E-4 0.9997 -0.0024 -0.0014 0.0037 -0.316 -0.186 0.502 -0.113 -0.066 0.179 -0.105 -0.062 0.167 42 C 13 -0.1811 0.968 -0.1735 0.9612 0.1368 -0.2397 0.2083 0.2102 0.9552 -0.0011 -8.0E-4 0.0019 -0.594 -0.428 1.022 -0.212 -0.153 0.364 -0.198 -0.143 0.341 43 H 1 0.1806 0.9683 0.1724 0.9612 -0.1366 -0.2395 0.2083 -0.2089 0.9555 -0.0011 -8.0E-4 0.0019 -0.594 -0.427 1.021 -0.212 -0.153 0.364 -0.198 -0.143 0.341 44 H 1 PT23181.300S 2024-07-10T21:57:34.000 -19.22135 -14.52145 -14.43161 -14.43161 -14.41504 -10.36233 -10.34255 -10.34253 -10.33029 -10.32771 -10.32770 -10.31939 -10.31937 -10.31384 -10.31383 -10.30359 -10.30358 -10.29634 -10.29633 -10.29574 -10.29574 -10.29073 -10.29073 -10.28793 -6.84682 -1.13265 -1.09746 -1.04422 -1.04323 -1.01462 -0.94032 -0.91250 -0.90498 -0.88989 -0.88212 -0.85438 -0.79299 -0.79083 -0.77260 -0.76178 -0.75953 -0.73446 -0.72856 -0.70317 -0.67912 -0.67222 -0.64432 -0.61985 -0.61522 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-07-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1055.1770818 S2=0.788586 S2-1=0. S2A=0.751375 RMSD=3.351e-09 Dipole=-1.981316,0.0564775,-0.1982826 Quadrupole=2.8565685,10.6139484,-13.4705169,0.177983,2.8821078,0.2072831 PG=C01 [X(C19H20B1N4O1)] 0 2.6174561581 -0.0917812176 0.1324754012 0 3.8394880481 -0.1250382828 0.1270795411 0 -0.3911633115 -0.0099591356 0.15191204 0 -2.5824303125 1.2199592656 0.2545560658 0 -2.6463850061 -1.1205434249 0.2268637752 0 -3.9584465755 1.2777050131 0.3442771486 0 -1.9457451787 2.1079471355 0.2261793944 0 -4.0235492807 -1.1051757461 0.3161124569 0 -2.0591165352 -2.0410465062 0.1769494106 0 -4.7130516501 0.1054119213 0.3797579133 0 -4.4317089749 2.2594536152 0.3866049029 0 -4.5497457794 -2.060339744 0.3355596677 0 -5.8014420882 0.1342825398 0.4528948778 0 -1.9023719443 0.0307431338 0.1998706701 0 1.8225989373 -1.3427744724 0.1234254373 0 1.891939943 1.2005174272 0.1539369897 0 0.4750620748 1.2981044083 0.1580786265 0 0.4024662407 -1.3630674016 0.1261653253 0 2.6748721133 2.3610045326 0.1786303449 0 2.0631752753 3.6008381567 0.2079294984 0 0.6647779088 3.6234779621 0.2099837635 0 -0.0853613158 2.5370778297 0.1856546403 0 3.7605595419 2.2450242093 0.175825783 0 2.6377193418 4.5280045969 0.2294825349 0 0.1306392964 4.5807147286 0.233519852 0 0.4651703797 -3.6959093041 0.1221853521 0 1.8626931549 -3.7494648665 0.1197523659 0 2.5410814178 -2.5444443742 0.1197781222 0 -0.2246395552 -2.5699362719 0.1244051773 0 3.6314805582 -2.4878168628 0.1190345028 0 -0.1203953023 -4.6228747585 0.1231125126 0 2.3858771055 -4.7067946415 0.1187040592 0 -0.4047877914 -0.0565619369 4.1879870288 0 -1.0998191146 -1.2357277049 3.7306441837 0 -0.6519492556 -2.1363237573 4.1789399473 0 -2.156164621 -1.1969433821 4.039481675 0 -1.0713847768 -1.3684337434 2.6264985302 0 -1.0339296703 1.1691738629 3.758524757 0 -2.0908636418 1.1813553422 4.0675539007 0 -0.5373655294 2.0332908884 4.2268693191 0 -0.9980603984 1.325458346 2.6576970041 0 1.0044850779 -0.0916248593 3.8746281168 0 1.5131527304 0.7795226534 4.3153880772 0 1.464475739 -0.9989131169 4.2955355149 0 1.2108749269 -0.0851163671 2.7814770518